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

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

data_mo_20160311_haoliang_znl9cg_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1504320'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H45 N5 O6 Zn'
_chemical_formula_weight         733.16

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.0919(5)
_cell_length_b                   11.4670(6)
_cell_length_c                   18.2129(9)
_cell_angle_alpha                101.076(2)
_cell_angle_beta                 90.190(2)
_cell_angle_gamma                96.853(2)
_cell_volume                     1849.47(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8765
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.83

_exptl_crystal_description       cuboid
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22465
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         28.33
_reflns_number_total             9066
_reflns_number_gt                7101
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.3040P] 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         9066
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Zn01 Zn 0.69856(3) 0.323473(18) 0.657687(10) 0.03688(8) Uani 1 1 d . . .
O2 O 0.76830(17) 0.22123(12) 0.72135(7) 0.0449(3) Uani 1 1 d . . .
O1 O 0.81200(16) 0.27035(12) 0.56796(7) 0.0434(3) Uani 1 1 d . . .
O6 O 0.49424(17) 0.22228(13) 0.62621(8) 0.0494(3) Uani 1 1 d . . .
O4 O 0.38354(18) 0.83063(14) 0.61323(9) 0.0559(4) Uani 1 1 d . . .
N2 N 0.66361(17) 0.44673(14) 0.75339(8) 0.0352(3) Uani 1 1 d . . .
N1 N 0.66257(16) 0.47318(13) 0.61246(8) 0.0323(3) Uani 1 1 d . . .
N3 N 0.37285(19) 0.81394(15) 0.67733(10) 0.0450(4) Uani 1 1 d . . .
O3 O 0.3018(2) 0.87168(18) 0.72497(10) 0.0757(6) Uani 1 1 d . . .
N4 N 0.33758(19) 0.10608(16) 0.53830(10) 0.0470(4) Uani 1 1 d . . .
C9 C 0.71216(19) 0.49733(16) 0.54933(9) 0.0312(3) Uani 1 1 d . . .
H9 H 0.6932 0.5700 0.5381 0.037 Uiso 1 1 calc R . .
C17 C 0.7659(2) 0.34478(16) 0.84348(9) 0.0350(4) Uani 1 1 d . . .
C10 C 0.59335(18) 0.55754(15) 0.66312(9) 0.0303(3) Uani 1 1 d . . .
C22 C 0.7922(2) 0.23753(16) 0.79310(9) 0.0337(4) Uani 1 1 d . . .
C16 C 0.7044(2) 0.44116(17) 0.82125(10) 0.0372(4) Uani 1 1 d . . .
H16 H 0.6919 0.5066 0.8587 0.045 Uiso 1 1 calc R . .
C18 C 0.7977(2) 0.35811(18) 0.92171(10) 0.0395(4) Uani 1 1 d . . .
H18 H 0.7805 0.4287 0.9535 0.047 Uiso 1 1 calc R . .
C6 C 0.83287(19) 0.46448(16) 0.42647(9) 0.0338(4) Uani 1 1 d . . .
C15 C 0.5941(2) 0.54344(16) 0.73905(9) 0.0334(4) Uani 1 1 d . . .
C7 C 0.79229(19) 0.42419(15) 0.49573(9) 0.0311(3) Uani 1 1 d . . .
C12 C 0.4498(2) 0.71971(16) 0.69831(10) 0.0363(4) Uani 1 1 d . . .
C11 C 0.51952(19) 0.64665(16) 0.64349(10) 0.0330(4) Uani 1 1 d . . .
H11 H 0.5170 0.6571 0.5941 0.040 Uiso 1 1 calc R . .
C20 C 0.8746(2) 0.16539(18) 0.90083(10) 0.0399(4) Uani 1 1 d . . .
H20 H 0.9114 0.1051 0.9204 0.048 Uiso 1 1 calc R . .
C8 C 0.8461(2) 0.31959(16) 0.51139(9) 0.0341(4) Uani 1 1 d . . .
C19 C 0.8519(2) 0.27140(18) 0.95125(10) 0.0380(4) Uani 1 1 d . . .
C21 C 0.8462(2) 0.14476(16) 0.82463(10) 0.0355(4) Uani 1 1 d . . .
C5 C 0.7742(2) 0.55993(18) 0.40274(10) 0.0433(4) Uani 1 1 d . . .
H5 H 0.7058 0.6000 0.4323 0.052 Uiso 1 1 calc R . .
C36 C 0.9329(2) 0.40393(17) 0.37799(10) 0.0377(4) Uani 1 1 d . . .
C14 C 0.5223(2) 0.61924(19) 0.79244(10) 0.0446(5) Uani 1 1 d . . .
H14 H 0.5231 0.6100 0.8421 0.054 Uiso 1 1 calc R . .
C27 C 0.8657(3) 0.02463(18) 0.77401(11) 0.0461(5) Uani 1 1 d . . .
C13 C 0.4503(2) 0.70741(19) 0.77230(11) 0.0459(5) Uani 1 1 d . . .
