# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_bo2089
_database_code_depnum_ccdc_archive 'CCDC 938714'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H64 N8 O22 Zn4'
_chemical_formula_weight         1390.56

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.4550(17)
_cell_length_b                   13.485(3)
_cell_length_c                   14.017(3)
_cell_angle_alpha                115.54(3)
_cell_angle_beta                 95.02(3)
_cell_angle_gamma                94.99(3)
_cell_volume                     1422.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    153.1500
_cell_measurement_reflns_used    5584
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.00

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.4150
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.0550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             714
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153.1500
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14713
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5551
_reflns_number_gt                4695
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0430P)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         5551
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Zn1 Zn 0.70759(3) 0.88095(2) 0.75344(2) 0.02043(9) Uani 1 1 d . . .
Zn2 Zn 0.60413(3) 1.00517(2) 0.60460(2) 0.02051(9) Uani 1 1 d . . .
O9 O 0.7744(2) 0.48231(15) 1.02087(14) 0.0318(4) Uani 1 1 d . . .
O2 O 0.5802(2) 0.85887(14) 0.61619(14) 0.0277(4) Uani 1 1 d . . .
O3 O 0.8167(2) 0.84149(14) 0.86976(14) 0.0253(4) Uani 1 1 d . . .
O4 O 0.84567(19) 1.01518(14) 0.62018(13) 0.0241(4) Uani 1 1 d . . .
O5 O 0.91296(19) 0.92592(15) 0.71744(14) 0.0275(4) Uani 1 1 d . . .
O1 O 0.4380(2) 0.90361(14) 0.47176(14) 0.0272(4) Uani 1 1 d . . .
O6 O 0.5365(2) 1.09301(14) 0.74796(14) 0.0303(4) Uani 1 1 d . . .
O11 O 0.0752(2) 0.54701(15) 0.78467(15) 0.0312(4) Uani 1 1 d . . .
O8 O 0.9992(2) 0.62576(15) 1.17849(14) 0.0303(4) Uani 1 1 d . . .
H8 H 0.9576 0.5634 1.1661 0.045 Uiso 1 1 calc R . .
O10 O 0.4361(2) 0.49377(16) 0.74069(17) 0.0403(5) Uani 1 1 d . . .
O7 O 0.6059(2) 1.00604(15) 0.84799(14) 0.0338(5) Uani 1 1 d . . .
N1 N 0.6011(2) 0.71734(17) 0.70862(16) 0.0223(5) Uani 1 1 d . . .
N3 N 0.2669(3) 0.33148(18) 0.64770(18) 0.0291(5) Uani 1 1 d . . .
N2 N 0.6524(2) 0.67986(17) 0.78238(16) 0.0236(5) Uani 1 1 d . . .
H2 H 0.6142 0.6160 0.7766 0.028 Uiso 1 1 calc R . .
C24 C 0.0539(3) 0.6806(2) 0.6798(2) 0.0368(7) Uani 1 1 d . . .
H24A H -0.0028 0.6071 0.6540 0.055 Uiso 1 1 calc R . .
H24B H 0.1239 0.6822 0.6299 0.055 Uiso 1 1 calc R . .
H24C H -0.0214 0.7319 0.6874 0.055 Uiso 1 1 calc R . .
C11 C 0.9989(3) 0.7544(2) 1.1056(2) 0.0243(6) Uani 1 1 d . . .
H11 H 1.0775 0.8024 1.1610 0.029 Uiso 1 1 calc R . .
C6 C 0.4292(3) 0.6767(2) 0.54565(19) 0.0206(5) Uani 1 1 d . . .
C13 C 0.8216(3) 0.5798(2) 1.0170(2) 0.0238(5) Uani 1 1 d . . .
C4 C 0.2409(3) 0.6188(2) 0.3846(2) 0.0273(6) Uani 1 1 d . . .
H4 H 0.1655 0.5650 0.3308 0.033 Uiso 1 1 calc R . .
C16 C 0.9421(3) 0.9690(2) 0.65595(19) 0.0216(5) Uani 1 1 d . . .
C2 C 0.3927(3) 0.8022(2) 0.4637(2) 0.0209(5) Uani 1 1 d . . .
C9 C 0.8246(3) 0.7124(2) 0.9439(2) 0.0208(5) Uani 1 1 d . . .
N4 N 0.1477(3) 0.71155(18) 0.78226(19) 0.0326(5) Uani 1 1 d . . .
C18 C 0.5313(3) 1.0733(2) 0.8276(2) 0.0290(6) Uani 1 1 d . . .
C12 C 0.9394(3) 0.6526(2) 1.1011(2) 0.0241(6) Uani 1 1 d . . .
C5 C 0.3130(3) 0.5964(2) 0.4627(2) 0.0257(6) Uani 1 1 d . . .
H5 H 0.2857 0.5276 0.4616 0.031 Uiso 1 1 calc R . .
C8 C 0.7656(3) 0.7490(2) 0.8638(2) 0.0215(5) Uani 1 1 d . . .
C1 C 0.4701(3) 0.7795(2) 0.54435(19) 0.0206(5) Uani 1 1 d . . .
C3 C 0.2797(3) 0.7226(2) 0.3849(2) 0.0254(6) Uani 1 1 d . . .
H3 H 0.2290 0.7374 0.3318 0.030 Uiso 1 1 calc R . .
C7 C 0.4971(3) 0.6505(2) 0.62860(19) 0.0221(5) Uani 1 1 d . . .
H7 H 0.4637 0.5809 0.6241 0.027 Uiso 1 1 calc R . .
C10 C 0.9406(3) 0.7842(2) 1.0275(2) 0.0232(5) Uani 1 1 d . . .
H10 H 0.9794 0.8526 1.0311 0.028 Uiso 1 1 calc R . .
C14 C 0.7645(3) 0.6096(2) 0.9391(2) 0.0235(5) Uani 1 1 d . . .
H14 H 0.6863 0.5617 0.8834 0.028 Uiso 1 1 calc R . .
C25 C 0.1487(3) 0.6413(2) 0.8261(2) 0.0319(6) Uani 1 1 d . . .
H25 H 0.2093 0.6655 0.8926 0.038 Uiso 1 1 calc R . .
C21 C 0.1896(3) 0.3616(3) 0.5686(2) 0.0434(8) Uani 1 1 d . . .
