# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_pap4_0m
_database_code_depnum_ccdc_archive 'CCDC 1024191'
_audit_update_record             
;
2014-09-14 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
2-(2H-benzo[d][1,2,3]triazol-2-yl)-6-((diisopropylamino)methyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H40 N4 O'
_chemical_formula_sum            'C27 H40 N4 O'
_chemical_formula_weight         436.63

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   '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                   12.1385(2)
_cell_length_b                   10.0974(2)
_cell_length_c                   41.5355(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4890(10)
_cell_angle_gamma                90.00
_cell_volume                     5086.09(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.29

_exptl_crystal_description       lamellar
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9657
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 8.3333
_diffrn_reflns_number            23327
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         28.30
_reflns_number_total             6327
_reflns_number_gt                5566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0546P)²+4.7066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6327
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
O1 O 0.60673(7) 0.86920(8) 0.31888(2) 0.01723(18) Uani 1 1 d . . .
H1 H 0.6109 0.7867 0.3212 0.026 Uiso 1 1 calc R . .
N1 N 0.65927(8) 1.13626(10) 0.32634(2) 0.01322(19) Uani 1 1 d . . .
N4 N 0.60931(8) 0.64156(10) 0.34965(2) 0.0160(2) Uani 1 1 d . . .
N3 N 0.60223(8) 1.14021(10) 0.29815(2) 0.0161(2) Uani 1 1 d . . .
C1 C 0.82220(10) 1.38292(13) 0.25491(3) 0.0211(3) Uani 1 1 d . . .
H1A H 0.8749 1.4388 0.2455 0.025 Uiso 1 1 calc R . .
C2 C 0.83968(10) 1.34392(12) 0.28628(3) 0.0188(2) Uani 1 1 d . . .
H2 H 0.9030 1.3712 0.2988 0.023 Uiso 1 1 calc R . .
C3 C 0.75834(9) 1.26066(11) 0.29917(3) 0.0148(2) Uani 1 1 d . . .
N2 N 0.75320(8) 1.20595(10) 0.32889(2) 0.0153(2) Uani 1 1 d . . .
C5 C 0.62274(9) 1.05941(11) 0.35279(3) 0.0131(2) Uani 1 1 d . . .
C6 C 0.61992(9) 1.11718(11) 0.38317(3) 0.0135(2) Uani 1 1 d . . .
H6 H 0.6400 1.2076 0.3859 0.016 Uiso 1 1 calc R . .
C7 C 0.58805(9) 1.04439(11) 0.40966(3) 0.0133(2) Uani 1 1 d . . .
C8 C 0.59297(10) 1.10096(12) 0.44390(3) 0.0155(2) Uani 1 1 d . . .
C9 C 0.67612(10) 1.02305(13) 0.46648(3) 0.0178(2) Uani 1 1 d . . .
H9A H 0.6755 1.0670 0.4878 0.021 Uiso 1 1 calc R . .
H9B H 0.6439 0.9339 0.4693 0.021 Uiso 1 1 calc R . .
C10 C 0.79905(10) 1.00112(14) 0.45929(3) 0.0219(3) Uani 1 1 d . . .
C11 C 0.81362(12) 0.91093(18) 0.43005(4) 0.0357(4) Uani 1 1 d . . .
H11A H 0.7870 0.9567 0.4104 0.053 Uiso 1 1 calc R . .
H11B H 0.7713 0.8292 0.4326 0.053 Uiso 1 1 calc R . .
H11C H 0.8919 0.8892 0.4284 0.053 Uiso 1 1 calc R . .
C12 C 0.55489(9) 0.91264(12) 0.40410(3) 0.0145(2) Uani 1 1 d . . .
H12 H 0.5296 0.8623 0.4216 0.017 Uiso 1 1 calc R . .
C13 C 0.55763(9) 0.85333(11) 0.37405(3) 0.0138(2) Uani 1 1 d . . .
C14 C 0.52480(9) 0.71021(11) 0.36823(3) 0.0156(2) Uani 1 1 d . . .
H14A H 0.5170 0.6649 0.3891 0.019 Uiso 1 1 calc R . .
H14B H 0.4527 0.7067 0.3562 0.019 Uiso 1 1 calc R . .
C15 C 0.71622(10) 0.62811(12) 0.36840(3) 0.0201(3) Uani 1 1 d . . .
H15 H 0.7291 0.7137 0.3801 0.024 Uiso 1 1 calc R . .
C16 C 0.71772(13) 0.51915(15) 0.39392(4) 0.0337(3) Uani 1 1 d . . .
H16A H 0.6558 0.5319 0.4080 0.051 Uiso 1 1 calc R . .
H16B H 0.7872 0.5231 0.4068 0.051 Uiso 1 1 calc R . .
H16C H 0.7110 0.4326 0.3834 0.051 Uiso 1 1 calc R . .
C17 C 0.81089(11) 0.61132(15) 0.34585(4) 0.0304(3) Uani 1 1 d . . .
H17A H 0.8042 0.5254 0.3350 0.046 Uiso 1 1 calc R . .
H17B H 0.8812 0.6154 0.3583 0.046 Uiso 1 1 calc R . .
H17C H 0.8081 0.6824 0.3298 0.046 Uiso 1 1 calc R . .
C18 C 0.57069(10) 0.51850(12) 0.33261(3) 0.0207(3) Uani 1 1 d . . .
H18 H 0.6363 0.4592 0.3312 0.025 Uiso 1 1 calc R . .
C19 C 0.48237(12) 0.43975(14) 0.34943(4) 0.0286(3) Uani 1 1 d . . .
H19A H 0.5065 0.4240 0.3719 0.043 Uiso 1 1 calc R . .
H19B H 0.4707 0.3547 0.3384 0.043 Uiso 1 1 calc R . .
H19C H 0.4132 0.4900 0.3487 0.043 Uiso 1 1 calc R . .
C20 C 0.53243(12) 0.55248(14) 0.29807(3) 0.0278(3) Uani 1 1 d . . .
H20A H 0.4686 0.6118 0.2984 0.042 Uiso 1 1 calc R . .
H20B H 0.5117 0.4710 0.2865 0.042 Uiso 1 1 calc R . .
H20C H 0.5924 0.5964 0.2872 0.042 Uiso 1 1 calc R . .
C21 C 0.59514(9) 0.92676(11) 0.34781(3) 0.0134(2) Uani 1 1 d . . .
C22 C 0.47889(10) 1.08528(14) 0.45844(3) 0.0216(3) Uani 1 1 d . . .
H22A H 0.4232 1.1314 0.4448 0.032 Uiso 1 1 calc R . .
H22B H 0.4809 1.1234 0.4802 0.032 Uiso 1 1 calc R . .
H22C H 0.4601 0.9911 0.4596 0.032 Uiso 1 1 calc R . .
C23 C 0.85012(12) 0.92968(15) 0.48905(3) 0.0282(3) Uani 1 1 d . . .
H23A H 0.9282 0.9118 0.4858 0.042 Uiso 1 1 calc R . .
H23B H 0.8113 0.8459 0.4922 0.042 Uiso 1 1 calc R . .
H23C H 0.8434 0.9858 0.5081 0.042 Uiso 1 1 calc R . .
C24 C 0.86383(12) 1.12908(17) 0.45460(4) 0.0335(3) Uani 1 1 d . . .
H24A H 0.9430 1.1095 0.4554 0.050 Uiso 1 1 calc R . .
H24B H 0.8476 1.1919 0.4717 0.050 Uiso 1 1 calc R . .
H24C H 0.8425 1.1679 0.4336 0.050 Uiso 1 1 calc R . .
C25 C 0.61911(11) 1.24987(12) 0.44441(3) 0.0206(3) Uani 1 1 d . . .
H25A H 0.6909 1.2650 0.4351 0.031 Uiso 1 1 calc R . .
H25B H 0.6211 1.2819 0.4667 0.031 Uiso 1 1 calc R . .
H25C H 0.5619 1.2977 0.4317 0.031 Uiso 1 1 calc R . .
C26 C 0.66499(9) 1.21950(12) 0.28020(3) 0.0147(2) Uani 1 1 d . . .
C27 C 0.64900(10) 1.26040(13) 0.24767(3) 0.0201(3) Uani 1 1 d . . .
H27 H 0.5870 1.2323 0.2347 0.024 Uiso 1 1 calc R . .
C28 C 0.72744(10) 1.34227(14) 0.23593(3) 0.0220(3) Uani 1 1 d . . .
H28 H 0.7185 1.3732 0.2144 0.026 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
O1 C21 1.3477(14) . ?
O1 H1 0.8400 . ?
N1 N3 1.3346(13) . ?
N1 N2 1.3401(13) . ?
N1 C5 1.4311(14) . ?
N4 C14 1.4824(15) . ?
N4 C15 1.4905(15) . ?
N4 C18 1.4954(15) . ?
N3 C26 1.3516(15) . ?
C1 C2 1.3691(17) . ?
C1 C28 1.4263(18) . ?
C1 H1A 0.9500 . ?
C2 C3 1.4191(16) . ?
C2 H2 0.9500 . ?
C3 N2 1.3563(15) . ?
C3 C26 1.4143(16) . ?
C5 C6 1.3921(16) . ?
C5 C21 1.3939(16) . ?
C6 C7 1.3918(16) . ?
C6 H6 0.9500 . ?
C7 C12 1.4062(16) . ?
C7 C8 1.5313(15) . ?
C8 C25 1.5367(17) . ?
C8 C22 1.5429(16) . ?
C8 C9 1.5605(16) . ?
C9 C10 1.5504(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C24 1.529(2) . ?
C10 C11 1.5344(19) . ?
C10 C23 1.5380(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3858(16) . ?
C12 H12 0.9500 . ?
C13 C21 1.4099(16) . ?
C13 C14 1.5157(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.5231(19) . ?
C15 C16 1.5274(19) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.5275(19) . ?
C18 C19 1.5282(19) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.4180(16) . ?
C27 C28 1.3667(18) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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
C21 O1 H1 109.5 . . ?
N3 N1 N2 117.45(9) . . ?
N3 N1 C5 121.56(9) . . ?
N2 N1 C5 120.99(9) . . ?
C14 N4 C15 112.15(9) . . ?
C14 N4 C18 115.17(9) . . ?
C15 N4 C18 114.81(9) . . ?
N1 N3 C26 102.61(9) . . ?
C2 C1 C28 122.08(12) . . ?
C2 C1 H1A 119.0 . . ?
C28 C1 H1A 119.0 . . ?
C1 C2 C3 116.60(11) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
N2 C3 C26 108.66(10) . . ?
N2 C3 C2 130.15(11) . . ?
C26 C3 C2 121.18(11) . . ?
N1 N2 C3 102.39(9) . . ?
C6 C5 C21 121.46(10) . . ?
C6 C5 N1 119.30(10) . . ?
C21 C5 N1 119.19(10) . . ?
C7 C6 C5 120.92(10) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C12 117.21(10) . . ?
C6 C7 C8 122.42(10) . . ?
C12 C7 C8 120.31(10) . . ?
C7 C8 C25 112.19(10) . . ?
C7 C8 C22 109.02(10) . . ?
C25 C8 C22 106.45(10) . . ?
C7 C8 C9 111.62(9) . . ?
C25 C8 C9 110.92(10) . . ?
C22 C8 C9 106.32(10) . . ?
C10 C9 C8 123.99(10) . . ?
C10 C9 H9A 106.3 . . ?
C8 C9 H9A 106.3 . . ?
C10 C9 H9B 106.3 . . ?
C8 C9 H9B 106.3 . . ?
H9A C9 H9B 106.4 . . ?
C24 C10 C11 108.84(13) . . ?
C24 C10 C23 107.89(11) . . ?
C11 C10 C23 107.54(12) . . ?
C24 C10 C9 114.10(11) . . ?
C11 C10 C9 112.47(11) . . ?
C23 C10 C9 105.66(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 122.60(10) . . ?
C13 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
C12 C13 C21 119.34(10) . . ?
C12 C13 C14 122.62(10) . . ?
C21 C13 C14 118.01(10) . . ?
N4 C14 C13 110.23(9) . . ?
N4 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 C17 110.60(11) . . ?
N4 C15 C16 114.34(10) . . ?
C17 C15 C16 111.10(12) . . ?
N4 C15 H15 106.8 . . ?
C17 C15 H15 106.8 . . ?
C16 C15 H15 106.8 . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C20 109.52(10) . . ?
N4 C18 C19 115.32(11) . . ?
C20 C18 C19 110.83(11) . . ?
N4 C18 H18 106.9 . . ?
C20 C18 H18 106.9 . . ?
C19 C18 H18 106.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C5 120.85(10) . . ?
O1 C21 C13 120.81(10) . . ?
C5 C21 C13 118.32(10) . . ?
C8 C22 H22A 109.5 . . ?
C8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C25 H25A 109.5 . . ?
C8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C3 108.89(10) . . ?
N3 C26 C27 129.88(11) . . ?
C3 C26 C27 121.23(11) . . ?
C28 C27 C26 116.58(11) . . ?
C28 C27 H27 121.7 . . ?
C26 C27 H27 121.7 . . ?
C27 C28 C1 122.31(12) . . ?
C27 C28 H28 118.8 . . ?
C1 C28 H28 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 N3 C26 0.50(13) . . . . ?
C5 N1 N3 C26 -178.72(10) . . . . ?
C28 C1 C2 C3 -0.11(19) . . . . ?
C1 C2 C3 N2 179.43(12) . . . . ?
C1 C2 C3 C26 0.72(17) . . . . ?
N3 N1 N2 C3 -0.34(13) . . . . ?
C5 N1 N2 C3 178.88(10) . . . . ?
C26 C3 N2 N1 0.03(12) . . . . ?
C2 C3 N2 N1 -178.80(12) . . . . ?
N3 N1 C5 C6 -131.70(11) . . . . ?
N2 N1 C5 C6 49.11(15) . . . . ?
N3 N1 C5 C21 50.93(15) . . . . ?
N2 N1 C5 C21 -128.26(11) . . . . ?
C21 C5 C6 C7 -0.75(17) . . . . ?
N1 C5 C6 C7 -178.05(10) . . . . ?
C5 C6 C7 C12 -2.48(16) . . . . ?
C5 C6 C7 C8 174.84(10) . . . . ?
C6 C7 C8 C25 8.79(15) . . . . ?
C12 C7 C8 C25 -173.97(10) . . . . ?
C6 C7 C8 C22 126.44(11) . . . . ?
C12 C7 C8 C22 -56.31(13) . . . . ?
C6 C7 C8 C9 -116.41(12) . . . . ?
C12 C7 C8 C9 60.83(14) . . . . ?
C7 C8 C9 C10 55.28(15) . . . . ?
C25 C8 C9 C10 -70.62(14) . . . . ?
C22 C8 C9 C10 174.06(11) . . . . ?
C8 C9 C10 C24 57.37(16) . . . . ?
C8 C9 C10 C11 -67.23(16) . . . . ?
C8 C9 C10 C23 175.72(11) . . . . ?
C6 C7 C12 C13 2.81(16) . . . . ?
C8 C7 C12 C13 -174.57(10) . . . . ?
C7 C12 C13 C21 0.11(17) . . . . ?
C7 C12 C13 C14 178.32(10) . . . . ?
C15 N4 C14 C13 66.70(12) . . . . ?
C18 N4 C14 C13 -159.52(10) . . . . ?
C12 C13 C14 N4 -131.99(11) . . . . ?
C21 C13 C14 N4 46.23(13) . . . . ?
C14 N4 C15 C17 -156.86(10) . . . . ?
C18 N4 C15 C17 69.19(14) . . . . ?
C14 N4 C15 C16 76.83(14) . . . . ?
C18 N4 C15 C16 -57.12(15) . . . . ?
C14 N4 C18 C20 93.55(12) . . . . ?
C15 N4 C18 C20 -133.91(11) . . . . ?
C14 N4 C18 C19 -32.26(15) . . . . ?
C15 N4 C18 C19 100.27(13) . . . . ?
C6 C5 C21 O1 -174.59(10) . . . . ?
N1 C5 C21 O1 2.72(15) . . . . ?
C6 C5 C21 C13 3.71(16) . . . . ?
N1 C5 C21 C13 -178.98(10) . . . . ?
C12 C13 C21 O1 174.94(10) . . . . ?
C14 C13 C21 O1 -3.34(15) . . . . ?
C12 C13 C21 C5 -3.36(16) . . . . ?
C14 C13 C21 C5 178.36(10) . . . . ?
N1 N3 C26 C3 -0.43(12) . . . . ?
N1 N3 C26 C27 179.03(12) . . . . ?
N2 C3 C26 N3 0.26(13) . . . . ?
C2 C3 C26 N3 179.22(11) . . . . ?
N2 C3 C26 C27 -179.26(11) . . . . ?
C2 C3 C26 C27 -0.30(18) . . . . ?
N3 C26 C27 C28 179.85(12) . . . . ?
C3 C26 C27 C28 -0.75(18) . . . . ?
C26 C27 C28 C1 1.37(19) . . . . ?
C2 C1 C28 C27 -1.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.043
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_pap8_0m
_database_code_depnum_ccdc_archive 'CCDC 1024192'
_audit_update_record             
;
2014-09-14 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H176 N16 O8 Zn4 '
_chemical_formula_weight         2424.49

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'

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

_cell_length_a                   29.5765(4)
_cell_length_b                   29.5765(4)
_cell_length_c                   16.4015(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14347.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    9270
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.370

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5152
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      99(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_reflns_number            68891
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.37
_reflns_number_total             8967
_reflns_number_gt                6639
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