H13 H 0.4025 0.7581 0.8079 0.055 Uiso 1 1 calc R . .
C35 C 0.9901(2) 0.30440(18) 0.39776(11) 0.0435(4) Uani 1 1 d . . .
H35 H 1.0575 0.2656 0.3666 0.052 Uiso 1 1 calc R . .
C31 C 0.4611(2) 0.17599(19) 0.56058(11) 0.0448(4) Uani 1 1 d . . .
H31 H 0.5282 0.1916 0.5242 0.054 Uiso 1 1 calc R . .
C23 C 0.8862(2) 0.2806(2) 1.03504(10) 0.0466(5) Uani 1 1 d . . .
C34 C 0.9496(2) 0.26420(18) 0.46042(11) 0.0420(4) Uani 1 1 d . . .
H34 H 0.9899 0.1983 0.4711 0.050 Uiso 1 1 calc R . .
C4 C 0.8155(3) 0.5953(2) 0.33707(12) 0.0538(5) Uani 1 1 d . . .
H4A H 0.7746 0.6587 0.3231 0.065 Uiso 1 1 calc R . .
C3 C 0.9178(3) 0.5377(2) 0.29110(12) 0.0550(6) Uani 1 1 d . . .
H3A H 0.9470 0.5634 0.2474 0.066 Uiso 1 1 calc R . .
C37 C 0.9743(2) 0.4434(2) 0.31094(11) 0.0497(5) Uani 1 1 d . . .
H37 H 1.0414 0.4040 0.2800 0.060 Uiso 1 1 calc R . .
N5 N 0.6110(3) 0.7481(3) 0.09728(14) 0.0830(7) Uani 1 1 d . . .
C28 C 0.9760(3) 0.0427(2) 0.71283(13) 0.0605(6) Uani 1 1 d . . .
H28A H 0.9415 0.0960 0.6838 0.091 Uiso 1 1 calc R . .
H28B H 0.9848 -0.0330 0.6809 0.091 Uiso 1 1 calc R . .
H28C H 1.0710 0.0765 0.7354 0.091 Uiso 1 1 calc R . .
C26 C 0.7981(3) 0.1768(2) 1.06253(12) 0.0625(6) Uani 1 1 d . . .
H26A H 0.8170 0.1843 1.1152 0.094 Uiso 1 1 calc R . .
H26B H 0.8274 0.1026 1.0363 0.094 Uiso 1 1 calc R . .
H26C H 0.6943 0.1779 1.0535 0.094 Uiso 1 1 calc R . .
C25 C 1.0521(3) 0.2755(3) 1.04653(14) 0.0674(7) Uani 1 1 d . . .
H25A H 1.0738 0.2798 1.0987 0.101 Uiso 1 1 calc R . .
H25B H 1.1078 0.3418 1.0300 0.101 Uiso 1 1 calc R . .
H25C H 1.0787 0.2018 1.0181 0.101 Uiso 1 1 calc R . .
C24 C 0.8448(4) 0.3969(2) 1.08162(12) 0.0696(8) Uani 1 1 d . . .
H24A H 0.7412 0.4013 1.0741 0.104 Uiso 1 1 calc R . .
H24B H 0.9019 0.4637 1.0664 0.104 Uiso 1 1 calc R . .
H24C H 0.8652 0.3988 1.1336 0.104 Uiso 1 1 calc R . .
O7 O 0.5556(3) 0.6546(3) -0.02209(14) 0.1304(11) Uani 1 1 d . . .
C30 C 0.9246(5) -0.0623(3) 0.81814(15) 0.0919(11) Uani 1 1 d . . .
H30A H 0.9394 -0.1351 0.7844 0.138 Uiso 1 1 calc R . .
H30B H 0.8542 -0.0799 0.8549 0.138 Uiso 1 1 calc R . .
H30C H 1.0171 -0.0263 0.8427 0.138 Uiso 1 1 calc R . .
C29 C 0.7160(3) -0.0337(2) 0.73926(14) 0.0643(7) Uani 1 1 d . . .
H29A H 0.6755 0.0193 0.7118 0.096 Uiso 1 1 calc R . .
H29B H 0.6498 -0.0496 0.7781 0.096 Uiso 1 1 calc R . .
H29C H 0.7282 -0.1074 0.7059 0.096 Uiso 1 1 calc R . .
C33 C 0.2273(3) 0.0783(2) 0.59131(15) 0.0639(6) Uani 1 1 d . . .
H33A H 0.2694 0.1014 0.6411 0.096 Uiso 1 1 calc R . .
H33B H 0.1949 -0.0061 0.5809 0.096 Uiso 1 1 calc R . .
H33C H 0.1443 0.1213 0.5871 0.096 Uiso 1 1 calc R . .
C32 C 0.3018(3) 0.0561(3) 0.45965(15) 0.0782(8) Uani 1 1 d . . .
H32A H 0.2227 0.0941 0.4431 0.117 Uiso 1 1 calc R . .
H32B H 0.2716 -0.0284 0.4536 0.117 Uiso 1 1 calc R . .