H21A H 0.2188 0.4395 0.5904 0.065 Uiso 1 1 calc R . .
H21B H 0.0753 0.3454 0.5628 0.065 Uiso 1 1 calc R . .
H21C H 0.2237 0.3199 0.5007 0.065 Uiso 1 1 calc R . .
C19 C 0.4248(4) 1.1356(3) 0.9076(2) 0.0412(7) Uani 1 1 d . . .
H19A H 0.3999 1.1990 0.8979 0.062 Uiso 1 1 calc R . .
H19B H 0.4792 1.1596 0.9786 0.062 Uiso 1 1 calc R . .
H19C H 0.3274 1.0877 0.8974 0.062 Uiso 1 1 calc R . .
C22 C 0.3808(3) 0.3990(3) 0.7219(2) 0.0380(7) Uani 1 1 d . . .
H22 H 0.4266 0.3716 0.7668 0.046 Uiso 1 1 calc R . .
C15 C 0.6629(3) 0.4019(2) 0.9339(2) 0.0364(7) Uani 1 1 d . . .
H15A H 0.5616 0.4290 0.9345 0.055 Uiso 1 1 calc R . .
H15B H 0.6496 0.3340 0.9408 0.055 Uiso 1 1 calc R . .
H15C H 0.7025 0.3886 0.8679 0.055 Uiso 1 1 calc R . .
C17 C 1.1073(3) 0.9641(2) 0.6241(2) 0.0349(7) Uani 1 1 d . . .
H17A H 1.1814 1.0220 0.6804 0.052 Uiso 1 1 calc R . .
H17B H 1.1069 0.9740 0.5602 0.052 Uiso 1 1 calc R . .
H17C H 1.1392 0.8934 0.6112 0.052 Uiso 1 1 calc R . .
C23 C 0.2298(4) 0.8258(3) 0.8389(3) 0.0541(9) Uani 1 1 d . . .
H23A H 0.2775 0.8391 0.9088 0.081 Uiso 1 1 calc R . .
H23B H 0.1539 0.8765 0.8452 0.081 Uiso 1 1 calc R . .
H23C H 0.3119 0.8366 0.7997 0.081 Uiso 1 1 calc R . .
C20 C 0.2149(4) 0.2211(3) 0.6352(3) 0.0484(8) Uani 1 1 d . . .
H20A H 0.2802 0.2069 0.6862 0.073 Uiso 1 1 calc R . .
H20B H 0.2251 0.1678 0.5643 0.073 Uiso 1 1 calc R . .
H20C H 0.1049 0.2153 0.6466 0.073 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.9659(19) . ?
Zn1 O5 1.9676(17) . ?
Zn1 O2 2.0094(18) . ?
Zn1 O3 2.0888(17) . ?
Zn1 N1 2.106(2) . ?
Zn2 O1 1.9825(17) 2_676 ?
Zn2 O6 2.0085(18) . ?
Zn2 O4 2.0212(17) . ?
Zn2 O2 2.0425(17) . ?
Zn2 O1 2.080(2) . ?
O9 C13 1.365(3) . ?
O9 C15 1.425(3) . ?
O2 C1 1.326(3) . ?
O3 C8 1.249(3) . ?
O4 C16 1.261(3) . ?
O5 C16 1.259(3) . ?
O1 C2 1.341(3) . ?
O1 Zn2 1.9825(17) 2_676 ?
O6 C18 1.257(3) . ?
O11 C25 1.226(3) . ?
O8 C12 1.355(3) . ?
O10 C22 1.227(3) . ?
O7 C18 1.263(3) . ?
N1 C7 1.289(3) . ?
N1 N2 1.387(3) . ?
N3 C22 1.301(4) . ?
N3 C20 1.444(4) . ?
N3 C21 1.459(4) . ?
N2 C8 1.350(3) . ?
C24 N4 1.447(4) . ?
C11 C10 1.386(3) . ?
C11 C12 1.394(3) . ?
C6 C1 1.409(3) . ?
C6 C5 1.421(3) . ?
C6 C7 1.441(3) . ?
C13 C14 1.382(4) . ?
C13 C12 1.405(4) . ?
C4 C5 1.364(4) . ?
C4 C3 1.408(4) . ?
C16 C17 1.502(3) . ?
C2 C3 1.379(4) . ?
C2 C1 1.415(3) . ?
C9 C10 1.388(4) . ?
C9 C14 1.405(3) . ?
C9 C8 1.475(3) . ?
N4 C25 1.333(3) . ?
N4 C23 1.466(4) . ?
C18 C19 1.506(4) . ?

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
O7 Zn1 O5 113.90(8) . . ?
O7 Zn1 O2 96.41(8) . . ?
O5 Zn1 O2 94.29(8) . . ?
O7 Zn1 O3 97.99(7) . . ?
O5 Zn1 O3 93.63(7) . . ?
O2 Zn1 O3 159.10(7) . . ?
O7 Zn1 N1 119.50(8) . . ?
O5 Zn1 N1 126.48(8) . . ?
O2 Zn1 N1 83.43(8) . . ?
O3 Zn1 N1 76.32(8) . . ?
O1 Zn2 O6 103.09(7) 2_676 . ?
O1 Zn2 O4 102.47(7) 2_676 . ?
O6 Zn2 O4 109.40(8) . . ?
O1 Zn2 O2 152.09(7) 2_676 . ?
O6 Zn2 O2 94.23(8) . . ?
O4 Zn2 O2 91.95(7) . . ?
O1 Zn2 O1 74.78(8) 2_676 . ?
O6 Zn2 O1 121.68(8) . . ?
O4 Zn2 O1 128.27(7) . . ?
O2 Zn2 O1 77.52(7) . . ?
C13 O9 C15 117.1(2) . . ?
C1 O2 Zn1 134.45(16) . . ?
C1 O2 Zn2 115.61(15) . . ?
Zn1 O2 Zn2 108.92(9) . . ?
C8 O3 Zn1 115.81(16) . . ?
C16 O4 Zn2 132.31(16) . . ?
C16 O5 Zn1 130.45(16) . . ?
C2 O1 Zn2 140.03(16) . 2_676 ?
C2 O1 Zn2 114.74(15) . . ?
Zn2 O1 Zn2 105.22(8) 2_676 . ?
C18 O6 Zn2 131.37(17) . . ?