_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)+(0.0580P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(12)
_refine_ls_number_reflns         8967
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_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
Zn Zn 0.499788(13) 0.565908(8) 1.055216(14) 0.02384(8) Uani 1 1 d . . .
O1 O 0.46046(6) 0.57495(6) 1.14580(11) 0.0306(4) Uani 1 1 d . . .
O2 O 0.47303(6) 0.55201(6) 0.94917(10) 0.0262(4) Uani 1 1 d . . .
N1 N 0.52039(8) 0.63183(7) 1.05305(12) 0.0270(5) Uani 1 1 d . . .
N2 N 0.50770(9) 0.66195(7) 1.11015(12) 0.0329(6) Uani 1 1 d . A .
N3 N 0.52961(10) 0.70067(9) 1.10787(17) 0.0496(7) Uani 1 1 d . . .
N4 N 0.37594(12) 0.56775(11) 1.34847(18) 0.0650(9) Uani 1 1 d . . .
C1 C 0.45351(10) 0.61311(10) 1.18518(17) 0.0356(7) Uani 1 1 d . A .
C2 C 0.47326(13) 0.65501(11) 1.16964(19) 0.0476(9) Uani 1 1 d . . .
C3 C 0.4730(2) 0.69348(18) 1.2280(3) 0.0366(10) Uani 0.557(3) 1 d P A 1
H3B H 0.4908 0.7197 1.2184 0.044 Uiso 0.557(3) 1 calc PR A 1
C4 C 0.4463(2) 0.69007(18) 1.2958(3) 0.0387(10) Uani 0.557(3) 1 d P A 1
C5 C 0.42399(19) 0.64896(19) 1.3106(4) 0.0382(10) Uani 0.557(3) 1 d P A 1
H5A H 0.4088 0.6452 1.3611 0.046 Uiso 0.557(3) 1 calc PR A 1
C3A C 0.4486(3) 0.6931(2) 1.1958(4) 0.0366(10) Uani 0.443(3) 1 d P A 2
H3AA H 0.4571 0.7217 1.1746 0.044 Uiso 0.443(3) 1 calc PR A 2
C4A C 0.4125(3) 0.6919(2) 1.2505(4) 0.0387(10) Uani 0.443(3) 1 d P A 2
C5A C 0.3972(3) 0.6492(2) 1.2742(4) 0.0382(10) Uani 0.443(3) 1 d P A 2
H5AA H 0.3702 0.6458 1.3048 0.046 Uiso 0.443(3) 1 calc PR A 2
C6 C 0.42295(15) 0.61123(12) 1.2514(2) 0.0620(11) Uani 1 1 d . . .
C7 C 0.55352(10) 0.65291(9) 1.01149(16) 0.0312(6) Uani 1 1 d . . .
C8 C 0.57983(11) 0.63831(10) 0.94640(19) 0.0375(7) Uani 1 1 d . . .
H8A H 0.5766 0.6089 0.9238 0.045 Uiso 1 1 calc R . .
C9 C 0.61073(13) 0.66871(12) 0.9165(3) 0.0600(11) Uani 1 1 d . . .
H9A H 0.6293 0.6601 0.8718 0.072 Uiso 1 1 calc R . .
C10 C 0.61584(16) 0.71216(14) 0.9497(3) 0.0855(16) Uani 1 1 d . . .
H10A H 0.6376 0.7320 0.9266 0.103 Uiso 1 1 calc R . .
C11 C 0.59100(16) 0.72657(14) 1.0129(3) 0.0803(15) Uani 1 1 d . . .
H11A H 0.5947 0.7561 1.0349 0.096 Uiso 1 1 calc R . .
C12 C 0.55895(12) 0.69591(11) 1.0456(2) 0.0474(8) Uani 1 1 d . . .
C13 C 0.4395(2) 0.7294(2) 1.3552(3) 0.0477(12) Uani 0.551(4) 1 d P A 1
C14 C 0.4539(3) 0.7128(3) 1.4396(5) 0.0607(16) Uani 0.551(4) 1 d P A 1
H14A H 0.4344 0.6877 1.4563 0.091 Uiso 0.551(4) 1 calc PR A 1
H14B H 0.4511 0.7376 1.4790 0.091 Uiso 0.551(4) 1 calc PR A 1
H14C H 0.4854 0.7025 1.4376 0.091 Uiso 0.551(4) 1 calc PR A 1
C15 C 0.4721(3) 0.7692(2) 1.3380(5) 0.0682(19) Uani 0.551(4) 1 d P A 1
H15A H 0.4654 0.7822 1.2844 0.102 Uiso 0.551(4) 1 calc PR A 1
H15B H 0.5034 0.7582 1.3387 0.102 Uiso 0.551(4) 1 calc PR A 1
H15C H 0.4683 0.7925 1.3801 0.102 Uiso 0.551(4) 1 calc PR A 1
C13A C 0.3925(3) 0.7359(3) 1.2865(4) 0.0477(12) Uani 0.449(4) 1 d P A 2
C14A C 0.3408(3) 0.7349(4) 1.2741(6) 0.0607(16) Uani 0.449(4) 1 d P A 2
H14D H 0.3275 0.7628 1.2959 0.091 Uiso 0.449(4) 1 calc PR A 2
H14E H 0.3280 0.7088 1.3026 0.091 Uiso 0.449(4) 1 calc PR A 2
H14F H 0.3340 0.7326 1.2157 0.091 Uiso 0.449(4) 1 calc PR A 2
C15A C 0.4079(5) 0.7801(3) 1.2409(6) 0.0682(19) Uani 0.449(4) 1 d P A 2
H15D H 0.4058 0.7754 1.1819 0.102 Uiso 0.449(4) 1 calc PR A 2
H15E H 0.4392 0.7871 1.2557 0.102 Uiso 0.449(4) 1 calc PR A 2
H15F H 0.3882 0.8053 1.2568 0.102 Uiso 0.449(4) 1 calc PR A 2
C16 C 0.39415(15) 0.74095(14) 1.3722(2) 0.0670(12) Uani 1 1 d . . .
C17 C 0.4452(4) 0.7347(3) 1.4197(6) 0.0597(15) Uani 0.450(4) 1 d P A 1
C18 C 0.4682(4) 0.6879(3) 1.4130(6) 0.077(2) Uani 0.450(4) 1 d P A 1
H18A H 0.4968 0.6882 1.4433 0.116 Uiso 0.450(4) 1 calc PR A 1
H18B H 0.4743 0.6811 1.3555 0.116 Uiso 0.450(4) 1 calc PR A 1
H18C H 0.4483 0.6646 1.4358 0.116 Uiso 0.450(4) 1 calc PR A 1
C19 C 0.4387(4) 0.7415(4) 1.5135(5) 0.0822(19) Uani 0.450(4) 1 d P A 1
H19A H 0.4677 0.7371 1.5412 0.123 Uiso 0.450(4) 1 calc PR A 1
H19B H 0.4167 0.7195 1.5340 0.123 Uiso 0.450(4) 1 calc PR A 1
H19C H 0.4277 0.7722 1.5240 0.123 Uiso 0.450(4) 1 calc PR A 1
C20 C 0.4794(4) 0.7704(4) 1.3942(7) 0.085(2) Uani 0.450(4) 1 d P A 1
H20A H 0.5080 0.7652 1.4229 0.127 Uiso 0.450(4) 1 calc PR A 1
H20B H 0.4677 0.8005 1.4081 0.127 Uiso 0.450(4) 1 calc PR A 1
H20C H 0.4844 0.7686 1.3353 0.127 Uiso 0.450(4) 1 calc PR A 1
C17A C 0.3593(3) 0.7570(3) 1.2922(5) 0.0597(15) Uani 0.550(4) 1 d P A 2
C18A C 0.3437(3) 0.7137(3) 1.2451(6) 0.077(2) Uani 0.550(4) 1 d P A 2
H18D H 0.3236 0.7225 1.2002 0.116 Uiso 0.550(4) 1 calc PR A 2
H18E H 0.3275 0.6936 1.2824 0.116 Uiso 0.550(4) 1 calc PR A 2
H18F H 0.3702 0.6980 1.2231 0.116 Uiso 0.550(4) 1 calc PR A 2
C19A C 0.3165(3) 0.7781(3) 1.3281(5) 0.0822(19) Uani 0.550(4) 1 d P A 2
H19D H 0.2960 0.7868 1.2838 0.123 Uiso 0.550(4) 1 calc PR A 2
H19E H 0.3246 0.8050 1.3599 0.123 Uiso 0.550(4) 1 calc PR A 2
H19F H 0.3015 0.7561 1.3636 0.123 Uiso 0.550(4) 1 calc PR A 2
C20A C 0.3779(4) 0.7863(3) 1.2298(6) 0.085(2) Uani 0.550(4) 1 d P A 2
H20D H 0.4041 0.7716 1.2047 0.127 Uiso 0.550(4) 1 calc PR A 2
H20E H 0.3872 0.8150 1.2544 0.127 Uiso 0.550(4) 1 calc PR A 2
H20F H 0.3549 0.7920 1.1880 0.127 Uiso 0.550(4) 1 calc PR A 2
C21 C 0.40175(13) 0.56639(11) 1.2729(2) 0.0496(9) Uani 1 1 d . A .
H21A H 0.3815 0.5570 1.2279 0.060 Uiso 1 1 calc R . .
H21B H 0.4259 0.5434 1.2780 0.060 Uiso 1 1 calc R . .
C22 C 0.33511(19) 0.53955(16) 1.3491(3) 0.0917(17) Uani 1 1 d . . .
H22A H 0.3247 0.5380 1.4071 0.110 Uiso 1 1 calc R . .
C23 C 0.34058(17) 0.49076(15) 1.3202(3) 0.0860(15) Uani 1 1 d . . .
H23A H 0.3650 0.4762 1.3509 0.129 Uiso 1 1 calc R . .
H23B H 0.3480 0.4905 1.2619 0.129 Uiso 1 1 calc R . .
H23C H 0.3123 0.4743 1.3291 0.129 Uiso 1 1 calc R . .
C24 C 0.29717(17) 0.5644(2) 1.3006(3) 0.110(2) Uani 1 1 d . . .
H24A H 0.2944 0.5955 1.3204 0.166 Uiso 1 1 calc R . .
H24B H 0.2684 0.5486 1.3085 0.166 Uiso 1 1 calc R . .
H24C H 0.3049 0.5646 1.2425 0.166 Uiso 1 1 calc R . .
C25 C 0.4042(2) 0.56437(17) 1.4213(3) 0.0903(16) Uani 1 1 d . . .
H25A H 0.4324 0.5816 1.4085 0.108 Uiso 1 1 calc R . .
C26 C 0.4191(2) 0.51957(19) 1.4493(3) 0.1064(19) Uani 1 1 d . . .
H26A H 0.4334 0.5034 1.4039 0.160 Uiso 1 1 calc R . .
H26B H 0.3930 0.5023 1.4688 0.160 Uiso 1 1 calc R . .
H26C H 0.4410 0.5232 1.4937 0.160 Uiso 1 1 calc R . .
C27 C 0.3815(3) 0.5899(2) 1.4916(3) 0.140(3) Uani 1 1 d . . .
H27A H 0.3722 0.6200 1.4728 0.210 Uiso 1 1 calc R . .
H27B H 0.4029 0.5931 1.5368 0.210 Uiso 1 1 calc R . .
H27C H 0.3549 0.5731 1.5101 0.210 Uiso 1 1 calc R . .
C28 C 0.47301(12) 0.58684(11) 0.8892(2) 0.0457(8) Uani 1 1 d . . .
H28A H 0.5025 0.5866 0.8606 0.055 Uiso 1 1 calc R . .
H28B H 0.4700 0.6164 0.9169 0.055 Uiso 1 1 calc R . .
C29 C 0.43603(10) 0.58258(10) 0.82720(16) 0.0318(6) Uani 1 1 d . . .
C30 C 0.39829(13) 0.61045(13) 0.8317(2) 0.0580(10) Uani 1 1 d . . .
H30A H 0.3963 0.6323 0.8740 0.070 Uiso 1 1 calc R . .
C31 C 0.36371(16) 0.60680(19) 0.7760(4) 0.0850(15) Uani 1 1 d . . .
H31A H 0.3378 0.6257 0.7797 0.102 Uiso 1 1 calc R . .
C32 C 0.3673(2) 0.5764(2) 0.7171(3) 0.0829(17) Uani 1 1 d . . .
H32A H 0.3431 0.5741 0.6792 0.100 Uiso 1 1 calc R . .
C33 C 0.4035(2) 0.54803(18) 0.7071(2) 0.0901(18) Uani 1 1 d . . .
H33A H 0.4047 0.5269 0.6635 0.108 Uiso 1 1 calc R . .
C34 C 0.44001(14) 0.55162(12) 0.76564(19) 0.0539(9) Uani 1 1 d . . .
H34A H 0.4660 0.5329 0.7614 0.065 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
Zn O1 1.9058(17) . ?
Zn O2 1.9279(17) 2_567 ?
Zn O2 1.9546(17) . ?
Zn N1 2.043(2) . ?
O1 C1 1.317(3) . ?
O2 C28 1.425(3) . ?
O2 Zn 1.9281(17) 3_657 ?
N1 C7 1.347(4) . ?
N1 N2 1.346(3) . ?
N2 N3 1.317(4) . ?
N2 C2 1.425(4) . ?
N3 C12 1.347(4) . ?
N4 C22 1.468(6) . ?
N4 C21 1.457(4) . ?
N4 C25 1.460(6) . ?
C1 C2 1.394(4) . ?
C1 C6 1.415(4) . ?
C2 C3A 1.410(7) . ?
C2 C3 1.487(6) . ?
C3 C4 1.369(7) . ?
C3 H3B 0.9500 . ?
C4 C5 1.404(8) . ?
C4 C13 1.531(7) . ?
C4 C18 2.029(11) . ?
C5 C6 1.479(7) . ?
C5 H5A 0.9500 . ?
C3A C4A 1.393(10) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.398(10) . ?
C4A C13A 1.547(10) . ?
C5A C6 1.406(8) . ?
C5A H5AA 0.9500 . ?
C6 C21 1.509(5) . ?
C7 C8 1.390(4) . ?
C7 C12 1.399(4) . ?
C8 C9 1.373(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.404(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.341(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.417(5) . ?
C11 H11A 0.9500 . ?
C13 C16 1.413(8) . ?
C13 C14 1.530(10) . ?
C13 C15 1.548(10) . ?
C14 C20 2.007(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13A C16 1.415(7) . ?
C13A C14A 1.542(13) . ?
C13A C15A 1.574(12) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.709(12) . ?
C16 C17A 1.736(9) . ?
C17 C20 1.522(14) . ?
C17 C19 1.562(13) . ?
C17 C18 1.548(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17A C20A 1.449(12) . ?
C17A C18A 1.566(11) . ?
C17A C19A 1.528(11) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(6) . ?
C22 C24 1.559(7) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.471(7) . ?
C25 C27 1.533(6) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.498(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.368(4) . ?
C29 C30 1.390(5) . ?
C30 C31 1.376(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.325(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.372(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.448(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?

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 Zn O2 127.00(8) . 2_567 ?
O1 Zn O2 118.44(8) . . ?
O2 Zn O2 99.52(8) 2_567 . ?
O1 Zn N1 93.54(8) . . ?
O2 Zn N1 109.30(8) 2_567 . ?
O2 Zn N1 107.82(8) . . ?
C1 O1 Zn 126.73(17) . . ?
C28 O2 Zn 123.59(16) . 3_657 ?
C28 O2 Zn 117.56(16) . . ?
Zn O2 Zn 116.33(9) 3_657 . ?
C7 N1 N2 104.4(2) . . ?
C7 N1 Zn 131.88(18) . . ?
N2 N1 Zn 122.43(17) . . ?
N3 N2 N1 114.7(2) . . ?
N3 N2 C2 119.8(2) . . ?
N1 N2 C2 125.5(2) . . ?
N2 N3 C12 104.3(2) . . ?
C22 N4 C21 114.9(3) . . ?
C22 N4 C25 115.2(4) . . ?
C21 N4 C25 113.3(3) . . ?
O1 C1 C2 127.4(3) . . ?
O1 C1 C6 116.3(3) . . ?
C2 C1 C6 116.3(3) . . ?
C1 C2 C3A 115.9(4) . . ?
C1 C2 N2 123.6(3) . . ?
C3A C2 N2 117.6(4) . . ?
C1 C2 C3 124.1(3) . . ?
C3A C2 C3 35.9(3) . . ?
N2 C2 C3 109.5(3) . . ?
C4 C3 C2 118.0(5) . . ?
C4 C3 H3B 121.0 . . ?
C2 C3 H3B 121.0 . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 C13 122.4(5) . . ?
C5 C4 C13 119.2(5) . . ?
C3 C4 C18 126.0(6) . . ?
C5 C4 C18 87.7(5) . . ?
C13 C4 C18 57.6(4) . . ?
C4 C5 C6 123.4(5) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C4A C3A C2 124.9(6) . . ?
C4A C3A H3AA 117.5 . . ?
C2 C3A H3AA 117.5 . . ?
C3A C4A C5A 116.7(6) . . ?
C3A C4A C13A 121.2(6) . . ?
C5A C4A C13A 122.0(6) . . ?
C6 C5A C4A 118.2(6) . . ?
C6 C5A H5AA 120.9 . . ?
C4A C5A H5AA 120.9 . . ?
C5A C6 C1 121.2(4) . . ?
C5A C6 C5 40.1(4) . . ?
C1 C6 C5 117.4(4) . . ?
C5A C6 C21 114.5(4) . . ?
C1 C6 C21 118.6(3) . . ?
C5 C6 C21 121.3(3) . . ?
N1 C7 C8 130.7(3) . . ?
N1 C7 C12 107.6(2) . . ?
C8 C7 C12 121.7(3) . . ?
C9 C8 C7 116.4(3) . . ?
C9 C8 H8A 121.8 . . ?
C7 C8 H8A 121.8 . . ?
C8 C9 C10 122.2(3) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C11 C10 C9 122.2(4) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C12 117.1(4) . . ?
C10 C11 H11A 121.4 . . ?
C12 C11 H11A 121.4 . . ?
N3 C12 C7 108.9(3) . . ?
N3 C12 C11 130.6(3) . . ?
C7 C12 C11 120.5(3) . . ?
C16 C13 C14 99.3(5) . . ?
C16 C13 C4 115.6(5) . . ?
C14 C13 C4 107.2(5) . . ?
C16 C13 C15 116.4(5) . . ?
C14 C13 C15 103.7(6) . . ?
C4 C13 C15 112.5(5) . . ?
C13 C14 C20 59.7(6) . . ?
C13 C14 H14A 109.5 . . ?
C20 C14 H14A 165.7 . . ?
C13 C14 H14B 109.5 . . ?
C20 C14 H14B 69.0 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C20 C14 H14C 83.9 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C13A C14A 99.7(6) . . ?
C16 C13A C15A 111.9(6) . . ?
C14A C13A C15A 103.8(8) . . ?
C16 C13A C4A 117.1(6) . . ?
C14A C13A C4A 108.3(7) . . ?
C15A C13A C4A 114.0(6) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16 C13A 79.1(4) . . ?
C13 C16 C17 39.2(4) . . ?
C13A C16 C17 118.2(5) . . ?
C13 C16 C17A 118.8(4) . . ?
C13A C16 C17A 42.0(4) . . ?
C17 C16 C17A 154.1(5) . . ?
C20 C17 C19 105.1(9) . . ?
C20 C17 C18 108.0(9) . . ?
C19 C17 C18 103.9(8) . . ?
C20 C17 C16 112.7(8) . . ?
C19 C17 C16 109.1(7) . . ?
C18 C17 C16 117.0(8) . . ?
C17 C18 C4 84.1(6) . . ?
C17 C18 H18A 109.5 . . ?
C4 C18 H18A 139.1 . . ?
C17 C18 H18B 109.5 . . ?
C4 C18 H18B 32.3 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C4 C18 H18C 101.0 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 C14 19.7(4) . . ?
C17 C20 H20A 109.5 . . ?
C14 C20 H20A 90.8 . . ?
C17 C20 H20B 109.5 . . ?
C14 C20 H20B 123.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
C14 C20 H20C 112.1 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20A C17A C18A 104.5(7) . . ?
C20A C17A C19A 110.1(7) . . ?
C18A C17A C19A 106.3(8) . . ?
C20A C17A C16 118.1(7) . . ?
C18A C17A C16 108.9(5) . . ?
C19A C17A C16 108.2(5) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N4 C21 C6 113.1(3) . . ?
N4 C21 H21A 109.0 . . ?
C6 C21 H21A 109.0 . . ?
N4 C21 H21B 109.0 . . ?
C6 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N4 C22 C23 116.6(4) . . ?
N4 C22 C24 108.7(4) . . ?
C23 C22 C24 111.2(5) . . ?
N4 C22 H22A 106.6 . . ?
C23 C22 H22A 106.6 . . ?
C24 C22 H22A 106.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 119.3(4) . . ?
C26 C25 C27 109.9(4) . . ?
N4 C25 C27 109.4(5) . . ?
C26 C25 H25A 105.8 . . ?
N4 C25 H25A 105.8 . . ?
C27 C25 H25A 105.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C29 114.1(2) . . ?
O2 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
O2 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C34 C29 C30 120.4(3) . . ?
C34 C29 C28 119.6(3) . . ?
C30 C29 C28 120.0(3) . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 H31A 120.7 . . ?
C30 C31 H31A 120.7 . . ?
C31 C32 C33 124.4(5) . . ?
C31 C32 H32A 117.8 . . ?
C33 C32 H32A 117.8 . . ?
C32 C33 C34 117.3(4) . . ?
C32 C33 H33A 121.4 . . ?
C34 C33 H33A 121.4 . . ?
C29 C34 C33 118.3(4) . . ?
C29 C34 H34A 120.8 . . ?
C33 C34 H34A 120.8 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.051

# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
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 0.250 0.250 1.043 536 82 ' '
2 0.250 0.750 0.197 536 82 ' '
3 0.750 0.750 0.543 536 82 ' '
4 0.750 0.250 0.697 536 82 ' '
_platon_squeeze_details          ?
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_pap10_0m
_database_code_depnum_ccdc_archive 'CCDC 1024193'
_audit_update_record             
;
2014-09-14 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             12-05-03
_chemical_formula_sum            'C58 H88 N8 O2 Zn2'
_chemical_formula_weight         1060.100
_refine_ls_R_factor_all          0.040
_cell_length_a                   10.8086(3)
_cell_length_b                   16.7967(4)
_cell_length_c                   18.1461(5)
_cell_angle_alpha                66.451(1)
_cell_angle_beta                 74.592(1)
_cell_angle_gamma                76.162(1)
_cell_volume                     2878.3(1)
_cell_formula_units_Z            2
_exptl_crystal_density_meas      0.000
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Zn ? 1.200
O ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Zn1 Zn 0.0932(0) 0.1503(0) 0.3677(0) 1.000 2 i ? d Uani 0.01497(5)
Zn2 Zn 0.1605(0) 0.336() 0.265() 1.000 2 i ? d Uani 0.01436(5)
O1 O 0.1684(1) 0.2207(1) 0.2507(1) 1.000 2 i ? d Uani 0.0144(2)
O2 O 0.0935(1) 0.2645(1) 0.3822(1) 1.000 2 i ? d Uani 0.0145(2)
N1 N -0.0808(1) 0.1852(1) 0.3232(1) 1.000 2 i ? d Uani 0.0146(2)
N2 N -0.0845(1) 0.1971(1) 0.2459(1) 1.000 2 i ? d Uani 0.0135(2)
N3 N -0.2021(1) 0.2149(1) 0.2285(1) 1.000 2 i ? d Uani 0.0173(3)
N4 N 0.4937(1) 0.1821(1) 0.0714(1) 1.000 2 i ? d Uani 0.0149(2)
N5 N -0.0383(1) 0.3882(1) 0.2634(1) 1.000 2 i ? d Uani 0.0145(2)
N6 N -0.1241(1) 0.3934(1) 0.3307(1) 1.000 2 i ? d Uani 0.0141(2)
N7 N -0.2477(1) 0.4178(1) 0.3232(1) 1.000 2 i ? d Uani 0.0169(3)
N8 N 0.1268(1) 0.1660(1) 0.6301(1) 1.000 2 i ? d Uani 0.0157(2)
C1 C 0.1493(1) 0.2032(1) 0.1889(1) 1.000 2 i ? d Uani 0.0128(3)
C2 C 0.0286(1) 0.1898(1) 0.1846(1) 1.000 2 i ? d Uani 0.0134(3)
C3 C 0.0114(1) 0.1713(1) 0.1197(1) 1.000 2 i ? d Uani 0.0146(3)
H3B H -0.0715 0.1616 0.1193 1.000 2 i ? calc Uiso 0.01800
C4 C 0.1135(1) 0.1670(1) 0.0561(1) 1.000 2 i ? d Uani 0.0148(3)
C5 C 0.2350(1) 0.1791(1) 0.0608(1) 1.000 2 i ? d Uani 0.0154(3)
H5A H 0.3067 0.1757 0.0180 1.000 2 i ? calc Uiso 0.01800
C6 C 0.2541(1) 0.1958(1) 0.1252(1) 1.000 2 i ? d Uani 0.0139(3)
C7 C -0.2078(1) 0.1977(1) 0.3586(1) 1.000 2 i ? d Uani 0.0159(3)
C8 C -0.2655(2) 0.1973(1) 0.4381(1) 1.000 2 i ? d Uani 0.0217(3)
H8A H -0.2154 0.1850 0.4783 1.000 2 i ? calc Uiso 0.02600
C9 C -0.3981(2) 0.2158(1) 0.4541(1) 1.000 2 i ? d Uani 0.0288(4)
H9A H -0.4411 0.2170 0.5067 1.000 2 i ? calc Uiso 0.03500
C10 C -0.4739(2) 0.2333(1) 0.3947(1) 1.000 2 i ? d Uani 0.0322(4)
H10A H -0.5657 0.2457 0.4090 1.000 2 i ? calc Uiso 0.03900
C11 C -0.4194(2) 0.2331(1) 0.3179(1) 1.000 2 i ? d Uani 0.0272(4)
H11A H -0.4708 0.2440 0.2788 1.000 2 i ? calc Uiso 0.03300
C12 C -0.2822(1) 0.2156(1) 0.2995(1) 1.000 2 i ? d Uani 0.0185(3)
C13 C 0.1005(1) 0.1450(1) -0.0157(1) 1.000 2 i ? d Uani 0.0160(3)
C14 C -0.0361(2) 0.1253(1) -0.0051(1) 1.000 2 i ? d Uani 0.0216(3)
H14A H -0.0526 0.0733 0.0442 1.000 2 i ? calc Uiso 0.03200
H14B H -0.0423 0.1144 -0.0530 1.000 2 i ? calc Uiso 0.03200
H14C H -0.1006 0.1758 0.0004 1.000 2 i ? calc Uiso 0.03200
C15 C 0.1954(2) 0.0604(1) -0.0152(1) 1.000 2 i ? d Uani 0.0222(3)
H15A H 0.1761 0.0135 0.0381 1.000 2 i ? calc Uiso 0.03300
H15B H 0.2846 0.0710 -0.0248 1.000 2 i ? calc Uiso 0.03300
H15C H 0.1859 0.0427 -0.0585 1.000 2 i ? calc Uiso 0.03300
C16 C 0.1420(1) 0.2163(1) -0.1002(1) 1.000 2 i ? d Uani 0.0178(3)
H16A H 0.2318 0.2228 -0.1025 1.000 2 i ? calc Uiso 0.02100
H16B H 0.1472 0.1911 -0.1419 1.000 2 i ? calc Uiso 0.02100
C17 C 0.0664(2) 0.3104(1) -0.1299(1) 1.000 2 i ? d Uani 0.0201(3)
C18 C -0.0637(2) 0.3139(1) -0.1506(2) 1.000 2 i ? d Uani 0.0475(6)
H18A H -0.0979 0.3750 -0.1801 1.000 2 i ? calc Uiso 0.07100
H18B H -0.1254 0.2899 -0.0999 1.000 2 i ? calc Uiso 0.07100
H18C H -0.0511 0.2790 -0.1850 1.000 2 i ? calc Uiso 0.07100
C19 C 0.1493(2) 0.3633(1) -0.2089(1) 1.000 2 i ? d Uani 0.0430(5)
H19A H 0.1015 0.4222 -0.2319 1.000 2 i ? calc Uiso 0.06400
H19B H 0.1696 0.3336 -0.2485 1.000 2 i ? calc Uiso 0.06400
H19C H 0.2302 0.3680 -0.1972 1.000 2 i ? calc Uiso 0.06400
C20 C 0.0425(2) 0.3555(1) -0.0685(1) 1.000 2 i ? d Uani 0.0392(5)
H20A H 0.0026 0.4166 -0.0922 1.000 2 i ? calc Uiso 0.05900
H20B H 0.1252 0.3540 -0.0550 1.000 2 i ? calc Uiso 0.05900
H20C H -0.0158 0.3249 -0.0186 1.000 2 i ? calc Uiso 0.05900
C21 C 0.3871(1) 0.2049(1) 0.1319(1) 1.000 2 i ? d Uani 0.0157(3)
H21A H 0.3862 0.2663 0.1257 1.000 2 i ? calc Uiso 0.01900
H21B H 0.4035 0.1666 0.1873 1.000 2 i ? calc Uiso 0.01900
C22 C 0.5715(2) 0.0953(1) 0.1012(1) 1.000 2 i ? d Uani 0.0212(3)
H22A H 0.6384 0.0885 0.0532 1.000 2 i ? calc Uiso 0.02500
C23 C 0.4884(2) 0.0228(1) 0.1298(1) 1.000 2 i ? d Uani 0.0321(4)
H23A H 0.4499 0.0281 0.0845 1.000 2 i ? calc Uiso 0.04800
H23B H 0.4192 0.0284 0.1757 1.000 2 i ? calc Uiso 0.04800
H23C H 0.5427 -0.0346 0.1474 1.000 2 i ? calc Uiso 0.04800
C24 C 0.6450(2) 0.0807(1) 0.1681(1) 1.000 2 i ? d Uani 0.0310(4)
H24A H 0.7010 0.1259 0.1487 1.000 2 i ? calc Uiso 0.04700
H24B H 0.6983 0.0226 0.1809 1.000 2 i ? calc Uiso 0.04700
H24C H 0.5828 0.0842 0.2174 1.000 2 i ? calc Uiso 0.04700
C25 C 0.5658(1) 0.2537(1) 0.0137(1) 1.000 2 i ? d Uani 0.0180(3)
H25A H 0.6397 0.2277 -0.0204 1.000 2 i ? calc Uiso 0.02200
C26 C 0.4795(2) 0.3215(1) -0.0442(1) 1.000 2 i ? d Uani 0.0273(4)
H26A H 0.4461 0.2923 -0.0705 1.000 2 i ? calc Uiso 0.04100
H26B H 0.5302 0.3660 -0.0862 1.000 2 i ? calc Uiso 0.04100
H26C H 0.4066 0.3497 -0.0131 1.000 2 i ? calc Uiso 0.04100
C27 C 0.6241(2) 0.3003(1) 0.0511(1) 1.000 2 i ? d Uani 0.0260(4)
H27A H 0.6835 0.2574 0.0859 1.000 2 i ? calc Uiso 0.03900
H27B H 0.5543 0.3281 0.0841 1.000 2 i ? calc Uiso 0.03900
H27C H 0.6719 0.3453 0.0071 1.000 2 i ? calc Uiso 0.03900
C28 C 0.0140(1) 0.3044(1) 0.4323(1) 1.000 2 i ? d Uani 0.0132(3)
C29 C -0.0888(1) 0.3716(1) 0.4081(1) 1.000 2 i ? d Uani 0.0140(3)
C30 C -0.1647(1) 0.4173(1) 0.4583(1) 1.000 2 i ? d Uani 0.0165(3)
H30A H -0.2323 0.4633 0.4391 1.000 2 i ? calc Uiso 0.02000
C31 C -0.1414(1) 0.3957(1) 0.5362(1) 1.000 2 i ? d Uani 0.0164(3)
C32 C -0.0422(1) 0.3258(1) 0.5619(1) 1.000 2 i ? d Uani 0.0158(3)
H32A H -0.0261 0.3094 0.6155 1.000 2 i ? calc Uiso 0.01900
C33 C 0.0330(1) 0.2799(1) 0.5129(1) 1.000 2 i ? d Uani 0.0141(3)
C34 C -0.2432(1) 0.4290(1) 0.2445(1) 1.000 2 i ? d Uani 0.0167(3)
C35 C -0.3456(2) 0.4534(1) 0.2012(1) 1.000 2 i ? d Uani 0.0217(3)
H35A H -0.4334 0.4664 0.2259 1.000 2 i ? calc Uiso 0.02600
C36 C -0.3115(2) 0.4573(1) 0.1220(1) 1.000 2 i ? d Uani 0.0243(3)
H36A H -0.3777 0.4732 0.0910 1.000 2 i ? calc Uiso 0.02900
C37 C -0.1806(2) 0.4384(1) 0.0844(1) 1.000 2 i ? d Uani 0.0231(3)
H37A H -0.1623 0.4422 0.0290 1.000 2 i ? calc Uiso 0.02800
C38 C -0.0798(2) 0.4150(1) 0.1249(1) 1.000 2 i ? d Uani 0.0193(3)
H38A H 0.0077 0.4026 0.0993 1.000 2 i ? calc Uiso 0.02300
C39 C -0.1135(1) 0.4103(1) 0.2069(1) 1.000 2 i ? d Uani 0.0156(3)
C40 C -0.2185(2) 0.4449(1) 0.5933(1) 1.000 2 i ? d Uani 0.0203(3)
C41 C -0.3030(2) 0.5300(1) 0.5487(1) 1.000 2 i ? d Uani 0.0323(4)
H41A H -0.3658 0.5155 0.5275 1.000 2 i ? calc Uiso 0.04800
H41B H -0.2475 0.5687 0.5031 1.000 2 i ? calc Uiso 0.04800
H41C H -0.3494 0.5598 0.5870 1.000 2 i ? calc Uiso 0.04800
C42 C -0.1214(2) 0.4753(1) 0.6216(1) 1.000 2 i ? d Uani 0.0260(4)
H42A H -0.0691 0.5141 0.5737 1.000 2 i ? calc Uiso 0.03900
H42B H -0.0643 0.4240 0.6509 1.000 2 i ? calc Uiso 0.03900
H42C H -0.1690 0.5072 0.6580 1.000 2 i ? calc Uiso 0.03900
C43 C -0.2979(2) 0.3846(1) 0.6715(1) 1.000 2 i ? d Uani 0.0239(3)
H43A H -0.3464 0.4218 0.7037 1.000 2 i ? calc Uiso 0.02900
H43B H -0.2341 0.3414 0.7037 1.000 2 i ? calc Uiso 0.02900
C44 C -0.3963(2) 0.3318(1) 0.6702(1) 1.000 2 i ? d Uani 0.0267(4)
C45 C -0.3305(2) 0.2552(1) 0.6415(1) 1.000 2 i ? d Uani 0.0320(4)
H45A H -0.3946 0.2179 0.6510 1.000 2 i ? calc Uiso 0.04800
H45B H -0.2614 0.2205 0.6723 1.000 2 i ? calc Uiso 0.04800
H45C H -0.2930 0.2780 0.5830 1.000 2 i ? calc Uiso 0.04800
C46 C -0.4972(2) 0.3879(2) 0.6164(2) 1.000 2 i ? d Uani 0.0431(5)
H46A H -0.5639 0.3530 0.6248 1.000 2 i ? calc Uiso 0.06500
H46B H -0.4542 0.4071 0.5587 1.000 2 i ? calc Uiso 0.06500
H46C H -0.5378 0.4395 0.6314 1.000 2 i ? calc Uiso 0.06500
C47 C -0.4683(2) 0.2946(2) 0.7581(1) 1.000 2 i ? d Uani 0.0435(5)
H47A H -0.5320 0.2603 0.7606 1.000 2 i ? calc Uiso 0.06500
H47B H -0.5130 0.3430 0.7772 1.000 2 i ? calc Uiso 0.06500
H47C H -0.4062 0.2567 0.7932 1.000 2 i ? calc Uiso 0.06500
C48 C 0.1397(1) 0.2042(1) 0.5413(1) 1.000 2 i ? d Uani 0.0171(3)
H48A H 0.1387 0.1579 0.5208 1.000 2 i ? calc Uiso 0.02100
H48B H 0.2247 0.2253 0.5170 1.000 2 i ? calc Uiso 0.02100
C49 C 0.2519(2) 0.1241(1) 0.6566(1) 1.000 2 i ? d Uani 0.0275(4)
H49A H 0.2313 0.0835 0.7147 1.000 2 i ? calc Uiso 0.03300
C50 C 0.3452(2) 0.0689(1) 0.6088(1) 1.000 2 i ? d Uani 0.0361(5)
H50A H 0.3005 0.0244 0.6089 1.000 2 i ? calc Uiso 0.05400
H50B H 0.4209 0.0398 0.6348 1.000 2 i ? calc Uiso 0.05400
H50C H 0.3735 0.1071 0.5522 1.000 2 i ? calc Uiso 0.05400
C51 C 0.3195(2) 0.1934(2) 0.6571(1) 1.000 2 i ? d Uani 0.0464(6)
H51A H 0.2625 0.2239 0.6926 1.000 2 i ? calc Uiso 0.07000
H51B H 0.3392 0.2358 0.6012 1.000 2 i ? calc Uiso 0.07000
H51C H 0.4003 0.1652 0.6776 1.000 2 i ? calc Uiso 0.07000
C52 C 0.0208(2) 0.1126(1) 0.6707(1) 1.000 2 i ? d Uani 0.0191(3)
H52A H -0.0520 0.1436 0.6403 1.000 2 i ? calc Uiso 0.02300
C53 C -0.0302(2) 0.1108(1) 0.7581(1) 1.000 2 i ? d Uani 0.0320(4)
H53A H -0.0548 0.1711 0.7575 1.000 2 i ? calc Uiso 0.04800
H53B H 0.0377 0.0798 0.7907 1.000 2 i ? calc Uiso 0.04800
H53C H -0.1062 0.0803 0.7823 1.000 2 i ? calc Uiso 0.04800
C54 C 0.0516(2) 0.0193(1) 0.6697(1) 1.000 2 i ? d Uani 0.0302(4)
H54A H 0.0855 0.0214 0.6133 1.000 2 i ? calc Uiso 0.04500
H54B H -0.0277 -0.0078 0.6916 1.000 2 i ? calc Uiso 0.04500
H54C H 0.1167 -0.0155 0.7036 1.000 2 i ? calc Uiso 0.04500
C55 C 0.1762(2) 0.0311(1) 0.4251(1) 1.000 2 i ? d Uani 0.0230(3)
H55A H 0.2152 0.0318 0.4683 1.000 2 i ? calc Uiso 0.02800
H55B H 0.1101 -0.0088 0.4515 1.000 2 i ? calc Uiso 0.02800
C56 C 0.2825(2) -0.0031(1) 0.3643(1) 1.000 2 i ? d Uani 0.0379(5)
H56A H 0.3226 -0.0626 0.3936 1.000 2 i ? calc Uiso 0.05700
H56B H 0.3488 0.0358 0.3390 1.000 2 i ? calc Uiso 0.05700
H56C H 0.2437 -0.0042 0.3217 1.000 2 i ? calc Uiso 0.05700
C57 C 0.3021(2) 0.4067(1) 0.2062(1) 1.000 2 i ? d Uani 0.0207(3)
H57A H 0.3002 0.4468 0.2344 1.000 2 i ? calc Uiso 0.02500
H57B H 0.3862 0.3670 0.2084 1.000 2 i ? calc Uiso 0.02500
C58 C 0.2935(2) 0.4614(1) 0.1161(1) 1.000 2 i ? d Uani 0.0310(4)
H58A H 0.3722 0.4885 0.0883 1.000 2 i ? calc Uiso 0.04600
H58B H 0.2175 0.5073 0.1135 1.000 2 i ? calc Uiso 0.04600
H58C H 0.2852 0.4231 0.0892 1.000 2 i ? calc Uiso 0.04600
1 ? -0.1715 0.2021 0.2911 ? 2 i ? d ? ?
2 ? -0.1534 0.4077 0.2737 ? 2 i ? d ? ?
3 ? -0.2124 0.4339 0.1640 ? 2 i ? d ? ?
4 ? -0.3412 0.2155 0.3772 ? 2 i ? d ? ?