H32C H 0.3876 0.0697 0.4304 0.117 Uiso 1 1 calc R . .
C1 C 0.5835(4) 0.6584(5) 0.0401(2) 0.1192(15) Uani 1 1 d . . .
H1 H 0.5872 0.5836 0.0523 0.143 Uiso 1 1 calc R . .
C2 C 0.6532(7) 0.7268(7) 0.1674(3) 0.216(4) Uani 1 1 d . . .
H2A H 0.6279 0.6435 0.1687 0.325 Uiso 1 1 calc R . .
H2B H 0.6022 0.7743 0.2060 0.325 Uiso 1 1 calc R . .
H2C H 0.7582 0.7480 0.1752 0.325 Uiso 1 1 calc R . .
C38 C 0.5904(7) 0.8606(6) 0.0894(5) 0.220(4) Uani 1 1 d . . .
H38A H 0.6815 0.9006 0.0751 0.330 Uiso 1 1 calc R . .
H38B H 0.5600 0.9044 0.1361 0.330 Uiso 1 1 calc R . .
H38C H 0.5152 0.8562 0.0516 0.330 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
Zn01 O2 1.9534(13) . ?
Zn01 O1 1.9708(13) . ?
Zn01 N2 2.0740(14) . ?
Zn01 O6 2.0854(15) . ?
Zn01 N1 2.0996(15) . ?
O2 C22 1.298(2) . ?
O1 C8 1.289(2) . ?
O6 C31 1.232(2) . ?
O4 N3 1.221(2) . ?
N2 C16 1.305(2) . ?
N2 C15 1.405(2) . ?
N1 C9 1.303(2) . ?
N1 C10 1.410(2) . ?
N3 O3 1.222(2) . ?
N3 C12 1.463(2) . ?
N4 C31 1.314(3) . ?
N4 C33 1.445(3) . ?
N4 C32 1.457(3) . ?
C9 C7 1.422(2) . ?
C9 H9 0.9300 . ?
C17 C16 1.420(3) . ?
C17 C18 1.428(2) . ?
C17 C22 1.432(2) . ?
C10 C11 1.387(2) . ?
C10 C15 1.423(2) . ?
C22 C21 1.435(2) . ?
C16 H16 0.9300 . ?
C18 C19 1.357(3) . ?
C18 H18 0.9300 . ?
C6 C5 1.410(3) . ?
C6 C36 1.418(2) . ?
C6 C7 1.458(2) . ?
C15 C14 1.394(2) . ?
C7 C8 1.425(2) . ?
C12 C13 1.382(3) . ?
C12 C11 1.382(2) . ?
C11 H11 0.9300 . ?
C20 C21 1.380(2) . ?
C20 C19 1.413(3) . ?
C20 H20 0.9300 . ?
C8 C34 1.439(2) . ?
C19 C23 1.538(2) . ?
C21 C27 1.533(3) . ?
C5 C4 1.375(3) . ?
C5 H5 0.9300 . ?
C36 C35 1.414(3) . ?
C36 C37 1.419(3) . ?
C14 C13 1.373(3) . ?
C14 H14 0.9300 . ?
C27 C29 1.521(3) . ?
C27 C28 1.529(3) . ?
C27 C30 1.536(3) . ?
C13 H13 0.9300 . ?
C35 C34 1.347(3) . ?
C35 H35 0.9300 . ?
C31 H31 0.9300 . ?
C23 C26 1.521(3) . ?
C23 C24 1.525(3) . ?
C23 C25 1.532(3) . ?
C34 H34 0.9300 . ?
C4 C3 1.394(3) . ?
C4 H4A 0.9300 . ?
C3 C37 1.357(3) . ?
C3 H3A 0.9300 . ?
C37 H37 0.9300 . ?
N5 C1 1.315(5) . ?
N5 C38 1.359(6) . ?
N5 C2 1.405(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O7 C1 1.152(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn01 O1 98.50(6) . . ?
O2 Zn01 N2 88.78(5) . . ?
O1 Zn01 N2 151.57(7) . . ?
O2 Zn01 O6 97.28(6) . . ?
O1 Zn01 O6 99.86(6) . . ?
N2 Zn01 O6 106.46(6) . . ?
O2 Zn01 N1 162.70(6) . . ?
O1 Zn01 N1 87.63(5) . . ?
N2 Zn01 N1 78.55(6) . . ?
O6 Zn01 N1 97.57(6) . . ?
C22 O2 Zn01 132.09(12) . . ?
C8 O1 Zn01 131.25(12) . . ?
C31 O6 Zn01 122.19(14) . . ?
C16 N2 C15 121.05(15) . . ?
C16 N2 Zn01 125.37(12) . . ?
C15 N2 Zn01 113.55(11) . . ?
C9 N1 C10 121.03(15) . . ?
C9 N1 Zn01 126.21(12) . . ?
C10 N1 Zn01 112.25(10) . . ?
O4 N3 O3 123.70(18) . . ?
O4 N3 C12 118.12(16) . . ?