C18 O7 Zn1 129.99(18) . . ?
C7 N1 N2 117.0(2) . . ?
C7 N1 Zn1 131.47(17) . . ?
N2 N1 Zn1 111.50(15) . . ?
C22 N3 C20 122.5(3) . . ?
C22 N3 C21 121.4(2) . . ?
C20 N3 C21 116.0(2) . . ?
C8 N2 N1 116.5(2) . . ?
C10 C11 C12 119.9(2) . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C7 122.9(2) . . ?
C5 C6 C7 118.8(2) . . ?
O9 C13 C14 125.7(2) . . ?
O9 C13 C12 114.5(2) . . ?
C14 C13 C12 119.8(2) . . ?
C5 C4 C3 120.5(2) . . ?
O5 C16 O4 125.8(2) . . ?
O5 C16 C17 115.8(2) . . ?
O4 C16 C17 118.4(2) . . ?
O1 C2 C3 125.0(2) . . ?
O1 C2 C1 115.1(2) . . ?
C3 C2 C1 120.0(2) . . ?
C10 C9 C14 119.9(2) . . ?
C10 C9 C8 118.0(2) . . ?
C14 C9 C8 122.1(2) . . ?
C25 N4 C24 120.9(2) . . ?
C25 N4 C23 121.9(3) . . ?
C24 N4 C23 117.0(2) . . ?
O6 C18 O7 126.8(2) . . ?
O6 C18 C19 117.3(2) . . ?
O7 C18 C19 115.9(2) . . ?
O8 C12 C11 118.5(2) . . ?
O8 C12 C13 121.5(2) . . ?
C11 C12 C13 120.0(2) . . ?
C4 C5 C6 121.0(2) . . ?
O3 C8 N2 119.7(2) . . ?
O3 C8 C9 121.9(2) . . ?
N2 C8 C9 118.4(2) . . ?
O2 C1 C6 123.1(2) . . ?
O2 C1 C2 116.8(2) . . ?
C6 C1 C2 120.1(2) . . ?
C2 C3 C4 120.1(2) . . ?
N1 C7 C6 124.3(2) . . ?
C11 C10 C9 120.3(2) . . ?
C13 C14 C9 120.0(2) . . ?
O11 C25 N4 124.5(3) . . ?
O10 C22 N3 128.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.076
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_20130606
_database_code_depnum_ccdc_archive 'CCDC 941209'
_audit_update_record             
;
2013-05-25 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H30 N6 O15 Zn2'
_chemical_formula_weight         881.41

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.8740(18)
_cell_length_b                   9.5171(18)
_cell_length_c                   11.986(2)
_cell_angle_alpha                84.921(3)
_cell_angle_beta                 85.114(4)
_cell_angle_gamma                74.714(4)
_cell_volume                     970.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    864
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      21.88

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.4410
_exptl_crystal_size_mid          0.1670
_exptl_crystal_size_min          0.0890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4819
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3367
_reflns_number_gt                2162
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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)+(0.2000P)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         3367
_refine_ls_number_parameters     242
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.3312
_refine_ls_wR_factor_gt          0.2257
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.53762(12) 0.35224(10) 0.94112(9) 0.0380(5) Uani 1 1 d . . .
O1 O 0.7331(8) 0.2137(6) 0.8617(6) 0.0463(15) Uani 1 1 d U . .
O2 O 0.4052(8) 0.4553(7) 1.0770(6) 0.0428(13) Uani 1 1 d U . .
O3 O 1.2835(9) -0.3272(7) 0.7231(6) 0.0531(18) Uani 1 1 d U . .
H3 H 1.3117 -0.3995 0.7664 0.080 Uiso 1 1 calc R . .
O4 O 0.3824(8) 0.4064(7) 0.8225(6) 0.0472(15) Uani 1 1 d U . .
O5 O 0.3392(9) 0.2007(8) 0.8891(7) 0.0609(19) Uani 1 1 d U . .
O6 O 0.1674(11) 0.0851(10) 1.4780(8) 0.083(3) Uani 1 1 d U . .
O7 O 0.0274(11) 0.2966(10) 1.5128(8) 0.079(3) Uani 1 1 d U . .
N1 N 0.7027(9) 0.0563(8) 1.0080(7) 0.042(2) Uani 1 1 d . . .
H1 H 0.7253 -0.0291 1.0423 0.050 Uiso 1 1 calc R . .
N2 N 0.5845(9) 0.1702(7) 1.0510(6) 0.0379(19) Uani 1 1 d . . .
N3 N 0.1231(12) 0.2181(11) 1.4562(8) 0.058(2) Uani 1 1 d . . .
C1 C 0.9812(8) 0.0065(5) 0.7622(5) 0.0451(18) Uani 1 1 d GU . .
H1A H 0.9460 0.0980 0.7252 0.054 Uiso 1 1 calc R . .
C2 C 1.1070(7) -0.0962(6) 0.7154(4) 0.0453(18) Uani 1 1 d GU . .
H2 H 1.1559 -0.0734 0.6470 0.054 Uiso 1 1 calc R . .
C3 C 1.1596(6) -0.2330(5) 0.7707(5) 0.0436(19) Uani 1 1 d GU . .
C4 C 1.0865(7) -0.2671(5) 0.8729(5) 0.0436(18) Uani 1 1 d GU . .
H4 H 1.1217 -0.3586 0.9099 0.052 Uiso 1 1 calc R . .
C5 C 0.9608(7) -0.1644(6) 0.9198(4) 0.0468(18) Uani 1 1 d GU . .
H5 H 0.9119 -0.1872 0.9882 0.056 Uiso 1 1 calc R . .
C6 C 0.9081(6) -0.0276(5) 0.8645(5) 0.0405(17) Uani 1 1 d GU . .
C7 C 0.7793(12) 0.0850(10) 0.9114(8) 0.0419(17) Uani 1 1 d U . .
C8 C 0.5076(12) 0.1423(11) 1.1427(9) 0.0457(18) Uani 1 1 d U . .
H8A H 0.5314 0.0465 1.1735 0.055 Uiso 1 1 calc R . .
C9 C 0.3892(7) 0.2466(6) 1.2001(5) 0.0434(17) Uani 1 1 d GU . .
C10 C 0.3182(8) 0.1876(5) 1.2940(5) 0.0489(18) Uani 1 1 d GU . .
