# 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_l
_audit_block_doi                 10.5517/cc1j3jfl
_database_code_depnum_ccdc_archive 'CCDC 1403569'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H5 N O'
_chemical_formula_weight         119.12

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   11.0915(2)
_cell_length_b                   13.6907(4)
_cell_length_c                   15.0334(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.931(2)
_cell_angle_gamma                90.00
_cell_volume                     2281.53(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3444
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      25.82

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'

_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            21084
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.51
_reflns_number_total             5234
_reflns_number_gt                3229
_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)+(0.0499P)²+0.6884P] 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         5234
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
O1 O 0.63968(11) 0.96207(12) 0.62419(10) 0.0512(4) Uani 1 1 d . . .
H1 H 0.7116 0.9574 0.6381 0.077 Uiso 1 1 calc R . .
O2 O 0.61674(12) 0.92440(12) 0.76703(10) 0.0497(4) Uani 1 1 d . . .
O3 O 0.23180(12) 0.63899(12) 0.60192(13) 0.0684(5) Uani 1 1 d . . .
H3 H 0.1607 0.6227 0.6028 0.103 Uiso 1 1 calc R . .
O4 O 0.26078(12) 0.48076(12) 0.57655(10) 0.0514(4) Uani 1 1 d . . .
C1 C 0.44341(15) 0.93498(13) 0.66959(12) 0.0317(4) Uani 1 1 d . . .
C2 C 0.40202(16) 0.93207(15) 0.58147(13) 0.0366(5) Uani 1 1 d . . .
H2A H 0.4594(18) 0.9316(14) 0.5348(14) 0.044 Uiso 1 1 d . . .
C3 C 0.28047(17) 0.92413(16) 0.56041(14) 0.0391(5) Uani 1 1 d . . .
H3A H 0.2536(18) 0.9230(15) 0.5024(15) 0.047 Uiso 1 1 d . . .
C4 C 0.19963(15) 0.91737(14) 0.62790(13) 0.0347(4) Uani 1 1 d . . .
C5 C 0.23904(16) 0.91964(15) 0.71636(13) 0.0374(5) Uani 1 1 d . . .
H5A H 0.1821(18) 0.9129(14) 0.7645(14) 0.045 Uiso 1 1 d . . .
C6 C 0.36092(16) 0.92930(15) 0.73667(14) 0.0365(5) Uani 1 1 d . . .
H6A H 0.3884(17) 0.9329(14) 0.8004(14) 0.044 Uiso 1 1 d . . .
C7 C 0.57488(16) 0.94052(14) 0.69333(14) 0.0354(4) Uani 1 1 d . . .
C8 C 0.01956(15) 0.85570(15) 0.53631(13) 0.0362(5) Uani 1 1 d . . .
C9 C 0.06518(19) 0.79349(17) 0.47315(15) 0.0456(5) Uani 1 1 d . . .
H9A H 0.149(2) 0.7776(16) 0.4729(14) 0.055 Uiso 1 1 d . . .
C10 C -0.0166(2) 0.75097(19) 0.41422(16) 0.0555(6) Uani 1 1 d . . .
H10A H 0.014(2) 0.7010(18) 0.3688(16) 0.067 Uiso 1 1 d . . .
C11 C -0.1402(2) 0.7696(2) 0.41864(18) 0.0615(7) Uani 1 1 d . . .
H11A H -0.193(2) 0.7344(18) 0.3753(17) 0.074 Uiso 1 1 d . . .
C12 C -0.18521(19) 0.82986(19) 0.48197(17) 0.0542(6) Uani 1 1 d . . .
H12A H -0.267(2) 0.8402(17) 0.4858(15) 0.065 Uiso 1 1 d . . .
C13 C -0.10367(16) 0.87309(16) 0.54233(14) 0.0413(5) Uani 1 1 d . . .
C14 C -0.01753(17) 0.95398(18) 0.64913(15) 0.0464(5) Uani 1 1 d . . .
H14A H -0.0005(19) 0.9985(16) 0.7049(15) 0.056 Uiso 1 1 d . . .
C15 C 0.43080(16) 0.58120(15) 0.61136(13) 0.0358(5) Uani 1 1 d . . .
C16 C 0.47313(18) 0.67365(18) 0.62980(19) 0.0571(7) Uani 1 1 d . . .
H16A H 0.419(2) 0.7256(18) 0.6333(16) 0.069 Uiso 1 1 d . . .