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 C55 . . 1.9669(15) no
Zn1 O1 . . 2.026(1) no
Zn1 O2 . . 2.0374(10) no
Zn1 N1 . . 2.1066(12) no
Zn1 Zn2 . . 3.0738(2) no
Zn2 C57 . . 1.9704(16) no
Zn2 O2 . . 2.0108(10) no
Zn2 O1 . . 2.0335(10) no
Zn2 N5 . . 2.1215(12) no
O1 C1 . . 1.3428(16) no
O2 C28 . . 1.3474(17) no
N1 N2 . . 1.3456(17) no
N1 C7 . . 1.3574(18) no
N2 N3 . . 1.3270(16) no
N2 C2 . . 1.4358(18) no
N3 C12 . . 1.351(2) no
N4 C21 . . 1.4603(18) no
N4 C22 . . 1.4661(19) no
N4 C25 . . 1.4688(19) no
N5 N6 . . 1.3440(17) no
N5 C39 . . 1.3565(18) no
N6 N7 . . 1.3275(16) no
N6 C29 . . 1.4334(18) no
N7 C34 . . 1.3528(19) no
N8 C48 . . 1.4580(18) no
N8 C52 . . 1.4744(19) no
N8 C49 . . 1.4748(19) no
C1 C2 . . 1.4019(19) no
C1 C6 . . 1.409(2) no
C2 C3 . . 1.399(2) no
C3 C4 . . 1.381(2) no
C3 H3B . . 0.9500 no
C4 C5 . . 1.405(2) no
C4 C13 . . 1.535(2) no
C5 C6 . . 1.380(2) no
C5 H5A . . 0.9500 no
C6 C21 . . 1.5218(19) no
C7 C12 . . 1.404(2) no
C7 C8 . . 1.410(2) no
C8 C9 . . 1.368(2) no
C8 H8A . . 0.9500 no
C9 C10 . . 1.420(3) no
C9 H9A . . 0.9500 no
C10 C11 . . 1.363(3) no
C10 H10A . . 0.9500 no
C11 C12 . . 1.416(2) no
C11 H11A . . 0.9500 no
C13 C14 . . 1.535(2) no
C13 C15 . . 1.540(2) no
C13 C16 . . 1.552(2) no
C14 H14A . . 0.9800 no
C14 H14B . . 0.9800 no
C14 H14C . . 0.9800 no
C15 H15A . . 0.9800 no
C15 H15B . . 0.9800 no
C15 H15C . . 0.9800 no
C16 C17 . . 1.547(2) no
C16 H16A . . 0.9900 no
C16 H16B . . 0.9900 no
C17 C20 . . 1.520(2) no
C17 C19 . . 1.526(2) no
C17 C18 . . 1.531(2) no
C18 H18A . . 0.9800 no
C18 H18B . . 0.9800 no
C18 H18C . . 0.9800 no
C19 H19A . . 0.9800 no
C19 H19B . . 0.9800 no
C19 H19C . . 0.9800 no
C20 H20A . . 0.9800 no
C20 H20B . . 0.9800 no
C20 H20C . . 0.9800 no
C21 H21A . . 0.9900 no
C21 H21B . . 0.9900 no
C22 C23 . . 1.527(2) no
C22 C24 . . 1.531(2) no
C22 H22A . . 1.0000 no
C23 H23A . . 0.9800 no
C23 H23B . . 0.9800 no
C23 H23C . . 0.9800 no
C24 H24A . . 0.9800 no
C24 H24B . . 0.9800 no
C24 H24C . . 0.9800 no
C25 C26 . . 1.526(2) no
C25 C27 . . 1.536(2) no
C25 H25A . . 1.0000 no
C26 H26A . . 0.9800 no
C26 H26B . . 0.9800 no
C26 H26C . . 0.9800 no
C27 H27A . . 0.9800 no
C27 H27B . . 0.9800 no
C27 H27C . . 0.9800 no
C28 C29 . . 1.4012(19) no
C28 C33 . . 1.4097(19) no
C29 C30 . . 1.399(2) no
C30 C31 . . 1.388(2) no
C30 H30A . . 0.9500 no
C31 C32 . . 1.403(2) no
C31 C40 . . 1.533(2) no
C32 C33 . . 1.383(2) no
C32 H32A . . 0.9500 no
C33 C48 . . 1.518(2) no
C34 C39 . . 1.408(2) no
C34 C35 . . 1.413(2) no
C35 C36 . . 1.363(2) no
C35 H35A . . 0.9500 no
C36 C37 . . 1.419(2) no
C36 H36A . . 0.9500 no
C37 C38 . . 1.368(2) no
C37 H37A . . 0.9500 no
C38 C39 . . 1.410(2) no
C38 H38A . . 0.9500 no
C40 C41 . . 1.541(2) no
C40 C42 . . 1.543(2) no
C40 C43 . . 1.548(2) no
C41 H41A . . 0.9800 no
C41 H41B . . 0.9800 no
C41 H41C . . 0.9800 no
C42 H42A . . 0.9800 no
C42 H42B . . 0.9800 no
C42 H42C . . 0.9800 no
C43 C44 . . 1.550(2) no
C43 H43A . . 0.9900 no
C43 H43B . . 0.9900 no
C44 C47 . . 1.522(3) no
C44 C45 . . 1.528(2) no
C44 C46 . . 1.540(3) no
C45 H45A . . 0.9800 no
C45 H45B . . 0.9800 no
C45 H45C . . 0.9800 no
C46 H46A . . 0.9800 no
C46 H46B . . 0.9800 no
C46 H46C . . 0.9800 no
C47 H47A . . 0.9800 no
C47 H47B . . 0.9800 no
C47 H47C . . 0.9800 no
C48 H48A . . 0.9900 no
C48 H48B . . 0.9900 no
C49 C51 . . 1.517(3) no
C49 C50 . . 1.536(3) no
C49 H49A . . 1.0000 no
C50 H50A . . 0.9800 no
C50 H50B . . 0.9800 no
C50 H50C . . 0.9800 no
C51 H51A . . 0.9800 no
C51 H51B . . 0.9800 no
C51 H51C . . 0.9800 no
C52 C53 . . 1.525(2) no
C52 C54 . . 1.528(2) no
C52 H52A . . 1.0000 no
C53 H53A . . 0.9800 no
C53 H53B . . 0.9800 no
C53 H53C . . 0.9800 no
C54 H54A . . 0.9800 no
C54 H54B . . 0.9800 no
C54 H54C . . 0.9800 no
C55 C56 . . 1.543(2) no
C55 H55A . . 0.9900 no
C55 H55B . . 0.9900 no
C56 H56A . . 0.9800 no
C56 H56B . . 0.9800 no
C56 H56C . . 0.9800 no
C57 C58 . . 1.537(2) no
C57 H57A . . 0.9900 no
C57 H57B . . 0.9900 no
C58 H58A . . 0.9800 no
C58 H58B . . 0.9800 no
C58 H58C . . 0.9800 no
1 2 . . 3.3898(1) no
1 3 . . 3.6360(1) no
2 4 . . 3.7869(1) no
3 4 . . 4.3132(1) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C55 Zn1 O1 . . . 121.38(6) no
C55 Zn1 O2 . . . 128.65(6) no
O1 Zn1 O2 . . . 81.10(4) no
C55 Zn1 N1 . . . 127.09(6) no
O1 Zn1 N1 . . . 83.66(4) no
O2 Zn1 N1 . . . 98.66(4) no
C55 Zn1 Zn2 . . . 140.51(5) no
O1 Zn1 Zn2 . . . 40.88(3) no
O2 Zn1 Zn2 . . . 40.28(3) no
N1 Zn1 Zn2 . . . 90.02(3) no
C57 Zn2 O2 . . . 136.20(5) no
C57 Zn2 O1 . . . 120.01(5) no
O2 Zn2 O1 . . . 81.56(4) no
C57 Zn2 N5 . . . 123.29(6) no
O2 Zn2 N5 . . . 83.90(4) no
O1 Zn2 N5 . . . 100.43(4) no
C57 Zn2 Zn1 . . . 145.28(5) no
O2 Zn2 Zn1 . . . 40.92(3) no
O1 Zn2 Zn1 . . . 40.69(3) no
N5 Zn2 Zn1 . . . 91.30(3) no
C1 O1 Zn1 . . . 119.64(9) no
C1 O1 Zn2 . . . 131.80(9) no
Zn1 O1 Zn2 . . . 98.43(4) no
C28 O2 Zn2 . . . 119.98(9) no
C28 O2 Zn1 . . . 132.04(9) no
Zn2 O2 Zn1 . . . 98.80(4) no
N2 N1 C7 . . . 103.75(11) no
N2 N1 Zn1 . . . 123.07(9) no
C7 N1 Zn1 . . . 133.14(10) no
N3 N2 N1 . . . 115.70(11) no
N3 N2 C2 . . . 120.23(12) no
N1 N2 C2 . . . 124.07(11) no
N2 N3 C12 . . . 103.57(12) no
C21 N4 C22 . . . 115.74(12) no
C21 N4 C25 . . . 115.71(12) no
C22 N4 C25 . . . 116.04(11) no
N6 N5 C39 . . . 103.71(11) no
N6 N5 Zn2 . . . 122.41(9) no
C39 N5 Zn2 . . . 133.18(10) no
N7 N6 N5 . . . 116.02(11) no
N7 N6 C29 . . . 120.28(12) no
N5 N6 C29 . . . 123.66(11) no
N6 N7 C34 . . . 103.33(12) no
C48 N8 C52 . . . 113.10(12) no
C48 N8 C49 . . . 112.98(12) no
C52 N8 C49 . . . 115.12(12) no
O1 C1 C2 . . . 123.10(13) no
O1 C1 C6 . . . 119.84(12) no
C2 C1 C6 . . . 117.05(12) no
C3 C2 C1 . . . 121.98(13) no
C3 C2 N2 . . . 116.72(12) no
C1 C2 N2 . . . 121.28(12) no
C4 C3 C2 . . . 120.71(13) no
C4 C3 H3B . . . 119.60 no
C2 C3 H3B . . . 119.60 no
C3 C4 C5 . . . 117.35(13) no
C3 C4 C13 . . . 122.76(13) no
C5 C4 C13 . . . 119.80(13) no
C6 C5 C4 . . . 122.65(13) no
C6 C5 H5A . . . 118.70 no
C4 C5 H5A . . . 118.70 no
C5 C6 C1 . . . 120.21(13) no
C5 C6 C21 . . . 122.36(13) no
C1 C6 C21 . . . 117.42(12) no
N1 C7 C12 . . . 107.68(13) no
N1 C7 C8 . . . 130.36(14) no
C12 C7 C8 . . . 121.92(14) no
C9 C8 C7 . . . 115.98(15) no
C9 C8 H8A . . . 122.00 no
C7 C8 H8A . . . 122.00 no
C8 C9 C10 . . . 122.34(16) no
C8 C9 H9A . . . 118.80 no
C10 C9 H9A . . . 118.80 no
C11 C10 C9 . . . 122.25(15) no
C11 C10 H10A . . . 118.90 no
C9 C10 H10A . . . 118.90 no
C10 C11 C12 . . . 116.48(16) no
C10 C11 H11A . . . 121.80 no
C12 C11 H11A . . . 121.80 no
N3 C12 C7 . . . 109.30(13) no
N3 C12 C11 . . . 129.66(15) no
C7 C12 C11 . . . 121.01(14) no
C4 C13 C14 . . . 111.61(12) no
C4 C13 C15 . . . 107.45(12) no
C14 C13 C15 . . . 106.79(12) no
C4 C13 C16 . . . 112.61(12) no
C14 C13 C16 . . . 111.99(12) no
C15 C13 C16 . . . 105.93(12) no
C13 C14 H14A . . . 109.50 no
C13 C14 H14B . . . 109.50 no
H14A C14 H14B . . . 109.50 no
C13 C14 H14C . . . 109.50 no
H14A C14 H14C . . . 109.50 no
H14B C14 H14C . . . 109.50 no
C13 C15 H15A . . . 109.50 no
C13 C15 H15B . . . 109.50 no
H15A C15 H15B . . . 109.50 no
C13 C15 H15C . . . 109.50 no
H15A C15 H15C . . . 109.50 no
H15B C15 H15C . . . 109.50 no
C17 C16 C13 . . . 123.65(12) no
C17 C16 H16A . . . 106.40 no
C13 C16 H16A . . . 106.40 no
C17 C16 H16B . . . 106.40 no
C13 C16 H16B . . . 106.40 no
H16A C16 H16B . . . 106.50 no
C20 C17 C19 . . . 108.18(16) no
C20 C17 C18 . . . 108.72(16) no
C19 C17 C18 . . . 106.84(16) no
C20 C17 C16 . . . 112.41(13) no
C19 C17 C16 . . . 107.15(13) no
C18 C17 C16 . . . 113.27(14) no
C17 C18 H18A . . . 109.50 no
C17 C18 H18B . . . 109.50 no
H18A C18 H18B . . . 109.50 no
C17 C18 H18C . . . 109.50 no
H18A C18 H18C . . . 109.50 no
H18B C18 H18C . . . 109.50 no
C17 C19 H19A . . . 109.50 no
C17 C19 H19B . . . 109.50 no
H19A C19 H19B . . . 109.50 no
C17 C19 H19C . . . 109.50 no
H19A C19 H19C . . . 109.50 no
H19B C19 H19C . . . 109.50 no
C17 C20 H20A . . . 109.50 no
C17 C20 H20B . . . 109.50 no
H20A C20 H20B . . . 109.50 no
C17 C20 H20C . . . 109.50 no
H20A C20 H20C . . . 109.50 no
H20B C20 H20C . . . 109.50 no
N4 C21 C6 . . . 114.07(12) no
N4 C21 H21A . . . 108.70 no
C6 C21 H21A . . . 108.70 no
N4 C21 H21B . . . 108.70 no
C6 C21 H21B . . . 108.70 no
H21A C21 H21B . . . 107.60 no
N4 C22 C23 . . . 110.63(13) no
N4 C22 C24 . . . 115.98(14) no
C23 C22 C24 . . . 109.64(14) no
N4 C22 H22A . . . 106.70 no
C23 C22 H22A . . . 106.70 no
C24 C22 H22A . . . 106.70 no
C22 C23 H23A . . . 109.50 no
C22 C23 H23B . . . 109.50 no
H23A C23 H23B . . . 109.50 no
C22 C23 H23C . . . 109.50 no
H23A C23 H23C . . . 109.50 no
H23B C23 H23C . . . 109.50 no
C22 C24 H24A . . . 109.50 no
C22 C24 H24B . . . 109.50 no
H24A C24 H24B . . . 109.50 no
C22 C24 H24C . . . 109.50 no
H24A C24 H24C . . . 109.50 no
H24B C24 H24C . . . 109.50 no
N4 C25 C26 . . . 109.45(13) no
N4 C25 C27 . . . 116.79(13) no
C26 C25 C27 . . . 109.34(13) no
N4 C25 H25A . . . 106.90 no
C26 C25 H25A . . . 106.90 no
C27 C25 H25A . . . 106.90 no
C25 C26 H26A . . . 109.50 no
C25 C26 H26B . . . 109.50 no
H26A C26 H26B . . . 109.50 no
C25 C26 H26C . . . 109.50 no
H26A C26 H26C . . . 109.50 no
H26B C26 H26C . . . 109.50 no
C25 C27 H27A . . . 109.50 no
C25 C27 H27B . . . 109.50 no
H27A C27 H27B . . . 109.50 no
C25 C27 H27C . . . 109.50 no
H27A C27 H27C . . . 109.50 no
H27B C27 H27C . . . 109.50 no
O2 C28 C29 . . . 122.90(12) no
O2 C28 C33 . . . 120.11(12) no
C29 C28 C33 . . . 116.99(13) no
C30 C29 C28 . . . 122.50(13) no
C30 C29 N6 . . . 117.03(12) no
C28 C29 N6 . . . 120.40(12) no
C31 C30 C29 . . . 120.12(13) no
C31 C30 H30A . . . 119.90 no
C29 C30 H30A . . . 119.90 no
C30 C31 C32 . . . 117.41(13) no
C30 C31 C40 . . . 122.66(13) no
C32 C31 C40 . . . 119.93(13) no
C33 C32 C31 . . . 122.93(13) no
C33 C32 H32A . . . 118.50 no
C31 C32 H32A . . . 118.50 no
C32 C33 C28 . . . 119.87(13) no
C32 C33 C48 . . . 122.67(13) no
C28 C33 C48 . . . 117.44(12) no
N7 C34 C39 . . . 109.27(12) no
N7 C34 C35 . . . 129.57(14) no
C39 C34 C35 . . . 121.15(14) no
C36 C35 C34 . . . 116.40(15) no
C36 C35 H35A . . . 121.80 no
C34 C35 H35A . . . 121.80 no
C35 C36 C37 . . . 122.24(14) no
C35 C36 H36A . . . 118.90 no
C37 C36 H36A . . . 118.90 no
C38 C37 C36 . . . 122.50(15) no
C38 C37 H37A . . . 118.80 no
C36 C37 H37A . . . 118.80 no
C37 C38 C39 . . . 115.93(15) no
C37 C38 H38A . . . 122.00 no
C39 C38 H38A . . . 122.00 no
N5 C39 C34 . . . 107.66(13) no
N5 C39 C38 . . . 130.56(14) no
C34 C39 C38 . . . 121.78(13) no
C31 C40 C41 . . . 112.14(13) no
C31 C40 C42 . . . 108.25(13) no
C41 C40 C42 . . . 105.12(14) no
C31 C40 C43 . . . 111.78(13) no
C41 C40 C43 . . . 112.34(14) no
C42 C40 C43 . . . 106.76(13) no
C40 C41 H41A . . . 109.50 no
C40 C41 H41B . . . 109.50 no
H41A C41 H41B . . . 109.50 no
C40 C41 H41C . . . 109.50 no
H41A C41 H41C . . . 109.50 no
H41B C41 H41C . . . 109.50 no
C40 C42 H42A . . . 109.50 no