H10 H 0.3480 0.0876 1.3126 0.059 Uiso 1 1 calc R . .
C11 C 0.2028(8) 0.2780(6) 1.3599(5) 0.0486(18) Uani 1 1 d GU . .
C12 C 0.1584(7) 0.4274(6) 1.3320(5) 0.0539(19) Uani 1 1 d GU . .
H12 H 0.0811 0.4878 1.3761 0.065 Uiso 1 1 calc R . .
C13 C 0.2293(8) 0.4864(5) 1.2381(6) 0.0525(19) Uani 1 1 d GU . .
H13 H 0.1996 0.5863 1.2194 0.063 Uiso 1 1 calc R . .
C14 C 0.3447(7) 0.3960(6) 1.1721(5) 0.0424(17) Uani 1 1 d GU . .
C15 C 0.3081(13) 0.3087(11) 0.8234(10) 0.052(2) Uani 1 1 d U . .
C16 C 0.1846(18) 0.3284(16) 0.7478(14) 0.090(4) Uani 1 1 d U . .
H16A H 0.2243 0.2748 0.6827 0.136 Uiso 1 1 calc RD . .
H16B H 0.1472 0.4303 0.7253 0.136 Uiso 1 1 calc R . .
H16C H 0.1001 0.2933 0.7851 0.136 Uiso 1 1 calc R . .
O8 O 0.492(3) 0.160(2) 0.594(2) 0.102(5) Uani 0.50 1 d PDU . .
H8 H 0.4021 0.1895 0.5742 0.153 Uiso 0.50 1 calc PRD . .
C17 C 0.576(3) 0.272(3) 0.563(3) 0.095(6) Uani 0.50 1 d PDU . .
H17A H 0.5698 0.2997 0.4838 0.143 Uiso 0.50 1 calc PR . .
H17B H 0.6842 0.2341 0.5789 0.143 Uiso 0.50 1 calc PR . .
H17C H 0.5305 0.3559 0.6046 0.143 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.003(7) . ?
Zn1 O2 2.015(6) 2_667 ?
Zn1 N2 2.053(7) . ?
Zn1 O2 2.085(7) . ?
Zn1 O1 2.095(7) . ?
Zn1 Zn1 3.146(2) 2_667 ?
O1 C7 1.293(10) . ?
O2 C14 1.359(7) . ?
O2 Zn1 2.015(6) 2_667 ?
O3 C3 1.343(8) . ?
O3 H3 0.8200 . ?
O4 C15 1.272(13) . ?
O5 C15 1.223(12) . ?
O6 N3 1.233(12) . ?
O7 N3 1.182(12) . ?
N1 C7 1.336(12) . ?
N1 N2 1.396(10) . ?
N1 H1 0.8600 . ?
N2 C8 1.289(12) . ?
N3 C11 1.454(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1A 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.457(10) . ?
C8 C9 1.418(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C15 C16 1.446(17) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O8 C17 1.464(10) . ?
O8 H8 0.8200 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O2 94.5(3) . 2_667 ?
O4 Zn1 N2 128.8(3) . . ?
O2 Zn1 N2 136.1(3) 2_667 . ?
O4 Zn1 O2 101.1(3) . . ?
O2 Zn1 O2 79.8(3) 2_667 . ?
N2 Zn1 O2 84.8(3) . . ?
O4 Zn1 O1 103.5(3) . . ?
O2 Zn1 O1 101.9(3) 2_667 . ?
N2 Zn1 O1 77.0(3) . . ?
O2 Zn1 O1 155.1(3) . . ?
O4 Zn1 Zn1 100.3(2) . 2_667 ?
O2 Zn1 Zn1 40.69(18) 2_667 2_667 ?
N2 Zn1 Zn1 113.6(2) . 2_667 ?
O2 Zn1 Zn1 39.06(17) . 2_667 ?
O1 Zn1 Zn1 137.1(2) . 2_667 ?
C7 O1 Zn1 115.0(6) . . ?
C14 O2 Zn1 126.6(5) . 2_667 ?
C14 O2 Zn1 129.4(5) . . ?
Zn1 O2 Zn1 100.2(3) 2_667 . ?
C3 O3 H3 109.5 . . ?
C15 O4 Zn1 109.7(6) . . ?
C7 N1 N2 117.5(7) . . ?
C7 N1 H1 121.3 . . ?
N2 N1 H1 121.3 . . ?
C8 N2 N1 117.8(7) . . ?
C8 N2 Zn1 129.1(7) . . ?
N1 N2 Zn1 112.3(5) . . ?
O7 N3 O6 123.1(9) . . ?
O7 N3 C11 120.2(9) . . ?
O6 N3 C11 116.6(9) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C6 C1 H1A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
O3 C3 C4 122.3(5) . . ?
O3 C3 C2 117.7(5) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 122.1(5) . . ?
C1 C6 C7 117.9(5) . . ?
O1 C7 N1 117.6(9) . . ?
O1 C7 C6 122.2(8) . . ?
N1 C7 C6 120.2(7) . . ?
N2 C8 C9 125.0(8) . . ?
N2 C8 H8A 117.5 . . ?
C9 C8 H8A 117.5 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 113.8(5) . . ?
C14 C9 C8 126.1(5) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 N3 119.0(5) . . ?
C10 C11 N3 121.0(5) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O2 C14 C13 118.7(5) . . ?
O2 C14 C9 121.2(5) . . ?
C13 C14 C9 120.0 . . ?
O5 C15 O4 120.2(11) . . ?
O5 C15 C16 120.5(11) . . ?
O4 C15 C16 119.2(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O8 H8 109.5 . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.240
####################################################################### 
# 
# 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_bo2319
_database_code_depnum_ccdc_archive 'CCDC 938713'
_audit_update_record             
;
2013-05-13 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H44 N6 O21 S Zn4'
_chemical_formula_weight         1262.37

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'
S S 0.1246 0.1234 '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   C2/c

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

_cell_length_a                   38.142(8)
_cell_length_b                   11.411(2)
_cell_length_c                   29.647(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.94(3)
_cell_angle_gamma                90.00
_cell_volume                     9893(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    153.1500
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Chip
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1700
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.0650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5136
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7669
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153.1500
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57944
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         29.19
_reflns_number_total             13281
_reflns_number_gt                10843
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1181P)²+44.0642P] 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         13281
_refine_ls_number_parameters     675
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2215
_refine_ls_wR_factor_gt          0.2008
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.063
_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
N4 N 0.74888(14) 0.6716(4) 0.37834(19) 0.0370(9) Uani 1 1 d . . .
