# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1834030'
loop_
_audit_author_name
_audit_author_address
'Cungang Xu' 'Ocean University Of China '
_audit_update_record             
;
2018-04-01 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H29.50 N5.50 O6 Zn'
_chemical_formula_weight         544.39

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.1863(6)
_cell_length_b                   16.2887(12)
_cell_length_c                   17.3750(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.022(7)
_cell_angle_gamma                90.00
_cell_volume                     2567.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31261
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.535

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.41
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_T_max  0.6836
_exptl_absorpt_process_details   sadabs

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33549
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4775
_reflns_number_gt                4362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0656P)²+4.2871P] 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         4775
_refine_ls_number_parameters     336
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.196
_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 0.35542(4) 0.68184(3) 0.23794(2) 0.03214(16) Uani 1 1 d . . .
N1 N 1.1384(4) 0.6016(3) 0.4534(2) 0.0563(11) Uani 1 1 d . . .
H1 H 1.1572 0.5784 0.4116 0.068 Uiso 1 1 calc R . .
N2 N 0.1160(4) 0.4679(2) 0.2290(2) 0.0455(8) Uani 1 1 d . . .
N3 N 0.2755(3) 0.5682(2) 0.24130(18) 0.0374(7) Uani 1 1 d . . .
N4 N 0.0224(4) 0.8412(3) 0.2767(3) 0.0640(12) Uani 1 1 d . . .
N5 N 0.2047(4) 0.7552(2) 0.2766(2) 0.0434(8) Uani 1 1 d . . .
N6 N -0.013(3) -0.007(3) 0.507(2) 0.174(6) Uani 0.50 1 d PDU A -1
H6 H -0.0252 -0.0557 0.4830 0.208 Uiso 0.50 1 d PR A -1
O1 O 0.5194(3) 0.69865(18) 0.32233(16) 0.0406(6) Uani 1 1 d . . .
O2 O 0.6604(3) 0.6179(2) 0.26278(18) 0.0614(9) Uani 1 1 d . . .
O3 O 0.9102(3) 0.7682(2) 0.64458(16) 0.0497(8) Uani 1 1 d . . .
O4 O 0.6921(4) 0.8065(2) 0.5860(2) 0.0646(10) Uani 1 1 d . . .
O5 O 0.7245(11) 0.2049(6) 0.3618(5) 0.198(4) Uani 1 1 d U . .
H5C H 0.8146 0.1970 0.3581 0.238 Uiso 1 1 d R . .
H5D H 0.6738 0.1820 0.3225 0.238 Uiso 1 1 d R . .
O6 O 0.9188(12) 0.6451(9) 0.0195(7) 0.279(5) Uani 1 1 d U . .
H6E H 0.8666 0.6606 0.0531 0.335 Uiso 1 1 d R . .
H6F H 1.0080 0.6576 0.0361 0.335 Uiso 1 1 d R . .
C1 C 0.6406(4) 0.6624(2) 0.3174(2) 0.0342(8) Uani 1 1 d . . .
C2 C 0.8110(4) 0.7715(2) 0.5851(2) 0.0367(8) Uani 1 1 d . . .
C3 C 0.7623(4) 0.6767(2) 0.3849(2) 0.0314(8) Uani 1 1 d . . .
C4 C 0.7361(4) 0.7238(2) 0.4479(2) 0.0307(7) Uani 1 1 d . . .
H4 H 0.6479 0.7524 0.4457 0.037 Uiso 1 1 calc R . .
C5 C 0.8422(4) 0.7278(2) 0.5140(2) 0.0306(7) Uani 1 1 d . . .
C6 C 0.9761(4) 0.6871(2) 0.5159(2) 0.0371(9) Uani 1 1 d . . .
H6A H 1.0467 0.6901 0.5604 0.044 Uiso 1 1 calc R . .
C7 C 1.0056(4) 0.6420(3) 0.4521(2) 0.0375(9) Uani 1 1 d . . .
C8 C 0.8967(4) 0.6373(2) 0.3867(2) 0.0363(8) Uani 1 1 d . . .
H8 H 0.9144 0.6073 0.3435 0.044 Uiso 1 1 calc R . .
C9 C 1.2452(4) 0.5976(3) 0.5225(2) 0.0458(10) Uani 1 1 d . . .
H9A H 1.2000 0.5738 0.5642 0.055 Uiso 1 1 calc R . .
H9B H 1.2770 0.6527 0.5381 0.055 Uiso 1 1 calc R . .
C10 C 1.3775(4) 0.5470(3) 0.5112(2) 0.0362(8) Uani 1 1 d . . .
C11 C 1.5145(4) 0.5831(3) 0.5132(2) 0.0422(9) Uani 1 1 d . . .
H11 H 1.5254 0.6392 0.5220 0.051 Uiso 1 1 calc R . .
C12 C 1.3646(4) 0.4636(3) 0.4977(2) 0.0419(9) Uani 1 1 d . . .
H12 H 1.2733 0.4384 0.4960 0.050 Uiso 1 1 calc R . .
C13 C 0.1572(5) 0.5377(3) 0.1990(3) 0.0489(10) Uani 1 1 d . . .
H13 H 0.1082 0.5618 0.1538 0.059 Uiso 1 1 calc R . .
C14 C 0.3117(4) 0.5148(2) 0.3018(2) 0.0407(9) Uani 1 1 d . . .
H14 H 0.3918 0.5202 0.3415 0.049 Uiso 1 1 calc R . .
C15 C 0.2133(5) 0.4529(3) 0.2950(3) 0.0490(10) Uani 1 1 d . . .
H15 H 0.2121 0.4086 0.3287 0.059 Uiso 1 1 calc R . .
C16 C 0.0854(5) 0.7867(3) 0.2360(3) 0.0549(12) Uani 1 1 d . . .
H16 H 0.0493 0.7724 0.1848 0.066 Uiso 1 1 calc R . .
C17 C 0.2169(5) 0.7905(3) 0.3487(3) 0.0567(12) Uani 1 1 d . . .
H17 H 0.2909 0.7798 0.3905 0.068 Uiso 1 1 calc R . .
C18 C 0.1040(6) 0.8433(4) 0.3492(3) 0.0743(16) Uani 1 1 d . . .
H18 H 0.0855 0.8750 0.3911 0.089 Uiso 1 1 calc R . .
C19 C -0.0128(5) 0.4175(3) 0.1986(3) 0.0615(13) Uani 1 1 d . . .
H19A H 0.0148 0.3600 0.2015 0.074 Uiso 1 1 calc R . .
H19B H -0.0454 0.4311 0.1442 0.074 Uiso 1 1 calc R . .
C20 C -0.1360(5) 0.4312(3) 0.2433(3) 0.0642(14) Uani 1 1 d . . .
H20A H -0.1649 0.4885 0.2397 0.077 Uiso 1 1 calc R . .
H20B H -0.1032 0.4184 0.2978 0.077 Uiso 1 1 calc R . .
C21 C -0.2313(5) 0.8774(3) 0.2881(4) 0.0659(14) Uani 1 1 d . . .
H21A H -0.2033 0.8873 0.3435 0.079 Uiso 1 1 calc R . .
H21B H -0.2587 0.8200 0.2812 0.079 Uiso 1 1 calc R . .
C22 C -0.1051(6) 0.8941(4) 0.2485(4) 0.084(2) Uani 1 1 d . . .
H22A H -0.0765 0.9512 0.2565 0.100 Uiso 1 1 calc R . .
H22B H -0.1341 0.8856 0.1929 0.100 Uiso 1 1 calc R . .
C23 C -0.054(3) 0.0527(13) 0.4370(12) 0.161(7) Uani 0.50 1 d PDU A -1
H23A H -0.0015 0.1035 0.4476 0.241 Uiso 0.50 1 calc PR A -1
H23B H -0.1579 0.0631 0.4292 0.241 Uiso 0.50 1 calc PR A -1
H23C H -0.0273 0.0282 0.3909 0.241 Uiso 0.50 1 calc PR A -1
C24 C 0.150(2) 0.0073(17) 0.5023(16) 0.185(7) Uani 0.50 1 d PDU A -1
H24A H 0.1587 0.0386 0.4564 0.278 Uiso 0.50 1 calc PR A -1
H24B H 0.1985 -0.0447 0.4998 0.278 Uiso 0.50 1 calc PR A -1
H24C H 0.1957 0.0368 0.5476 0.278 Uiso 0.50 1 calc PR A -1


_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 1.950(3) . ?
Zn1 O3 1.950(3) 4_575 ?
Zn1 N3 1.995(3) . ?
Zn1 N5 2.022(3) . ?
N1 C7 1.384(5) . ?
N1 C9 1.429(5) . ?
N1 H1 0.8600 . ?
N2 C13 1.330(6) . ?
N2 C15 1.361(6) . ?
N2 C19 1.468(5) . ?
N3 C13 1.311(5) . ?
N3 C14 1.366(5) . ?
N4 C16 1.324(7) . ?
N4 C18 1.361(7) . ?
N4 C22 1.475(6) . ?
N5 C16 1.311(6) . ?
N5 C17 1.367(6) . ?
N6 C24 1.53(2) . ?
N6 C23 1.56(2) . ?
N6 H6 0.9000 . ?
O1 C1 1.275(5) . ?
O2 C1 1.230(5) . ?
O3 C2 1.267(5) . ?
O3 Zn1 1.950(3) 4_676 ?
O4 C2 1.234(5) . ?
O5 H5C 0.8500 . ?
O5 H5D 0.8500 . ?
O6 H6E 0.8502 . ?
O6 H6F 0.8500 . ?
C1 C3 1.506(5) . ?
C2 C5 1.493(5) . ?
C3 C8 1.387(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(5) . ?
C6 C7 1.391(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.395(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.507(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.380(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.383(6) 3_866 ?
C11 H11 0.9300 . ?
C12 C11 1.383(6) 3_866 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.347(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.348(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.486(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.531(6) 2_445 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.464(7) . ?