O3 N3 C12 118.18(18) . . ?
C31 N4 C33 120.99(19) . . ?
C31 N4 C32 122.4(2) . . ?
C33 N4 C32 116.5(2) . . ?
N1 C9 C7 126.82(16) . . ?
N1 C9 H9 116.6 . . ?
C7 C9 H9 116.6 . . ?
C16 C17 C18 115.86(16) . . ?
C16 C17 C22 124.02(15) . . ?
C18 C17 C22 120.09(16) . . ?
C11 C10 N1 124.98(15) . . ?
C11 C10 C15 119.01(15) . . ?
N1 C10 C15 115.91(15) . . ?
O2 C22 C17 122.89(16) . . ?
O2 C22 C21 119.56(16) . . ?
C17 C22 C21 117.55(15) . . ?
N2 C16 C17 126.28(16) . . ?
N2 C16 H16 116.9 . . ?
C17 C16 H16 116.9 . . ?
C19 C18 C17 122.29(17) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C5 C6 C36 116.71(17) . . ?
C5 C6 C7 123.57(16) . . ?
C36 C6 C7 119.69(17) . . ?
C14 C15 N2 124.61(16) . . ?
C14 C15 C10 119.91(16) . . ?
N2 C15 C10 115.40(15) . . ?
C9 C7 C8 121.51(15) . . ?
C9 C7 C6 118.73(15) . . ?
C8 C7 C6 119.46(15) . . ?
C13 C12 C11 122.52(17) . . ?
C13 C12 N3 118.66(16) . . ?
C11 C12 N3 118.82(16) . . ?
C12 C11 C10 119.08(16) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C21 C20 C19 124.73(17) . . ?
C21 C20 H20 117.6 . . ?
C19 C20 H20 117.6 . . ?
O1 C8 C7 125.84(16) . . ?
O1 C8 C34 116.55(16) . . ?
C7 C8 C34 117.61(16) . . ?
C18 C19 C20 116.79(16) . . ?
C18 C19 C23 124.36(17) . . ?
C20 C19 C23 118.83(17) . . ?
C20 C21 C22 118.51(16) . . ?
C20 C21 C27 121.74(16) . . ?
C22 C21 C27 119.71(15) . . ?
C4 C5 C6 121.82(19) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C35 C36 C6 118.90(17) . . ?
C35 C36 C37 121.09(18) . . ?
C6 C36 C37 120.01(19) . . ?
C13 C14 C15 120.47(17) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C29 C27 C28 110.28(18) . . ?
C29 C27 C21 109.15(18) . . ?
C28 C27 C21 110.60(18) . . ?
C29 C27 C30 107.5(2) . . ?
C28 C27 C30 107.5(2) . . ?
C21 C27 C30 111.77(17) . . ?
C14 C13 C12 119.01(17) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C34 C35 C36 121.81(17) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
O6 C31 N4 124.6(2) . . ?
O6 C31 H31 117.7 . . ?
N4 C31 H31 117.7 . . ?
C26 C23 C24 108.1(2) . . ?
C26 C23 C25 109.4(2) . . ?
C24 C23 C25 109.0(2) . . ?
C26 C23 C19 109.63(18) . . ?
C24 C23 C19 111.68(17) . . ?
C25 C23 C19 109.12(17) . . ?
C35 C34 C8 122.33(18) . . ?
C35 C34 H34 118.8 . . ?
C8 C34 H34 118.8 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C37 C3 C4 119.2(2) . . ?
C37 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C37 C36 121.3(2) . . ?
C3 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C1 N5 C38 119.8(5) . . ?
C1 N5 C2 120.1(5) . . ?
C38 N5 C2 120.0(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C1 N5 132.3(6) . . ?
O7 C1 H1 113.8 . . ?
N5 C1 H1 113.8 . . ?
N5 C2 H2A 109.5 . . ?
N5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1504319'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H35 N3 O5 Zn'
_chemical_formula_weight         582.98

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   C2/c

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

_cell_length_a                   23.447(3)
_cell_length_b                   18.503(3)
_cell_length_c                   14.697(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.402(5)
_cell_angle_gamma                90.00
_cell_volume                     6014.1(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2340
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.18

_exptl_crystal_description       cubiod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28970
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_sigmaI/netI    0.1456
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5315
_reflns_number_gt                2470
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0274P)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         5315
_refine_ls_number_parameters     359
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58033(2) 0.64959(3) 0.40712(4) 0.04141(18) Uani 1 1 d . . .
O1 O 0.49613(12) 0.61341(16) 0.36837(19) 0.0458(8) Uani 1 1 d . . .
O2 O 0.57236(12) 0.73785(14) 0.4744(2) 0.0464(8) Uani 1 1 d . . .
N2 N 0.60869(16) 0.54257(18) 0.3944(2) 0.0386(9) Uani 1 1 d . . .
O3 O 0.57618(13) 0.68749(16) 0.2750(2) 0.0535(9) Uani 1 1 d . . .
H3A H 0.5524 0.6618 0.2304 0.064 Uiso 1 1 d R . .