C17 C 0.59576(19) 0.68996(18) 0.6432(2) 0.0619(7) Uani 1 1 d . . .
H17A H 0.626(2) 0.7546(19) 0.6546(17) 0.074 Uiso 1 1 d . . .
C18 C 0.67554(16) 0.61333(15) 0.63996(13) 0.0380(5) Uani 1 1 d . . .
C19 C 0.63431(17) 0.52005(16) 0.62352(14) 0.0389(5) Uani 1 1 d . . .
H19A H 0.6908(18) 0.4681(15) 0.6224(13) 0.047 Uiso 1 1 d . . .
C20 C 0.51207(17) 0.50485(16) 0.60817(14) 0.0386(5) Uani 1 1 d . . .
H20A H 0.4808(18) 0.4402(16) 0.5942(13) 0.046 Uiso 1 1 d . . .
C21 C 0.29959(16) 0.56086(16) 0.59456(13) 0.0386(5) Uani 1 1 d . . .
C22 C 0.85631(16) 0.67362(15) 0.72973(14) 0.0401(5) Uani 1 1 d . . .
C23 C 0.8101(2) 0.71224(18) 0.80616(16) 0.0516(6) Uani 1 1 d . . .
H23A H 0.724(2) 0.7174(17) 0.8128(15) 0.062 Uiso 1 1 d . . .
C24 C 0.8927(2) 0.74460(19) 0.87043(18) 0.0590(7) Uani 1 1 d . . .
H24A H 0.866(2) 0.7738(18) 0.9247(18) 0.071 Uiso 1 1 d . . .
C25 C 1.0163(2) 0.73829(19) 0.85814(19) 0.0590(7) Uani 1 1 d . . .
H25A H 1.072(2) 0.7648(17) 0.9033(17) 0.071 Uiso 1 1 d . . .
C26 C 1.0616(2) 0.70066(17) 0.78181(18) 0.0532(6) Uani 1 1 d . . .
H26A H 1.147(2) 0.6944(17) 0.7722(16) 0.064 Uiso 1 1 d . . .
C27 C 0.97963(17) 0.66750(15) 0.71619(15) 0.0418(5) Uani 1 1 d . . .
C28 C 0.89190(17) 0.60150(17) 0.60112(15) 0.0447(5) Uani 1 1 d . . .
H28A H 0.8776(19) 0.5619(15) 0.5385(15) 0.054 Uiso 1 1 d . . .
N1 N 0.07355(13) 0.90891(13) 0.60614(10) 0.0382(4) Uani 1 1 d . . .
N2 N -0.12417(14) 0.93516(14) 0.61394(12) 0.0493(5) Uani 1 1 d . . .
N3 N 0.80174(13) 0.63078(13) 0.65450(11) 0.0409(4) Uani 1 1 d . . .
N4 N 0.99951(14) 0.62266(13) 0.63483(13) 0.0470(5) 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
O1 C7 1.317(2) . ?
O1 H1 0.8200 . ?
O2 C7 1.207(2) . ?
O3 C21 1.314(2) . ?
O3 H3 0.8200 . ?
O4 C21 1.205(2) . ?
C1 C6 1.386(3) . ?
C1 C2 1.388(3) . ?
C1 C7 1.491(2) . ?
C2 C3 1.379(3) . ?
C2 H2A 0.96(2) . ?
C3 C4 1.380(3) . ?
C3 H3A 0.91(2) . ?
C4 C5 1.386(3) . ?
C4 N1 1.430(2) . ?
C5 C6 1.382(2) . ?
C5 H5A 0.98(2) . ?
C6 H6A 1.00(2) . ?
C8 C9 1.384(3) . ?
C8 C13 1.393(2) . ?
C8 N1 1.396(2) . ?
C9 C10 1.376(3) . ?
C9 H9A 0.96(2) . ?
C10 C11 1.398(3) . ?
C10 H10A 1.03(2) . ?
C11 C12 1.367(3) . ?
C11 H11A 0.99(3) . ?
C12 C13 1.392(3) . ?
C12 H12A 0.92(2) . ?
C13 N2 1.396(3) . ?
C14 N2 1.305(2) . ?
C14 N1 1.365(2) . ?
C14 H14A 1.05(2) . ?
C15 C16 1.375(3) . ?
C15 C20 1.382(3) . ?
C15 C21 1.495(2) . ?
C16 C17 1.386(3) . ?