C21 C20 1.531(6) 2_455 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O1 Zn1 O3 107.31(12) . 4_575 ?
O1 Zn1 N3 110.64(13) . . ?
O3 Zn1 N3 123.74(13) 4_575 . ?
O1 Zn1 N5 98.96(13) . . ?
O3 Zn1 N5 108.00(14) 4_575 . ?
N3 Zn1 N5 105.34(14) . . ?
C7 N1 C9 121.5(3) . . ?
C7 N1 H1 119.3 . . ?
C9 N1 H1 119.3 . . ?
C13 N2 C15 107.0(4) . . ?
C13 N2 C19 126.8(4) . . ?
C15 N2 C19 126.1(4) . . ?
C13 N3 C14 105.6(3) . . ?
C13 N3 Zn1 127.8(3) . . ?
C14 N3 Zn1 124.6(3) . . ?
C16 N4 C18 106.7(4) . . ?
C16 N4 C22 127.2(5) . . ?
C18 N4 C22 126.0(5) . . ?
C16 N5 C17 105.7(4) . . ?
C16 N5 Zn1 127.7(3) . . ?
C17 N5 Zn1 126.2(3) . . ?
C24 N6 C23 89.0(13) . . ?
C24 N6 H6 99.3 . . ?
C23 N6 H6 100.8 . . ?
C1 O1 Zn1 117.7(2) . . ?
C2 O3 Zn1 114.4(3) . 4_676 ?
H5C O5 H5D 106.9 . . ?
H6E O6 H6F 108.2 . . ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C3 120.7(3) . . ?
O1 C1 C3 115.2(3) . . ?
O4 C2 O3 122.3(4) . . ?
O4 C2 C5 121.0(3) . . ?
O3 C2 C5 116.6(3) . . ?
C8 C3 C4 120.1(3) . . ?
C8 C3 C1 119.7(3) . . ?
C4 C3 C1 120.0(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C2 120.5(3) . . ?
C6 C5 C2 119.4(3) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
N1 C7 C6 121.4(3) . . ?
N1 C7 C8 120.3(3) . . ?
C6 C7 C8 118.3(3) . . ?
C3 C8 C7 121.0(3) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
N1 C9 C10 112.1(3) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C12 C10 C11 118.4(4) . . ?
C12 C10 C9 120.7(4) . . ?
C11 C10 C9 120.9(4) . . ?
C12 C11 C10 120.6(4) 3_866 . ?
C12 C11 H11 119.7 3_866 . ?
C10 C11 H11 119.7 . . ?
C10 C12 C11 121.0(4) . 3_866 ?
C10 C12 H12 119.5 . . ?
C11 C12 H12 119.5 3_866 . ?
N3 C13 N2 111.6(4) . . ?
N3 C13 H13 124.2 . . ?
N2 C13 H13 124.2 . . ?
C15 C14 N3 109.3(4) . . ?
C15 C14 H14 125.3 . . ?
N3 C14 H14 125.3 . . ?
C14 C15 N2 106.4(4) . . ?
C14 C15 H15 126.8 . . ?
N2 C15 H15 126.8 . . ?
N5 C16 N4 112.0(4) . . ?
N5 C16 H16 124.0 . . ?
N4 C16 H16 124.0 . . ?
C18 C17 N5 108.7(4) . . ?
C18 C17 H17 125.6 . . ?
N5 C17 H17 125.6 . . ?
C17 C18 N4 106.9(5) . . ?
C17 C18 H18 126.5 . . ?
N4 C18 H18 126.5 . . ?
N2 C19 C20 111.4(4) . . ?
N2 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 110.9(4) . 2_445 ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 2_445 . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 2_445 . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.7(4) . 2_455 ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 2_455 . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 2_455 . ?
H21A C21 H21B 107.9 . . ?
C21 C22 N4 112.4(5) . . ?
C21 C22 H22A 109.1 . . ?
N4 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
N4 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?

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
O1 Zn1 N3 C13 172.6(4) . . . . ?
O3 Zn1 N3 C13 -58.0(4) 4_575 . . . ?
N5 Zn1 N3 C13 66.6(4) . . . . ?
O1 Zn1 N3 C14 11.1(4) . . . . ?
O3 Zn1 N3 C14 140.4(3) 4_575 . . . ?
N5 Zn1 N3 C14 -94.9(3) . . . . ?
O1 Zn1 N5 C16 160.4(4) . . . . ?
O3 Zn1 N5 C16 48.8(4) 4_575 . . . ?
N3 Zn1 N5 C16 -85.2(4) . . . . ?
O1 Zn1 N5 C17 -10.7(4) . . . . ?
O3 Zn1 N5 C17 -122.3(4) 4_575 . . . ?
N3 Zn1 N5 C17 103.7(4) . . . . ?
O3 Zn1 O1 C1 -66.1(3) 4_575 . . . ?
N3 Zn1 O1 C1 71.6(3) . . . . ?
N5 Zn1 O1 C1 -178.2(3) . . . . ?
Zn1 O1 C1 O2 0.2(5) . . . . ?
Zn1 O1 C1 C3 -179.1(2) . . . . ?
Zn1 O3 C2 O4 2.7(6) 4_676 . . . ?
Zn1 O3 C2 C5 -174.9(3) 4_676 . . . ?
O2 C1 C3 C8 -1.9(6) . . . . ?
O1 C1 C3 C8 177.3(4) . . . . ?
O2 C1 C3 C4 -176.8(4) . . . . ?
O1 C1 C3 C4 2.5(5) . . . . ?
C8 C3 C4 C5 -3.2(6) . . . . ?
C1 C3 C4 C5 171.7(3) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
C3 C4 C5 C2 -174.2(3) . . . . ?
O4 C2 C5 C4 -1.8(6) . . . . ?
O3 C2 C5 C4 175.8(4) . . . . ?
O4 C2 C5 C6 -178.2(4) . . . . ?
O3 C2 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C2 C5 C6 C7 176.4(4) . . . . ?
C9 N1 C7 C6 6.3(7) . . . . ?
C9 N1 C7 C8 -172.8(4) . . . . ?
C5 C6 C7 N1 179.8(4) . . . . ?
C5 C6 C7 C8 -1.2(6) . . . . ?
C4 C3 C8 C7 2.0(6) . . . . ?
C1 C3 C8 C7 -172.8(4) . . . . ?
N1 C7 C8 C3 179.2(4) . . . . ?
C6 C7 C8 C3 0.2(6) . . . . ?
C7 N1 C9 C10 177.2(4) . . . . ?
N1 C9 C10 C12 -66.5(5) . . . . ?
N1 C9 C10 C11 112.9(5) . . . . ?
C12 C10 C11 C12 -0.2(7) . . . 3_866 ?
C9 C10 C11 C12 -179.6(4) . . . 3_866 ?
C11 C10 C12 C11 0.2(7) . . . 3_866 ?
C9 C10 C12 C11 179.6(4) . . . 3_866 ?
C14 N3 C13 N2 -0.1(5) . . . . ?
Zn1 N3 C13 N2 -164.4(3) . . . . ?
C15 N2 C13 N3 0.5(5) . . . . ?
C19 N2 C13 N3 178.5(4) . . . . ?
C13 N3 C14 C15 -0.3(5) . . . . ?
Zn1 N3 C14 C15 164.6(3) . . . . ?
N3 C14 C15 N2 0.6(5) . . . . ?
C13 N2 C15 C14 -0.7(5) . . . . ?
C19 N2 C15 C14 -178.7(4) . . . . ?
C17 N5 C16 N4 1.6(6) . . . . ?
Zn1 N5 C16 N4 -171.0(3) . . . . ?
C18 N4 C16 N5 -2.0(7) . . . . ?
C22 N4 C16 N5 174.2(5) . . . . ?
C16 N5 C17 C18 -0.6(6) . . . . ?
Zn1 N5 C17 C18 172.1(4) . . . . ?
N5 C17 C18 N4 -0.6(7) . . . . ?
C16 N4 C18 C17 1.5(7) . . . . ?
C22 N4 C18 C17 -174.7(5) . . . . ?
C13 N2 C19 C20 -101.2(6) . . . . ?
C15 N2 C19 C20 76.5(6) . . . . ?
N2 C19 C20 C21 -179.1(5) . . . 2_445 ?
C20 C21 C22 N4 -178.5(5) 2_455 . . . ?
C16 N4 C22 C21 117.5(7) . . . . ?
C18 N4 C22 C21 -67.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_24
_database_code_depnum_ccdc_archive 'CCDC 1834033'
loop_
_audit_author_name
_audit_author_address
'Cungang Xu' 'Ocean University Of China '
_audit_update_record             
;
2018-04-01 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H44 N10 O10 Zn2'
_chemical_formula_weight         1195.79

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.7202(6)
_cell_length_b                   23.5966(13)
_cell_length_c                   12.3749(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.874(8)
_cell_angle_gamma                90.00
_cell_volume                     2634.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21723
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7567
_exptl_absorpt_correction_T_max  0.7910
_exptl_absorpt_process_details   sadabs

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33856
_diffrn_reflns_av_R_equivalents  0.1458
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4888
_reflns_number_gt                2748
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0461P)²+1.0203P] 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         4888
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 1.07093(6) 0.16533(2) 0.52784(4) 0.04813(19) Uani 1 1 d . . .
N1 N 0.8553(4) 0.02800(17) 0.6125(3) 0.0518(10) Uani 1 1 d . . .
N2 N 0.9989(4) 0.08744(17) 0.5657(3) 0.0527(10) Uani 1 1 d . . .
N3 N 0.5755(4) -0.15203(16) 1.1576(3) 0.0505(10) Uani 1 1 d . . .
N4 N 0.7331(4) -0.16783(17) 1.3364(3) 0.0531(10) Uani 1 1 d . . .
N5 N 0.4785(5) 0.34637(17) 0.4267(3) 0.0658(12) Uani 1 1 d . . .
