# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1882563'
loop_
_audit_author_name
_audit_author_address
1
;1
China
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 N2 O6 Zn'
_chemical_formula_weight         560.86

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4437(18)
_cell_length_b                   12.112(2)
_cell_length_c                   12.277(2)
_cell_angle_alpha                89.884(6)
_cell_angle_beta                 79.464(7)
_cell_angle_gamma                68.789(6)
_cell_volume                     1283.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3201
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.004
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14860
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4496
_reflns_number_gt                3706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4496
_refine_ls_number_parameters     343
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.016
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3734(3) 1.3142(2) 0.3796(2) 0.0503(7) Uani 1 1 d . . . . .
H1 H -0.4083 1.3200 0.3129 0.060 Uiso 1 1 calc R U . . .
C2 C -0.3287(4) 1.3950(3) 0.4245(3) 0.0639(9) Uani 1 1 d . . . . .
H2 H -0.3265 1.4653 0.3948 0.077 Uiso 1 1 calc R U . . .
C3 C -0.3089(3) 1.2518(2) 0.5319(2) 0.0424(6) Uani 1 1 d . . . . .
H3 H -0.2904 1.2058 0.5922 0.051 Uiso 1 1 calc R U . . .
C4 C -0.2375(4) 1.4139(3) 0.6026(3) 0.0627(8) Uani 1 1 d . . . . .
H4A H -0.1965 1.3589 0.6567 0.075 Uiso 1 1 calc R U . . .
H4B H -0.3264 1.4797 0.6418 0.075 Uiso 1 1 calc R U . . .
C5 C 0.0193(4) 1.3828(2) 0.4824(3) 0.0569(8) Uani 1 1 d . . . . .
H5 H 0.0324 1.3037 0.4699 0.068 Uiso 1 1 calc R U . . .
C6 C -0.1164(3) 1.4596(3) 0.5475(2) 0.0506(7) Uani 1 1 d . . . . .
C7 C -0.1356(3) 1.5780(2) 0.5644(3) 0.0559(8) Uani 1 1 d . . . . .
H7 H -0.2268 1.6308 0.6073 0.067 Uiso 1 1 calc R U . . .
C8 C -0.2863(3) 0.8518(2) 0.35052(18) 0.0313(5) Uani 1 1 d . . . . .
C9 C -0.1651(3) 0.7517(2) 0.27660(18) 0.0303(5) Uani 1 1 d . . . . .
C10 C -0.1635(3) 0.6374(2) 0.2865(2) 0.0368(6) Uani 1 1 d . . . . .
H10 H -0.2413 0.6250 0.3374 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0513(3) 0.5425(2) 0.2237(2) 0.0411(6) Uani 1 1 d . . . . .
H11 H -0.0534 0.4666 0.2315 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0663(3) 0.5601(2) 0.1477(2) 0.0367(6) Uani 1 1 d . . . . .
C13 C 0.0652(3) 0.6732(2) 0.1339(2) 0.0420(6) Uani 1 1 d . . . . .
H13 H 0.1415 0.6857 0.0815 0.050 Uiso 1 1 calc R U . . .
C14 C -0.0494(3) 0.7677(2) 0.1981(2) 0.0390(6) Uani 1 1 d . . . . .
H14 H -0.0493 0.8439 0.1887 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3084(3) 0.4693(2) 0.0223(2) 0.0503(7) Uani 1 1 d . . . . .
H15A H 0.3508 0.5165 0.0604 0.060 Uiso 1 1 calc R U . . .
H15B H 0.2792 0.5077 -0.0440 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4256(3) 0.3466(2) -0.0082(2) 0.0456(7) Uani 1 1 d . . . . .
C17 C 0.4250(4) 0.2816(3) -0.0991(3) 0.1103(17) Uani 1 1 d . U . . .
H17 H 0.3530 0.3149 -0.1439 0.132 Uiso 1 1 calc R U . . .
C18 C 0.5290(6) 0.1684(4) -0.1245(4) 0.147(2) Uani 1 1 d . U . . .