C16 H16A 0.93(2) . ?
C17 C18 1.374(3) . ?
C17 H17A 0.96(3) . ?
C18 C19 1.376(3) . ?
C18 N3 1.430(2) . ?
C19 C20 1.383(3) . ?
C19 H19A 0.95(2) . ?
C20 H20A 0.97(2) . ?
C22 C23 1.379(3) . ?
C22 C27 1.392(3) . ?
C22 N3 1.394(3) . ?
C23 C24 1.381(3) . ?
C23 H23A 0.96(2) . ?
C24 C25 1.393(3) . ?
C24 H24A 0.96(3) . ?
C25 C26 1.369(4) . ?
C25 H25A 0.97(2) . ?
C26 C27 1.395(3) . ?
C26 H26A 0.96(2) . ?
C27 N4 1.393(3) . ?
C28 N4 1.313(2) . ?
C28 N3 1.363(3) . ?
C28 H28A 1.09(2) . ?

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
C7 O1 H1 109.5 . . ?
C21 O3 H3 109.5 . . ?
C6 C1 C2 119.17(16) . . ?
C6 C1 C7 119.52(17) . . ?
C2 C1 C7 121.28(17) . . ?
C3 C2 C1 120.73(18) . . ?
C3 C2 H2A 119.8(12) . . ?
C1 C2 H2A 119.4(12) . . ?
C2 C3 C4 119.42(18) . . ?
C2 C3 H3A 120.4(13) . . ?
C4 C3 H3A 120.2(13) . . ?
C3 C4 C5 120.82(16) . . ?
C3 C4 N1 119.47(17) . . ?
C5 C4 N1 119.72(16) . . ?
C6 C5 C4 119.25(18) . . ?
C6 C5 H5A 119.7(12) . . ?
C4 C5 H5A 121.0(12) . . ?
C5 C6 C1 120.61(18) . . ?
C5 C6 H6A 118.8(11) . . ?
C1 C6 H6A 120.6(11) . . ?
O2 C7 O1 124.20(17) . . ?
O2 C7 C1 123.58(18) . . ?
O1 C7 C1 112.19(17) . . ?
C9 C8 C13 122.14(18) . . ?
C9 C8 N1 132.80(17) . . ?
C13 C8 N1 105.00(17) . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 H9A 121.5(13) . . ?
C8 C9 H9A 121.4(13) . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10A 119.1(13) . . ?
C11 C10 H10A 119.5(13) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11A 121.9(14) . . ?
C10 C11 H11A 116.4(14) . . ?
C11 C12 C13 117.8(2) . . ?
C11 C12 H12A 121.2(15) . . ?
C13 C12 H12A 120.9(15) . . ?
C12 C13 C8 120.2(2) . . ?
C12 C13 N2 129.99(18) . . ?
C8 C13 N2 109.86(16) . . ?
N2 C14 N1 113.20(19) . . ?
N2 C14 H14A 125.1(12) . . ?
N1 C14 H14A 121.7(12) . . ?
C16 C15 C20 118.97(18) . . ?
C16 C15 C21 121.97(18) . . ?
C20 C15 C21 119.05(18) . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16A 119.9(15) . . ?
C17 C16 H16A 119.8(15) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17A 119.1(15) . . ?
C16 C17 H17A 120.8(15) . . ?
C17 C18 C19 120.28(18) . . ?
C17 C18 N3 119.69(18) . . ?
C19 C18 N3 120.02(17) . . ?
C18 C19 C20 119.17(19) . . ?
C18 C19 H19A 118.9(12) . . ?
C20 C19 H19A 121.9(12) . . ?
C15 C20 C19 121.1(2) . . ?
C15 C20 H20A 117.9(12) . . ?
C19 C20 H20A 120.9(12) . . ?
O4 C21 O3 123.93(18) . . ?
O4 C21 C15 123.07(19) . . ?
O3 C21 C15 112.99(18) . . ?
C23 C22 C27 122.63(19) . . ?
C23 C22 N3 132.38(18) . . ?
C27 C22 N3 104.94(18) . . ?
C22 C23 C24 116.7(2) . . ?
C22 C23 H23A 120.7(14) . . ?
C24 C23 H23A 122.5(14) . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24A 121.0(15) . . ?
C25 C24 H24A 117.7(15) . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25A 118.9(15) . . ?
C24 C25 H25A 119.2(15) . . ?