H5 H 0.4852 0.3352 0.3627 0.079 Uiso 1 1 calc R . .
O1 O 0.9121(3) 0.21611(14) 0.5244(3) 0.0558(9) Uani 1 1 d . . .
O2 O 0.9745(4) 0.19514(18) 0.7098(3) 0.0803(12) Uani 1 1 d . . .
O3 O 0.6900(4) 0.27930(16) 0.9310(3) 0.0668(10) Uani 1 1 d . . .
O4 O 0.5424(4) 0.35110(14) 0.8571(3) 0.0630(10) Uani 1 1 d . . .
O5 O 0.3840(4) -0.05872(17) 0.7128(3) 0.0726(11) Uani 1 1 d . . .
C1 C 0.8978(6) 0.2212(2) 0.6222(4) 0.0537(13) Uani 1 1 d . . .
C2 C 0.6275(6) 0.3118(2) 0.8487(4) 0.0531(13) Uani 1 1 d . . .
C3 C 0.7762(5) 0.25945(19) 0.6260(4) 0.0441(11) Uani 1 1 d . . .
C4 C 0.7590(5) 0.26857(19) 0.7319(4) 0.0449(11) Uani 1 1 d . . .
H4 H 0.8216 0.2508 0.7993 0.054 Uiso 1 1 calc R . .
C5 C 0.6484(5) 0.30416(19) 0.7356(4) 0.0424(11) Uani 1 1 d . . .
C6 C 0.5563(5) 0.3318(2) 0.6353(4) 0.0497(12) Uani 1 1 d . . .
H6 H 0.4847 0.3570 0.6394 0.060 Uiso 1 1 calc R . .
C7 C 0.5705(6) 0.32210(17) 0.5289(4) 0.0478(11) Uani 1 1 d . . .
C8 C 0.6827(5) 0.28574(19) 0.5275(4) 0.0489(12) Uani 1 1 d . . .
H8 H 0.6944 0.2791 0.4574 0.059 Uiso 1 1 calc R . .
C9 C 0.3715(6) 0.3896(2) 0.4211(4) 0.0622(14) Uani 1 1 d . . .
H9A H 0.3152 0.3776 0.4674 0.075 Uiso 1 1 calc R . .
H9B H 0.3028 0.3933 0.3411 0.075 Uiso 1 1 calc R . .
C10 C 0.4385(5) 0.4465(2) 0.4635(4) 0.0485(12) Uani 1 1 d . . .
C11 C 0.5445(7) 0.4681(2) 0.4294(5) 0.0827(19) Uani 1 1 d . . .
H11 H 0.5772 0.4469 0.3803 0.099 Uiso 1 1 calc R . .
C12 C 0.6060(6) 0.5211(2) 0.4653(5) 0.0763(17) Uani 1 1 d . . .
H12 H 0.6790 0.5345 0.4402 0.092 Uiso 1 1 calc R . .
C13 C 0.8660(5) 0.0781(2) 0.5645(4) 0.0522(13) Uani 1 1 d . . .
H13 H 0.7874 0.1033 0.5339 0.063 Uiso 1 1 calc R . .
C14 C 1.0790(6) 0.0404(2) 0.6166(5) 0.0663(15) Uani 1 1 d . . .
H14 H 1.1784 0.0347 0.6291 0.080 Uiso 1 1 calc R . .
C15 C 0.9933(5) 0.0037(2) 0.6461(4) 0.0607(14) Uani 1 1 d . . .
H15 H 1.0218 -0.0313 0.6821 0.073 Uiso 1 1 calc R . .
C16 C 0.7311(5) 0.0062(2) 0.6334(4) 0.0496(12) Uani 1 1 d . . .
C17 C 0.6207(5) 0.0414(2) 0.6357(4) 0.0570(13) Uani 1 1 d . . .
H17 H 0.6236 0.0799 0.6202 0.068 Uiso 1 1 calc R . .
C18 C 0.5040(6) 0.0193(2) 0.6617(4) 0.0640(15) Uani 1 1 d . . .
H18 H 0.4281 0.0429 0.6630 0.077 Uiso 1 1 calc R . .
C19 C 0.5005(6) -0.0366(3) 0.6849(4) 0.0594(14) Uani 1 1 d . . .
C20 C 0.6088(6) -0.0717(3) 0.6804(5) 0.0821(19) Uani 1 1 d . . .
H20 H 0.6048 -0.1101 0.6955 0.099 Uiso 1 1 calc R . .
C21 C 0.7247(6) -0.0508(2) 0.6538(5) 0.0778(18) Uani 1 1 d . . .
H21 H 0.7980 -0.0751 0.6497 0.093 Uiso 1 1 calc R . .
C22 C 0.7163(5) -0.1480(2) 1.2329(4) 0.0584(14) Uani 1 1 d . . .
H22 H 0.7930 -0.1330 1.2141 0.070 Uiso 1 1 calc R . .
C23 C 0.5960(5) -0.1860(2) 1.3269(4) 0.0538(13) Uani 1 1 d . . .
H23 H 0.5731 -0.2022 1.3866 0.065 Uiso 1 1 calc R . .
C24 C 0.4983(5) -0.1768(2) 1.2172(4) 0.0584(14) Uani 1 1 d . . .
H24 H 0.3979 -0.1857 1.1880 0.070 Uiso 1 1 calc R . .
C25 C 0.5203(5) -0.1290(2) 1.0421(4) 0.0512(12) Uani 1 1 d . . .
C26 C 0.5801(7) -0.0788(2) 1.0250(5) 0.0807(18) Uani 1 1 d . . .
H26 H 0.6503 -0.0603 1.0877 0.097 Uiso 1 1 calc R . .
C27 C 0.5364(7) -0.0558(3) 0.9151(5) 0.086(2) Uani 1 1 d . . .
H27 H 0.5792 -0.0224 0.9029 0.103 Uiso 1 1 calc R . .
C28 C 0.4306(6) -0.0821(2) 0.8247(4) 0.0608(14) Uani 1 1 d . . .
C29 C 0.3664(5) -0.1310(2) 0.8404(4) 0.0614(14) Uani 1 1 d . . .
H29 H 0.2927 -0.1483 0.7780 0.074 Uiso 1 1 calc R . .
C30 C 0.4125(5) -0.1547(2) 0.9509(4) 0.0587(14) Uani 1 1 d . . .
H30 H 0.3697 -0.1882 0.9627 0.070 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 1.942(3) . ?
Zn1 N4 2.017(4) 3_757 ?
Zn1 O4 2.063(3) 4_665 ?
Zn1 N2 2.081(4) . ?
Zn1 O3 2.349(3) 4_665 ?
Zn1 C2 2.533(5) 4_665 ?
N1 C13 1.344(6) . ?
N1 C15 1.373(6) . ?
N1 C16 1.422(6) . ?
N2 C13 1.305(5) . ?
N2 C14 1.367(6) . ?
N3 C22 1.342(6) . ?
N3 C24 1.363(5) . ?
N3 C25 1.434(5) . ?
N4 C22 1.315(5) . ?
N4 C23 1.363(5) . ?
N4 Zn1 2.017(4) 3_757 ?
N5 C7 1.372(6) . ?
N5 C9 1.440(6) . ?
N5 H5 0.8600 . ?
O1 C1 1.274(5) . ?
O2 C1 1.227(5) . ?
O3 C2 1.239(6) . ?
O3 Zn1 2.349(3) 4_566 ?
O4 C2 1.272(6) . ?
O4 Zn1 2.063(3) 4_566 ?
O5 C28 1.400(5) . ?
O5 C19 1.402(6) . ?
C1 C3 1.503(6) . ?
C2 C5 1.498(6) . ?
C2 Zn1 2.533(5) 4_566 ?
C3 C8 1.368(6) . ?
C3 C4 1.398(6) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(6) . ?
C6 C7 1.393(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.499(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.351(7) . ?
C10 C12 1.354(7) 3_666 ?
C11 C12 1.384(7) . ?
C11 H11 0.9300 . ?
C12 C10 1.354(7) 3_666 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.342(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.367(6) . ?
C16 C21 1.374(7) . ?
C17 C18 1.391(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.353(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(7) . ?
C20 C21 1.377(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.354(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.364(6) . ?
C25 C26 1.369(7) . ?
C26 C27 1.376(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.355(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(7) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N4 119.77(15) . 3_757 ?
O1 Zn1 O4 106.91(13) . 4_665 ?
N4 Zn1 O4 125.71(15) 3_757 4_665 ?
O1 Zn1 N2 102.61(15) . . ?
N4 Zn1 N2 97.53(16) 3_757 . ?
O4 Zn1 N2 97.83(14) 4_665 . ?
O1 Zn1 O3 100.62(13) . 4_665 ?
N4 Zn1 O3 85.24(13) 3_757 4_665 ?
O4 Zn1 O3 59.05(13) 4_665 4_665 ?
N2 Zn1 O3 151.30(14) . 4_665 ?
O1 Zn1 C2 106.22(14) . 4_665 ?
N4 Zn1 C2 106.11(16) 3_757 4_665 ?
O4 Zn1 C2 29.96(15) 4_665 4_665 ?
N2 Zn1 C2 125.84(17) . 4_665 ?
O3 Zn1 C2 29.10(13) 4_665 4_665 ?
C13 N1 C15 105.9(4) . . ?
C13 N1 C16 127.5(4) . . ?
C15 N1 C16 126.5(4) . . ?
C13 N2 C14 105.0(4) . . ?
C13 N2 Zn1 124.2(4) . . ?
C14 N2 Zn1 129.7(3) . . ?
C22 N3 C24 106.2(4) . . ?
C22 N3 C25 124.8(4) . . ?
C24 N3 C25 128.7(4) . . ?
C22 N4 C23 105.4(4) . . ?
C22 N4 Zn1 122.5(3) . 3_757 ?
C23 N4 Zn1 132.1(3) . 3_757 ?