N3 N 0.67240(14) 0.65092(19) 0.4874(2) 0.0372(8) Uani 1 1 d . . .
C8 C 0.6672(2) 0.7438(2) 0.6024(3) 0.0377(11) Uani 1 1 d . . .
C13 C 0.6061(2) 0.7662(2) 0.5550(3) 0.0397(12) Uani 1 1 d . . .
C4 C 0.7055(2) 0.5970(2) 0.4605(3) 0.0366(11) Uani 1 1 d . . .
C5 C 0.6716(2) 0.5385(2) 0.4100(3) 0.0354(11) Uani 1 1 d . . .
C7 C 0.69594(19) 0.6876(2) 0.5660(3) 0.0391(11) Uani 1 1 d . . .
H7 H 0.7356 0.6764 0.6028 0.047 Uiso 1 1 calc R . .
C1 C 0.7613(2) 0.4886(3) 0.3945(3) 0.0476(13) Uani 1 1 d . . .
C28 C 0.4763(2) 0.5473(3) 0.3683(3) 0.0439(12) Uani 1 1 d . . .
O4 O 0.84697(18) 0.4349(2) 0.3773(3) 0.1115(16) Uani 1 1 d . . .
C3 C 0.7677(2) 0.5997(2) 0.4762(3) 0.0463(12) Uani 1 1 d . . .
H3 H 0.7902 0.6388 0.5088 0.056 Uiso 1 1 calc R . .
N1 N 0.7923(2) 0.4325(3) 0.3563(3) 0.0719(14) Uani 1 1 d . . .
C10 C 0.6788(2) 0.8251(2) 0.7375(3) 0.0481(13) Uani 1 1 d . . .
C6 C 0.6999(2) 0.4834(2) 0.3762(3) 0.0435(12) Uani 1 1 d . . .
H6 H 0.6779 0.4444 0.3422 0.052 Uiso 1 1 calc R . .
C9 C 0.7014(2) 0.7735(2) 0.6934(3) 0.0497(13) Uani 1 1 d . . .
H9 H 0.7406 0.7570 0.7238 0.060 Uiso 1 1 calc R . .
C23 C 0.5125(2) 0.4848(3) 0.3745(3) 0.0421(12) Uani 1 1 d . . .
C12 C 0.5831(2) 0.8223(2) 0.6007(3) 0.0427(12) Uani 1 1 d . . .
C11 C 0.6198(2) 0.8483(2) 0.6876(3) 0.0545(13) Uani 1 1 d . . .
H11 H 0.6042 0.8846 0.7161 0.065 Uiso 1 1 calc R . .
C2 C 0.7959(2) 0.5449(3) 0.4436(3) 0.0531(13) Uani 1 1 d . . .
H2 H 0.8373 0.5462 0.4548 0.064 Uiso 1 1 calc R . .
O5 O 0.75949(19) 0.3864(2) 0.3042(3) 0.1057(15) Uani 1 1 d . . .
C22 C 0.5760(2) 0.4857(2) 0.3869(3) 0.0458(12) Uani 1 1 d . . .
H22 H 0.5950 0.4413 0.3897 0.055 Uiso 1 1 calc R . .
C27 C 0.4153(2) 0.5370(3) 0.3611(3) 0.0568(14) Uani 1 1 d . . .
H27 H 0.3907 0.5770 0.3584 0.068 Uiso 1 1 calc R . .
C26 C 0.3916(2) 0.4684(4) 0.3581(3) 0.0685(17) Uani 1 1 d . . .
H26 H 0.3512 0.4632 0.3532 0.082 Uiso 1 1 calc R . .
C14 C 0.7135(2) 0.8549(3) 0.8369(3) 0.0639(14) Uani 1 1 d . . .
C25 C 0.4262(3) 0.4071(3) 0.3623(3) 0.0721(17) Uani 1 1 d . . .
H25 H 0.4095 0.3612 0.3590 0.087 Uiso 1 1 calc R . .
C24 C 0.4857(2) 0.4159(3) 0.3715(3) 0.0628(15) Uani 1 1 d . . .
H24 H 0.5095 0.3750 0.3760 0.075 Uiso 1 1 calc R . .
C18 C 0.5185(2) 0.8509(3) 0.5513(4) 0.0616(14) Uani 1 1 d . . .
C21 C 0.4721(2) 0.7887(3) 0.5413(4) 0.0780(17) Uani 1 1 d . . .
H21A H 0.4319 0.8066 0.5096 0.117 Uiso 1 1 calc R . .
H21B H 0.4752 0.7710 0.6042 0.117 Uiso 1 1 calc R . .
H21C H 0.4805 0.7501 0.5039 0.117 Uiso 1 1 calc R . .
C20 C 0.5129(2) 0.8819(3) 0.4515(3) 0.0752(16) Uani 1 1 d . . .
H20A H 0.5392 0.9229 0.4592 0.113 Uiso 1 1 calc R . .
H20B H 0.4719 0.8966 0.4191 0.113 Uiso 1 1 calc R . .