C25 C26 C27 117.8(2) . . ?
C25 C26 H26A 123.3(14) . . ?
C27 C26 H26A 118.9(14) . . ?
C22 C27 N4 109.90(17) . . ?
C22 C27 C26 119.8(2) . . ?
N4 C27 C26 130.2(2) . . ?
N4 C28 N3 112.5(2) . . ?
N4 C28 H28A 123.0(11) . . ?
N3 C28 H28A 124.4(11) . . ?
C14 N1 C8 106.64(15) . . ?
C14 N1 C4 126.06(17) . . ?
C8 N1 C4 127.28(16) . . ?
C14 N2 C13 105.30(16) . . ?
C28 N3 C22 107.11(16) . . ?
C28 N3 C18 126.49(18) . . ?
C22 N3 C18 126.19(17) . . ?
C28 N4 C27 105.50(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N2 0.82 1.89 2.655(2) 153.8 1_655
O3 H3 N4 0.82 1.87 2.649(2) 159.0 1_455

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_Zn
_audit_block_doi                 10.5517/cc1j3jgm
_database_code_depnum_ccdc_archive 'CCDC 1403570'
_audit_update_record             
;
2015-08-29 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H54 N12 O12 Zn3'
_chemical_formula_weight         1619.50

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   36.070(2)
_cell_length_b                   21.1700(12)
_cell_length_c                   17.8547(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.220(4)
_cell_angle_gamma                90.00
_cell_volume                     13630.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'

_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            54258
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.76
_reflns_number_total             15704
_reflns_number_gt                6724
_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)+(0.1067P)²+0.1683P] 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         15704
_refine_ls_number_parameters     520
_refine_ls_number_restraints     1291
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2226
_refine_ls_wR_factor_gt          0.2087
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.062
_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 0.246811(12) 0.340626(18) 0.58834(3) 0.06130(18) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.58074(3) 0.2500 0.0621(2) Uani 1 2 d S . .
O1 O 0.29356(7) 0.35555(14) 0.53977(16) 0.0801(8) Uani 1 1 d U . .
O2 O 0.27724(8) 0.45574(15) 0.53525(18) 0.0937(10) Uani 1 1 d U . .
O3 O 0.00734(14) 0.1642(2) 0.3478(3) 0.1435(15) Uani 1 1 d U . .
O4 O 0.04905(13) 0.1166(2) 0.2880(2) 0.1394(17) Uani 1 1 d U . .
O5 O 0.24662(10) 0.25019(14) 0.61121(19) 0.0927(9) Uani 1 1 d U . .
O6 O 0.28281(13) 0.2750(2) 0.7007(3) 0.1480(16) Uani 1 1 d U . .
N1 N 0.43947(9) 0.47360(15) 0.4017(2) 0.0713(9) Uani 1 1 d . . .
N2 N 0.47974(8) 0.52120(15) 0.32672(18) 0.0671(9) Uani 1 1 d . . .
N3 N 0.14984(10) 0.31597(15) 0.4620(2) 0.0786(10) Uani 1 1 d . . .
N4 N 0.20125(8) 0.34792(13) 0.52074(19) 0.0651(9) Uani 1 1 d . . .
N5 N 0.27266(14) -0.02221(17) 0.7505(3) 0.1216(16) Uani 1 1 d U . .
N6 N 0.26751(11) -0.10543(16) 0.8244(2) 0.0927(12) Uani 1 1 d U . .
C1 C 0.33579(11) 0.42857(19) 0.4901(2) 0.0727(10) Uani 1 1 d U . .
C2 C 0.36190(12) 0.3822(2) 0.4767(3) 0.0838(12) Uani 1 1 d U . .
H2A H 0.3564 0.3403 0.4878 0.101 Uiso 1 1 calc R . .
C3 C 0.39532(12) 0.3968(2) 0.4477(3) 0.0852(11) Uani 1 1 d U . .
H3A H 0.4126 0.3652 0.4388 0.102 Uiso 1 1 calc R . .
C4 C 0.40348(11) 0.4587(2) 0.4317(2) 0.0729(10) Uani 1 1 d U . .
C5 C 0.37848(11) 0.5053(2) 0.4423(3) 0.0793(11) Uani 1 1 d U . .
H5A H 0.3839 0.5468 0.4296 0.095 Uiso 1 1 calc R . .
C6 C 0.34459(12) 0.4899(2) 0.4724(3) 0.0822(11) Uani 1 1 d U . .