C7 N5 C9 123.4(4) . . ?
C7 N5 H5 118.3 . . ?
C9 N5 H5 118.3 . . ?
C1 O1 Zn1 113.8(3) . . ?
C2 O3 Zn1 83.7(3) . 4_566 ?
C2 O4 Zn1 95.9(3) . 4_566 ?
C28 O5 C19 113.4(4) . . ?
O2 C1 O1 123.1(5) . . ?
O2 C1 C3 119.9(4) . . ?
O1 C1 C3 116.9(4) . . ?
O3 C2 O4 121.3(4) . . ?
O3 C2 C5 119.8(5) . . ?
O4 C2 C5 118.9(5) . . ?
O3 C2 Zn1 67.2(3) . 4_566 ?
O4 C2 Zn1 54.1(2) . 4_566 ?
C5 C2 Zn1 173.0(4) . 4_566 ?
C8 C3 C4 119.6(4) . . ?
C8 C3 C1 120.9(4) . . ?
C4 C3 C1 119.5(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 C2 119.0(4) . . ?
C6 C5 C2 120.6(4) . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N5 C7 C8 119.4(4) . . ?
N5 C7 C6 122.8(4) . . ?
C8 C7 C6 117.8(4) . . ?
C3 C8 C7 122.2(4) . . ?
C3 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
N5 C9 C10 114.0(4) . . ?
N5 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N5 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C12 117.1(5) . 3_666 ?
C11 C10 C9 120.8(5) . . ?
C12 C10 C9 122.1(5) 3_666 . ?
C10 C11 C12 121.9(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C10 C12 C11 121.0(5) 3_666 . ?
C10 C12 H12 119.5 3_666 . ?
C11 C12 H12 119.5 . . ?
N2 C13 N1 112.5(4) . . ?
N2 C13 H13 123.7 . . ?
N1 C13 H13 123.7 . . ?
C15 C14 N2 110.2(5) . . ?
C15 C14 H14 124.9 . . ?
N2 C14 H14 124.9 . . ?
C14 C15 N1 106.5(5) . . ?
C14 C15 H15 126.8 . . ?
N1 C15 H15 126.8 . . ?
C17 C16 C21 120.1(5) . . ?
C17 C16 N1 120.7(5) . . ?
C21 C16 N1 119.2(4) . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 O5 120.1(5) . . ?
C20 C19 O5 119.6(5) . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.4(5) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N4 C22 N3 112.0(4) . . ?
N4 C22 H22 124.0 . . ?
N3 C22 H22 124.0 . . ?
C24 C23 N4 109.5(4) . . ?
C24 C23 H23 125.3 . . ?
N4 C23 H23 125.3 . . ?
C23 C24 N3 106.8(4) . . ?
C23 C24 H24 126.6 . . ?
N3 C24 H24 126.6 . . ?
C30 C25 C26 119.8(5) . . ?
C30 C25 N3 122.9(4) . . ?
C26 C25 N3 117.4(5) . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.2(5) . . ?
C27 C28 O5 120.1(5) . . ?
C29 C28 O5 118.7(5) . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C25 C30 C29 120.1(5) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?

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
O1 Zn1 N2 C13 10.5(4) . . . . ?
N4 Zn1 N2 C13 133.4(4) 3_757 . . . ?
O4 Zn1 N2 C13 -98.8(4) 4_665 . . . ?
O3 Zn1 N2 C13 -132.8(4) 4_665 . . . ?
C2 Zn1 N2 C13 -110.4(4) 4_665 . . . ?
O1 Zn1 N2 C14 -155.4(4) . . . . ?
N4 Zn1 N2 C14 -32.6(4) 3_757 . . . ?
O4 Zn1 N2 C14 95.2(4) 4_665 . . . ?
O3 Zn1 N2 C14 61.3(6) 4_665 . . . ?
C2 Zn1 N2 C14 83.6(5) 4_665 . . . ?
N4 Zn1 O1 C1 -41.9(4) 3_757 . . . ?
O4 Zn1 O1 C1 166.9(3) 4_665 . . . ?
N2 Zn1 O1 C1 64.5(4) . . . . ?
O3 Zn1 O1 C1 -132.5(3) 4_665 . . . ?
C2 Zn1 O1 C1 -161.8(3) 4_665 . . . ?
Zn1 O1 C1 O2 -2.0(7) . . . . ?
Zn1 O1 C1 C3 -179.5(3) . . . . ?
Zn1 O3 C2 O4 -1.4(4) 4_566 . . . ?
Zn1 O3 C2 C5 -179.7(4) 4_566 . . . ?
Zn1 O4 C2 O3 1.6(5) 4_566 . . . ?
Zn1 O4 C2 C5 179.9(4) 4_566 . . . ?
O2 C1 C3 C8 -175.4(5) . . . . ?
O1 C1 C3 C8 2.3(7) . . . . ?
O2 C1 C3 C4 5.0(7) . . . . ?
O1 C1 C3 C4 -177.3(4) . . . . ?
C8 C3 C4 C5 -0.3(7) . . . . ?
C1 C3 C4 C5 179.3(4) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C3 C4 C5 C2 177.7(4) . . . . ?
O3 C2 C5 C4 -12.8(7) . . . . ?
O4 C2 C5 C4 168.9(4) . . . . ?
Zn1 C2 C5 C4 169(2) 4_566 . . . ?
O3 C2 C5 C6 166.3(5) . . . . ?
O4 C2 C5 C6 -12.1(7) . . . . ?
Zn1 C2 C5 C6 -12(3) 4_566 . . . ?
C4 C5 C6 C7 2.7(7) . . . . ?
C2 C5 C6 C7 -176.3(4) . . . . ?
C9 N5 C7 C8 -172.2(4) . . . . ?
C9 N5 C7 C6 8.3(7) . . . . ?
C5 C6 C7 N5 177.2(4) . . . . ?
C5 C6 C7 C8 -2.3(7) . . . . ?
C4 C3 C8 C7 0.6(7) . . . . ?
C1 C3 C8 C7 -179.0(4) . . . . ?
N5 C7 C8 C3 -178.8(4) . . . . ?
C6 C7 C8 C3 0.7(7) . . . . ?
C7 N5 C9 C10 73.2(6) . . . . ?
N5 C9 C10 C11 45.9(7) . . . . ?
N5 C9 C10 C12 -135.7(5) . . . 3_666 ?
C12 C10 C11 C12 0.2(10) 3_666 . . . ?
C9 C10 C11 C12 178.7(5) . . . . ?
C10 C11 C12 C10 -0.2(10) . . . 3_666 ?
C14 N2 C13 N1 0.5(6) . . . . ?
Zn1 N2 C13 N1 -168.4(3) . . . . ?
C15 N1 C13 N2 -0.4(6) . . . . ?
C16 N1 C13 N2 175.0(4) . . . . ?
C13 N2 C14 C15 -0.4(6) . . . . ?
Zn1 N2 C14 C15 167.6(3) . . . . ?
N2 C14 C15 N1 0.2(6) . . . . ?
C13 N1 C15 C14 0.1(6) . . . . ?
C16 N1 C15 C14 -175.4(4) . . . . ?
C13 N1 C16 C17 -18.7(7) . . . . ?
C15 N1 C16 C17 155.8(5) . . . . ?
C13 N1 C16 C21 162.8(5) . . . . ?
C15 N1 C16 C21 -22.7(7) . . . . ?
C21 C16 C17 C18 1.5(7) . . . . ?
N1 C16 C17 C18 -177.0(4) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C20 -1.6(8) . . . . ?
C17 C18 C19 O5 179.0(4) . . . . ?
C28 O5 C19 C18 -117.9(5) . . . . ?
C28 O5 C19 C20 62.7(7) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
O5 C19 C20 C21 -179.7(5) . . . . ?
C17 C16 C21 C20 -2.1(8) . . . . ?
N1 C16 C21 C20 176.4(5) . . . . ?
C19 C20 C21 C16 0.9(9) . . . . ?
C23 N4 C22 N3 0.5(6) . . . . ?
Zn1 N4 C22 N3 -177.4(3) 3_757 . . . ?
C24 N3 C22 N4 -0.9(6) . . . . ?
C25 N3 C22 N4 173.5(4) . . . . ?
C22 N4 C23 C24 0.0(6) . . . . ?
Zn1 N4 C23 C24 177.7(4) 3_757 . . . ?
N4 C23 C24 N3 -0.6(6) . . . . ?
C22 N3 C24 C23 0.9(5) . . . . ?
C25 N3 C24 C23 -173.3(5) . . . . ?
C22 N3 C25 C30 145.3(5) . . . . ?
C24 N3 C25 C30 -41.5(7) . . . . ?
C22 N3 C25 C26 -34.9(7) . . . . ?
C24 N3 C25 C26 138.3(5) . . . . ?
C30 C25 C26 C27 -3.0(9) . . . . ?
N3 C25 C26 C27 177.2(5) . . . . ?
C25 C26 C27 C28 2.1(10) . . . . ?
C26 C27 C28 C29 0.0(9) . . . . ?
C26 C27 C28 O5 179.2(5) . . . . ?
C19 O5 C28 C27 40.8(7) . . . . ?
C19 O5 C28 C29 -139.9(5) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
O5 C28 C29 C30 179.7(4) . . . . ?
C26 C25 C30 C29 1.8(8) . . . . ?
N3 C25 C30 C29 -178.3(4) . . . . ?
C28 C29 C30 C25 0.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_25
_database_code_depnum_ccdc_archive 'CCDC 1834032'
loop_
_audit_author_name
_audit_author_address
'Cungang Xu' 'Ocean University Of China '
_audit_update_record             
;
2018-04-01 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H52 N10 O12 Zn2'
_chemical_formula_weight         1139.78

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.8216(4)
_cell_length_b                   17.2271(9)
_cell_length_c                   18.3510(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.417(7)
_cell_angle_gamma                90.00
_cell_volume                     2723.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22911
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7445
_exptl_absorpt_correction_T_max  0.7702
_exptl_absorpt_process_details   sadabs

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36094
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5071
_reflns_number_gt                3160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0746P)²+1.9663P] 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         5071
_refine_ls_number_parameters     343
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1786
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34531(8) 0.29949(4) 0.30537(3) 0.0486(2) Uani 1 1 d . . .