H20C H 0.5241 0.8455 0.4140 0.113 Uiso 1 1 calc R . .
C19 C 0.5024(2) 0.9128(3) 0.6089(4) 0.098(2) Uani 1 1 d . . .
H19A H 0.5316 0.9509 0.6186 0.147 Uiso 1 1 calc R . .
H19B H 0.5026 0.8949 0.6703 0.147 Uiso 1 1 calc R . .
H19C H 0.4629 0.9312 0.5736 0.147 Uiso 1 1 calc R . .
C17 C 0.7206(3) 0.9365(3) 0.8331(4) 0.138(3) Uani 1 1 d . . .
H17A H 0.6814 0.9587 0.8087 0.207 Uiso 1 1 calc R . .
H17B H 0.7433 0.9480 0.7913 0.207 Uiso 1 1 calc R . .
H17C H 0.7416 0.9545 0.8967 0.207 Uiso 1 1 calc R . .
C16 C 0.6821(3) 0.8348(3) 0.9064(4) 0.120(3) Uani 1 1 d . . .
H16A H 0.6428 0.8569 0.8870 0.180 Uiso 1 1 calc R . .
H16B H 0.7054 0.8514 0.9698 0.180 Uiso 1 1 calc R . .
H16C H 0.6778 0.7832 0.9072 0.180 Uiso 1 1 calc R . .
C15 C 0.7776(3) 0.8233(4) 0.8784(4) 0.139(3) Uani 1 1 d . . .
H15A H 0.7987 0.8466 0.9386 0.209 Uiso 1 1 calc R . .
H15B H 0.7989 0.8313 0.8338 0.209 Uiso 1 1 calc R . .
H15C H 0.7751 0.7724 0.8889 0.209 Uiso 1 1 calc R . .
C29 C 0.6203(3) 0.8075(4) 0.2940(4) 0.125(3) Uani 1 1 d D . .
H29A H 0.5902 0.8443 0.2858 0.187 Uiso 1 1 calc R . .
H29B H 0.6508 0.8242 0.2686 0.187 Uiso 1 1 calc R . .
H29C H 0.6386 0.7968 0.3614 0.187 Uiso 1 1 calc R . .
C30 C 0.5942(4) 0.7471(4) 0.2466(5) 0.193(5) Uani 1 1 d D . .
H30A H 0.5586 0.7647 0.1961 0.232 Uiso 1 1 calc R . .
H30B H 0.6217 0.7312 0.2139 0.232 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 O2 1.950(3) . ?
Zn1 O1 1.981(3) . ?
Zn1 O3 2.036(3) . ?
Zn1 N3 2.088(3) . ?
Zn1 N2 2.117(3) . ?
O1 C28 1.309(5) . ?
O2 C13 1.297(4) . ?
N2 C22 1.285(5) . ?
N2 C5 1.418(5) . ?
O3 C30 1.298(6) . ?
O3 H3A 0.8500 . ?
N3 C7 1.296(4) . ?
N3 C4 1.399(5) . ?
C8 C9 1.422(5) . ?
C8 C13 1.431(5) . ?
C8 C7 1.435(5) . ?
C13 C12 1.435(5) . ?
C4 C5 1.401(5) . ?
C4 C3 1.401(5) . ?
C5 C6 1.393(5) . ?
C7 H7 0.9300 . ?
C1 C2 1.370(6) . ?
C1 C6 1.378(6) . ?
C1 N1 1.480(6) . ?
C28 C27 1.413(6) . ?
C28 C23 1.419(6) . ?
O4 N1 1.215(5) . ?
C3 C2 1.380(5) . ?
C3 H3 0.9300 . ?
N1 O5 1.231(5) . ?
C10 C9 1.358(5) . ?
C10 C11 1.400(6) . ?
C10 C14 1.519(6) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C23 C24 1.416(5) . ?
C23 C22 1.438(5) . ?
C12 C11 1.369(5) . ?
C12 C18 1.539(6) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C27 C26 1.382(6) . ?
C27 H27 0.9300 . ?
C26 C25 1.385(6) . ?
C26 H26 0.9300 . ?
C14 C16 1.491(6) . ?
C14 C17 1.523(7) . ?
C14 C15 1.538(7) . ?
C25 C24 1.366(6) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C18 C20 1.538(6) . ?
C18 C19 1.544(6) . ?
C18 C21 1.558(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 C30 1.352(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

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 Zn1 O1 100.06(12) . . ?
O2 Zn1 O3 102.31(12) . . ?
O1 Zn1 O3 96.60(12) . . ?
O2 Zn1 N3 87.64(13) . . ?
O1 Zn1 N3 155.65(13) . . ?
O3 Zn1 N3 104.34(12) . . ?
O2 Zn1 N2 156.05(12) . . ?
O1 Zn1 N2 88.32(13) . . ?
O3 Zn1 N2 98.92(12) . . ?
N3 Zn1 N2 76.39(14) . . ?
C28 O1 Zn1 129.5(3) . . ?