C40 C42 H42B . . . 109.50 no
H42A C42 H42B . . . 109.50 no
C40 C42 H42C . . . 109.50 no
H42A C42 H42C . . . 109.50 no
H42B C42 H42C . . . 109.50 no
C40 C43 C44 . . . 123.64(14) no
C40 C43 H43A . . . 106.40 no
C44 C43 H43A . . . 106.40 no
C40 C43 H43B . . . 106.40 no
C44 C43 H43B . . . 106.40 no
H43A C43 H43B . . . 106.50 no
C47 C44 C45 . . . 108.27(16) no
C47 C44 C46 . . . 108.07(16) no
C45 C44 C46 . . . 107.66(15) no
C47 C44 C43 . . . 106.31(15) no
C45 C44 C43 . . . 112.67(14) no
C46 C44 C43 . . . 113.65(16) no
C44 C45 H45A . . . 109.50 no
C44 C45 H45B . . . 109.50 no
H45A C45 H45B . . . 109.50 no
C44 C45 H45C . . . 109.50 no
H45A C45 H45C . . . 109.50 no
H45B C45 H45C . . . 109.50 no
C44 C46 H46A . . . 109.50 no
C44 C46 H46B . . . 109.50 no
H46A C46 H46B . . . 109.50 no
C44 C46 H46C . . . 109.50 no
H46A C46 H46C . . . 109.50 no
H46B C46 H46C . . . 109.50 no
C44 C47 H47A . . . 109.50 no
C44 C47 H47B . . . 109.50 no
H47A C47 H47B . . . 109.50 no
C44 C47 H47C . . . 109.50 no
H47A C47 H47C . . . 109.50 no
H47B C47 H47C . . . 109.50 no
N8 C48 C33 . . . 113.28(12) no
N8 C48 H48A . . . 108.90 no
C33 C48 H48A . . . 108.90 no
N8 C48 H48B . . . 108.90 no
C33 C48 H48B . . . 108.90 no
H48A C48 H48B . . . 107.70 no
N8 C49 C51 . . . 109.43(16) no
N8 C49 C50 . . . 116.48(14) no
C51 C49 C50 . . . 110.21(16) no
N8 C49 H49A . . . 106.70 no
C51 C49 H49A . . . 106.70 no
C50 C49 H49A . . . 106.70 no
C49 C50 H50A . . . 109.50 no
C49 C50 H50B . . . 109.50 no
H50A C50 H50B . . . 109.50 no
C49 C50 H50C . . . 109.50 no
H50A C50 H50C . . . 109.50 no
H50B C50 H50C . . . 109.50 no
C49 C51 H51A . . . 109.50 no
C49 C51 H51B . . . 109.50 no
H51A C51 H51B . . . 109.50 no
C49 C51 H51C . . . 109.50 no
H51A C51 H51C . . . 109.50 no
H51B C51 H51C . . . 109.50 no
N8 C52 C53 . . . 110.47(13) no
N8 C52 C54 . . . 115.91(13) no
C53 C52 C54 . . . 110.31(14) no
N8 C52 H52A . . . 106.50 no
C53 C52 H52A . . . 106.50 no
C54 C52 H52A . . . 106.50 no
C52 C53 H53A . . . 109.50 no
C52 C53 H53B . . . 109.50 no
H53A C53 H53B . . . 109.50 no
C52 C53 H53C . . . 109.50 no
H53A C53 H53C . . . 109.50 no
H53B C53 H53C . . . 109.50 no
C52 C54 H54A . . . 109.50 no
C52 C54 H54B . . . 109.50 no
H54A C54 H54B . . . 109.50 no
C52 C54 H54C . . . 109.50 no
H54A C54 H54C . . . 109.50 no
H54B C54 H54C . . . 109.50 no
C56 C55 Zn1 . . . 110.39(11) no
C56 C55 H55A . . . 109.60 no
Zn1 C55 H55A . . . 109.60 no
C56 C55 H55B . . . 109.60 no
Zn1 C55 H55B . . . 109.60 no
H55A C55 H55B . . . 108.10 no
C55 C56 H56A . . . 109.50 no
C55 C56 H56B . . . 109.50 no
H56A C56 H56B . . . 109.50 no
C55 C56 H56C . . . 109.50 no
H56A C56 H56C . . . 109.50 no
H56B C56 H56C . . . 109.50 no
C58 C57 Zn2 . . . 113.31(11) no
C58 C57 H57A . . . 108.90 no
Zn2 C57 H57A . . . 108.90 no
C58 C57 H57B . . . 108.90 no
Zn2 C57 H57B . . . 108.90 no
H57A C57 H57B . . . 107.70 no
C57 C58 H58A . . . 109.50 no
C57 C58 H58B . . . 109.50 no
H58A C58 H58B . . . 109.50 no
C57 C58 H58C . . . 109.50 no
H58A C58 H58C . . . 109.50 no
H58B C58 H58C . . . 109.50 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C55 Zn1 Zn2 C57 . . . . 10.67(11) no
O1 Zn1 Zn2 C57 . . . . -70.64(9) no
O2 Zn1 Zn2 C57 . . . . 105.66(9) no
N1 Zn1 Zn2 C57 . . . . -150.91(9) no
C55 Zn1 Zn2 O2 . . . . -94.99(9) no
O1 Zn1 Zn2 O2 . . . . -176.30(6) no
N1 Zn1 Zn2 O2 . . . . 103.44(5) no
C55 Zn1 Zn2 O1 . . . . 81.31(9) no
O2 Zn1 Zn2 O1 . . . . 176.30(6) no
N1 Zn1 Zn2 O1 . . . . -80.26(5) no
C55 Zn1 Zn2 N5 . . . . -174.13(8) no
O1 Zn1 Zn2 N5 . . . . 104.56(5) no
O2 Zn1 Zn2 N5 . . . . -79.14(5) no
N1 Zn1 Zn2 N5 . . . . 24.30(5) no
C55 Zn1 O1 C1 . . . . 78.15(11) no
O2 Zn1 O1 C1 . . . . -151.69(10) no
N1 Zn1 O1 C1 . . . . -51.86(10) no
Zn2 Zn1 O1 C1 . . . . -149.27(11) no
C55 Zn1 O1 Zn2 . . . . -132.58(6) no
O2 Zn1 O1 Zn2 . . . . -2.42(4) no
N1 Zn1 O1 Zn2 . . . . 97.41(5) no
C57 Zn2 O1 C1 . . . . -74.93(13) no
O2 Zn2 O1 C1 . . . . 145.88(12) no
N5 Zn2 O1 C1 . . . . 63.73(12) no
Zn1 Zn2 O1 C1 . . . . 143.43(14) no
C57 Zn2 O1 Zn1 . . . . 141.65(6) no
O2 Zn2 O1 Zn1 . . . . 2.45(4) no
N5 Zn2 O1 Zn1 . . . . -79.70(5) no
C57 Zn2 O2 C28 . . . . 81.75(12) no
O1 Zn2 O2 C28 . . . . -153.09(10) no
N5 Zn2 O2 C28 . . . . -51.56(10) no
Zn1 Zn2 O2 C28 . . . . -150.65(12) no
C57 Zn2 O2 Zn1 . . . . -127.60(7) no
O1 Zn2 O2 Zn1 . . . . -2.44(4) no
N5 Zn2 O2 Zn1 . . . . 99.09(5) no
C55 Zn1 O2 C28 . . . . -89.07(13) no
O1 Zn1 O2 C28 . . . . 147.59(12) no
N1 Zn1 O2 C28 . . . . 65.45(12) no
Zn2 Zn1 O2 C28 . . . . 145.14(13) no
C55 Zn1 O2 Zn2 . . . . 125.79(7) no
O1 Zn1 O2 Zn2 . . . . 2.45(4) no
N1 Zn1 O2 Zn2 . . . . -79.68(5) no
C55 Zn1 N1 N2 . . . . -93.27(12) no
O1 Zn1 N1 N2 . . . . 31.68(10) no
O2 Zn1 N1 N2 . . . . 111.63(11) no
Zn2 Zn1 N1 N2 . . . . 72.14(10) no
C55 Zn1 N1 C7 . . . . 83.80(15) no
O1 Zn1 N1 C7 . . . . -151.26(14) no
O2 Zn1 N1 C7 . . . . -71.30(14) no
Zn2 Zn1 N1 C7 . . . . -110.79(13) no
C7 N1 N2 N3 . . . . -0.79(16) no
Zn1 N1 N2 N3 . . . . 177.01(9) no
C7 N1 N2 C2 . . . . -179.62(12) no
Zn1 N1 N2 C2 . . . . -1.83(18) no
N1 N2 N3 C12 . . . . 0.46(16) no
C2 N2 N3 C12 . . . . 179.34(12) no
C57 Zn2 N5 N6 . . . . -114.34(11) no
O2 Zn2 N5 N6 . . . . 28.61(10) no
O1 Zn2 N5 N6 . . . . 108.84(10) no
Zn1 Zn2 N5 N6 . . . . 68.92(10) no
C57 Zn2 N5 C39 . . . . 76.91(15) no
O2 Zn2 N5 C39 . . . . -140.13(14) no
O1 Zn2 N5 C39 . . . . -59.90(14) no
Zn1 Zn2 N5 C39 . . . . -99.82(13) no
C39 N5 N6 N7 . . . . -0.86(16) no
Zn2 N5 N6 N7 . . . . -172.43(9) no
C39 N5 N6 C29 . . . . 177.10(12) no
Zn2 N5 N6 C29 . . . . 5.53(18) no
N5 N6 N7 C34 . . . . 0.51(16) no
C29 N6 N7 C34 . . . . -177.52(12) no
Zn1 O1 C1 C2 . . . . 44.81(17) no
Zn2 O1 C1 C2 . . . . -92.50(16) no
Zn1 O1 C1 C6 . . . . -133.86(11) no
Zn2 O1 C1 C6 . . . . 88.83(15) no
O1 C1 C2 C3 . . . . -179.72(13) no
C6 C1 C2 C3 . . . . -1.0(2) no
O1 C1 C2 N2 . . . . 2.1(2) no
C6 C1 C2 N2 . . . . -179.18(12) no
N3 N2 C2 C3 . . . . -21.95(19) no
N1 N2 C2 C3 . . . . 156.84(13) no
N3 N2 C2 C1 . . . . 156.31(13) no
N1 N2 C2 C1 . . . . -24.9(2) no
C1 C2 C3 C4 . . . . -1.1(2) no
N2 C2 C3 C4 . . . . 177.14(13) no
C2 C3 C4 C5 . . . . 2.0(2) no
C2 C3 C4 C13 . . . . 178.69(13) no
C3 C4 C5 C6 . . . . -0.7(2) no
C13 C4 C5 C6 . . . . -177.58(13) no
C4 C5 C6 C1 . . . . -1.4(2) no
C4 C5 C6 C21 . . . . 177.23(13) no
O1 C1 C6 C5 . . . . -179.04(13) no
C2 C1 C6 C5 . . . . 2.2(2) no
O1 C1 C6 C21 . . . . 2.28(19) no
C2 C1 C6 C21 . . . . -176.47(13) no
N2 N1 C7 C12 . . . . 0.76(15) no
Zn1 N1 C7 C12 . . . . -176.71(10) no
N2 N1 C7 C8 . . . . -177.16(15) no
Zn1 N1 C7 C8 . . . . 5.4(2) no
N1 C7 C8 C9 . . . . 177.41(16) no
C12 C7 C8 C9 . . . . -0.3(2) no
C7 C8 C9 C10 . . . . 0.7(3) no
C8 C9 C10 C11 . . . . -0.1(3) no
C9 C10 C11 C12 . . . . -0.9(3) no
N2 N3 C12 C7 . . . . 0.07(16) no
N2 N3 C12 C11 . . . . 178.29(16) no
N1 C7 C12 N3 . . . . -0.54(17) no
C8 C7 C12 N3 . . . . 177.59(14) no
N1 C7 C12 C11 . . . . -178.94(14) no
C8 C7 C12 C11 . . . . -0.8(2) no
C10 C11 C12 N3 . . . . -176.67(17) no
C10 C11 C12 C7 . . . . 1.4(3) no
C3 C4 C13 C14 . . . . -2.4(2) no
C5 C4 C13 C14 . . . . 174.29(13) no
C3 C4 C13 C15 . . . . -119.12(15) no
C5 C4 C13 C15 . . . . 57.53(17) no
C3 C4 C13 C16 . . . . 124.61(15) no
C5 C4 C13 C16 . . . . -58.74(17) no
C4 C13 C16 C17 . . . . -67.72(18) no
C14 C13 C16 C17 . . . . 59.05(18) no
C15 C13 C16 C17 . . . . 175.11(13) no
C13 C16 C17 C20 . . . . 52.6(2) no
C13 C16 C17 C19 . . . . 171.36(15) no
C13 C16 C17 C18 . . . . -71.1(2) no
C22 N4 C21 C6 . . . . -102.08(15) no
C25 N4 C21 C6 . . . . 117.29(14) no
C5 C6 C21 N4 . . . . -8.3(2) no
C1 C6 C21 N4 . . . . 170.36(12) no
C21 N4 C22 C23 . . . . 62.89(17) no
C25 N4 C22 C23 . . . . -156.62(14) no
C21 N4 C22 C24 . . . . -62.77(18) no
C25 N4 C22 C24 . . . . 77.72(17) no
C21 N4 C25 C26 . . . . -69.41(16) no
C22 N4 C25 C26 . . . . 150.09(13) no
C21 N4 C25 C27 . . . . 55.47(17) no
C22 N4 C25 C27 . . . . -85.03(17) no
Zn2 O2 C28 C29 . . . . 42.88(17) no
Zn1 O2 C28 C29 . . . . -96.41(15) no
Zn2 O2 C28 C33 . . . . -136.43(11) no
Zn1 O2 C28 C33 . . . . 84.28(16) no
O2 C28 C29 C30 . . . . -174.96(13) no
C33 C28 C29 C30 . . . . 4.4(2) no
O2 C28 C29 N6 . . . . 7.9(2) no
C33 C28 C29 N6 . . . . -172.75(13) no
N7 N6 C29 C30 . . . . -32.90(19) no
N5 N6 C29 C30 . . . . 149.23(13) no
N7 N6 C29 C28 . . . . 144.37(14) no
N5 N6 C29 C28 . . . . -33.5(2) no
C28 C29 C30 C31 . . . . -1.4(2) no
N6 C29 C30 C31 . . . . 175.81(13) no
C29 C30 C31 C32 . . . . -1.4(2) no
C29 C30 C31 C40 . . . . 178.27(14) no
C30 C31 C32 C33 . . . . 1.2(2) no
C40 C31 C32 C33 . . . . -178.53(14) no
C31 C32 C33 C28 . . . . 1.9(2) no
C31 C32 C33 C48 . . . . -179.73(14) no
O2 C28 C33 C32 . . . . 174.83(13) no
C29 C28 C33 C32 . . . . -4.5(2) no
O2 C28 C33 C48 . . . . -3.6(2) no
C29 C28 C33 C48 . . . . 177.00(13) no
N6 N7 C34 C39 . . . . 0.05(16) no
N6 N7 C34 C35 . . . . 178.73(15) no
N7 C34 C35 C36 . . . . -178.31(15) no
C39 C34 C35 C36 . . . . 0.2(2) no
C34 C35 C36 C37 . . . . -0.3(2) no
C35 C36 C37 C38 . . . . 0.1(3) no
C36 C37 C38 C39 . . . . 0.2(2) no
N6 N5 C39 C34 . . . . 0.81(15) no
Zn2 N5 C39 C34 . . . . 171.04(10) no
N6 N5 C39 C38 . . . . -178.57(15) no
Zn2 N5 C39 C38 . . . . -8.3(2) no
N7 C34 C39 N5 . . . . -0.57(17) no
C35 C34 C39 N5 . . . . -179.37(13) no
N7 C34 C39 C38 . . . . 178.88(13) no
C35 C34 C39 C38 . . . . 0.1(2) no
C37 C38 C39 N5 . . . . 179.01(15) no
C37 C38 C39 C34 . . . . -0.3(2) no
C30 C31 C40 C41 . . . . -11.2(2) no
C32 C31 C40 C41 . . . . 168.52(15) no
C30 C31 C40 C42 . . . . -126.71(16) no
C32 C31 C40 C42 . . . . 53.00(19) no
C30 C31 C40 C43 . . . . 115.99(16) no
C32 C31 C40 C43 . . . . -64.30(18) no
C31 C40 C43 C44 . . . . -54.9(2) no
C41 C40 C43 C44 . . . . 72.2(2) no
C42 C40 C43 C44 . . . . -173.11(15) no
C40 C43 C44 C47 . . . . -170.58(16) no
C40 C43 C44 C45 . . . . 71.0(2) no
C40 C43 C44 C46 . . . . -51.8(2) no
C52 N8 C48 C33 . . . . 73.49(16) no
C49 N8 C48 C33 . . . . -153.49(13) no
C32 C33 C48 N8 . . . . 19.6(2) no
C28 C33 C48 N8 . . . . -162.01(13) no
C48 N8 C49 C51 . . . . 83.61(17) no
C52 N8 C49 C51 . . . . -144.35(15) no
C48 N8 C49 C50 . . . . -42.19(19) no
C52 N8 C49 C50 . . . . 89.85(17) no
C48 N8 C52 C53 . . . . -153.32(13) no
C49 N8 C52 C53 . . . . 74.70(17) no
C48 N8 C52 C54 . . . . 80.29(16) no
C49 N8 C52 C54 . . . . -51.69(18) no
O1 Zn1 C55 C56 . . . . -10.94(15) no
O2 Zn1 C55 C56 . . . . -115.75(12) no
N1 Zn1 C55 C56 . . . . 96.45(14) no
Zn2 Zn1 C55 C56 . . . . -60.20(16) no
O2 Zn2 C57 C58 . . . . -169.67(9) no
O1 Zn2 C57 C58 . . . . 79.39(12) no
N5 Zn2 C57 C58 . . . . -49.61(14) no
Zn1 Zn2 C57 C58 . . . . 124.65(10) no
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_pap29_0m
_database_code_depnum_ccdc_archive 'CCDC 1024194'
_audit_update_record             
;
2014-09-14 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H88 N10 O2 Zn'
_chemical_formula_weight         1094.81