N1 N 0.0617(7) 0.1972(3) 0.4287(3) 0.0637(14) Uani 1 1 d . . .
N2 N 0.1792(6) 0.2473(3) 0.3477(3) 0.0521(13) Uani 1 1 d . . .
N3 N 0.1268(10) 0.4953(5) 0.2068(4) 0.108(3) Uani 1 1 d . . .
N4 N 0.2782(6) 0.4061(3) 0.2676(3) 0.0626(15) Uani 1 1 d . . .
N5 N 1.1515(5) 0.4000(3) 0.5419(3) 0.0555(14) Uani 1 1 d . . .
H5 H 1.2176 0.4004 0.5838 0.067 Uiso 1 1 calc R . .
O1 O 0.5076(5) 0.2904(3) 0.3955(2) 0.0605(12) Uani 1 1 d . . .
O2 O 0.6543(5) 0.3643(3) 0.3409(2) 0.0617(12) Uani 1 1 d . . .
O3 O 0.6594(5) 0.2430(3) 0.6683(2) 0.0763(15) Uani 1 1 d . . .
O4 O 0.9034(4) 0.2589(3) 0.7240(2) 0.0592(12) Uani 1 1 d . . .
O5 O 0.3501(5) 0.2607(3) 0.6042(3) 0.0888(17) Uani 1 1 d . . .
H5C H 0.4465 0.2560 0.6229 0.107 Uiso 1 1 d R . .
H5D H 0.3001 0.2374 0.6325 0.107 Uiso 1 1 d R . .
O6 O 0.1968(8) 0.1826(5) 0.6993(3) 0.169(4) Uani 1 1 d . . .
H6C H 0.2097 0.1609 0.7418 0.202 Uiso 1 1 d R . .
H6D H 0.1144 0.2096 0.6931 0.202 Uiso 1 1 d R . .
C1 C 0.6302(7) 0.3292(4) 0.3961(3) 0.0527(16) Uani 1 1 d . . .
C2 C 0.7916(7) 0.2656(4) 0.6672(3) 0.0543(17) Uani 1 1 d . . .
C3 C 0.7489(6) 0.3301(3) 0.4684(3) 0.0429(14) Uani 1 1 d . . .
C4 C 0.7154(6) 0.2977(4) 0.5318(3) 0.0447(13) Uani 1 1 d . . .
H4 H 0.6197 0.2744 0.5303 0.054 Uiso 1 1 calc R . .
C5 C 0.8269(6) 0.3006(4) 0.5981(3) 0.0444(13) Uani 1 1 d . . .
C6 C 0.9677(6) 0.3349(4) 0.5998(3) 0.0475(15) Uani 1 1 d . . .
H6 H 1.0409 0.3365 0.6446 0.057 Uiso 1 1 calc R . .
C7 C 1.0038(6) 0.3672(3) 0.5369(3) 0.0427(14) Uani 1 1 d . . .
C8 C 0.8932(6) 0.3640(3) 0.4703(3) 0.0473(15) Uani 1 1 d . . .
H8 H 0.9157 0.3845 0.4269 0.057 Uiso 1 1 calc R . .
C9 C 1.1912(7) 0.4327(4) 0.4771(3) 0.0510(15) Uani 1 1 d . . .
H9A H 1.1157 0.4724 0.4572 0.061 Uiso 1 1 calc R . .
H9B H 1.1842 0.3924 0.4396 0.061 Uiso 1 1 calc R . .
C10 C 1.3511(6) 0.4679(3) 0.4908(3) 0.0442(14) Uani 1 1 d . . .
C11 C 1.4658(7) 0.4524(4) 0.5532(4) 0.067(2) Uani 1 1 d . . .
H11 H 1.4440 0.4202 0.5903 0.080 Uiso 1 1 calc R . .
C12 C 1.6125(7) 0.4841(4) 0.5613(3) 0.0581(17) Uani 1 1 d . . .
H12 H 1.6880 0.4721 0.6035 0.070 Uiso 1 1 calc R . .
C13 C 0.1933(8) 0.2274(3) 0.4178(3) 0.0536(16) Uani 1 1 d . . .
H13 H 0.2830 0.2336 0.4547 0.064 Uiso 1 1 calc R . .
C14 C 0.0310(8) 0.2279(4) 0.3130(4) 0.070(2) Uani 1 1 d . . .
H14 H -0.0127 0.2351 0.2626 0.084 Uiso 1 1 calc R . .
C15 C -0.0413(9) 0.1966(5) 0.3633(4) 0.079(2) Uani 1 1 d . . .
H15 H -0.1427 0.1782 0.3546 0.095 Uiso 1 1 calc R . .
C16 C 0.0366(11) 0.1669(4) 0.4997(4) 0.085(2) Uani 1 1 d U . .
H16A H -0.0559 0.1906 0.5105 0.102 Uiso 1 1 calc R . .
H16B H 0.1238 0.1815 0.5392 0.102 Uiso 1 1 calc R . .
C17 C 0.0189(9) 0.0808(4) 0.4996(4) 0.0706(19) Uani 1 1 d U . .
C18 C 0.0791(14) 0.0326(6) 0.4565(6) 0.126(3) Uani 1 1 d U . .
H18 H 0.1364 0.0536 0.4243 0.151 Uiso 1 1 calc R . .
C19 C 0.0603(13) -0.0477(5) 0.4573(5) 0.119(3) Uani 1 1 d U . .
H19 H 0.1057 -0.0782 0.4261 0.143 Uiso 1 1 calc R . .
C20 C 0.1345(10) 0.4258(6) 0.2368(4) 0.093(3) Uani 1 1 d . . .
H20 H 0.0487 0.3943 0.2364 0.111 Uiso 1 1 calc R . .
C21 C 0.3656(11) 0.4680(5) 0.2556(4) 0.088(2) Uani 1 1 d . . .
H21 H 0.4729 0.4720 0.2713 0.105 Uiso 1 1 calc R . .
C22 C 0.2730(14) 0.5216(6) 0.2182(5) 0.106(3) Uani 1 1 d . . .
H22 H 0.3039 0.5692 0.2024 0.127 Uiso 1 1 calc R . .
C23 C -0.0097(13) 0.5293(7) 0.1583(7) 0.148(4) Uani 1 1 d U . .
H23A H -0.0111 0.5849 0.1665 0.177 Uiso 1 1 calc R . .
H23B H -0.1031 0.5073 0.1698 0.177 Uiso 1 1 calc R . .
C24 C -0.0055(12) 0.5122(7) 0.0744(7) 0.134(4) Uani 1 1 d U . .
C25 C -0.0178(12) 0.5745(7) 0.0263(7) 0.137(4) Uani 1 1 d U . .
H25 H -0.0314 0.6245 0.0428 0.165 Uiso 1 1 calc R . .
C26 C -0.0094(13) 0.5610(7) -0.0473(7) 0.137(4) Uani 1 1 d U . .
H26 H -0.0140 0.6031 -0.0794 0.164 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 1.947(4) . ?
Zn1 O4 1.958(4) 4_565 ?
Zn1 N4 2.007(6) . ?
Zn1 N2 2.013(5) . ?
N1 C13 1.326(8) . ?
N1 C15 1.339(8) . ?
N1 C16 1.465(8) . ?
N2 C13 1.310(7) . ?
N2 C14 1.367(8) . ?
N3 C20 1.312(10) . ?
N3 C22 1.340(12) . ?
N3 C23 1.458(11) . ?
N4 C20 1.316(9) . ?
N4 C21 1.362(9) . ?
N5 C7 1.405(7) . ?
N5 C9 1.425(7) . ?
N5 H5 0.8600 . ?
O1 C1 1.270(7) . ?
O2 C1 1.236(7) . ?
O3 C2 1.234(6) . ?
O4 C2 1.277(6) . ?
O4 Zn1 1.958(4) 4_666 ?
O5 H5C 0.8500 . ?
O5 H5D 0.8500 . ?
O6 H6C 0.8500 . ?
O6 H6D 0.8500 . ?
C1 C3 1.503(7) . ?
C2 C5 1.496(8) . ?
C3 C4 1.378(7) . ?
C3 C8 1.394(7) . ?
C4 C5 1.391(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(8) . ?
C6 C7 1.379(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.506(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.353(8) 3_866 ?
C10 C11 1.381(8) . ?
C11 C12 1.383(8) . ?
C11 H11 0.9300 . ?
C12 C10 1.353(8) 3_866 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.344(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.492(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C19 1.294(10) 3_556 ?
C17 C18 1.334(11) . ?
C18 C19 1.392(12) . ?
C18 H18 0.9300 . ?
C19 C17 1.294(10) 3_556 ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.323(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.576(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C26 1.372(17) 3_565 ?
C24 C25 1.378(12) . ?
C25 C26 1.389(16) . ?
C25 H25 0.9300 . ?
C26 C24 1.372(17) 3_565 ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 109.95(17) . 4_565 ?
O1 Zn1 N4 118.4(2) . . ?
O4 Zn1 N4 108.2(2) 4_565 . ?
O1 Zn1 N2 95.68(18) . . ?
O4 Zn1 N2 113.37(19) 4_565 . ?
N4 Zn1 N2 110.9(2) . . ?
C13 N1 C15 108.4(5) . . ?
C13 N1 C16 125.3(6) . . ?
C15 N1 C16 126.2(7) . . ?
C13 N2 C14 105.9(5) . . ?
C13 N2 Zn1 124.9(4) . . ?
C14 N2 Zn1 129.2(4) . . ?
C20 N3 C22 106.4(8) . . ?