H18 H 0.5255 0.1249 -0.1855 0.176 Uiso 1 1 calc R U . . .
C19 C 0.6386(4) 0.1177(3) -0.0615(3) 0.0914(13) Uani 1 1 d . U . . .
H19 H 0.7111 0.0414 -0.0812 0.110 Uiso 1 1 calc R U . . .
C20 C 0.6408(3) 0.1802(2) 0.0311(2) 0.0404(6) Uani 1 1 d . . . . .
C21 C 0.5340(3) 0.2940(2) 0.0552(2) 0.0390(6) Uani 1 1 d . . . . .
H21 H 0.5354 0.3372 0.1173 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7551(3) 0.1248(2) 0.1039(2) 0.0481(7) Uani 1 1 d . . . . .
H22A H 0.7014 0.1275 0.1797 0.058 Uiso 1 1 calc R U . . .
H22B H 0.8146 0.0424 0.0783 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9653(3) 0.1579(2) 0.1636(2) 0.0342(6) Uani 1 1 d . . . . .
C24 C 0.9681(3) 0.0814(2) 0.2481(2) 0.0361(6) Uani 1 1 d . . . . .
H24 H 0.8939 0.0468 0.2627 0.043 Uiso 1 1 calc R U . . .
C25 C 1.0820(3) 0.0574(2) 0.31023(19) 0.0354(6) Uani 1 1 d . . . . .
H25 H 1.0833 0.0061 0.3669 0.042 Uiso 1 1 calc R U . . .
C26 C 1.1943(3) 0.10676(19) 0.29131(19) 0.0319(5) Uani 1 1 d . . . . .
C27 C 1.1902(3) 0.1837(2) 0.20613(19) 0.0358(6) Uani 1 1 d . . . . .
H27 H 1.2644 0.2183 0.1919 0.043 Uiso 1 1 calc R U . . .
C28 C 1.0768(3) 0.2090(2) 0.1427(2) 0.0386(6) Uani 1 1 d . . . . .
H28 H 1.0752 0.2603 0.0860 0.046 Uiso 1 1 calc R U . . .
C29 C 1.3165(3) 0.0769(2) 0.35989(19) 0.0352(6) Uani 1 1 d . . . . .
N1 N -0.3597(2) 1.22288(16) 0.44713(16) 0.0325(5) Uani 1 1 d . . . . .
N2 N -0.2874(3) 1.35344(19) 0.52150(18) 0.0472(6) Uani 1 1 d . . . . .
O1 O -0.28473(19) 0.95487(14) 0.34021(13) 0.0397(4) Uani 1 1 d . . . . .
O2 O -0.38258(19) 0.82601(15) 0.41975(14) 0.0428(4) Uani 1 1 d . . . . .
O3 O 0.1772(2) 0.45909(15) 0.09296(16) 0.0509(5) Uani 1 1 d . . . . .
O4 O 0.85557(19) 0.18984(15) 0.09884(15) 0.0474(5) Uani 1 1 d . . . . .
O5 O 1.40962(19) 0.13076(15) 0.34719(14) 0.0422(4) Uani 1 1 d . . . . .
O6 O 1.3186(2) -0.00151(15) 0.42745(15) 0.0481(5) Uani 1 1 d . . . . .
Zn1 Zn -0.43672(3) 1.08765(2) 0.45058(2) 0.02761(10) 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
C1 C2 1.352(4) . ?
C1 N1 1.363(3) . ?
C1 H1 0.9300 . ?
C2 N2 1.360(3) . ?
C2 H2 0.9300 . ?
C3 N1 1.319(3) . ?
C3 N2 1.321(3) . ?
C3 H3 0.9300 . ?
C4 N2 1.474(3) . ?
C4 C6 1.498(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C7 1.381(4) 2_586 ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(4) . ?
C7 C5 1.381(4) 2_586 ?
C7 H7 0.9300 . ?
C8 O2 1.253(3) . ?
C8 O1 1.259(3) . ?
C8 C9 1.492(3) . ?