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.4319(2)
_cell_length_b                   15.4687(2)
_cell_length_c                   17.8328(3)
_cell_angle_alpha                68.3750(10)
_cell_angle_beta                 88.3680(10)
_cell_angle_gamma                76.6330(10)
_cell_volume                     3095.50(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.27

_exptl_crystal_description       columnar
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8558
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 8.3333
_diffrn_reflns_number            56113
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.29
_reflns_number_total             15357
_reflns_number_gt                11679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0753P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15357
_refine_ls_number_parameters     745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1292
_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
Zn Zn 0.770368(17) 0.810035(15) 0.998376(12) 0.01224(7) Uani 1 1 d . . .
O1 O 0.75508(10) 0.75651(9) 1.11513(7) 0.0147(3) Uani 1 1 d . . .
O2 O 0.76750(10) 0.89470(9) 0.88532(7) 0.0164(3) Uani 1 1 d . . .
N1 N 0.59414(13) 0.86906(11) 0.99237(9) 0.0134(3) Uani 1 1 d . . .
N2 N 0.52679(12) 0.82125(11) 1.04326(9) 0.0132(3) Uani 1 1 d . . .
N3 N 0.41912(13) 0.85290(11) 1.02108(9) 0.0166(3) Uani 1 1 d . . .
N4 N 0.81136(13) 0.58964(11) 1.35671(9) 0.0165(3) Uani 1 1 d . . .
N5 N 0.92208(12) 0.85378(11) 1.00833(9) 0.0123(3) Uani 1 1 d . . .
N6 N 0.98520(12) 0.88447(10) 0.94569(9) 0.0112(3) Uani 1 1 d . . .
N7 N 1.07728(12) 0.90527(11) 0.96309(9) 0.0130(3) Uani 1 1 d . . .
N8 N 0.71672(14) 0.90685(13) 0.65013(10) 0.0219(4) Uani 1 1 d . . .
N9 N 0.81434(13) 0.67938(11) 0.98161(10) 0.0173(3) Uani 1 1 d . . .
N10 N 0.88243(16) 0.42245(12) 0.94135(11) 0.0266(4) Uani 1 1 d . . .
C1 C 0.67447(15) 0.71820(13) 1.15086(11) 0.0125(4) Uani 1 1 d . . .
C2 C 0.56364(15) 0.74334(13) 1.11847(10) 0.0124(4) Uani 1 1 d . . .
C3 C 0.48317(15) 0.69705(13) 1.15919(11) 0.0142(4) Uani 1 1 d . . .
H3B H 0.4107 0.7157 1.1342 0.017 Uiso 1 1 calc R . .
C4 C 0.50580(16) 0.62482(13) 1.23485(11) 0.0150(4) Uani 1 1 d . . .
C5 C 0.61455(15) 0.60021(13) 1.26828(11) 0.0154(4) Uani 1 1 d . . .
H5A H 0.6331 0.5508 1.3202 0.019 Uiso 1 1 calc R . .
C6 C 0.69575(15) 0.64445(13) 1.22929(11) 0.0144(4) Uani 1 1 d . . .
C7 C 0.52287(15) 0.93903(13) 0.93237(11) 0.0126(4) Uani 1 1 d . . .
C8 C 0.54200(16) 1.01450(13) 0.86333(11) 0.0161(4) Uani 1 1 d . . .
H8A H 0.6143 1.0242 0.8516 0.019 Uiso 1 1 calc R . .
C9 C 0.45064(16) 1.07304(13) 0.81399(11) 0.0173(4) Uani 1 1 d . . .
H9A H 0.4604 1.1244 0.7667 0.021 Uiso 1 1 calc R . .
C10 C 0.34242(16) 1.05992(14) 0.83085(12) 0.0193(4) Uani 1 1 d . . .
H10A H 0.2821 1.1021 0.7942 0.023 Uiso 1 1 calc R . .
C11 C 0.32210(16) 0.98844(14) 0.89827(12) 0.0189(4) Uani 1 1 d . . .
H11A H 0.2493 0.9799 0.9096 0.023 Uiso 1 1 calc R . .
C12 C 0.41488(16) 0.92796(13) 0.95027(11) 0.0151(4) Uani 1 1 d . . .
C13 C 0.41838(16) 0.57368(14) 1.28124(12) 0.0184(4) Uani 1 1 d . . .
C14 C 0.30711(18) 0.60895(17) 1.23276(13) 0.0275(5) Uani 1 1 d . . .
H14A H 0.3155 0.5932 1.1842 0.041 Uiso 1 1 calc R . .
H14B H 0.2819 0.6785 1.2171 0.041 Uiso 1 1 calc R . .
H14C H 0.2525 0.5778 1.2659 0.041 Uiso 1 1 calc R . .
C15 C 0.4604(2) 0.46636(16) 1.29722(14) 0.0310(5) Uani 1 1 d . . .
H15A H 0.4701 0.4574 1.2456 0.047 Uiso 1 1 calc R . .
H15B H 0.4064 0.4317 1.3273 0.047 Uiso 1 1 calc R . .
H15C H 0.5315 0.4416 1.3289 0.047 Uiso 1 1 calc R . .
C16 C 0.40688(17) 0.57952(15) 1.36682(12) 0.0216(4) Uani 1 1 d . . .
H16A H 0.3655 0.5315 1.3977 0.026 Uiso 1 1 calc R . .
H16B H 0.4826 0.5569 1.3931 0.026 Uiso 1 1 calc R . .
C17 C 0.35340(17) 0.67205(15) 1.38095(12) 0.0226(4) Uani 1 1 d . . .
C18 C 0.22617(18) 0.69462(18) 1.37330(14) 0.0329(6) Uani 1 1 d . . .
H18A H 0.1955 0.7498 1.3885 0.049 Uiso 1 1 calc R . .
H18B H 0.2006 0.6390 1.4092 0.049 Uiso 1 1 calc R . .
H18C H 0.2013 0.7095 1.3173 0.049 Uiso 1 1 calc R . .
C19 C 0.3857(2) 0.65399(18) 1.46930(13) 0.0331(6) Uani 1 1 d . . .
H19A H 0.3490 0.7097 1.4821 0.050 Uiso 1 1 calc R . .
H19B H 0.4662 0.6436 1.4763 0.050 Uiso 1 1 calc R . .
H19C H 0.3626 0.5972 1.5056 0.050 Uiso 1 1 calc R . .
C20 C 0.3949(2) 0.75859(15) 1.32530(13) 0.0282(5) Uani 1 1 d . . .
H20A H 0.3618 0.8146 1.3387 0.042 Uiso 1 1 calc R . .
H20B H 0.3738 0.7718 1.2689 0.042 Uiso 1 1 calc R . .
H20C H 0.4758 0.7446 1.3327 0.042 Uiso 1 1 calc R . .
C21 C 0.81182(16) 0.61506(15) 1.26906(11) 0.0188(4) Uani 1 1 d . . .
H21A H 0.8552 0.5595 1.2575 0.023 Uiso 1 1 calc R . .
H21B H 0.8488 0.6685 1.2453 0.023 Uiso 1 1 calc R . .
C22 C 0.75847(17) 0.67161(14) 1.37918(12) 0.0195(4) Uani 1 1 d . . .
H22A H 0.6919 0.7075 1.3409 0.023 Uiso 1 1 calc R . .
C23 C 0.8274(2) 0.74416(16) 1.37260(13) 0.0293(5) Uani 1 1 d . . .
H23A H 0.8548 0.7660 1.3183 0.044 Uiso 1 1 calc R . .
H23B H 0.8903 0.7138 1.4128 0.044 Uiso 1 1 calc R . .
H23C H 0.7812 0.7990 1.3824 0.044 Uiso 1 1 calc R . .
C24 C 0.71516(19) 0.63636(16) 1.46386(13) 0.0266(5) Uani 1 1 d . . .
H24A H 0.6730 0.5887 1.4678 0.040 Uiso 1 1 calc R . .
H24B H 0.6670 0.6906 1.4735 0.040 Uiso 1 1 calc R . .
H24C H 0.7778 0.6073 1.5043 0.040 Uiso 1 1 calc R . .
C25 C 0.91956(16) 0.53302(14) 1.39968(12) 0.0205(4) Uani 1 1 d . . .
H25A H 0.9205 0.5410 1.4528 0.025 Uiso 1 1 calc R . .
C26 C 0.92835(19) 0.42700(15) 1.41786(13) 0.0274(5) Uani 1 1 d . . .
H26A H 0.8652 0.4078 1.4481 0.041 Uiso 1 1 calc R . .
H26B H 0.9974 0.3888 1.4501 0.041 Uiso 1 1 calc R . .
H26C H 0.9280 0.4163 1.3670 0.041 Uiso 1 1 calc R . .
C27 C 1.02186(18) 0.56221(18) 1.35713(14) 0.0334(6) Uani 1 1 d . . .
H27A H 1.0137 0.6310 1.3428 0.050 Uiso 1 1 calc R . .
H27B H 1.0290 0.5476 1.3080 0.050 Uiso 1 1 calc R . .
H27C H 1.0882 0.5267 1.3934 0.050 Uiso 1 1 calc R . .
C28 C 0.85103(15) 0.90155(13) 0.83867(10) 0.0122(4) Uani 1 1 d . . .
C29 C 0.95927(15) 0.89548(13) 0.86440(10) 0.0117(4) Uani 1 1 d . . .
C30 C 1.04475(16) 0.90624(14) 0.81137(11) 0.0177(4) Uani 1 1 d . . .
H30A H 1.1167 0.9020 0.8312 0.021 Uiso 1 1 calc R . .
C31 C 1.02638(17) 0.92277(16) 0.73122(12) 0.0221(4) Uani 1 1 d . A .
C32 C 0.91919(16) 0.92804(14) 0.70469(11) 0.0185(4) Uani 1 1 d . . .
H32A H 0.9048 0.9396 0.6494 0.022 Uiso 1 1 calc R . .
C33 C 0.83395(15) 0.91712(13) 0.75581(11) 0.0148(4) Uani 1 1 d . . .
C34 C 0.97832(15) 0.85635(12) 1.07154(11) 0.0120(4) Uani 1 1 d . . .
C35 C 0.95148(15) 0.83544(13) 1.15280(11) 0.0146(4) Uani 1 1 d . . .
H35A H 0.8867 0.8141 1.1724 0.018 Uiso 1 1 calc R . .
C36 C 1.02473(16) 0.84792(13) 1.20173(11) 0.0162(4) Uani 1 1 d . . .
H36A H 1.0093 0.8356 1.2567 0.019 Uiso 1 1 calc R . .
C37 C 1.12277(16) 0.87847(13) 1.17365(11) 0.0164(4) Uani 1 1 d . . .
H37A H 1.1708 0.8855 1.2104 0.020 Uiso 1 1 calc R . .
C38 C 1.15007(15) 0.89805(13) 1.09533(11) 0.0144(4) Uani 1 1 d . . .
H38A H 1.2161 0.9178 1.0767 0.017 Uiso 1 1 calc R . .
C39 C 1.07458(15) 0.88726(12) 1.04349(11) 0.0120(4) Uani 1 1 d . . .
C40 C 1.12135(19) 0.9325(2) 0.67367(13) 0.0376(6) Uani 1 1 d . . .
C41 C 1.2104(5) 0.9701(5) 0.7045(3) 0.0347(13) Uani 0.50 1 d P A 1
H41A H 1.2522 0.9193 0.7505 0.052 Uiso 0.50 1 d PR A 1
H41B H 1.2593 0.9913 0.6626 0.052 Uiso 0.50 1 d PR A 1
H41C H 1.1743 1.0225 0.7199 0.052 Uiso 0.50 1 d PR A 1
C41' C 1.1687(4) 1.0068(4) 0.6702(3) 0.0239(11) Uani 0.50 1 d P A 2
H41D H 1.2245 0.9832 0.7137 0.036 Uiso 0.50 1 d PR A 2
H41E H 1.2020 1.0294 0.6196 0.036 Uiso 0.50 1 d PR A 2
H41F H 1.1132 1.0584 0.6756 0.036 Uiso 0.50 1 d PR A 2
C42 C 1.0899(3) 0.9337(3) 0.5905(2) 0.0209(9) Uani 0.50 1 d P A 1
H42A H 1.1052 0.8692 0.5924 0.031 Uiso 0.50 1 d PR A 1
H42B H 1.0124 0.9628 0.5769 0.031 Uiso 0.50 1 d PR A 1
H42C H 1.1324 0.9695 0.5502 0.031 Uiso 0.50 1 d PR A 1
C42' C 1.0674(4) 1.0401(4) 0.5952(3) 0.0371(12) Uani 0.50 1 d P A 2
H42D H 0.9978 1.0710 0.6091 0.056 Uiso 0.50 1 d PR A 2
H42E H 1.1181 1.0808 0.5856 0.056 Uiso 0.50 1 d PR A 2
H42F H 1.0563 1.0282 0.5472 0.056 Uiso 0.50 1 d PR A 2
C43 C 1.2242(3) 0.8305(3) 0.7128(2) 0.0165(8) Uani 0.50 1 d P A 1
H43A H 1.2394 0.8194 0.7685 0.020 Uiso 0.50 1 d PR A 1
H43B H 1.2899 0.8420 0.6852 0.020 Uiso 0.50 1 d PR A 1
C43' C 1.1511(4) 0.8657(4) 0.6402(3) 0.0319(11) Uani 0.50 1 d P A 2
H43C H 1.2063 0.8835 0.6026 0.038 Uiso 0.50 1 d PR A 2
H43D H 1.0873 0.8679 0.6097 0.038 Uiso 0.50 1 d PR A 2
C44 C 1.2051(3) 0.7411(2) 0.7095(2) 0.0621(10) Uani 1 1 d . . .
C45 C 1.3098(4) 0.6586(3) 0.7818(3) 0.0385(10) Uani 0.60 1 d P A 1
H45A H 1.2947 0.5962 0.8001 0.058 Uiso 0.60 1 d PR A 1
H45B H 1.3805 0.6563 0.7585 0.058 Uiso 0.60 1 d PR A 1
H45C H 1.3110 0.6784 0.8268 0.058 Uiso 0.60 1 d PR A 1
C45' C 1.2723(5) 0.7382(4) 0.7628(4) 0.0308(13) Uani 0.40 1 d P A 2
H45D H 1.2994 0.6729 0.7985 0.046 Uiso 0.40 1 d PR A 2
H45E H 1.3333 0.7637 0.7374 0.046 Uiso 0.40 1 d PR A 2
H45F H 1.2355 0.7752 0.7931 0.046 Uiso 0.40 1 d PR A 2
C46 C 1.0992(2) 0.70999(18) 0.74054(16) 0.0387(6) Uani 1 1 d . A .
H46A H 1.1182 0.6448 0.7781 0.058 Uiso 1 1 d R . .
H46B H 1.0597 0.7504 0.7672 0.058 Uiso 1 1 d R . .
H46C H 1.0533 0.7147 0.6961 0.058 Uiso 1 1 d R . .
C47 C 1.2423(2) 0.71051(19) 0.63943(16) 0.0397(6) Uani 1 1 d . A .
H47A H 1.2763 0.6432 0.6599 0.060 Uiso 1 1 d R . .
H47B H 1.1795 0.7234 0.6036 0.060 Uiso 1 1 d R . .
H47C H 1.2949 0.7454 0.6106 0.060 Uiso 1 1 d R . .
C48 C 0.71889(16) 0.92107(16) 0.72660(12) 0.0212(4) Uani 1 1 d . . .
H48A H 0.6890 0.8712 0.7683 0.025 Uiso 1 1 calc R . .
H48B H 0.6698 0.9840 0.7200 0.025 Uiso 1 1 calc R . .
C49 C 0.7620(2) 0.80736(19) 0.65837(17) 0.0426(7) Uani 1 1 d . . .
H49A H 0.8254 0.7814 0.7000 0.051 Uiso 1 1 calc R . .
C50 C 0.8112(3) 0.8027(3) 0.5798(2) 0.0692(11) Uani 1 1 d . . .
H50A H 0.8677 0.8400 0.5652 0.104 Uiso 1 1 calc R . .
H50B H 0.7523 0.8293 0.5365 0.104 Uiso 1 1 calc R . .
H50C H 0.8449 0.7359 0.5875 0.104 Uiso 1 1 calc R . .
C51 C 0.6847(3) 0.7405(2) 0.6873(2) 0.0741(11) Uani 1 1 d . . .
H51A H 0.6559 0.7421 0.7386 0.111 Uiso 1 1 calc R . .
H51B H 0.7253 0.6751 0.6951 0.111 Uiso 1 1 calc R . .
H51C H 0.6230 0.7609 0.6468 0.111 Uiso 1 1 calc R . .
C52 C 0.61349(18) 0.95711(17) 0.59895(13) 0.0278(5) Uani 1 1 d . . .
H52A H 0.6119 0.9258 0.5590 0.033 Uiso 1 1 calc R . .
C53 C 0.5062(2) 0.9530(3) 0.64245(16) 0.0512(8) Uani 1 1 d . . .
H53A H 0.5093 0.8869 0.6788 0.077 Uiso 1 1 calc R . .
H53B H 0.4434 0.9752 0.6026 0.077 Uiso 1 1 calc R . .
H53C H 0.4969 0.9942 0.6739 0.077 Uiso 1 1 calc R . .
C54 C 0.6176(3) 1.06023(19) 0.55068(16) 0.0481(7) Uani 1 1 d . . .
H54A H 0.6840 1.0613 0.5197 0.072 Uiso 1 1 calc R . .
H54B H 0.6199 1.0935 0.5877 0.072 Uiso 1 1 calc R . .
H54C H 0.5515 1.0924 0.5135 0.072 Uiso 1 1 calc R . .
C55 C 0.80040(17) 0.59706(14) 1.03798(12) 0.0203(4) Uani 1 1 d . . .
H55A H 0.7740 0.5985 1.0881 0.024 Uiso 1 1 calc R . .
C56 C 0.82196(18) 0.51097(14) 1.02759(12) 0.0228(5) Uani 1 1 d . . .
H56A H 0.8095 0.4555 1.0696 0.027 Uiso 1 1 calc R . .
C57 C 0.86243(16) 0.50507(14) 0.95468(12) 0.0195(4) Uani 1 1 d . . .
C58 C 0.88021(18) 0.59066(15) 0.89694(12) 0.0224(4) Uani 1 1 d . . .
H58A H 0.9100 0.5913 0.8472 0.027 Uiso 1 1 calc R . .
C59 C 0.85455(18) 0.67293(15) 0.91255(12) 0.0227(5) Uani 1 1 d . . .
H59A H 0.8659 0.7297 0.8717 0.027 Uiso 1 1 calc R . .
C60 C 0.9334(2) 0.41585(16) 0.86851(14) 0.0305(5) Uani 1 1 d . . .
H60A H 0.8886 0.4644 0.8208 0.046 Uiso 1 1 calc R . .
H60B H 0.9378 0.3521 0.8678 0.046 Uiso 1 1 calc R . .
H60C H 1.0081 0.4266 0.8678 0.046 Uiso 1 1 calc R . .
C61 C 0.8563(2) 0.33676(15) 1.00077(15) 0.0340(6) Uani 1 1 d . . .
H61A H 0.7808 0.3530 1.0173 0.051 Uiso 1 1 calc R . .
H61B H 0.9088 0.3115 1.0481 0.051 Uiso 1 1 calc R . .
H61C H 0.8618 0.2883 0.9768 0.051 Uiso 1 1 calc R . .
C1S C 1.5175(2) 0.5361(2) 0.96319(18) 0.0490(7) Uani 1 1 d . . .
C2S C 1.5024(3) 0.6353(2) 0.9667(2) 0.0579(8) Uani 1 1 d . . .
C3S C 1.5405(3) 0.7069(3) 0.8925(2) 0.0608(9) 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
Zn O2 1.9538(13) . ?
Zn O1 1.9586(12) . ?
Zn N9 2.0972(16) . ?
Zn N1 2.1590(15) . ?
Zn N5 2.1782(16) . ?
O1 C1 1.312(2) . ?
O2 C28 1.311(2) . ?
N1 N2 1.349(2) . ?
N1 C7 1.363(2) . ?
N2 N3 1.331(2) . ?
N2 C2 1.432(2) . ?
N3 C12 1.357(2) . ?
N4 C21 1.465(2) . ?
N4 C25 1.478(2) . ?
N4 C22 1.475(3) . ?
N5 N6 1.349(2) . ?
N5 C34 1.361(2) . ?
N6 N7 1.332(2) . ?
N6 C29 1.433(2) . ?
N7 C39 1.357(2) . ?
N8 C48 1.461(2) . ?
N8 C49 1.464(3) . ?
N8 C52 1.472(3) . ?
N9 C59 1.345(2) . ?
N9 C55 1.346(2) . ?
N10 C57 1.351(3) . ?
N10 C60 1.456(3) . ?
N10 C61 1.459(3) . ?
C1 C2 1.420(3) . ?
C1 C6 1.426(2) . ?
C2 C3 1.395(3) . ?
C3 C4 1.383(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.403(3) . ?
C4 C13 1.535(3) . ?
C5 C6 1.378(3) . ?
C5 H5A 0.9500 . ?
C6 C21 1.520(3) . ?
C7 C12 1.405(3) . ?
C7 C8 1.410(3) . ?
C8 C9 1.371(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.414(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.365(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.410(3) . ?
C11 H11A 0.9500 . ?
C13 C14 1.526(3) . ?
C13 C15 1.539(3) . ?
C13 C16 1.562(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.540(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.534(3) . ?
C17 C18 1.538(3) . ?
C17 C19 1.543(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.533(3) . ?
C22 C24 1.533(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(3) . ?
C25 C27 1.535(3) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.405(3) . ?
C28 C33 1.421(2) . ?
C29 C30 1.400(3) . ?
C30 C31 1.372(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.401(3) . ?
C31 C40 1.539(3) . ?
C32 C33 1.377(3) . ?
C32 H32A 0.9500 . ?
C33 C48 1.517(3) . ?
C34 C39 1.402(3) . ?
C34 C35 1.412(2) . ?
C35 C36 1.370(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.420(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.366(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.414(3) . ?
C38 H38A 0.9500 . ?
C40 C43' 1.352(5) . ?
C40 C41' 1.389(6) . ?
C40 C42 1.537(4) . ?
C40 C41 1.560(6) . ?
C40 C43 1.709(5) . ?
C40 C42' 1.732(5) . ?
C41 H41A 0.9599 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.9601 . ?
C41 H41D 0.3758 . ?
C41' C42' 1.711(7) . ?
C41' H41B 1.1111 . ?
C41' H41C 1.0097 . ?
C41' H41D 0.9601 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9601 . ?
C42 H43D 0.9549 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C43 C44 1.478(5) . ?
C43 H43A 0.9602 . ?
C43 H43B 0.9599 . ?
C43' C44 1.840(6) . ?
C43' H42A 1.0161 . ?
C43' H43C 0.9601 . ?
C43' H43D 0.9600 . ?
C44 C45' 1.265(6) . ?
C44 C47 1.516(3) . ?
C44 C46 1.525(4) . ?
C44 C45 1.762(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9602 . ?
C45 H45D 0.4321 . ?
C45' H43A 1.2688 . ?
C45' H45C 1.1988 . ?
C45' H45D 0.9600 . ?
C45' H45E 0.9600 . ?
C45' H45F 0.9601 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9599 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C51 1.516(4) . ?
C49 C50 1.531(4) . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.520(4) . ?
C52 C53 1.526(3) . ?
C52 H52A 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.376(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.407(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.407(3) . ?
C58 C59 1.366(3) . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C1S C2S 1.527(4) . ?
C1S C1S 1.506(6) 2_867 ?
C2S C3S 1.526(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn O1 165.03(5) . . ?
O2 Zn N9 97.79(6) . . ?
O1 Zn N9 96.91(6) . . ?
O2 Zn N1 87.08(5) . . ?
O1 Zn N1 84.29(5) . . ?
N9 Zn N1 114.47(6) . . ?
O2 Zn N5 83.24(6) . . ?
O1 Zn N5 94.90(5) . . ?
N9 Zn N5 107.92(6) . . ?
N1 Zn N5 137.40(6) . . ?
C1 O1 Zn 126.09(11) . . ?
C28 O2 Zn 127.34(11) . . ?
N2 N1 C7 103.57(14) . . ?
N2 N1 Zn 121.92(11) . . ?
C7 N1 Zn 132.16(12) . . ?
N3 N2 N1 115.75(14) . . ?
N3 N2 C2 119.81(15) . . ?
N1 N2 C2 124.40(15) . . ?
N2 N3 C12 103.61(15) . . ?
C21 N4 C25 113.34(15) . . ?
C21 N4 C22 112.67(15) . . ?
C25 N4 C22 115.29(16) . . ?
N6 N5 C34 103.35(15) . . ?
N6 N5 Zn 123.67(11) . . ?
C34 N5 Zn 132.96(12) . . ?
N7 N6 N5 115.75(14) . . ?
N7 N6 C29 119.69(15) . . ?
N5 N6 C29 124.56(15) . . ?
N6 N7 C39 103.60(14) . . ?
C48 N8 C49 113.22(18) . . ?
C48 N8 C52 114.81(16) . . ?
C49 N8 C52 116.31(18) . . ?
C59 N9 C55 115.51(17) . . ?
C59 N9 Zn 122.17(13) . . ?
C55 N9 Zn 122.27(13) . . ?
C57 N10 C60 120.93(18) . . ?
C57 N10 C61 120.74(18) . . ?
C60 N10 C61 118.30(18) . . ?
O1 C1 C2 125.82(16) . . ?
O1 C1 C6 119.52(16) . . ?
C2 C1 C6 114.67(16) . . ?
C3 C2 C1 122.46(16) . . ?