C20 N3 C23 125.7(9) . . ?
C22 N3 C23 126.9(9) . . ?
C20 N4 C21 104.8(7) . . ?
C20 N4 Zn1 124.8(6) . . ?
C21 N4 Zn1 129.6(5) . . ?
C7 N5 C9 119.7(5) . . ?
C7 N5 H5 120.1 . . ?
C9 N5 H5 120.1 . . ?
C1 O1 Zn1 115.7(4) . . ?
C2 O4 Zn1 112.7(4) . 4_666 ?
H5C O5 H5D 108.3 . . ?
H6C O6 H6D 107.7 . . ?
O2 C1 O1 123.2(5) . . ?
O2 C1 C3 120.5(6) . . ?
O1 C1 C3 116.3(5) . . ?
O3 C2 O4 121.6(5) . . ?
O3 C2 C5 120.8(5) . . ?
O4 C2 C5 117.6(5) . . ?
C4 C3 C8 120.6(5) . . ?
C4 C3 C1 120.4(5) . . ?
C8 C3 C1 119.0(5) . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 C2 120.5(5) . . ?
C4 C5 C2 119.4(5) . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.3(5) . . ?
C6 C7 N5 119.1(5) . . ?
C8 C7 N5 122.6(5) . . ?
C7 C8 C3 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
N5 C9 C10 114.2(5) . . ?
N5 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N5 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C12 C10 C11 117.4(5) 3_866 . ?
C12 C10 C9 119.0(5) 3_866 . ?
C11 C10 C9 123.5(5) . . ?
C10 C11 C12 120.9(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C10 C12 C11 121.6(6) 3_866 . ?
C10 C12 H12 119.2 3_866 . ?
C11 C12 H12 119.2 . . ?
N2 C13 N1 110.4(6) . . ?
N2 C13 H13 124.8 . . ?
N1 C13 H13 124.8 . . ?
C15 C14 N2 108.9(6) . . ?
C15 C14 H14 125.5 . . ?
N2 C14 H14 125.5 . . ?
N1 C15 C14 106.4(6) . . ?
N1 C15 H15 126.8 . . ?
C14 C15 H15 126.8 . . ?
N1 C16 C17 112.9(6) . . ?
N1 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N1 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C19 C17 C18 115.1(8) 3_556 . ?
C19 C17 C16 120.5(7) 3_556 . ?
C18 C17 C16 124.4(7) . . ?
C17 C18 C19 123.3(8) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C17 C19 C18 121.7(8) 3_556 . ?
C17 C19 H19 119.2 3_556 . ?
C18 C19 H19 119.2 . . ?
N3 C20 N4 111.9(8) . . ?
N3 C20 H20 124.0 . . ?
N4 C20 H20 124.0 . . ?
C22 C21 N4 108.8(9) . . ?
C22 C21 H21 125.6 . . ?
N4 C21 H21 125.6 . . ?
C21 C22 N3 108.1(9) . . ?
C21 C22 H22 125.9 . . ?
N3 C22 H22 125.9 . . ?
N3 C23 C24 109.3(9) . . ?
N3 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N3 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C26 C24 C25 118.9(13) 3_565 . ?
C26 C24 C23 123.4(10) 3_565 . ?
C25 C24 C23 117.7(13) . . ?
C24 C25 C26 118.7(12) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C24 C26 C25 122.4(10) 3_565 . ?
C24 C26 H26 118.8 3_565 . ?
C25 C26 H26 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
O1 Zn1 N2 C13 7.7(5) . . . . ?
O4 Zn1 N2 C13 122.3(5) 4_565 . . . ?
N4 Zn1 N2 C13 -115.7(5) . . . . ?
O1 Zn1 N2 C14 -175.1(6) . . . . ?
O4 Zn1 N2 C14 -60.4(6) 4_565 . . . ?
N4 Zn1 N2 C14 61.6(6) . . . . ?
O1 Zn1 N4 C20 -143.1(6) . . . . ?
O4 Zn1 N4 C20 91.0(6) 4_565 . . . ?
N2 Zn1 N4 C20 -34.0(6) . . . . ?
O1 Zn1 N4 C21 49.3(7) . . . . ?
O4 Zn1 N4 C21 -76.6(6) 4_565 . . . ?
N2 Zn1 N4 C21 158.4(6) . . . . ?
O4 Zn1 O1 C1 74.0(5) 4_565 . . . ?
N4 Zn1 O1 C1 -51.1(5) . . . . ?
N2 Zn1 O1 C1 -168.6(5) . . . . ?
Zn1 O1 C1 O2 -7.3(8) . . . . ?
Zn1 O1 C1 C3 173.2(4) . . . . ?
Zn1 O4 C2 O3 6.1(9) 4_666 . . . ?
Zn1 O4 C2 C5 -172.7(4) 4_666 . . . ?
O2 C1 C3 C4 173.3(6) . . . . ?
O1 C1 C3 C4 -7.2(9) . . . . ?
O2 C1 C3 C8 -6.8(9) . . . . ?
O1 C1 C3 C8 172.7(6) . . . . ?
C8 C3 C4 C5 1.0(9) . . . . ?
C1 C3 C4 C5 -179.1(6) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C3 C4 C5 C2 180.0(6) . . . . ?
O3 C2 C5 C6 171.2(6) . . . . ?
O4 C2 C5 C6 -10.0(9) . . . . ?
O3 C2 C5 C4 -8.9(10) . . . . ?
O4 C2 C5 C4 169.9(6) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C2 C5 C6 C7 179.6(6) . . . . ?
C5 C6 C7 C8 -0.3(9) . . . . ?
C5 C6 C7 N5 -178.6(6) . . . . ?
C9 N5 C7 C6 179.1(5) . . . . ?
C9 N5 C7 C8 1.0(9) . . . . ?
C6 C7 C8 C3 1.2(9) . . . . ?
N5 C7 C8 C3 179.4(5) . . . . ?
C4 C3 C8 C7 -1.6(9) . . . . ?
C1 C3 C8 C7 178.5(5) . . . . ?
C7 N5 C9 C10 178.3(5) . . . . ?
N5 C9 C10 C12 -164.7(6) . . . 3_866 ?
N5 C9 C10 C11 17.1(9) . . . . ?
C12 C10 C11 C12 -0.9(11) 3_866 . . . ?
C9 C10 C11 C12 177.4(6) . . . . ?
C10 C11 C12 C10 0.9(12) . . . 3_866 ?
C14 N2 C13 N1 -0.5(7) . . . . ?
Zn1 N2 C13 N1 177.3(4) . . . . ?
C15 N1 C13 N2 0.7(8) . . . . ?
C16 N1 C13 N2 178.3(6) . . . . ?
C13 N2 C14 C15 0.1(8) . . . . ?
Zn1 N2 C14 C15 -177.6(5) . . . . ?
C13 N1 C15 C14 -0.6(9) . . . . ?
C16 N1 C15 C14 -178.2(7) . . . . ?
N2 C14 C15 N1 0.3(9) . . . . ?
C13 N1 C16 C17 -110.2(8) . . . . ?
C15 N1 C16 C17 67.0(10) . . . . ?
N1 C16 C17 C19 -153.1(9) . . . 3_556 ?
N1 C16 C17 C18 26.2(13) . . . . ?
C19 C17 C18 C19 -0.4(19) 3_556 . . . ?
C16 C17 C18 C19 -179.7(10) . . . . ?
C17 C18 C19 C17 0(2) . . . 3_556 ?
C22 N3 C20 N4 0.5(11) . . . . ?
C23 N3 C20 N4 169.5(9) . . . . ?
C21 N4 C20 N3 0.0(10) . . . . ?
Zn1 N4 C20 N3 -170.1(6) . . . . ?
C20 N4 C21 C22 -0.5(9) . . . . ?
Zn1 N4 C21 C22 168.9(6) . . . . ?
N4 C21 C22 N3 0.9(11) . . . . ?
C20 N3 C22 C21 -0.8(11) . . . . ?
C23 N3 C22 C21 -169.7(10) . . . . ?
C20 N3 C23 C24 -92.7(12) . . . . ?
C22 N3 C23 C24 74.0(14) . . . . ?
N3 C23 C24 C26 54.2(15) . . . 3_565 ?
N3 C23 C24 C25 -126.0(10) . . . . ?
C26 C24 C25 C26 -2.2(19) 3_565 . . . ?
C23 C24 C25 C26 178.0(10) . . . . ?
C24 C25 C26 C24 2.2(19) . . . 3_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_22
_database_code_depnum_ccdc_archive 'CCDC 1834031'
loop_
_audit_author_name
_audit_author_address
'Cungang Xu' 'Ocean University Of China '
_audit_update_record             
;
2018-04-06 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-06
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H20 N7 O5 Zn, H O'
_chemical_formula_sum            'C28 H21 N7 O6 Zn'
_chemical_formula_weight         616.89
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.1986(7)
_cell_length_b                   24.7507(16)
_cell_length_c                   12.2660(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.586(8)
_cell_angle_gamma                90.00
_cell_volume                     2596.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      3.045
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.6775
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            corlorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32170
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4134
_reflns_number_total             4815
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0405P)²+1.2826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0773
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 1.05063(3) 0.664834(10) 0.485502(19) 0.03235(9) Uani 1 1 d U . .
N1 N 0.73232(19) 0.53426(7) 0.38753(14) 0.0324(4) Uani 1 1 d . . .
N2 N 0.9232(2) 0.59279(7) 0.44096(15) 0.0370(4) Uani 1 1 d . . .
N3 N -0.0912(2) 0.34391(7) -0.16003(15) 0.0378(4) Uani 1 1 d . . .
N5 N 1.5662(3) 0.64522(8) 1.08980(16) 0.0481(5) Uani 1 1 d . . .
H5 H 1.6421 0.6540 1.1532 0.058 Uiso 1 1 calc R . .