H6A H 0.3274 0.5218 0.4808 0.099 Uiso 1 1 calc R . .
C7 C 0.29908(12) 0.4135(2) 0.5240(3) 0.0731(11) Uani 1 1 d U . .
C8 C 0.44453(11) 0.51483(19) 0.3451(3) 0.0728(10) Uani 1 1 d U . .
H8A H 0.4252 0.5366 0.3214 0.087 Uiso 1 1 calc R . .
C9 C 0.49890(11) 0.47992(19) 0.3753(2) 0.0712(10) Uani 1 1 d U . .
C10 C 0.53664(12) 0.4686(2) 0.3817(3) 0.0819(11) Uani 1 1 d U . .
H10A H 0.5538 0.4881 0.3512 0.098 Uiso 1 1 calc R . .
C11 C 0.54681(13) 0.4262(2) 0.4366(3) 0.0946(13) Uani 1 1 d U . .
H11A H 0.5717 0.4152 0.4411 0.114 Uiso 1 1 calc R . .
C12 C 0.52327(15) 0.3998(2) 0.4836(3) 0.1012(14) Uani 1 1 d U . .
H12A H 0.5326 0.3732 0.5209 0.121 Uiso 1 1 calc R . .
C13 C 0.48512(14) 0.4106(2) 0.4792(3) 0.0904(12) Uani 1 1 d U . .
H13A H 0.4687 0.3919 0.5120 0.108 Uiso 1 1 calc R . .
C14 C 0.47352(11) 0.45081(19) 0.4227(2) 0.0708(10) Uani 1 1 d U . .
C15 C 0.06957(16) 0.1973(2) 0.3677(3) 0.0992(14) Uani 1 1 d U . .
C16 C 0.10601(17) 0.1916(2) 0.3442(3) 0.1090(14) Uani 1 1 d U . .
H16A H 0.1121 0.1614 0.3086 0.131 Uiso 1 1 calc R . .
C17 C 0.13395(15) 0.2323(2) 0.3750(3) 0.0994(13) Uani 1 1 d U . .
H17A H 0.1583 0.2302 0.3593 0.119 Uiso 1 1 calc R . .
C18 C 0.12345(14) 0.2741(2) 0.4280(3) 0.0875(11) Uani 1 1 d U . .
C19 C 0.08711(15) 0.2759(2) 0.4518(3) 0.1038(13) Uani 1 1 d U . .
H19A H 0.0806 0.3033 0.4901 0.125 Uiso 1 1 calc R . .
C20 C 0.06092(15) 0.2377(3) 0.4192(3) 0.1064(14) Uani 1 1 d U . .
H20A H 0.0364 0.2406 0.4342 0.128 Uiso 1 1 calc R . .
C21 C 0.0397(2) 0.1549(3) 0.3283(4) 0.1116(16) Uani 1 1 d U . .
C22 C 0.18272(12) 0.29951(18) 0.4938(2) 0.0733(10) Uani 1 1 d U . .
H22A H 0.1913 0.2581 0.4962 0.088 Uiso 1 1 calc R . .
C23 C 0.17865(12) 0.39982(19) 0.5080(3) 0.0838(11) Uani 1 1 d U . .
C24 C 0.18387(14) 0.4639(2) 0.5277(3) 0.1039(14) Uani 1 1 d U . .
H24A H 0.2052 0.4777 0.5528 0.125 Uiso 1 1 calc R . .
C25 C 0.15599(16) 0.5044(2) 0.5079(4) 0.1151(15) Uani 1 1 d U . .
H25A H 0.1580 0.5468 0.5208 0.138 Uiso 1 1 calc R . .
C26 C 0.12430(15) 0.4833(2) 0.4684(4) 0.1137(15) Uani 1 1 d U . .
H26A H 0.1064 0.5128 0.4540 0.136 Uiso 1 1 calc R . .
C27 C 0.11860(14) 0.4218(2) 0.4504(3) 0.1070(13) Uani 1 1 d U . .
H27A H 0.0973 0.4082 0.4250 0.128 Uiso 1 1 calc R . .
C28 C 0.14618(13) 0.3810(2) 0.4720(3) 0.0872(11) Uani 1 1 d U . .
C29 C 0.26535(13) 0.16859(14) 0.6875(3) 0.1279(16) Uani 1 1 d GU . .