C9 C10 1.384(3) . ?
C9 C14 1.388(3) . ?
C10 C11 1.365(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9300 . ?
C12 O3 1.366(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.378(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O3 1.422(3) . ?
C15 C16 1.495(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.370(3) . ?
C16 C17 1.370(4) . ?
C17 C18 1.362(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(3) . ?
C20 C22 1.496(3) . ?
C21 H21 0.9300 . ?
C22 O4 1.430(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O4 1.366(3) . ?
C23 C24 1.388(3) . ?
C23 C28 1.389(3) . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(3) . ?
C26 C29 1.491(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O6 1.257(3) . ?
C29 O5 1.260(3) . ?
N1 Zn1 2.0160(18) . ?
O1 Zn1 2.0273(17) . ?
O2 Zn1 2.0644(17) 2_476 ?
O5 Zn1 2.0279(16) 1_745 ?
O6 Zn1 2.0828(16) 2_666 ?
Zn1 O5 2.0279(16) 1_365 ?
Zn1 O2 2.0644(17) 2_476 ?
Zn1 O6 2.0829(16) 2_666 ?
Zn1 Zn1 2.9502(6) 2_476 ?

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
C2 C1 N1 109.6(2) . . ?
C2 C1 H1 125.2 . . ?
N1 C1 H1 125.2 . . ?
C1 C2 N2 106.5(2) . . ?
C1 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
N1 C3 N2 112.5(2) . . ?
N1 C3 H3 123.8 . . ?
N2 C3 H3 123.8 . . ?
N2 C4 C6 111.7(2) . . ?
N2 C4 H4A 109.3 . . ?
C6 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C6 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C7 C5 C6 120.9(3) 2_586 . ?
C7 C5 H5 119.6 2_586 . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 C4 120.1(3) . . ?
C7 C6 C4 120.8(3) . . ?
C5 C7 C6 120.0(3) 2_586 . ?
C5 C7 H7 120.0 2_586 . ?
C6 C7 H7 120.0 . . ?
O2 C8 O1 124.7(2) . . ?
O2 C8 C9 116.6(2) . . ?
O1 C8 C9 118.73(19) . . ?
C10 C9 C14 117.7(2) . . ?
C10 C9 C8 120.0(2) . . ?
C14 C9 C8 122.4(2) . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
O3 C12 C13 125.1(2) . . ?
O3 C12 C11 115.0(2) . . ?
C13 C12 C11 119.8(2) . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
O3 C15 C16 107.4(2) . . ?
O3 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
O3 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C21 C16 C17 117.7(3) . . ?
C21 C16 C15 121.5(2) . . ?
C17 C16 C15 120.8(3) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 118.0(2) . . ?
C19 C20 C22 120.6(3) . . ?
C21 C20 C22 121.3(2) . . ?
C16 C21 C20 122.9(2) . . ?
C16 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
O4 C22 C20 108.0(2) . . ?
O4 C22 H22A 110.1 . . ?
C20 C22 H22A 110.1 . . ?
O4 C22 H22B 110.1 . . ?
C20 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
O4 C23 C24 123.9(2) . . ?
O4 C23 C28 116.24(19) . . ?
C24 C23 C28 119.9(2) . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 122.3(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 118.1(2) . . ?
C25 C26 C29 120.3(2) . . ?
C27 C26 C29 121.6(2) . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
O6 C29 O5 124.4(2) . . ?
O6 C29 C26 116.7(2) . . ?
O5 C29 C26 118.9(2) . . ?
C3 N1 C1 104.7(2) . . ?
C3 N1 Zn1 121.57(15) . . ?
C1 N1 Zn1 132.43(17) . . ?
C3 N2 C2 106.7(2) . . ?
C3 N2 C4 126.7(2) . . ?
C2 N2 C4 126.5(2) . . ?
C8 O1 Zn1 118.42(15) . . ?
C8 O2 Zn1 137.20(16) . 2_476 ?
C12 O3 C15 117.99(19) . . ?