N7 N -0.2453(3) 0.31239(9) -0.33086(19) 0.0562(6) Uani 1 1 d . . .
N8 N 0.9721(2) 0.54866(8) 0.39430(19) 0.0487(5) Uani 1 1 d . . .
O2 O 1.76756(19) 0.80284(8) 0.80269(14) 0.0548(5) Uani 1 1 d . . .
O3 O 1.26066(19) 0.71485(7) 0.58550(13) 0.0509(4) Uani 1 1 d U . .
O4 O 1.19273(17) 0.64189(6) 0.65520(13) 0.0438(4) Uani 1 1 d U . .
O5 O 0.15166(18) 0.43550(7) 0.28462(13) 0.0474(4) Uani 1 1 d . . .
C1 C 1.7798(2) 0.77692(8) 0.89154(18) 0.0353(5) Uani 1 1 d . . .
C2 C 1.2844(2) 0.68136(9) 0.66693(18) 0.0352(5) Uani 1 1 d . . .
C3 C 1.6589(2) 0.73589(8) 0.88780(17) 0.0316(4) Uani 1 1 d . . .
C4 C 1.5346(2) 0.72613(8) 0.78240(17) 0.0314(4) Uani 1 1 d . . .
H4 H 1.5285 0.7445 0.7147 0.038 Uiso 1 1 calc R . .
C5 C 1.4209(2) 0.68910(8) 0.77920(17) 0.0306(4) Uani 1 1 d . . .
C6 C 1.4299(2) 0.66082(8) 0.87982(18) 0.0343(4) Uani 1 1 d . . .
H6 H 1.3542 0.6352 0.8762 0.041 Uiso 1 1 calc R . .
C7 C 1.5528(2) 0.67095(8) 0.98631(17) 0.0338(4) Uani 1 1 d . . .
C8 C 1.6664(2) 0.70862(8) 0.98836(17) 0.0344(5) Uani 1 1 d . . .
H8 H 1.7488 0.7156 1.0585 0.041 Uiso 1 1 calc R . .
C9 C 1.4577(3) 0.60441(9) 1.0948(2) 0.0442(5) Uani 1 1 d . . .
H9A H 1.3522 0.6172 1.0525 0.053 Uiso 1 1 calc R . .
H9B H 1.4694 0.5991 1.1759 0.053 Uiso 1 1 calc R . .
C10 C 1.4793(2) 0.55060(8) 1.04382(18) 0.0357(5) Uani 1 1 d . . .
C11 C 1.6254(3) 0.52894(10) 1.0697(2) 0.0498(6) Uani 1 1 d . . .
H11 H 1.7123 0.5482 1.1175 0.060 Uiso 1 1 calc R . .
C12 C 1.6470(3) 0.47918(10) 1.0267(2) 0.0478(6) Uani 1 1 d . . .
H12 H 1.7476 0.4657 1.0455 0.057 Uiso 1 1 calc R . .
C13 C 0.7816(3) 0.58321(9) 0.43598(18) 0.0370(5) Uani 1 1 d . . .
H13 H 0.7226 0.6068 0.4621 0.044 Uiso 1 1 calc R . .
C14 C 0.8566(3) 0.51478(10) 0.3642(2) 0.0471(6) Uani 1 1 d . . .
H14 H 0.8583 0.4812 0.3307 0.057 Uiso 1 1 calc R . .
C15 C 0.5820(2) 0.50958(8) 0.36138(17) 0.0320(4) Uani 1 1 d . . .
C16 C 0.4610(2) 0.53778(8) 0.37567(18) 0.0361(5) Uani 1 1 d . . .
H16 H 0.4761 0.5732 0.4030 0.043 Uiso 1 1 calc R . .
C17 C 0.3168(2) 0.51310(9) 0.34899(18) 0.0376(5) Uani 1 1 d . . .
H17 H 0.2346 0.5318 0.3585 0.045 Uiso 1 1 calc R . .
C18 C 0.2959(3) 0.46073(9) 0.30833(18) 0.0375(5) Uani 1 1 d . . .
C19 C 0.4171(3) 0.43270(9) 0.2949(2) 0.0468(6) Uani 1 1 d . . .
H19 H 0.4021 0.3973 0.2678 0.056 Uiso 1 1 calc R . .
C20 C 0.5608(3) 0.45697(9) 0.3215(2) 0.0440(5) Uani 1 1 d . . .
H20 H 0.6431 0.4380 0.3127 0.053 Uiso 1 1 calc R . .
C21 C -0.0227(3) 0.35038(11) -0.2391(2) 0.0466(6) Uani 1 1 d . . .
H21 H 0.0752 0.3658 -0.2227 0.056 Uiso 1 1 calc R . .
C22 C -0.2296(3) 0.31976(11) -0.2220(2) 0.0542(7) Uani 1 1 d . . .
H22 H -0.3037 0.3098 -0.1907 0.065 Uiso 1 1 calc R . .
C23 C -0.0344(2) 0.36633(9) -0.04448(18) 0.0363(5) Uani 1 1 d . . .
C24 C 0.0304(3) 0.41715(10) -0.0314(2) 0.0477(6) Uani 1 1 d . . .
H24 H 0.0310 0.4361 -0.0968 0.057 Uiso 1 1 calc R . .
C25 C 0.0943(3) 0.44001(10) 0.0782(2) 0.0483(6) Uani 1 1 d . . .
H25 H 0.1407 0.4739 0.0876 0.058 Uiso 1 1 calc R . .
C26 C 0.0889(2) 0.41234(9) 0.17344(19) 0.0379(5) Uani 1 1 d . . .
C27 C 0.0181(3) 0.36245(9) 0.16069(19) 0.0420(5) Uani 1 1 d . . .
H27 H 0.0115 0.3448 0.2256 0.050 Uiso 1 1 calc R . .
C28 C -0.0432(3) 0.33875(9) 0.0509(2) 0.0399(5) Uani 1 1 d . . .
H28 H -0.0895 0.3048 0.0414 0.048 Uiso 1 1 calc R . .
O6 O 0.4452(2) 0.33745(7) 0.48552(19) 0.0680(5) Uani 1 1 d . . .
H6A H 0.5351 0.3259 0.5284 0.102 Uiso 1 1 d R . .
N4 N -0.1110(2) 0.33230(8) -0.34066(15) 0.0410(4) Uani 1 1 d . . .
O1 O 1.89232(17) 0.78358(6) 0.98962(13) 0.0422(4) 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
Zn1 N2 2.0930(18) . ?
Zn1 O3 2.2418(16) . ?
Zn1 O4 2.0885(15) . ?
Zn1 C2 2.494(2) . ?
Zn1 N4 2.0485(18) 3_665 ?
Zn1 O1 1.9513(15) 4_475 ?
N1 C13 1.352(3) . ?
N1 C14 1.365(3) . ?
N1 C15 1.436(3) . ?
N2 N8 1.383(3) . ?
N2 C13 1.304(3) . ?
N3 C21 1.346(3) . ?
N3 C22 1.358(3) . ?
N3 C23 1.430(3) . ?
N5 H5 0.8600 . ?
N5 C7 1.385(3) . ?
N5 C9 1.437(3) . ?
N7 C22 1.303(3) . ?
N7 N4 1.375(3) . ?
N8 C14 1.296(3) . ?
O2 C1 1.234(3) . ?
O3 C2 1.254(3) . ?
O4 C2 1.264(3) . ?
O5 C18 1.397(3) . ?
O5 C26 1.394(2) . ?
C1 C3 1.495(3) . ?
C1 O1 1.276(2) . ?
C2 C5 1.496(3) . ?
C3 C4 1.396(3) . ?
C3 C8 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 C6 1.394(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(3) . ?
C7 C8 1.394(3) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.515(3) . ?
C10 C11 1.372(3) . ?
C10 C12 1.379(3) 3_867 ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C12 C10 1.379(3) 3_867 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.378(3) . ?
C15 C20 1.379(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(3) . ?
C18 C19 1.374(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 N4 1.291(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(3) . ?
C23 C28 1.382(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(3) . ?
C26 C27 1.378(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9300 . ?
O6 H6A 0.8500 . ?
N4 Zn1 2.0485(18) 3_665 ?
O1 Zn1 1.9513(15) 4_676 ?

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
N2 Zn1 O3 154.21(7) . . ?
N2 Zn1 C2 126.07(7) . . ?
O3 Zn1 C2 30.10(6) . . ?
O4 Zn1 N2 96.52(7) . . ?
O4 Zn1 O3 60.49(6) . . ?
O4 Zn1 C2 30.39(7) . . ?
N4 Zn1 N2 96.18(7) 3_665 . ?
N4 Zn1 O3 90.07(7) 3_665 . ?
N4 Zn1 O4 127.15(7) 3_665 . ?
N4 Zn1 C2 110.38(7) 3_665 . ?
O1 Zn1 N2 102.28(7) 4_475 . ?
O1 Zn1 O3 97.22(7) 4_475 . ?
O1 Zn1 O4 110.58(6) 4_475 . ?
O1 Zn1 C2 106.03(6) 4_475 . ?
O1 Zn1 N4 116.29(7) 4_475 3_665 ?
C13 N1 C14 103.74(18) . . ?
C13 N1 C15 128.22(18) . . ?
C14 N1 C15 127.97(17) . . ?
N8 N2 Zn1 123.02(13) . . ?
C13 N2 Zn1 128.42(15) . . ?
C13 N2 N8 107.96(17) . . ?
C21 N3 C22 103.90(19) . . ?
C21 N3 C23 124.81(18) . . ?
C22 N3 C23 130.59(19) . . ?
C7 N5 H5 118.9 . . ?
C7 N5 C9 122.23(18) . . ?
C9 N5 H5 118.9 . . ?
C22 N7 N4 105.98(19) . . ?
C14 N8 N2 105.79(18) . . ?
C2 O3 Zn1 86.17(13) . . ?
C2 O4 Zn1 92.86(13) . . ?
C26 O5 C18 114.05(16) . . ?