C3 C2 N2 116.02(16) . . ?
C1 C2 N2 121.47(16) . . ?
C4 C3 C2 121.99(17) . . ?
C4 C3 H3B 119.0 . . ?
C2 C3 H3B 119.0 . . ?
C3 C4 C5 116.23(17) . . ?
C3 C4 C13 122.95(17) . . ?
C5 C4 C13 120.82(16) . . ?
C6 C5 C4 123.00(17) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C5 C6 C1 121.63(17) . . ?
C5 C6 C21 120.46(16) . . ?
C1 C6 C21 117.91(16) . . ?
N1 C7 C12 107.91(16) . . ?
N1 C7 C8 131.08(17) . . ?
C12 C7 C8 120.98(17) . . ?
C9 C8 C7 116.36(18) . . ?
C9 C8 H8A 121.8 . . ?
C7 C8 H8A 121.8 . . ?
C8 C9 C10 122.51(18) . . ?
C8 C9 H9A 118.7 . . ?
C10 C9 H9A 118.7 . . ?
C11 C10 C9 121.92(18) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 116.48(18) . . ?
C10 C11 H11A 121.8 . . ?
C12 C11 H11A 121.8 . . ?
N3 C12 C7 109.15(16) . . ?
N3 C12 C11 129.16(18) . . ?
C7 C12 C11 121.69(17) . . ?
C14 C13 C4 112.20(16) . . ?
C14 C13 C15 107.74(18) . . ?
C4 C13 C15 107.68(16) . . ?
C14 C13 C16 112.11(17) . . ?
C4 C13 C16 111.58(16) . . ?
C15 C13 C16 105.10(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 123.60(16) . . ?
C17 C16 H16A 106.4 . . ?
C13 C16 H16A 106.4 . . ?
C17 C16 H16B 106.4 . . ?
C13 C16 H16B 106.4 . . ?
H16A C16 H16B 106.5 . . ?
C20 C17 C18 110.18(18) . . ?
C20 C17 C16 112.68(16) . . ?
C18 C17 C16 112.12(19) . . ?
C20 C17 C19 108.41(19) . . ?
C18 C17 C19 106.39(17) . . ?
C16 C17 C19 106.73(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C6 112.39(15) . . ?
N4 C21 H21A 109.1 . . ?
C6 C21 H21A 109.1 . . ?
N4 C21 H21B 109.1 . . ?
C6 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N4 C22 C23 116.70(17) . . ?
N4 C22 C24 110.27(16) . . ?
C23 C22 C24 110.21(18) . . ?
N4 C22 H22A 106.3 . . ?
C23 C22 H22A 106.3 . . ?
C24 C22 H22A 106.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 109.31(17) . . ?
N4 C25 C27 115.83(16) . . ?
C26 C25 C27 109.87(18) . . ?
N4 C25 H25A 107.1 . . ?
C26 C25 H25A 107.1 . . ?
C27 C25 H25A 107.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C29 124.54(16) . . ?
O2 C28 C33 119.48(16) . . ?
C29 C28 C33 115.97(16) . . ?
C30 C29 C28 122.17(16) . . ?
C30 C29 N6 116.74(16) . . ?
C28 C29 N6 120.95(15) . . ?
C31 C30 C29 121.09(18) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 117.51(18) . . ?
C30 C31 C40 120.77(19) . . ?
C32 C31 C40 121.71(18) . . ?
C33 C32 C31 122.46(18) . . ?
C33 C32 H32A 118.8 . . ?
C31 C32 H32A 118.8 . . ?
C32 C33 C28 120.78(18) . . ?
C32 C33 C48 121.88(17) . . ?
C28 C33 C48 117.34(16) . . ?
N5 C34 C39 108.32(16) . . ?
N5 C34 C35 130.09(17) . . ?
C39 C34 C35 121.57(17) . . ?
C36 C35 C34 115.85(17) . . ?
C36 C35 H35A 122.1 . . ?
C34 C35 H35A 122.1 . . ?
C35 C36 C37 122.71(17) . . ?
C35 C36 H36A 118.6 . . ?
C37 C36 H36A 118.6 . . ?
C38 C37 C36 121.93(18) . . ?
C38 C37 H37A 119.0 . . ?
C36 C37 H37A 119.0 . . ?
C37 C38 C39 116.25(17) . . ?
C37 C38 H38A 121.9 . . ?
C39 C38 H38A 121.9 . . ?
N7 C39 C34 108.96(16) . . ?
N7 C39 C38 129.34(17) . . ?
C34 C39 C38 121.67(17) . . ?
C43' C40 C41' 130.3(3) . . ?
C43' C40 C31 117.2(3) . . ?
C41' C40 C31 112.2(3) . . ?
C43' C40 C42 48.8(3) . . ?
C41' C40 C42 114.0(3) . . ?
C31 C40 C42 113.1(2) . . ?
C43' C40 C41 121.0(4) . . ?
C41' C40 C41 29.5(3) . . ?
C31 C40 C41 110.1(2) . . ?
C42 C40 C41 133.5(3) . . ?
C43' C40 C43 55.3(3) . . ?
C41' C40 C43 105.6(3) . . ?
C31 C40 C43 107.5(2) . . ?
C42 C40 C43 103.4(2) . . ?
C41 C40 C43 78.7(3) . . ?
C43' C40 C42' 106.5(3) . . ?
C41' C40 C42' 65.4(3) . . ?
C31 C40 C42' 102.8(2) . . ?
C42 C40 C42' 59.8(2) . . ?
C41 C40 C42' 94.8(3) . . ?
C43 C40 C42' 149.4(2) . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.4 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41D 163.3 . . ?
H41A C41 H41D 77.3 . . ?
H41B C41 H41D 81.1 . . ?
H41C C41 H41D 54.2 . . ?
C40 C41 H41E 80.3 . . ?
H41A C41 H41E 149.7 . . ?
H41B C41 H41E 42.0 . . ?
H41C C41 H41E 93.3 . . ?
H41D C41 H41E 102.1 . . ?
C40 C41 H41F 77.7 . . ?
H41A C41 H41F 145.7 . . ?
H41B C41 H41F 98.7 . . ?
H41C C41 H41F 40.3 . . ?
H41D C41 H41F 88.6 . . ?
H41E C41 H41F 63.5 . . ?
C40 C41' C42' 67.0(3) . . ?
C40 C41' H41B 113.2 . . ?
C42' C41' H41B 125.5 . . ?
C40 C41' H41C 120.0 . . ?
C42' C41' H41C 133.8 . . ?
H41B C41' H41C 95.2 . . ?
C40 C41' H41D 108.6 . . ?
C42' C41' H41D 175.6 . . ?
H41B C41' H41D 55.6 . . ?
H41C C41' H41D 47.9 . . ?
C40 C41' H41E 109.9 . . ?
C42' C41' H41E 72.8 . . ?
H41B C41' H41E 55.5 . . ?
H41C C41' H41E 129.4 . . ?
H41D C41' H41E 109.5 . . ?
C40 C41' H41F 109.9 . . ?
C42' C41' H41F 72.8 . . ?
H41B C41' H41F 136.8 . . ?
H41C C41' H41F 61.8 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C40 C41' H42E 99.0 . . ?
C42' C41' H42E 33.7 . . ?
H41B C41' H42E 103.9 . . ?
H41C C41' H42E 124.8 . . ?
H41D C41' H42E 150.4 . . ?
H41E C41' H42E 48.9 . . ?
H41F C41' H42E 69.2 . . ?
C40 C42 H42A 109.2 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.7 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C42 H42F 101.9 . . ?
H42A C42 H42F 148.9 . . ?
H42B C42 H42F 60.1 . . ?
H42C C42 H42F 56.1 . . ?
C40 C42 H43C 78.1 . . ?
H42A C42 H43C 64.4 . . ?
H42B C42 H43C 171.9 . . ?
H42C C42 H43C 69.3 . . ?
H42F C42 H43C 122.1 . . ?
C40 C42 H43D 95.1 . . ?
H42A C42 H43D 22.5 . . ?
H42B C42 H43D 99.3 . . ?
H42C C42 H43D 131.8 . . ?
H42F C42 H43D 156.7 . . ?
H43C C42 H43D 76.8 . . ?
C41' C42' C40 47.6(2) . . ?
C41' C42' H42D 111.3 . . ?
C40 C42' H42D 109.5 . . ?
C41' C42' H42E 64.4 . . ?
C40 C42' H42E 109.6 . . ?
H42D C42' H42E 109.5 . . ?
C41' C42' H42F 138.2 . . ?
C40 C42' H42F 109.3 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C44 C43 C40 118.0(3) . . ?
C44 C43 H43A 107.5 . . ?
C40 C43 H43A 107.8 . . ?
C44 C43 H43B 107.8 . . ?
C40 C43 H43B 107.9 . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 H45E 76.7 . . ?
C40 C43 H45E 162.7 . . ?
H43A C43 H45E 73.3 . . ?
H43B C43 H45E 56.5 . . ?
C44 C43 H45F 80.1 . . ?
C40 C43 H45F 121.8 . . ?
H43A C43 H45F 27.4 . . ?
H43B C43 H45F 118.2 . . ?
H45E C43 H45F 67.2 . . ?
C40 C43' C44 117.1(3) . . ?
C40 C43' H42A 120.4 . . ?
C44 C43' H42A 111.5 . . ?
C40 C43' H43C 108.2 . . ?
C44 C43' H43C 108.1 . . ?
H42A C43' H43C 86.4 . . ?
C40 C43' H43D 107.7 . . ?
C44 C43' H43D 108.1 . . ?
H42A C43' H43D 21.5 . . ?
H43C C43' H43D 107.4 . . ?
C45' C44 C43 59.5(3) . . ?
C45' C44 C47 122.7(4) . . ?
C43 C44 C47 120.9(3) . . ?
C45' C44 C46 115.5(4) . . ?
C43 C44 C46 119.8(3) . . ?
C47 C44 C46 110.3(2) . . ?
C45' C44 C45 39.9(3) . . ?
C43 C44 C45 98.6(3) . . ?
C47 C44 C45 97.5(2) . . ?
C46 C44 C45 104.2(3) . . ?
C45' C44 C43' 110.0(4) . . ?
C43 C44 C43' 50.6(2) . . ?
C47 C44 C43' 91.3(2) . . ?
C46 C44 C43' 102.2(3) . . ?
C45 C44 C43' 147.2(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 110.0 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 108.9 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45D 90.6 . . ?
H45A C45 H45D 111.9 . . ?
H45B C45 H45D 123.3 . . ?
H45C C45 H45D 19.2 . . ?
C44 C45' H43A 103.5 . . ?
C44 C45' H45C 133.4 . . ?
H43A C45' H45C 110.5 . . ?
C44 C45' H45D 108.9 . . ?
H43A C45' H45D 137.6 . . ?
H45C C45' H45D 27.9 . . ?
C44 C45' H45E 109.7 . . ?
H43A C45' H45E 83.7 . . ?
H45C C45' H45E 104.9 . . ?
H45D C45' H45E 109.5 . . ?
C44 C45' H45F 109.9 . . ?
H43A C45' H45F 31.6 . . ?
H45C C45' H45F 86.1 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C44 C46 H46A 109.1 . . ?
C44 C46 H46B 109.6 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.7 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.3 . . ?
C44 C47 H47B 109.6 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 C33 113.27(16) . . ?
N8 C48 H48A 108.9 . . ?
C33 C48 H48A 108.9 . . ?
N8 C48 H48B 108.9 . . ?
C33 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
N8 C49 C51 116.5(2) . . ?
N8 C49 C50 110.7(2) . . ?
C51 C49 C50 110.1(3) . . ?
N8 C49 H49A 106.3 . . ?
C51 C49 H49A 106.3 . . ?
C50 C49 H49A 106.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 C54 109.4(2) . . ?
N8 C52 C53 115.97(19) . . ?
C54 C52 C53 110.7(2) . . ?
N8 C52 H52A 106.8 . . ?
C54 C52 H52A 106.8 . . ?
C53 C52 H52A 106.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C55 C56 124.16(18) . . ?
N9 C55 H55A 117.9 . . ?
C56 C55 H55A 117.9 . . ?
C55 C56 C57 120.00(19) . . ?
C55 C56 H56A 120.0 . . ?
C57 C56 H56A 120.0 . . ?
N10 C57 C58 122.50(18) . . ?
N10 C57 C56 121.90(19) . . ?
C58 C57 C56 115.61(18) . . ?
C59 C58 C57 119.93(18) . . ?
C59 C58 H58A 120.0 . . ?
C57 C58 H58A 120.0 . . ?
N9 C59 C58 124.75(19) . . ?
N9 C59 H59A 117.6 . . ?
C58 C59 H59A 117.6 . . ?
N10 C60 H60A 109.5 . . ?
N10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N10 C61 H61A 109.5 . . ?
N10 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N10 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C2S C1S C1S 114.2(3) . 2_867 ?
C1S C2S C3S 113.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn O1 C1 96.5(2) . . . . ?
N9 Zn O1 C1 -72.68(14) . . . . ?
N1 Zn O1 C1 41.35(14) . . . . ?
N5 Zn O1 C1 178.57(14) . . . . ?
O1 Zn O2 C28 126.7(2) . . . . ?
N9 Zn O2 C28 -64.20(15) . . . . ?
N1 Zn O2 C28 -178.51(15) . . . . ?
N5 Zn O2 C28 43.04(15) . . . . ?
O2 Zn N1 N2 156.71(14) . . . . ?
O1 Zn N1 N2 -35.53(13) . . . . ?
N9 Zn N1 N2 59.49(15) . . . . ?
N5 Zn N1 N2 -126.56(13) . . . . ?
O2 Zn N1 C7 -2.85(17) . . . . ?
O1 Zn N1 C7 164.90(17) . . . . ?
N9 Zn N1 C7 -100.08(17) . . . . ?
N5 Zn N1 C7 73.87(19) . . . . ?
C7 N1 N2 N3 1.0(2) . . . . ?
Zn N1 N2 N3 -163.57(12) . . . . ?
C7 N1 N2 C2 -176.74(16) . . . . ?
Zn N1 N2 C2 18.7(2) . . . . ?
N1 N2 N3 C12 -0.5(2) . . . . ?
C2 N2 N3 C12 177.37(16) . . . . ?
O2 Zn N5 N6 -25.18(13) . . . . ?
O1 Zn N5 N6 169.74(13) . . . . ?
N9 Zn N5 N6 70.84(14) . . . . ?
N1 Zn N5 N6 -103.37(14) . . . . ?
O2 Zn N5 C34 156.68(16) . . . . ?
O1 Zn N5 C34 -8.40(16) . . . . ?
N9 Zn N5 C34 -107.30(16) . . . . ?
N1 Zn N5 C34 78.49(18) . . . . ?
C34 N5 N6 N7 0.82(19) . . . . ?
Zn N5 N6 N7 -177.78(11) . . . . ?
C34 N5 N6 C29 -179.15(15) . . . . ?
Zn N5 N6 C29 2.3(2) . . . . ?
N5 N6 N7 C39 -0.24(19) . . . . ?
C29 N6 N7 C39 179.73(14) . . . . ?
O2 Zn N9 C59 15.04(17) . . . . ?
O1 Zn N9 C59 -167.78(16) . . . . ?
N1 Zn N9 C59 105.37(16) . . . . ?
N5 Zn N9 C59 -70.33(17) . . . . ?
O2 Zn N9 C55 -162.44(16) . . . . ?
O1 Zn N9 C55 14.74(16) . . . . ?
N1 Zn N9 C55 -72.11(17) . . . . ?
N5 Zn N9 C55 112.19(16) . . . . ?
Zn O1 C1 C2 -30.0(2) . . . . ?
Zn O1 C1 C6 150.03(13) . . . . ?
O1 C1 C2 C3 177.89(17) . . . . ?
C6 C1 C2 C3 -2.1(3) . . . . ?
O1 C1 C2 N2 -5.1(3) . . . . ?
C6 C1 C2 N2 174.91(16) . . . . ?
N3 N2 C2 C3 8.2(2) . . . . ?
N1 N2 C2 C3 -174.16(16) . . . . ?
N3 N2 C2 C1 -169.03(16) . . . . ?
N1 N2 C2 C1 8.6(3) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
N2 C2 C3 C4 -175.71(17) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C2 C3 C4 C13 179.26(17) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C13 C4 C5 C6 -179.54(18) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C21 179.49(18) . . . . ?
O1 C1 C6 C5 -178.17(17) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
O1 C1 C6 C21 1.4(3) . . . . ?
C2 C1 C6 C21 -178.55(16) . . . . ?
N2 N1 C7 C12 -1.06(19) . . . . ?
Zn N1 C7 C12 161.19(13) . . . . ?
N2 N1 C7 C8 177.06(19) . . . . ?
Zn N1 C7 C8 -20.7(3) . . . . ?
N1 C7 C8 C9 179.62(18) . . . . ?
C12 C7 C8 C9 -2.5(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
N2 N3 C12 C7 -0.2(2) . . . . ?
N2 N3 C12 C11 178.96(19) . . . . ?
N1 C7 C12 N3 0.9(2) . . . . ?
C8 C7 C12 N3 -177.50(17) . . . . ?
N1 C7 C12 C11 -178.42(17) . . . . ?
C8 C7 C12 C11 3.2(3) . . . . ?
C10 C11 C12 N3 179.1(2) . . . . ?
C10 C11 C12 C7 -1.8(3) . . . . ?
C3 C4 C13 C14 2.4(3) . . . . ?
C5 C4 C13 C14 -177.99(18) . . . . ?
C3 C4 C13 C15 120.8(2) . . . . ?
C5 C4 C13 C15 -59.6(2) . . . . ?
C3 C4 C13 C16 -124.36(19) . . . . ?
C5 C4 C13 C16 55.2(2) . . . . ?
C14 C13 C16 C17 -55.3(3) . . . . ?
C4 C13 C16 C17 71.5(2) . . . . ?
C15 C13 C16 C17 -172.09(19) . . . . ?
C13 C16 C17 C20 -46.6(3) . . . . ?
C13 C16 C17 C18 78.4(2) . . . . ?
C13 C16 C17 C19 -165.46(19) . . . . ?
C25 N4 C21 C6 161.89(17) . . . . ?
C22 N4 C21 C6 -64.9(2) . . . . ?
C5 C6 C21 N4 -35.8(3) . . . . ?
C1 C6 C21 N4 144.55(17) . . . . ?
C21 N4 C22 C23 -77.6(2) . . . . ?
C25 N4 C22 C23 54.6(2) . . . . ?
C21 N4 C22 C24 155.63(17) . . . . ?
C25 N4 C22 C24 -72.1(2) . . . . ?
C21 N4 C25 C26 -86.0(2) . . . . ?
C22 N4 C25 C26 142.12(17) . . . . ?
C21 N4 C25 C27 38.8(3) . . . . ?
C22 N4 C25 C27 -93.2(2) . . . . ?
Zn O2 C28 C29 -37.9(2) . . . . ?
Zn O2 C28 C33 142.72(14) . . . . ?
O2 C28 C29 C30 -178.00(17) . . . . ?
C33 C28 C29 C30 1.4(3) . . . . ?
O2 C28 C29 N6 -2.4(3) . . . . ?
C33 C28 C29 N6 177.01(16) . . . . ?
N7 N6 C29 C30 14.5(2) . . . . ?
N5 N6 C29 C30 -165.53(16) . . . . ?
N7 N6 C29 C28 -161.35(16) . . . . ?
N5 N6 C29 C28 18.6(3) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
N6 C29 C30 C31 -176.19(18) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C29 C30 C31 C40 -178.8(2) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C40 C31 C32 C33 178.3(2) . . . . ?
C31 C32 C33 C28 1.2(3) . . . . ?
C31 C32 C33 C48 -178.8(2) . . . . ?
O2 C28 C33 C32 177.66(17) . . . . ?
C29 C28 C33 C32 -1.8(3) . . . . ?
O2 C28 C33 C48 -2.4(3) . . . . ?
C29 C28 C33 C48 178.22(17) . . . . ?
N6 N5 C34 C39 -1.04(18) . . . . ?
Zn N5 C34 C39 177.37(12) . . . . ?
N6 N5 C34 C35 177.58(18) . . . . ?
Zn N5 C34 C35 -4.0(3) . . . . ?
N5 C34 C35 C36 -178.02(18) . . . . ?
C39 C34 C35 C36 0.4(3) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
N6 N7 C39 C34 -0.45(18) . . . . ?
N6 N7 C39 C38 -178.75(18) . . . . ?
N5 C34 C39 N7 1.0(2) . . . . ?
C35 C34 C39 N7 -177.78(16) . . . . ?
N5 C34 C39 C38 179.42(16) . . . . ?
C35 C34 C39 C38 0.7(3) . . . . ?
C37 C38 C39 N7 176.90(17) . . . . ?
C37 C38 C39 C34 -1.2(3) . . . . ?
C30 C31 C40 C43' 116.1(3) . . . . ?
C32 C31 C40 C43' -62.3(4) . . . . ?
C30 C31 C40 C41' -59.0(4) . . . . ?
C32 C31 C40 C41' 122.6(3) . . . . ?
C30 C31 C40 C42 170.3(3) . . . . ?
C32 C31 C40 C42 -8.2(4) . . . . ?
C30 C31 C40 C41 -27.4(4) . . . . ?
C32 C31 C40 C41 154.2(3) . . . . ?
C30 C31 C40 C43 56.7(3) . . . . ?
C32 C31 C40 C43 -121.7(2) . . . . ?
C30 C31 C40 C42' -127.4(3) . . . . ?
C32 C31 C40 C42' 54.2(3) . . . . ?
C43' C40 C41' C42' 91.3(5) . . . . ?
C31 C40 C41' C42' -94.4(3) . . . . ?
C42 C40 C41' C42' 35.9(3) . . . . ?
C41 C40 C41' C42' 173.9(7) . . . . ?
C43 C40 C41' C42' 148.7(3) . . . . ?
C43' C40 C42' C41' -127.3(4) . . . . ?
C31 C40 C42' C41' 108.8(3) . . . . ?
C42 C40 C42' C41' -141.7(3) . . . . ?
C41 C40 C42' C41' -3.0(4) . . . . ?
C43 C40 C42' C41' -78.9(6) . . . . ?
C43' C40 C43 C44 -40.0(3) . . . . ?
C41' C40 C43 C44 -168.6(3) . . . . ?
C31 C40 C43 C44 71.4(3) . . . . ?
C42 C40 C43 C44 -48.5(3) . . . . ?
C41 C40 C43 C44 179.1(3) . . . . ?
C42' C40 C43 C44 -100.7(6) . . . . ?
C41' C40 C43' C44 111.7(5) . . . . ?
C31 C40 C43' C44 -62.4(4) . . . . ?
C42 C40 C43' C44 -160.2(5) . . . . ?
C41 C40 C43' C44 76.9(5) . . . . ?
C43 C40 C43' C44 30.8(3) . . . . ?
C42' C40 C43' C44 -176.8(3) . . . . ?
C40 C43 C44 C45' -154.7(5) . . . . ?
C40 C43 C44 C47 93.0(4) . . . . ?
C40 C43 C44 C46 -50.9(4) . . . . ?
C40 C43 C44 C45 -162.8(3) . . . . ?
C40 C43 C44 C43' 30.2(2) . . . . ?
C40 C43' C44 C45' -43.5(5) . . . . ?
C40 C43' C44 C43 -39.0(3) . . . . ?
C40 C43' C44 C47 -169.2(3) . . . . ?
C40 C43' C44 C46 79.7(4) . . . . ?
C40 C43' C44 C45 -63.1(6) . . . . ?
C49 N8 C48 C33 73.9(2) . . . . ?
C52 N8 C48 C33 -149.26(18) . . . . ?
C32 C33 C48 N8 18.2(3) . . . . ?
C28 C33 C48 N8 -161.75(17) . . . . ?
C48 N8 C49 C51 81.5(3) . . . . ?
C52 N8 C49 C51 -54.6(3) . . . . ?
C48 N8 C49 C50 -151.7(2) . . . . ?
C52 N8 C49 C50 72.1(3) . . . . ?
C48 N8 C52 C54 82.9(2) . . . . ?
C49 N8 C52 C54 -141.6(2) . . . . ?
C48 N8 C52 C53 -43.1(3) . . . . ?
C49 N8 C52 C53 92.4(3) . . . . ?
C59 N9 C55 C56 -1.6(3) . . . . ?
Zn N9 C55 C56 175.99(16) . . . . ?
N9 C55 C56 C57 0.8(3) . . . . ?
C60 N10 C57 C58 5.6(3) . . . . ?
C61 N10 C57 C58 -176.1(2) . . . . ?
C60 N10 C57 C56 -174.5(2) . . . . ?
C61 N10 C57 C56 3.7(3) . . . . ?
C55 C56 C57 N10 -178.6(2) . . . . ?
C55 C56 C57 C58 1.3(3) . . . . ?
N10 C57 C58 C59 177.5(2) . . . . ?
C56 C57 C58 C59 -2.3(3) . . . . ?
C55 N9 C59 C58 0.5(3) . . . . ?
Zn N9 C59 C58 -177.14(17) . . . . ?
C57 C58 C59 N9 1.5(3) . . . . ?
C1S C1S C2S C3S 178.7(3) 2_867 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.072
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_zndmap
_database_code_depnum_ccdc_archive 'CCDC 1042260'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H102 N12 O4 Zn2'
_chemical_formula_sum            'C82 H102 N12 O4 Zn2'
_chemical_formula_weight         1450.50