C30 C 0.24812(13) 0.1232(2) 0.6426(2) 0.1445(17) Uani 1 1 d GU A .
H30A H 0.2352 0.1352 0.5994 0.173 Uiso 1 1 calc R . .
C31 C 0.25026(13) 0.05974(18) 0.6624(2) 0.1549(16) Uani 1 1 d GU . .
H31A H 0.2387 0.0294 0.6324 0.186 Uiso 1 1 calc R A .
C32 C 0.26963(13) 0.04175(14) 0.7271(2) 0.1301(14) Uani 1 1 d GU A .
C33 C 0.28686(13) 0.0872(2) 0.7720(2) 0.1581(17) Uani 1 1 d GU . .
H33A H 0.2998 0.0751 0.8152 0.190 Uiso 1 1 calc R A .
C34 C 0.28472(13) 0.15059(18) 0.7522(2) 0.1628(19) Uani 1 1 d GU A .
H34A H 0.2962 0.1810 0.7822 0.195 Uiso 1 1 calc R . .
C35 C 0.2643(2) 0.2357(3) 0.6629(4) 0.1166(15) Uani 1 1 d U . .
C36 C 0.25765(16) -0.0476(2) 0.8092(3) 0.1107(13) Uani 1 1 d U A .
H36 H 0.2409 -0.0257 0.8384 0.133 Uiso 1 1 calc R . .
C37A C 0.2862(2) -0.1217(4) 0.7593(5) 0.1324(19) Uani 0.533(6) 1 d PGU A 1
C38A C 0.3072(3) -0.1753(4) 0.7457(5) 0.1393(19) Uani 0.533(6) 1 d PGU A 1
H38A H 0.3043 -0.2112 0.7751 0.167 Uiso 0.533(6) 1 calc PR A 1
C39A C 0.3325(3) -0.1754(3) 0.6881(5) 0.144(2) Uani 0.533(6) 1 d PGU A 1
H39A H 0.3466 -0.2113 0.6790 0.172 Uiso 0.533(6) 1 calc PR A 1
C40A C 0.3368(3) -0.1218(4) 0.6441(5) 0.143(2) Uani 0.533(6) 1 d PGU A 1
H40A H 0.3538 -0.1219 0.6056 0.171 Uiso 0.533(6) 1 calc PR A 1
C41A C 0.3158(3) -0.0682(3) 0.6578(5) 0.1421(18) Uani 0.533(6) 1 d PGU A 1
H41A H 0.3187 -0.0323 0.6284 0.171 Uiso 0.533(6) 1 calc PR A 1
C42A C 0.2905(3) -0.0681(4) 0.7154(6) 0.1367(18) Uani 0.533(6) 1 d PGU A 1
C37B C 0.2990(3) -0.1137(5) 0.7865(6) 0.1320(19) Uani 0.467(6) 1 d PGU A 2
C38B C 0.3248(3) -0.1625(4) 0.7895(6) 0.141(2) Uani 0.467(6) 1 d PGU A 2
H38B H 0.3210 -0.1969 0.8208 0.169 Uiso 0.467(6) 1 calc PR A 2
C39B C 0.3561(3) -0.1599(4) 0.7457(6) 0.145(2) Uani 0.467(6) 1 d PGU A 2
H39B H 0.3734 -0.1925 0.7477 0.174 Uiso 0.467(6) 1 calc PR A 2
C40B C 0.3617(3) -0.1085(4) 0.6988(6) 0.146(2) Uani 0.467(6) 1 d PGU A 2
H40B H 0.3827 -0.1067 0.6695 0.175 Uiso 0.467(6) 1 calc PR A 2
C41B C 0.3360(3) -0.0596(4) 0.6958(6) 0.1424(19) Uani 0.467(6) 1 d PGU A 2
H41B H 0.3397 -0.0252 0.6645 0.171 Uiso 0.467(6) 1 calc PR A 2
C42B C 0.3046(3) -0.0622(4) 0.7396(6) 0.1362(18) Uani 0.467(6) 1 d PGU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.938(3) . ?
Zn1 O5 1.958(3) . ?
Zn1 N6 2.008(3) 4_556 ?
Zn1 N4 2.024(3) . ?
Zn2 N2 2.010(3) 2_655 ?
Zn2 N2 2.010(3) . ?
Zn2 O4 2.028(4) 3 ?
Zn2 O4 2.029(4) 4 ?
O1 C7 1.275(5) . ?
O2 C7 1.212(5) . ?