C1 C 1.12051(16) 0.6274(4) 0.7713(2) 0.0308(9) Uani 1 1 d . . .
C2 C 1.14799(17) 0.6002(5) 0.8321(2) 0.0362(10) Uani 1 1 d . . .
C3 C 1.13020(19) 0.5403(5) 0.8540(2) 0.0425(12) Uani 1 1 d . . .
H3 H 1.1489 0.5222 0.8939 0.051 Uiso 1 1 calc R . .
C4 C 1.0842(2) 0.5071(6) 0.8165(3) 0.0478(14) Uani 1 1 d . . .
H4 H 1.0721 0.4679 0.8313 0.057 Uiso 1 1 calc R . .
C5 C 1.05740(18) 0.5327(5) 0.7584(2) 0.0394(11) Uani 1 1 d . . .
H5 H 1.0268 0.5101 0.7337 0.047 Uiso 1 1 calc R . .
C6 C 1.07413(17) 0.5922(4) 0.7339(2) 0.0323(9) Uani 1 1 d . . .
C7 C 1.04239(17) 0.6069(4) 0.6709(2) 0.0320(9) Uani 1 1 d . . .
H7 H 1.0124 0.5828 0.6508 0.038 Uiso 1 1 calc R . .
C8 C 1.03316(15) 0.6692(4) 0.5512(2) 0.0282(9) Uani 1 1 d . . .
C9 C 1.00092(16) 0.6647(4) 0.4852(2) 0.0317(9) Uani 1 1 d . . .
H9A H 0.9991 0.7419 0.4700 0.038 Uiso 1 1 calc R . .
H9B H 1.0129 0.6110 0.4726 0.038 Uiso 1 1 calc R . .
C10 C 0.92440(16) 0.6232(4) 0.4007(2) 0.0323(10) Uani 1 1 d . . .
C11 C 0.88047(18) 0.5919(5) 0.3776(2) 0.0412(12) Uani 1 1 d . . .
H11 H 0.8745 0.5736 0.4026 0.049 Uiso 1 1 calc R . .
C12 C 0.84558(19) 0.5881(5) 0.3170(3) 0.0436(12) Uani 1 1 d . . .
H12 H 0.8158 0.5691 0.3009 0.052 Uiso 1 1 calc R . .
C13 C 0.85608(19) 0.6132(4) 0.2818(2) 0.0404(12) Uani 1 1 d . . .
C14 C 0.89972(19) 0.6411(5) 0.3038(2) 0.0390(11) Uani 1 1 d . . .
H14 H 0.9058 0.6563 0.2786 0.047 Uiso 1 1 calc R . .
C15 C 0.93421(18) 0.6460(4) 0.3641(2) 0.0369(11) Uani 1 1 d . . .
H15 H 0.9639 0.6645 0.3799 0.044 Uiso 1 1 calc R . .
C16 C 1.1247(2) 1.0847(5) 0.6825(3) 0.0488(14) Uani 1 1 d . . .
H16A H 1.1403 1.1105 0.6686 0.073 Uiso 1 1 calc R . .
H16B H 1.1346 1.1309 0.7159 0.073 Uiso 1 1 calc R . .
H16C H 1.0924 1.0938 0.6518 0.073 Uiso 1 1 calc R . .
C17 C 1.13556(17) 0.9590(4) 0.6998(2) 0.0342(10) Uani 1 1 d . . .
C18 C 1.2429(2) 0.6500(7) 0.7092(3) 0.0614(18) Uani 1 1 d . . .
H18A H 1.2614 0.7157 0.7158 0.092 Uiso 1 1 calc R . .
H18B H 1.2259 0.6226 0.6696 0.092 Uiso 1 1 calc R . .
H18C H 1.2622 0.5882 0.7361 0.092 Uiso 1 1 calc R . .
C19 C 1.21043(17) 0.6867(5) 0.7187(2) 0.0374(11) Uani 1 1 d . . .
C20 C 0.87999(16) 0.8395(4) 0.4556(2) 0.0294(9) Uani 1 1 d . . .
C21 C 0.91680(16) 0.9162(4) 0.4780(2) 0.0336(10) Uani 1 1 d . . .
C22 C 0.91066(18) 1.0309(4) 0.4600(2) 0.0373(11) Uani 1 1 d . . .
H22 H 0.9359 1.0787 0.4757 0.045 Uiso 1 1 calc R . .
C23 C 0.86669(18) 1.0753(5) 0.4182(2) 0.0393(11) Uani 1 1 d . . .
H23 H 0.8623 1.1527 0.4058 0.047 Uiso 1 1 calc R . .
C24 C 0.82994(18) 1.0037(5) 0.3956(2) 0.0372(11) Uani 1 1 d . . .
H24 H 0.8006 1.0332 0.3671 0.045 Uiso 1 1 calc R . .
C25 C 0.83526(16) 0.8873(4) 0.4141(2) 0.0324(10) Uani 1 1 d . . .
C26 C 0.79413(17) 0.8237(5) 0.3905(2) 0.0356(10) Uani 1 1 d . . .
H26 H 0.7664 0.8598 0.3609 0.043 Uiso 1 1 calc R . .
C27 C 0.75083(18) 0.5905(5) 0.4121(2) 0.0409(12) Uani 1 1 d . . .
C28 C 0.70893(18) 0.5189(6) 0.3866(3) 0.0487(14) Uani 1 1 d . . .
H28A H 0.7104 0.4471 0.3704 0.058 Uiso 1 1 calc R . .
H28B H 0.7082 0.4977 0.4178 0.058 Uiso 1 1 calc R . .
C29 C 0.62834(17) 0.5156(5) 0.3074(2) 0.0363(10) Uani 1 1 d . . .
C30 C 0.58998(17) 0.5735(5) 0.2593(2) 0.0378(11) Uani 1 1 d . . .
H30 H 0.5922 0.6512 0.2520 0.045 Uiso 1 1 calc R . .
C31 C 0.54860(19) 0.5161(5) 0.2224(2) 0.0418(12) Uani 1 1 d . . .