O2 C1 C3 120.07(18) . . ?
O2 C1 O1 123.0(2) . . ?
O1 C1 C3 116.93(18) . . ?
O3 C2 Zn1 63.73(11) . . ?
O3 C2 O4 120.47(18) . . ?
O3 C2 C5 119.34(19) . . ?
O4 C2 Zn1 56.74(10) . . ?
O4 C2 C5 120.18(19) . . ?
C5 C2 Zn1 176.81(17) . . ?
C4 C3 C1 119.51(18) . . ?
C8 C3 C1 120.72(17) . . ?
C8 C3 C4 119.74(19) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.66(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C2 118.80(18) . . ?
C4 C5 C6 120.69(18) . . ?
C6 C5 C2 120.47(19) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.04(19) . . ?
C7 C6 H6 120.0 . . ?
N5 C7 C6 122.8(2) . . ?
N5 C7 C8 118.54(18) . . ?
C8 C7 C6 118.64(18) . . ?
C3 C8 C7 121.21(18) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N5 C9 H9A 108.8 . . ?
N5 C9 H9B 108.8 . . ?
N5 C9 C10 113.69(19) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 C12 117.6(2) . 3_867 ?
C12 C10 C9 121.4(2) 3_867 . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C12 C11 120.7(2) 3_867 . ?
C10 C12 H12 119.7 3_867 . ?
C11 C12 H12 119.7 . . ?
N1 C13 H13 124.7 . . ?
N2 C13 N1 110.56(19) . . ?
N2 C13 H13 124.7 . . ?
N1 C14 H14 124.0 . . ?
N8 C14 N1 111.9(2) . . ?
N8 C14 H14 124.0 . . ?
C16 C15 N1 120.82(18) . . ?
C16 C15 C20 120.53(19) . . ?
C20 C15 N1 118.65(18) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.62(19) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 O5 119.5(2) . . ?
C19 C18 O5 120.0(2) . . ?
C19 C18 C17 120.5(2) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
N3 C21 H21 124.5 . . ?
N4 C21 N3 111.0(2) . . ?
N4 C21 H21 124.5 . . ?
N3 C22 H22 124.4 . . ?
N7 C22 N3 111.3(2) . . ?
N7 C22 H22 124.4 . . ?
C24 C23 N3 117.05(19) . . ?
C24 C23 C28 120.7(2) . . ?
C28 C23 N3 122.23(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 O5 119.8(2) . . ?
C25 C26 C27 121.0(2) . . ?
C27 C26 O5 119.20(19) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(2) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 119.0(2) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
N7 N4 Zn1 128.83(14) . 3_665 ?
C21 N4 Zn1 123.35(15) . 3_665 ?
C21 N4 N7 107.82(18) . . ?
C1 O1 Zn1 114.45(13) . 4_676 ?

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
Zn1 N2 N8 C14 -172.05(16) . . . . ?
Zn1 N2 C13 N1 171.12(13) . . . . ?
Zn1 O3 C2 O4 -0.1(2) . . . . ?
Zn1 O3 C2 C5 -179.02(17) . . . . ?
Zn1 O4 C2 O3 0.1(2) . . . . ?
Zn1 O4 C2 C5 179.02(16) . . . . ?
Zn1 C2 C5 C4 -177(100) . . . . ?
Zn1 C2 C5 C6 1(3) . . . . ?
N1 C15 C16 C17 179.56(18) . . . . ?
N1 C15 C20 C19 -179.4(2) . . . . ?
N2 Zn1 O3 C2 -29.3(2) . . . . ?
N2 Zn1 O4 C2 167.51(12) . . . . ?
N2 Zn1 C2 O3 164.71(12) . . . . ?
N2 Zn1 C2 O4 -15.41(15) . . . . ?
N2 Zn1 C2 C5 -31(3) . . . . ?
N2 N8 C14 N1 0.5(3) . . . . ?
N3 C21 N4 Zn1 179.44(15) . . . 3_665 ?
N3 C21 N4 N7 -0.3(3) . . . . ?
N3 C23 C24 C25 -176.8(2) . . . . ?
N3 C23 C28 C27 178.3(2) . . . . ?
N5 C7 C8 C3 -179.6(2) . . . . ?
N5 C9 C10 C11 44.6(3) . . . . ?
N5 C9 C10 C12 -137.6(2) . . . 3_867 ?
N8 N2 C13 N1 -0.1(2) . . . . ?
O2 C1 C3 C4 1.8(3) . . . . ?
O2 C1 C3 C8 -176.4(2) . . . . ?
O2 C1 O1 Zn1 -3.5(3) . . . 4_676 ?
O3 Zn1 N2 N8 -61.5(2) . . . . ?
O3 Zn1 N2 C13 128.46(19) . . . . ?
O3 Zn1 O4 C2 -0.07(12) . . . . ?
O3 Zn1 C2 O4 179.9(2) . . . . ?
O3 Zn1 C2 C5 164(3) . . . . ?
O3 C2 C5 C4 -13.0(3) . . . . ?
O3 C2 C5 C6 164.7(2) . . . . ?
O4 Zn1 N2 N8 -87.00(17) . . . . ?
O4 Zn1 N2 C13 102.99(19) . . . . ?
O4 Zn1 O3 C2 0.07(12) . . . . ?
O4 Zn1 C2 O3 -179.9(2) . . . . ?
O4 Zn1 C2 C5 -15(3) . . . . ?
O4 C2 C5 C4 168.10(19) . . . . ?
O4 C2 C5 C6 -14.2(3) . . . . ?
O5 C18 C19 C20 -178.1(2) . . . . ?
O5 C26 C27 C28 -179.3(2) . . . . ?
C1 C3 C4 C5 -178.61(18) . . . . ?
C1 C3 C8 C7 178.89(19) . . . . ?
C2 Zn1 N2 N8 -79.22(18) . . . . ?
C2 Zn1 N2 C13 110.77(19) . . . . ?
C2 C5 C6 C7 -175.81(18) . . . . ?
C3 C1 O1 Zn1 177.12(14) . . . 4_676 ?
C3 C4 C5 C2 176.83(18) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C3 C8 C7 0.7(3) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C5 C6 C7 N5 178.4(2) . . . . ?
C5 C6 C7 C8 -1.5(3) . . . . ?
C6 C7 C8 C3 0.2(3) . . . . ?
C7 N5 C9 C10 74.5(3) . . . . ?
C8 C3 C4 C5 -0.4(3) . . . . ?
C9 N5 C7 C6 2.5(3) . . . . ?
C9 N5 C7 C8 -177.6(2) . . . . ?
C9 C10 C11 C12 178.1(2) . . . . ?
C10 C11 C12 C10 -0.3(4) . . . 3_867 ?
C12 C10 C11 C12 0.3(4) 3_867 . . . ?
C13 N1 C14 N8 -0.6(3) . . . . ?
C13 N1 C15 C16 5.9(3) . . . . ?
C13 N1 C15 C20 -174.2(2) . . . . ?
C13 N2 N8 C14 -0.3(3) . . . . ?
C14 N1 C13 N2 0.4(2) . . . . ?
C14 N1 C15 C16 -170.8(2) . . . . ?
C14 N1 C15 C20 9.2(3) . . . . ?
C15 N1 C13 N2 -176.89(18) . . . . ?
C15 N1 C14 N8 176.7(2) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C15 C20 C19 0.6(3) . . . . ?
C16 C17 C18 O5 178.25(19) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 O5 C26 C25 -43.2(3) . . . . ?
C18 O5 C26 C27 138.7(2) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C20 C15 C16 C17 -0.4(3) . . . . ?
C21 N3 C22 N7 -0.5(3) . . . . ?
C21 N3 C23 C24 37.2(3) . . . . ?
C21 N3 C23 C28 -142.7(2) . . . . ?
C22 N3 C21 N4 0.4(3) . . . . ?
C22 N3 C23 C24 -131.5(3) . . . . ?
C22 N3 C23 C28 48.5(4) . . . . ?
C22 N7 N4 Zn1 -179.71(19) . . . 3_665 ?
C22 N7 N4 C21 0.0(3) . . . . ?
C23 N3 C21 N4 -170.8(2) . . . . ?
C23 N3 C22 N7 170.1(2) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C24 C23 C28 C27 -1.7(3) . . . . ?
C24 C25 C26 O5 -179.2(2) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C25 C26 C27 C28 2.6(4) . . . . ?
C26 O5 C18 C17 128.4(2) . . . . ?
C26 O5 C18 C19 -53.9(3) . . . . ?
C26 C27 C28 C23 -1.2(3) . . . . ?
C28 C23 C24 C25 3.2(4) . . . . ?
N4 Zn1 N2 N8 41.59(17) 3_665 . . . ?
N4 Zn1 N2 C13 -128.42(19) 3_665 . . . ?
N4 Zn1 O3 C2 -133.81(13) 3_665 . . . ?
N4 Zn1 O4 C2 64.66(15) 3_665 . . . ?
N4 Zn1 C2 O3 50.34(14) 3_665 . . . ?
N4 Zn1 C2 O4 -129.78(13) 3_665 . . . ?
N4 Zn1 C2 C5 -145(3) 3_665 . . . ?
N4 N7 C22 N3 0.3(3) . . . . ?
O1 Zn1 N2 N8 160.24(16) 4_475 . . . ?
O1 Zn1 N2 C13 -9.8(2) 4_475 . . . ?
O1 Zn1 O3 C2 109.67(13) 4_475 . . . ?
O1 Zn1 O4 C2 -86.73(13) 4_475 . . . ?
O1 Zn1 C2 O3 -76.41(14) 4_475 . . . ?
O1 Zn1 C2 O4 103.47(13) 4_475 . . . ?
O1 Zn1 C2 C5 88(3) 4_475 . . . ?
O1 C1 C3 C4 -178.83(19) . . . . ?
O1 C1 C3 C8 3.0(3) . . . . ?