C13 O2 Zn1 132.0(3) . . ?
C22 N2 C5 122.0(4) . . ?
C22 N2 Zn1 125.3(3) . . ?
C5 N2 Zn1 112.1(3) . . ?
C30 O3 Zn1 133.0(4) . . ?
C30 O3 H3A 115.3 . . ?
Zn1 O3 H3A 110.7 . . ?
C7 N3 C4 121.0(4) . . ?
C7 N3 Zn1 124.4(3) . . ?
C4 N3 Zn1 113.4(3) . . ?
C9 C8 C13 120.5(4) . . ?
C9 C8 C7 116.3(4) . . ?
C13 C8 C7 123.1(4) . . ?
O2 C13 C8 122.5(4) . . ?
O2 C13 C12 120.6(4) . . ?
C8 C13 C12 117.0(4) . . ?
N3 C4 C5 115.6(4) . . ?
N3 C4 C3 124.9(4) . . ?
C5 C4 C3 119.4(4) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 N2 125.1(4) . . ?
C4 C5 N2 114.8(4) . . ?
N3 C7 C8 126.8(4) . . ?
N3 C7 H7 116.6 . . ?
C8 C7 H7 116.6 . . ?
C2 C1 C6 123.6(4) . . ?
C2 C1 N1 117.0(5) . . ?
C6 C1 N1 119.4(5) . . ?
O1 C28 C27 118.4(5) . . ?
O1 C28 C23 123.9(4) . . ?
C27 C28 C23 117.7(5) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O4 N1 O5 124.9(5) . . ?
O4 N1 C1 119.2(5) . . ?
O5 N1 C1 116.0(5) . . ?
C9 C10 C11 116.1(4) . . ?
C9 C10 C14 123.0(5) . . ?
C11 C10 C14 120.8(5) . . ?
C1 C6 C5 118.1(4) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C24 C23 C28 118.8(4) . . ?
C24 C23 C22 116.4(4) . . ?
C28 C23 C22 124.8(4) . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 C18 122.3(4) . . ?
C13 C12 C18 119.5(4) . . ?
C12 C11 C10 126.0(4) . . ?
C12 C11 H11 117.0 . . ?
C10 C11 H11 117.0 . . ?
C1 C2 C3 118.3(5) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N2 C22 C23 125.7(4) . . ?
N2 C22 H22 117.1 . . ?
C23 C22 H22 117.1 . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C26 C25 121.9(5) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C16 C14 C10 109.9(4) . . ?
C16 C14 C17 111.0(5) . . ?
C10 C14 C17 110.7(4) . . ?
C16 C14 C15 105.9(5) . . ?
C10 C14 C15 112.6(4) . . ?
C17 C14 C15 106.6(5) . . ?
C24 C25 C26 118.1(5) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C25 C24 C23 122.7(5) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C20 C18 C12 109.7(4) . . ?
C20 C18 C19 106.7(4) . . ?
C12 C18 C19 112.2(4) . . ?
C20 C18 C21 110.5(4) . . ?
C12 C18 C21 109.7(4) . . ?
C19 C18 C21 108.0(4) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 . . ?
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 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 C29 132.6(6) . . ?
O3 C30 H30A 104.1 . . ?
C29 C30 H30A 104.1 . . ?
O3 C30 H30B 104.1 . . ?
C29 C30 H30B 104.1 . . ?
H30A C30 H30B 105.5 . . ?

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 Zn1 O1 C28 -139.6(3) . . . . ?
O3 Zn1 O1 C28 116.6(3) . . . . ?
N3 Zn1 O1 C28 -32.7(5) . . . . ?
N2 Zn1 O1 C28 17.8(3) . . . . ?
O1 Zn1 O2 C13 136.5(4) . . . . ?
O3 Zn1 O2 C13 -124.4(4) . . . . ?
N3 Zn1 O2 C13 -20.3(4) . . . . ?
N2 Zn1 O2 C13 27.4(6) . . . . ?
O2 Zn1 N2 C22 98.1(4) . . . . ?
O1 Zn1 N2 C22 -13.3(3) . . . . ?
O3 Zn1 N2 C22 -109.7(3) . . . . ?
N3 Zn1 N2 C22 147.6(4) . . . . ?
O2 Zn1 N2 C5 -72.9(4) . . . . ?
O1 Zn1 N2 C5 175.8(3) . . . . ?
O3 Zn1 N2 C5 79.4(3) . . . . ?
N3 Zn1 N2 C5 -23.3(2) . . . . ?
O2 Zn1 O3 C30 33.4(7) . . . . ?
O1 Zn1 O3 C30 135.2(7) . . . . ?
N3 Zn1 O3 C30 -57.3(7) . . . . ?
N2 Zn1 O3 C30 -135.5(7) . . . . ?
O2 Zn1 N3 C7 18.1(3) . . . . ?
O1 Zn1 N3 C7 -91.4(5) . . . . ?
O3 Zn1 N3 C7 120.2(3) . . . . ?
N2 Zn1 N3 C7 -143.9(4) . . . . ?