H31 H 0.5227 0.5549 0.1907 0.050 Uiso 1 1 calc R . .
C32 C 0.54635(19) 0.4000(5) 0.2335(3) 0.0427(12) Uani 1 1 d . . .
C33 C 0.5832(2) 0.3411(5) 0.2802(3) 0.0462(13) Uani 1 1 d . . .
H33 H 0.5806 0.2630 0.2867 0.055 Uiso 1 1 calc R . .
C34 C 0.62542(19) 0.3994(5) 0.3187(3) 0.0434(12) Uani 1 1 d . . .
H34 H 0.6510 0.3608 0.3511 0.052 Uiso 1 1 calc R . .
C35 C 0.9225(3) 0.8114(6) 0.6494(3) 0.0582(17) Uani 1 1 d . . .
H35A H 0.9467 0.7746 0.6860 0.087 Uiso 1 1 calc R . .
H35B H 0.8950 0.8101 0.6443 0.087 Uiso 1 1 calc R . .
H35C H 0.9307 0.8911 0.6497 0.087 Uiso 1 1 calc R . .
C36 C 0.9148(2) 0.7463(5) 0.5997(2) 0.0411(11) Uani 1 1 d . . .
C37 C 0.9139(2) 0.3070(5) 0.5324(4) 0.0571(17) Uani 1 1 d . . .
H37A H 0.9036 0.2833 0.5533 0.086 Uiso 1 1 calc R . .
H37B H 0.9458 0.2895 0.5558 0.086 Uiso 1 1 calc R . .
H37C H 0.8969 0.2655 0.4958 0.086 Uiso 1 1 calc R . .
C38 C 0.90643(19) 0.4382(5) 0.5205(3) 0.0413(11) Uani 1 1 d . . .
O6 O 1.19231(13) 0.6374(4) 0.86502(16) 0.0440(9) Uani 1 1 d . . .
C40 C 0.99522(18) 0.9432(5) 0.5630(3) 0.0495(15) Uani 1 1 d . . .
H40A H 1.0053 0.9894 0.5462 0.074 Uiso 1 1 calc R . .
H40B H 1.0204 0.8982 0.5953 0.074 Uiso 1 1 calc R . .
H40C H 0.9838 0.9939 0.5768 0.074 Uiso 1 1 calc R . .
C42 C 0.7866(3) 0.2307(10) 0.4471(4) 0.091(3) Uani 1 1 d . . .
H42A H 0.7722 0.1625 0.4226 0.136 Uiso 1 1 calc R . .
H42B H 0.8057 0.2667 0.4406 0.136 Uiso 1 1 calc R . .
H42C H 0.7635 0.2853 0.4375 0.136 Uiso 1 1 calc R . .
C43 C 0.8429(4) 0.0620(9) 0.5272(5) 0.109(4) Uani 1 1 d D . .
H43A H 0.8662 0.0464 0.5685 0.163 Uiso 1 1 calc R . .
H43B H 0.8563 0.0639 0.5088 0.163 Uiso 1 1 calc R . .
H43C H 0.8202 0.0014 0.5096 0.163 Uiso 1 1 calc R . .
N6 N 0.50303(19) 0.3372(5) 0.1920(3) 0.0578(14) Uani 1 1 d . . .
N1 N 1.05209(13) 0.6504(3) 0.64016(17) 0.0284(8) Uani 1 1 d . . .
N2 N 1.01649(13) 0.6519(3) 0.57847(17) 0.0292(8) Uani 1 1 d . . .
N3 N 0.81909(18) 0.6123(5) 0.2173(2) 0.0500(12) Uani 1 1 d . . .
N5 N 0.79253(13) 0.7216(4) 0.40677(19) 0.0338(9) Uani 1 1 d . . .
O23 O 0.46894(16) 0.3926(5) 0.1536(3) 0.0750(16) Uani 1 1 d . . .
O24 O 0.5021(2) 0.2326(6) 0.1969(3) 0.115(3) Uani 1 1 d . . .
O1 O 1.13926(11) 0.6848(3) 0.75174(14) 0.0320(7) Uani 1 1 d . . .
O2 O 1.10662(12) 0.8837(3) 0.66333(15) 0.0354(7) Uani 1 1 d . . .
O3 O 1.17241(12) 0.9353(3) 0.75005(16) 0.0395(8) Uani 1 1 d . . .
O4 O 1.16821(12) 0.6749(3) 0.67541(16) 0.0373(8) Uani 1 1 d . . .
O5 O 1.22664(13) 0.7233(4) 0.76845(17) 0.0462(10) Uani 1 1 d . . .
C39 C 1.2205(2) 0.6249(8) 0.9275(3) 0.066(2) Uani 1 1 d . . .
H39A H 1.2066 0.6653 0.9409 0.098 Uiso 1 1 calc R . .
H39B H 1.2501 0.6578 0.9461 0.098 Uiso 1 1 calc R . .
H39C H 1.2236 0.5433 0.9373 0.098 Uiso 1 1 calc R . .
O7 O 0.95646(11) 0.6280(3) 0.46140(15) 0.0337(7) Uani 1 1 d . . .
O8 O 0.78283(16) 0.5675(5) 0.1982(2) 0.0688(14) Uani 1 1 d . . .
O9 O 0.82643(18) 0.6548(5) 0.1862(2) 0.0655(13) Uani 1 1 d . . .
O10 O 0.88741(11) 0.7284(3) 0.47251(15) 0.0315(7) Uani 1 1 d . . .
O11 O 0.95950(11) 0.8653(3) 0.51912(16) 0.0375(8) Uani 1 1 d . . .
O12 O 0.66789(12) 0.5805(3) 0.34162(16) 0.0399(8) Uani 1 1 d . . .
O15 O 0.87472(14) 0.7071(4) 0.55958(18) 0.0447(9) Uani 1 1 d . . .
O16 O 0.94875(13) 0.7368(4) 0.60189(17) 0.0430(9) Uani 1 1 d . . .
O17 O 0.86612(14) 0.4744(4) 0.4875(2) 0.0526(11) Uani 1 1 d . . .
O18 O 0.94140(12) 0.5002(3) 0.54447(17) 0.0407(8) Uani 1 1 d . . .
O19 O 1.07438(11) 0.6869(3) 0.57543(15) 0.0349(7) Uani 1 1 d . . .