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                   18.5857(7)
_cell_length_b                   15.3783(6)
_cell_length_c                   29.9998(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.205(3)
_cell_angle_gamma                90.00
_cell_volume                     8486.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      3.1120
_cell_measurement_theta_max      29.1840

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_T_max  0.8365
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            34040
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9185
_reflns_number_gt                7903
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'

_refine_special_details          SQUEEZE

_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)+(0.1300P)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         9185
_refine_ls_number_parameters     459
_refine_ls_number_restraints     792
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.004
_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 1.217775(13) 0.339999(15) 0.502944(8) 0.02130(12) Uani 1 1 d . . .
O1 O 1.21394(9) 0.39230(10) 0.56127(5) 0.0307(4) Uani 1 1 d . . .
O2 O 1.30204(8) 0.28679(9) 0.48261(5) 0.0266(3) Uani 1 1 d . . .
N1 N 1.25376(10) 0.47975(11) 0.48622(6) 0.0248(4) Uani 1 1 d . . .
N2 N 1.27142(9) 0.53806(11) 0.51858(6) 0.0206(4) Uani 1 1 d . . .
N3 N 1.26777(10) 0.62134(12) 0.50635(6) 0.0258(4) Uani 1 1 d . . .
N4 N 1.28029(15) 0.33647(13) 0.69838(7) 0.0403(6) Uani 1 1 d . A .
N5 N 1.12262(10) 0.35949(12) 0.46070(6) 0.0243(4) Uani 1 1 d . . .
N6 N 0.91110(12) 0.36826(18) 0.39112(8) 0.0472(6) Uani 1 1 d . . .
C1 C 1.26592(13) 0.44078(14) 0.58288(7) 0.0259(4) Uani 1 1 d U . .
C2 C 1.29696(12) 0.51289(14) 0.56429(7) 0.0227(4) Uani 1 1 d U . .
C3 C 1.34938(11) 0.56623(13) 0.58890(7) 0.0226(4) Uani 1 1 d U . .
H3B H 1.3679 0.6150 0.5748 0.027 Uiso 1 1 calc R . .
C4 C 1.37421(12) 0.54827(14) 0.63342(7) 0.0240(4) Uani 1 1 d U . .
C5 C 1.34260(13) 0.47701(15) 0.65279(7) 0.0289(5) Uani 1 1 d U . .
H5A H 1.3575 0.4648 0.6838 0.035 Uiso 1 1 calc R . .
C6 C 1.29138(14) 0.42460(15) 0.62904(8) 0.0303(5) Uani 1 1 d U . .
C7 C 1.43279(12) 0.60210(14) 0.66194(7) 0.0257(4) Uani 1 1 d U . .
C8 C 1.46090(14) 0.67607(16) 0.63524(8) 0.0314(5) Uani 1 1 d U . .
H8A H 1.4198 0.7112 0.6211 0.047 Uiso 1 1 calc R . .
H8B H 1.4869 0.6519 0.6119 0.047 Uiso 1 1 calc R . .
H8C H 1.4940 0.7127 0.6556 0.047 Uiso 1 1 calc R . .
C9 C 1.39739(14) 0.64386(15) 0.70022(8) 0.0313(5) Uani 1 1 d U . .
H9A H 1.3569 0.6811 0.6873 0.047 Uiso 1 1 calc R . .
H9B H 1.4336 0.6789 0.7193 0.047 Uiso 1 1 calc R . .
H9C H 1.3791 0.5981 0.7184 0.047 Uiso 1 1 calc R . .
C10 C 1.49560(13) 0.54417(16) 0.68499(7) 0.0313(5) Uani 1 1 d U . .
H10A H 1.5241 0.5804 0.7084 0.038 Uiso 1 1 calc R . .
H10B H 1.4729 0.4975 0.7010 0.038 Uiso 1 1 calc R . .
C11 C 1.55096(15) 0.49949(19) 0.65844(9) 0.0417(6) Uani 1 1 d U . .
C12 C 1.61126(17) 0.5632(3) 0.65014(12) 0.0625(9) Uani 1 1 d U . .
H12A H 1.5905 0.6096 0.6299 0.094 Uiso 1 1 calc R . .
H12B H 1.6485 0.5321 0.6364 0.094 Uiso 1 1 calc R . .
H12C H 1.6333 0.5885 0.6789 0.094 Uiso 1 1 calc R . .
C13 C 1.5879(2) 0.4278(2) 0.68953(11) 0.0615(9) Uani 1 1 d U . .
H13A H 1.6237 0.3972 0.6742 0.092 Uiso 1 1 calc R . .
H13B H 1.5511 0.3865 0.6968 0.092 Uiso 1 1 calc R . .
H13C H 1.6124 0.4542 0.7174 0.092 Uiso 1 1 calc R . .
C14 C 1.51633(18) 0.4588(2) 0.61461(10) 0.0549(8) Uani 1 1 d U . .
H14A H 1.4941 0.5044 0.5943 0.082 Uiso 1 1 calc R . .
H14B H 1.4789 0.4173 0.6207 0.082 Uiso 1 1 calc R . .
H14C H 1.5536 0.4284 0.6005 0.082 Uiso 1 1 calc R . .
C15 C 1.23656(12) 0.52914(14) 0.44882(7) 0.0236(4) Uani 1 1 d U . .
C16 C 1.21429(13) 0.50519(16) 0.40382(7) 0.0316(5) Uani 1 1 d U . .
H16A H 1.2081 0.4459 0.3952 0.038 Uiso 1 1 calc R . .
C17 C 1.20199(14) 0.57069(17) 0.37304(8) 0.0341(5) Uani 1 1 d U . .
H17A H 1.1874 0.5566 0.3422 0.041 Uiso 1 1 calc R . .
C18 C 1.21043(16) 0.65922(15) 0.38585(9) 0.0360(6) Uani 1 1 d U . .
H18A H 1.2007 0.7027 0.3633 0.043 Uiso 1 1 calc R . .
C19 C 1.23199(15) 0.68452(16) 0.42937(8) 0.0336(5) Uani 1 1 d U . .
H19A H 1.2373 0.7441 0.4376 0.040 Uiso 1 1 calc R . .
C20 C 1.24590(12) 0.61703(14) 0.46143(7) 0.0244(4) Uani 1 1 d U . .
C21 C 1.2573(2) 0.34822(18) 0.65003(9) 0.0468(7) Uani 1 1 d U . .
H21A H 1.2039 0.3554 0.6447 0.056 Uiso 1 1 calc R . .
H21B H 1.2690 0.2945 0.6343 0.056 Uiso 1 1 calc R . .
C22 C 1.22071(19) 0.3552(2) 0.72476(11) 0.0518(7) Uani 1 1 d U . .
C23 C 1.2035(2) 0.4517(2) 0.72155(14) 0.0682(10) Uani 1 1 d U A .
H23A H 1.1636 0.4647 0.7386 0.102 Uiso 1 1 calc R . .
H23B H 1.1892 0.4678 0.6899 0.102 Uiso 1 1 calc R . .
H23C H 1.2467 0.4850 0.7341 0.102 Uiso 1 1 calc R . .
C24 C 1.2289(4) 0.3282(5) 0.7692(2) 0.0665(13) Uani 0.523(5) 1 d PU A 1
H24A H 1.2402 0.2659 0.7708 0.100 Uiso 0.523(5) 1 calc PR A 1
H24B H 1.1837 0.3388 0.7816 0.100 Uiso 0.523(5) 1 calc PR A 1
H24C H 1.2686 0.3607 0.7867 0.100 Uiso 0.523(5) 1 calc PR A 1
C24A C 1.1516(4) 0.3045(6) 0.7198(3) 0.0665(13) Uani 0.477(5) 1 d PU A 2
H24D H 1.1627 0.2422 0.7217 0.100 Uiso 0.477(5) 1 calc PR A 2
H24E H 1.1230 0.3173 0.6904 0.100 Uiso 0.477(5) 1 calc PR A 2
H24F H 1.1236 0.3208 0.7438 0.100 Uiso 0.477(5) 1 calc PR A 2
C25 C 1.3225(3) 0.2577(2) 0.71160(14) 0.0776(11) Uani 1 1 d U . .
C26 C 1.2927(4) 0.1706(3) 0.7006(2) 0.0721(14) Uani 0.656(6) 1 d PU A 1
C26A C 1.3206(7) 0.2238(7) 0.7503(4) 0.0721(14) Uani 0.344(6) 1 d PU A 2
C27 C 1.3952(3) 0.2644(3) 0.6946(2) 0.122(2) Uani 1 1 d U A .
H27A H 1.4236 0.2116 0.7028 0.183 Uiso 1 1 calc R . .
H27B H 1.4217 0.3151 0.7083 0.183 Uiso 1 1 calc R . .
H27C H 1.3874 0.2708 0.6618 0.183 Uiso 1 1 calc R . .
C28 C 1.34353(13) 0.31623(16) 0.44992(8) 0.0296(5) Uani 1 1 d U . .
H28A H 1.3365 0.3797 0.4458 0.035 Uiso 1 1 calc R . .
H28B H 1.3262 0.2875 0.4208 0.035 Uiso 1 1 calc R . .
C29 C 1.42311(12) 0.29741(15) 0.46311(8) 0.0283(5) Uani 1 1 d U . .
C30 C 1.46904(15) 0.35759(18) 0.48772(9) 0.0373(6) Uani 1 1 d U . .
H30A H 1.4500 0.4117 0.4959 0.045 Uiso 1 1 calc R . .
C31 C 1.54204(16) 0.33914(19) 0.50032(10) 0.0444(7) Uani 1 1 d U . .
H31A H 1.5727 0.3808 0.5169 0.053 Uiso 1 1 calc R . .
C32 C 1.57033(14) 0.2612(2) 0.48901(10) 0.0444(7) Uani 1 1 d U . .
H32A H 1.6204 0.2489 0.4977 0.053 Uiso 1 1 calc R . .
C33 C 1.52616(15) 0.20113(19) 0.46506(10) 0.0432(6) Uani 1 1 d U . .
H33A H 1.5458 0.1471 0.4573 0.052 Uiso 1 1 calc R . .
C34 C 1.45274(13) 0.21881(16) 0.45200(9) 0.0336(5) Uani 1 1 d U . .
H34A H 1.4226 0.1767 0.4353 0.040 Uiso 1 1 calc R . .
C35 C 1.09482(13) 0.29371(15) 0.43439(8) 0.0291(5) Uani 1 1 d U . .
H35A H 1.1244 0.2439 0.4322 0.035 Uiso 1 1 calc R . .
C36 C 1.02609(13) 0.29407(16) 0.41035(8) 0.0335(5) Uani 1 1 d U . .
H36A H 1.0095 0.2458 0.3919 0.040 Uiso 1 1 calc R . .
C37 C 0.97993(13) 0.36683(17) 0.41318(8) 0.0318(5) Uani 1 1 d U . .
C38 C 1.00983(13) 0.43507(15) 0.44073(8) 0.0307(5) Uani 1 1 d U . .
H38A H 0.9819 0.4859 0.4440 0.037 Uiso 1 1 calc R . .
C39 C 1.07946(12) 0.42860(14) 0.46309(7) 0.0273(5) Uani 1 1 d U . .
H39A H 1.0982 0.4761 0.4814 0.033 Uiso 1 1 calc R . .
C40 C 0.88215(19) 0.2952(3) 0.36411(15) 0.0786(12) Uani 1 1 d U . .
H40A H 0.9149 0.2809 0.3423 0.118 Uiso 1 1 calc R . .
H40B H 0.8341 0.3103 0.3480 0.118 Uiso 1 1 calc R . .
H40C H 0.8778 0.2450 0.3837 0.118 Uiso 1 1 calc R . .
C41 C 0.86183(18) 0.4350(3) 0.40162(12) 0.0712(11) Uani 1 1 d U . .
H41A H 0.8574 0.4326 0.4338 0.107 Uiso 1 1 calc R . .
H41B H 0.8140 0.4258 0.3838 0.107 Uiso 1 1 calc R . .
H41C H 0.8806 0.4921 0.3944 0.107 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9363(15) . ?
Zn1 O2 1.9409(15) . ?
Zn1 O2 2.0421(15) 7_756 ?
Zn1 N5 2.0453(19) . ?
Zn1 N1 2.3267(18) . ?
Zn1 Zn1 3.0312(5) 7_756 ?
O1 C1 1.316(3) . ?
O2 C28 1.406(3) . ?
O2 Zn1 2.0422(15) 7_756 ?
N1 N2 1.328(2) . ?
N1 C15 1.355(3) . ?
N2 N3 1.331(2) . ?
N2 C2 1.439(3) . ?
N3 C20 1.353(3) . ?
N4 C25 1.467(4) . ?
N4 C21 1.464(3) . ?
N4 C22 1.479(4) . ?
N5 C39 1.340(3) . ?
N5 C35 1.341(3) . ?
N6 C37 1.354(3) . ?
N6 C41 1.440(4) . ?
N6 C40 1.443(4) . ?
C1 C2 1.402(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.401(3) . ?
C3 C4 1.378(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.407(3) . ?
C4 C7 1.529(3) . ?
C5 C6 1.367(3) . ?
C5 H5A 0.9500 . ?
C6 C21 1.513(3) . ?
C7 C8 1.526(3) . ?
C7 C9 1.543(3) . ?
C7 C10 1.551(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.549(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.514(4) . ?
C11 C13 1.540(4) . ?
C11 C12 1.535(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.404(3) . ?
C15 C20 1.408(3) . ?
C16 C17 1.363(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.417(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.367(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.413(3) . ?
C19 H19A 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.385(7) . ?
C22 C24A 1.492(8) . ?
C22 C23 1.518(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C26A 1.279(12) . ?
C25 C26 1.469(7) . ?
C25 C27 1.514(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.504(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.388(3) . ?
C29 C30 1.397(4) . ?
C30 C31 1.385(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.370(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.370(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(4) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.374(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.420(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.401(3) . ?
C38 C39 1.374(3) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 126.48(7) . . ?
O1 Zn1 O2 100.01(6) . 7_756 ?
O2 Zn1 O2 80.92(7) . 7_756 ?
O1 Zn1 N5 111.03(7) . . ?
O2 Zn1 N5 122.15(7) . . ?
O2 Zn1 N5 96.05(7) 7_756 . ?
O1 Zn1 N1 81.95(6) . . ?
O2 Zn1 N1 92.98(6) . . ?
O2 Zn1 N1 173.58(6) 7_756 . ?
N5 Zn1 N1 88.90(7) . . ?
O1 Zn1 Zn1 119.85(5) . 7_756 ?
O2 Zn1 Zn1 41.70(4) . 7_756 ?
O2 Zn1 Zn1 39.22(4) 7_756 7_756 ?
N5 Zn1 Zn1 114.31(5) . 7_756 ?
N1 Zn1 Zn1 134.65(5) . 7_756 ?
C1 O1 Zn1 124.17(14) . . ?
C28 O2 Zn1 129.11(13) . . ?
C28 O2 Zn1 126.08(14) . 7_756 ?
Zn1 O2 Zn1 99.08(7) . 7_756 ?
N2 N1 C15 103.37(17) . . ?
N2 N1 Zn1 120.99(13) . . ?
C15 N1 Zn1 130.94(14) . . ?
N3 N2 N1 116.79(17) . . ?
N3 N2 C2 121.22(17) . . ?
N1 N2 C2 121.91(17) . . ?
N2 N3 C20 102.92(17) . . ?
C25 N4 C21 116.0(3) . . ?
C25 N4 C22 115.4(2) . . ?
C21 N4 C22 111.8(3) . . ?
C39 N5 C35 116.5(2) . . ?
C39 N5 Zn1 123.68(15) . . ?
C35 N5 Zn1 118.73(15) . . ?
C37 N6 C41 119.4(3) . . ?
C37 N6 C40 120.8(3) . . ?
C41 N6 C40 118.7(3) . . ?
O1 C1 C2 124.55(19) . . ?
O1 C1 C6 120.03(19) . . ?
C2 C1 C6 115.3(2) . . ?
C3 C2 C1 123.25(19) . . ?
C3 C2 N2 117.05(18) . . ?
C1 C2 N2 119.58(19) . . ?
C4 C3 C2 120.34(19) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C3 C4 C5 117.0(2) . . ?
C3 C4 C7 123.18(19) . . ?
C5 C4 C7 119.77(19) . . ?
C6 C5 C4 123.0(2) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 C21 122.8(2) . . ?
C1 C6 C21 116.2(2) . . ?
C8 C7 C4 112.34(17) . . ?
C8 C7 C9 107.14(19) . . ?
C4 C7 C9 107.25(19) . . ?
C8 C7 C10 111.71(19) . . ?
C4 C7 C10 111.67(18) . . ?
C9 C7 C10 106.33(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 122.60(19) . . ?
C11 C10 H10A 106.7 . . ?
C7 C10 H10A 106.7 . . ?
C11 C10 H10B 106.7 . . ?
C7 C10 H10B 106.7 . . ?
H10A C10 H10B 106.6 . . ?
C14 C11 C13 109.1(3) . . ?
C14 C11 C12 110.6(3) . . ?
C13 C11 C12 106.4(3) . . ?
C14 C11 C10 113.5(2) . . ?
C13 C11 C10 106.1(2) . . ?
C12 C11 C10 110.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 130.7(2) . . ?
N1 C15 C20 108.08(18) . . ?
C16 C15 C20 121.2(2) . . ?
C17 C16 C15 117.1(2) . . ?
C17 C16 H16A 121.5 . . ?
C15 C16 H16A 121.5 . . ?
C16 C17 C18 121.7(2) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C19 C18 C17 122.6(2) . . ?
C19 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
C18 C19 C20 116.2(2) . . ?
C18 C19 H19A 121.9 . . ?
C20 C19 H19A 121.9 . . ?
N3 C20 C15 108.83(18) . . ?
N3 C20 C19 129.9(2) . . ?
C15 C20 C19 121.3(2) . . ?
N4 C21 C6 115.4(2) . . ?
N4 C21 H21A 108.4 . . ?
C6 C21 H21A 108.4 . . ?
N4 C21 H21B 108.4 . . ?
C6 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C24 C22 N4 118.0(4) . . ?
C24 C22 C24A 85.1(5) . . ?
N4 C22 C24A 123.0(4) . . ?
C24 C22 C23 110.4(4) . . ?
N4 C22 C23 108.9(2) . . ?
C24A C22 C23 109.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26A C25 C26 77.0(6) . . ?
C26A C25 N4 120.0(6) . . ?
C26 C25 N4 121.5(5) . . ?
C26A C25 C27 118.3(7) . . ?
C26 C25 C27 108.3(4) . . ?
N4 C25 C27 108.7(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C29 111.79(19) . . ?
O2 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
O2 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C34 C29 C30 118.1(2) . . ?
C34 C29 C28 120.9(2) . . ?
C30 C29 C28 121.0(2) . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C29 C34 C33 120.6(2) . . ?
C29 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
N5 C35 C36 123.9(2) . . ?
N5 C35 H35A 118.1 . . ?
C36 C35 H35A 118.1 . . ?
C35 C36 C37 119.7(2) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
N6 C37 C38 122.9(2) . . ?
N6 C37 C36 121.4(2) . . ?
C38 C37 C36 115.7(2) . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
N5 C39 C38 124.1(2) . . ?
N5 C39 H39A 117.9 . . ?
C38 C39 H39A 117.9 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.071

# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
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 0.500 0.042 0.250 235 27 ' '
2 0.500 -0.042 0.750 235 27 ' '
3 0.000 0.458 0.750 235 27 ' '
4 0.000 0.542 0.250 235 27 ' '
_platon_squeeze_details          
; 
;

_chemical_properties_physical    Air-sensitive