O3 C21 1.240(7) . ?
O4 C21 1.141(7) . ?
O4 Zn2 2.028(4) 3_445 ?
O5 C35 1.152(7) . ?
O6 C35 1.255(7) . ?
N1 C8 1.350(5) . ?
N1 C14 1.364(5) . ?
N1 C4 1.449(5) . ?
N2 C8 1.325(4) . ?
N2 C9 1.403(5) . ?
N3 C22 1.349(5) . ?
N3 C28 1.395(5) . ?
N3 C18 1.428(5) . ?
N4 C22 1.310(4) . ?
N4 C23 1.384(5) . ?
N5 C36 1.306(6) . ?
N5 C42A 1.329(7) . ?
N5 C32 1.421(4) . ?
N5 C42B 1.447(9) . ?
N6 C36 1.301(5) . ?
N6 C37B 1.347(8) . ?
N6 C37A 1.398(7) . ?
N6 Zn1 2.008(3) 4_546 ?
C1 C6 1.376(5) . ?
C1 C2 1.385(5) . ?
C1 C7 1.501(5) . ?
C2 C3 1.358(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.375(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.352(5) . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(5) . ?
C9 C14 1.401(5) . ?
C10 C11 1.372(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.330(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.396(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.378(6) . ?
C13 H13A 0.9300 . ?
C15 C20 1.300(7) . ?
C15 C16 1.393(7) . ?
C15 C21 1.559(8) . ?
C16 C17 1.427(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.355(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.387(6) . ?
C19 C20 1.365(6) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 Zn2 2.526(7) 3_445 ?
C22 H22A 0.9300 . ?
C23 C28 1.382(6) . ?
C23 C24 1.413(6) . ?
C24 C25 1.362(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.403(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.356(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.366(6) . ?
C27 H27A 0.9300 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 C35 1.488(6) . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C36 H36 0.9300 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9300 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9300 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9300 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9300 . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9300 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9300 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9300 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O5 105.06(13) . . ?
O1 Zn1 N6 119.67(13) . 4_556 ?
O5 Zn1 N6 113.10(14) . 4_556 ?
O1 Zn1 N4 115.06(13) . . ?
O5 Zn1 N4 101.10(13) . . ?
N6 Zn1 N4 101.55(15) 4_556 . ?
N2 Zn2 N2 102.34(18) 2_655 . ?
N2 Zn2 O4 97.77(18) 2_655 3 ?
N2 Zn2 O4 109.52(15) . 3 ?
N2 Zn2 O4 109.52(15) 2_655 4 ?
N2 Zn2 O4 97.77(18) . 4 ?
O4 Zn2 O4 136.0(3) 3 4 ?
N2 Zn2 C21 123.8(2) 2_655 3 ?
N2 Zn2 C21 102.85(18) . 3 ?
O4 Zn2 C21 26.2(2) 3 3 ?
O4 Zn2 C21 115.6(2) 4 3 ?
N2 Zn2 C21 102.84(18) 2_655 4 ?
N2 Zn2 C21 123.8(2) . 4 ?
O4 Zn2 C21 115.6(2) 3 4 ?
O4 Zn2 C21 26.2(2) 4 4 ?
C21 Zn2 C21 103.2(3) 3 4 ?
C7 O1 Zn1 113.4(3) . . ?
C21 O4 Zn2 102.0(5) . 3_445 ?
C35 O5 Zn1 115.0(4) . . ?
C8 N1 C14 107.3(3) . . ?
C8 N1 C4 123.6(3) . . ?
C14 N1 C4 129.1(4) . . ?
C8 N2 C9 104.2(3) . . ?
C8 N2 Zn2 126.6(3) . . ?
C9 N2 Zn2 129.1(3) . . ?
C22 N3 C28 106.6(3) . . ?
C22 N3 C18 126.2(4) . . ?
C28 N3 C18 127.1(4) . . ?
C22 N4 C23 105.4(3) . . ?
C22 N4 Zn1 124.1(3) . . ?
C23 N4 Zn1 128.8(3) . . ?
C36 N5 C42A 106.9(5) . . ?
C36 N5 C32 126.7(4) . . ?
C42A N5 C32 126.4(5) . . ?
C36 N5 C42B 102.2(5) . . ?
C42A N5 C42B 27.7(6) . . ?
C32 N5 C42B 125.1(6) . . ?
C36 N6 C37B 104.3(6) . . ?