O20 O 0.78604(12) 0.5643(4) 0.46310(18) 0.0515(11) Uani 1 1 d . . .
O22 O 0.7851(3) 0.1621(11) 0.5257(5) 0.177(6) Uani 1 1 d . . .
S1 S 0.81853(14) 0.1914(3) 0.51816(19) 0.1239(12) Uani 1 1 d D . .
Zn1 Zn 1.113359(18) 0.71109(5) 0.66591(2) 0.03033(14) Uani 1 1 d . . .
Zn2 Zn 0.949720(18) 0.67217(5) 0.53975(2) 0.03091(14) Uani 1 1 d . . .
Zn3 Zn 1.194239(19) 0.78665(5) 0.79637(3) 0.03431(15) Uani 1 1 d . . .
Zn4 Zn 0.845014(19) 0.63503(6) 0.48225(3) 0.03606(16) 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
N4 C27 1.329(7) . ?
N4 N5 1.416(6) . ?
N4 Zn3 1.993(4) 8_465 ?
C1 O1 1.345(6) . ?
C1 C2 1.420(7) . ?
C1 C6 1.415(7) . ?
C2 O6 1.368(6) . ?
C2 C3 1.385(8) . ?
C3 C4 1.398(8) . ?
C4 C5 1.356(8) . ?
C5 C6 1.409(7) . ?
C6 C7 1.443(7) . ?
C7 N1 1.283(6) . ?
C8 O19 1.257(6) . ?
C8 N2 1.324(6) . ?
C8 C9 1.503(6) . ?
C9 O7 1.419(6) . ?
C10 O7 1.383(6) . ?
C10 C15 1.382(8) . ?
C10 C11 1.389(7) . ?
C11 C12 1.389(8) . ?
C12 C13 1.369(9) . ?
C13 C14 1.379(8) . ?
C13 N3 1.477(7) . ?
C14 C15 1.381(7) . ?
C16 C17 1.490(7) . ?
C17 O2 1.263(6) . ?
C17 O3 1.256(6) . ?
C18 C19 1.495(8) . ?
C19 O5 1.249(7) . ?
C19 O4 1.267(6) . ?
C20 O10 1.325(6) . ?
C20 C21 1.408(7) . ?
C20 C25 1.423(6) . ?
C21 C22 1.375(7) . ?
C21 O11 1.388(6) . ?
C22 C23 1.391(7) . ?
C23 C24 1.369(7) . ?
C24 C25 1.402(7) . ?
C25 C26 1.438(7) . ?
C26 N5 1.277(7) . ?
C27 O20 1.254(6) . ?
C27 C28 1.498(7) . ?
C28 O12 1.430(6) . ?
C29 O12 1.374(6) . ?
C29 C34 1.390(8) . ?
C29 C30 1.389(7) . ?
C30 C31 1.378(7) . ?
C31 C32 1.381(8) . ?
C32 C33 1.360(8) . ?
C32 N6 1.465(7) . ?
C33 C34 1.405(8) . ?
C35 C36 1.502(8) . ?
C36 O16 1.258(7) . ?
C36 O15 1.272(7) . ?
C37 C38 1.522(8) . ?
C38 O17 1.249(7) . ?
C38 O18 1.252(7) . ?
O6 C39 1.432(7) . ?
C40 O11 1.436(6) . ?
C42 S1 1.682(9) . ?
C43 S1 1.672(10) . ?
N6 O24 1.206(8) . ?
N6 O23 1.219(8) . ?
N1 N2 1.414(5) . ?
N1 Zn1 2.057(4) . ?
N2 Zn2 2.026(4) . ?
N3 O8 1.220(7) . ?
N3 O9 1.222(8) . ?
N5 Zn4 2.059(4) . ?
O1 Zn3 1.984(3) . ?
O1 Zn1 2.077(3) . ?
O2 Zn1 1.981(4) . ?
O3 Zn3 1.997(4) . ?
O4 Zn1 1.967(4) . ?
O5 Zn3 2.012(4) . ?
O10 Zn2 1.988(3) . ?
O10 Zn4 2.106(3) . ?
O11 Zn2 2.380(4) . ?
O15 Zn4 1.970(4) . ?
O16 Zn2 2.007(4) . ?
O17 Zn4 1.967(4) . ?
O18 Zn2 2.007(4) . ?
O19 Zn1 2.088(4) . ?
O20 Zn4 2.096(4) . ?
O22 S1 1.469(7) . ?
Zn1 Zn3 3.1463(18) . ?
Zn3 N4 1.993(4) 8_566 ?

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
C27 N4 N5 110.9(4) . . ?
C27 N4 Zn3 126.4(4) . 8_465 ?
N5 N4 Zn3 122.6(3) . 8_465 ?
O1 C1 C2 119.3(4) . . ?
O1 C1 C6 123.0(4) . . ?
C2 C1 C6 117.7(4) . . ?
O6 C2 C3 124.8(5) . . ?
O6 C2 C1 113.9(5) . . ?
C3 C2 C1 121.3(5) . . ?
C2 C3 C4 120.2(5) . . ?
C5 C4 C3 119.4(5) . . ?
C4 C5 C6 122.4(5) . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 C7 124.7(4) . . ?
C5 C6 C7 116.2(4) . . ?
N1 C7 C6 125.5(4) . . ?
O19 C8 N2 126.2(4) . . ?
O19 C8 C9 115.2(4) . . ?
N2 C8 C9 118.6(4) . . ?
O7 C9 C8 112.0(4) . . ?
O7 C10 C15 123.8(5) . . ?
O7 C10 C11 115.5(5) . . ?
C15 C10 C11 120.7(5) . . ?
C10 C11 C12 119.8(6) . . ?
C13 C12 C11 118.3(5) . . ?
C12 C13 C14 122.9(5) . . ?
C12 C13 N3 118.8(5) . . ?
C14 C13 N3 118.3(5) . . ?
C13 C14 C15 118.6(5) . . ?
C10 C15 C14 119.7(5) . . ?
O2 C17 O3 124.5(5) . . ?
O2 C17 C16 117.6(5) . . ?
O3 C17 C16 117.9(5) . . ?
O5 C19 O4 125.1(5) . . ?
O5 C19 C18 118.3(5) . . ?