O2 Zn1 N3 C4 -174.7(3) . . . . ?
O1 Zn1 N3 C4 75.9(4) . . . . ?
O3 Zn1 N3 C4 -72.6(3) . . . . ?
N2 Zn1 N3 C4 23.3(3) . . . . ?
Zn1 O2 C13 C8 15.5(6) . . . . ?
Zn1 O2 C13 C12 -164.5(3) . . . . ?
C9 C8 C13 O2 -176.4(4) . . . . ?
C7 C8 C13 O2 -1.1(6) . . . . ?
C9 C8 C13 C12 3.7(6) . . . . ?
C7 C8 C13 C12 179.0(4) . . . . ?
C7 N3 C4 C5 147.8(4) . . . . ?
Zn1 N3 C4 C5 -19.9(4) . . . . ?
C7 N3 C4 C3 -35.6(6) . . . . ?
Zn1 N3 C4 C3 156.6(3) . . . . ?
N3 C4 C5 C6 177.1(3) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
N3 C4 C5 N2 -0.6(5) . . . . ?
C3 C4 C5 N2 -177.3(3) . . . . ?
C22 N2 C5 C6 31.5(6) . . . . ?
Zn1 N2 C5 C6 -157.2(3) . . . . ?
C22 N2 C5 C4 -150.9(4) . . . . ?
Zn1 N2 C5 C4 20.3(4) . . . . ?
C4 N3 C7 C8 -179.6(4) . . . . ?
Zn1 N3 C7 C8 -13.2(6) . . . . ?
C9 C8 C7 N3 176.6(4) . . . . ?
C13 C8 C7 N3 1.2(7) . . . . ?
Zn1 O1 C28 C27 164.0(3) . . . . ?
Zn1 O1 C28 C23 -16.3(6) . . . . ?
N3 C4 C3 C2 -177.5(4) . . . . ?
C5 C4 C3 C2 -1.0(6) . . . . ?
C2 C1 N1 O4 6.8(7) . . . . ?
C6 C1 N1 O4 -175.8(4) . . . . ?
C2 C1 N1 O5 -172.9(5) . . . . ?
C6 C1 N1 O5 4.6(7) . . . . ?
C2 C1 C6 C5 -0.3(7) . . . . ?
N1 C1 C6 C5 -177.6(4) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
N2 C5 C6 C1 177.8(4) . . . . ?
C11 C10 C9 C8 -0.7(7) . . . . ?
C14 C10 C9 C8 176.9(4) . . . . ?
C13 C8 C9 C10 -2.0(7) . . . . ?
C7 C8 C9 C10 -177.6(4) . . . . ?
O1 C28 C23 C24 -178.5(4) . . . . ?
C27 C28 C23 C24 1.1(6) . . . . ?
O1 C28 C23 C22 3.5(7) . . . . ?
C27 C28 C23 C22 -176.8(4) . . . . ?
O2 C13 C12 C11 177.4(4) . . . . ?
C8 C13 C12 C11 -2.7(6) . . . . ?
O2 C13 C12 C18 -2.4(6) . . . . ?
C8 C13 C12 C18 177.5(4) . . . . ?
C13 C12 C11 C10 -0.1(7) . . . . ?
C18 C12 C11 C10 179.7(4) . . . . ?
C9 C10 C11 C12 1.8(7) . . . . ?
C14 C10 C11 C12 -175.9(4) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
N1 C1 C2 C3 177.0(4) . . . . ?
C4 C3 C2 C1 1.0(6) . . . . ?
C5 N2 C22 C23 177.7(4) . . . . ?
Zn1 N2 C22 C23 7.6(6) . . . . ?
C24 C23 C22 N2 -177.7(4) . . . . ?
C28 C23 C22 N2 0.3(7) . . . . ?
O1 C28 C27 C26 178.3(4) . . . . ?
C23 C28 C27 C26 -1.4(6) . . . . ?
C28 C27 C26 C25 0.2(7) . . . . ?
C9 C10 C14 C16 -114.5(6) . . . . ?
C11 C10 C14 C16 63.0(7) . . . . ?
C9 C10 C14 C17 122.6(5) . . . . ?
C11 C10 C14 C17 -59.9(6) . . . . ?
C9 C10 C14 C15 3.3(7) . . . . ?
C11 C10 C14 C15 -179.2(5) . . . . ?
C27 C26 C25 C24 1.3(8) . . . . ?
C26 C25 C24 C23 -1.5(7) . . . . ?
C28 C23 C24 C25 0.3(7) . . . . ?
C22 C23 C24 C25 178.5(4) . . . . ?
C11 C12 C18 C20 120.7(5) . . . . ?
C13 C12 C18 C20 -59.5(6) . . . . ?
C11 C12 C18 C19 2.3(7) . . . . ?
C13 C12 C18 C19 -177.9(4) . . . . ?
C11 C12 C18 C21 -117.8(5) . . . . ?
C13 C12 C18 C21 62.0(5) . . . . ?
Zn1 O3 C30 C29 -3.1(16) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.064