C36 N6 C37A 101.1(5) . . ?
C37B N6 C37A 28.8(6) . . ?
C36 N6 Zn1 128.5(3) . 4_546 ?
C37B N6 Zn1 123.4(5) . 4_546 ?
C37A N6 Zn1 129.9(4) . 4_546 ?
C6 C1 C2 118.0(4) . . ?
C6 C1 C7 120.2(4) . . ?
C2 C1 C7 121.8(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 N1 119.9(4) . . ?
C3 C4 N1 118.8(4) . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C1 C6 C5 121.4(4) . . ?
C1 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
O2 C7 O1 124.6(4) . . ?
O2 C7 C1 119.4(4) . . ?
O1 C7 C1 115.9(4) . . ?
N2 C8 N1 113.4(4) . . ?
N2 C8 H8A 123.3 . . ?
N1 C8 H8A 123.3 . . ?
C10 C9 C14 121.9(4) . . ?
C10 C9 N2 129.0(4) . . ?
C14 C9 N2 109.1(3) . . ?
C11 C10 C9 114.8(4) . . ?
C11 C10 H10A 122.6 . . ?
C9 C10 H10A 122.6 . . ?
C12 C11 C10 124.1(5) . . ?
C12 C11 H11A 117.9 . . ?
C10 C11 H11A 117.9 . . ?
C11 C12 C13 122.5(5) . . ?
C11 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
C14 C13 C12 115.2(5) . . ?
C14 C13 H13A 122.4 . . ?
C12 C13 H13A 122.4 . . ?
N1 C14 C13 132.6(4) . . ?
N1 C14 C9 106.0(4) . . ?
C13 C14 C9 121.4(4) . . ?
C20 C15 C16 120.8(5) . . ?
C20 C15 C21 121.6(6) . . ?
C16 C15 C21 117.6(6) . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 117.2(5) . . ?
C18 C17 H17A 121.4 . . ?
C16 C17 H17A 121.4 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 N3 120.6(5) . . ?
C19 C18 N3 118.6(5) . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C15 C20 C19 121.2(6) . . ?
C15 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
O4 C21 O3 125.7(7) . . ?
O4 C21 C15 118.8(7) . . ?
O3 C21 C15 115.3(7) . . ?
O4 C21 Zn2 51.8(4) . 3_445 ?
O3 C21 Zn2 74.3(4) . 3_445 ?
C15 C21 Zn2 170.2(6) . 3_445 ?
N4 C22 N3 112.9(4) . . ?
N4 C22 H22A 123.5 . . ?
N3 C22 H22A 123.5 . . ?
C28 C23 N4 109.8(4) . . ?
C28 C23 C24 120.0(4) . . ?
N4 C23 C24 130.2(4) . . ?
C25 C24 C23 116.5(5) . . ?
C25 C24 H24A 121.8 . . ?
C23 C24 H24A 121.8 . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C27 C26 C25 122.9(5) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C27 C28 115.7(5) . . ?
C26 C27 H27A 122.1 . . ?
C28 C27 H27A 122.1 . . ?
C27 C28 C23 123.6(4) . . ?
C27 C28 N3 131.1(4) . . ?
C23 C28 N3 105.2(4) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C35 118.8(4) . . ?
C34 C29 C35 121.1(4) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 N5 117.3(4) . . ?
C31 C32 N5 122.7(4) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C29 C34 H34A 120.0 . . ?
O5 C35 O6 122.3(6) . . ?
O5 C35 C29 120.1(7) . . ?
O6 C35 C29 117.6(6) . . ?
N6 C36 N5 116.0(5) . . ?
N6 C36 H36 122.0 . . ?
N5 C36 H36 122.0 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A N6 128.4(6) . . ?
C42A C37A N6 109.2(6) . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
N5 C42A C41A 133.0(6) . . ?
N5 C42A C37A 105.6(6) . . ?
C41A C42A C37A 120.0 . . ?
N6 C37B C38B 130.3(7) . . ?
N6 C37B C42B 109.7(7) . . ?
C38B C37B C42B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C41B C42B N5 135.4(7) . . ?
C37B C42B N5 104.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.76
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.069


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.011 0.369 -0.049 7976 1901 ' DMF solvent '
_platon_squeeze_details          
;
These peaks belong to the DMF solvet molecules
which are highly disordered. 
;








#===END OF Zn compound