O4 C19 C18 116.6(5) . . ?
O10 C20 C21 120.7(4) . . ?
O10 C20 C25 122.6(4) . . ?
C21 C20 C25 116.7(4) . . ?
C22 C21 O11 123.4(5) . . ?
C22 C21 C20 122.6(5) . . ?
O11 C21 C20 114.0(4) . . ?
C21 C22 C23 120.0(5) . . ?
C24 C23 C22 119.3(5) . . ?
C23 C24 C25 121.9(5) . . ?
C24 C25 C20 119.5(4) . . ?
C24 C25 C26 116.7(4) . . ?
C20 C25 C26 123.7(4) . . ?
N5 C26 C25 125.3(4) . . ?
O20 C27 N4 124.9(5) . . ?
O20 C27 C28 116.6(5) . . ?
N4 C27 C28 118.4(5) . . ?
O12 C28 C27 112.1(5) . . ?
O12 C29 C34 123.8(5) . . ?
O12 C29 C30 115.8(5) . . ?
C34 C29 C30 120.4(5) . . ?
C31 C30 C29 120.3(5) . . ?
C30 C31 C32 118.8(5) . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 N6 119.0(6) . . ?
C31 C32 N6 118.6(5) . . ?
C32 C33 C34 119.3(5) . . ?
C29 C34 C33 118.9(5) . . ?
O16 C36 O15 126.7(5) . . ?
O16 C36 C35 116.5(5) . . ?
O15 C36 C35 116.8(5) . . ?
O17 C38 O18 125.7(5) . . ?
O17 C38 C37 117.4(5) . . ?
O18 C38 C37 116.9(5) . . ?
C2 O6 C39 116.7(5) . . ?
O24 N6 O23 121.9(6) . . ?
O24 N6 C32 119.2(6) . . ?
O23 N6 C32 118.8(6) . . ?
C7 N1 N2 116.6(4) . . ?
C7 N1 Zn1 130.1(3) . . ?
N2 N1 Zn1 113.2(3) . . ?
C8 N2 N1 110.6(4) . . ?
C8 N2 Zn2 123.9(3) . . ?
N1 N2 Zn2 123.2(3) . . ?
O8 N3 O9 123.8(5) . . ?
O8 N3 C13 117.4(6) . . ?
O9 N3 C13 118.8(5) . . ?
C26 N5 N4 117.7(4) . . ?
C26 N5 Zn4 126.8(3) . . ?
N4 N5 Zn4 113.9(3) . . ?
C1 O1 Zn3 128.6(3) . . ?
C1 O1 Zn1 129.2(3) . . ?
Zn3 O1 Zn1 101.55(15) . . ?
C17 O2 Zn1 128.5(3) . . ?
C17 O3 Zn3 130.8(3) . . ?
C19 O4 Zn1 131.8(4) . . ?
C19 O5 Zn3 129.5(3) . . ?
C10 O7 C9 115.8(4) . . ?
C20 O10 Zn2 121.1(3) . . ?
C20 O10 Zn4 122.7(3) . . ?
Zn2 O10 Zn4 103.18(15) . . ?
C21 O11 C40 115.7(4) . . ?
C21 O11 Zn2 108.9(3) . . ?
C40 O11 Zn2 123.6(3) . . ?
C29 O12 C28 116.7(4) . . ?
C36 O15 Zn4 133.1(4) . . ?
C36 O16 Zn2 127.5(4) . . ?
C38 O17 Zn4 127.3(4) . . ?
C38 O18 Zn2 132.2(4) . . ?
C8 O19 Zn1 110.6(3) . . ?
C27 O20 Zn4 111.5(3) . . ?
O22 S1 C43 102.8(6) . . ?
O22 S1 C42 104.5(6) . . ?
C43 S1 C42 108.5(6) . . ?
O4 Zn1 O2 108.29(16) . . ?
O4 Zn1 N1 146.38(16) . . ?
O2 Zn1 N1 103.41(15) . . ?
O4 Zn1 O1 99.71(15) . . ?
O2 Zn1 O1 97.98(15) . . ?
N1 Zn1 O1 86.53(15) . . ?
O4 Zn1 O19 88.33(15) . . ?
O2 Zn1 O19 96.54(15) . . ?
N1 Zn1 O19 77.09(15) . . ?
O1 Zn1 O19 160.23(14) . . ?
O4 Zn1 Zn3 76.60(11) . . ?
O2 Zn1 Zn3 77.03(10) . . ?
N1 Zn1 Zn3 122.14(12) . . ?
O1 Zn1 Zn3 38.16(9) . . ?
O19 Zn1 Zn3 160.53(10) . . ?
O10 Zn2 O18 104.18(14) . . ?
O10 Zn2 O16 94.99(15) . . ?
O18 Zn2 O16 101.44(17) . . ?
O10 Zn2 N2 149.77(16) . . ?
O18 Zn2 N2 92.66(15) . . ?
O16 Zn2 N2 106.21(17) . . ?
O10 Zn2 O11 74.15(13) . . ?
O18 Zn2 O11 168.91(16) . . ?
O16 Zn2 O11 89.65(16) . . ?
N2 Zn2 O11 84.49(14) . . ?
O1 Zn3 N4 141.57(18) . 8_566 ?
O1 Zn3 O3 104.09(15) . . ?
N4 Zn3 O3 106.46(18) 8_566 . ?
O1 Zn3 O5 100.39(16) . . ?
N4 Zn3 O5 98.61(17) 8_566 . ?
O3 Zn3 O5 96.74(18) . . ?
O1 Zn3 Zn1 40.29(10) . . ?
N4 Zn3 Zn1 175.40(13) 8_566 . ?
O3 Zn3 Zn1 74.96(11) . . ?
O5 Zn3 Zn1 76.83(11) . . ?
O17 Zn4 O15 113.36(19) . . ?
O17 Zn4 N5 126.57(19) . . ?
O15 Zn4 N5 119.74(18) . . ?
O17 Zn4 O20 88.63(18) . . ?
O15 Zn4 O20 101.04(18) . . ?
N5 Zn4 O20 76.40(16) . . ?
O17 Zn4 O10 99.86(16) . . ?
O15 Zn4 O10 91.70(15) . . ?
N5 Zn4 O10 84.52(15) . . ?
O20 Zn4 O10 160.53(14) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        29.19
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.308