C23 O4 C22 118.13(17) . . ?
C29 O5 Zn1 114.96(14) . 1_745 ?
C29 O6 Zn1 140.99(17) . 2_666 ?
N1 Zn1 O1 108.56(7) . . ?
N1 Zn1 O5 104.61(7) . 1_365 ?
O1 Zn1 O5 90.81(7) . 1_365 ?
N1 Zn1 O2 91.40(7) . 2_476 ?
O1 Zn1 O2 159.49(6) . 2_476 ?
O5 Zn1 O2 88.59(7) 1_365 2_476 ?
N1 Zn1 O6 95.17(7) . 2_666 ?
O1 Zn1 O6 87.64(7) . 2_666 ?
O5 Zn1 O6 159.58(7) 1_365 2_666 ?
O2 Zn1 O6 85.84(7) 2_476 2_666 ?
N1 Zn1 Zn1 157.39(6) . 2_476 ?
O1 Zn1 Zn1 87.47(5) . 2_476 ?
O5 Zn1 Zn1 90.61(5) 1_365 2_476 ?
O2 Zn1 Zn1 72.04(5) 2_476 2_476 ?
O6 Zn1 Zn1 68.99(5) 2_666 2_476 ?

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
N1 C1 C2 N2 -0.3(4) . . . . ?
C7 C5 C6 C7 0.8(5) 2_586 . . . ?
C7 C5 C6 C4 -176.7(3) 2_586 . . . ?
N2 C4 C6 C5 -56.3(4) . . . . ?
N2 C4 C6 C7 126.3(3) . . . . ?
C5 C6 C7 C5 -0.8(5) . . . 2_586 ?
C4 C6 C7 C5 176.7(3) . . . 2_586 ?
O2 C8 C9 C10 0.2(3) . . . . ?
O1 C8 C9 C10 179.7(2) . . . . ?
O2 C8 C9 C14 -178.5(2) . . . . ?
O1 C8 C9 C14 1.0(3) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
C8 C9 C10 C11 -177.4(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 O3 176.8(2) . . . . ?
C10 C11 C12 C13 -2.3(4) . . . . ?
O3 C12 C13 C14 -176.8(2) . . . . ?
C11 C12 C13 C14 2.2(4) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C10 C9 C14 C13 -1.5(4) . . . . ?
C8 C9 C14 C13 177.3(2) . . . . ?
O3 C15 C16 C21 -89.4(3) . . . . ?
O3 C15 C16 C17 88.6(4) . . . . ?
C21 C16 C17 C18 0.2(7) . . . . ?
C15 C16 C17 C18 -177.9(5) . . . . ?
C16 C17 C18 C19 -1.4(9) . . . . ?
C17 C18 C19 C20 2.2(8) . . . . ?
C18 C19 C20 C21 -1.8(6) . . . . ?
C18 C19 C20 C22 177.4(4) . . . . ?
C17 C16 C21 C20 0.2(4) . . . . ?
C15 C16 C21 C20 178.3(2) . . . . ?
C19 C20 C21 C16 0.6(4) . . . . ?
C22 C20 C21 C16 -178.6(2) . . . . ?
C19 C20 C22 O4 115.9(3) . . . . ?
C21 C20 C22 O4 -65.0(3) . . . . ?
O4 C23 C24 C25 -178.4(2) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C24 C25 C26 C29 -179.2(2) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C29 C26 C27 C28 179.2(2) . . . . ?
C26 C27 C28 C23 0.1(4) . . . . ?
O4 C23 C28 C27 178.5(2) . . . . ?
C24 C23 C28 C27 -0.1(4) . . . . ?
C25 C26 C29 O6 5.8(3) . . . . ?
C27 C26 C29 O6 -173.6(2) . . . . ?
C25 C26 C29 O5 -174.1(2) . . . . ?
C27 C26 C29 O5 6.5(3) . . . . ?
N2 C3 N1 C1 -1.1(3) . . . . ?
N2 C3 N1 Zn1 -169.74(17) . . . . ?
C2 C1 N1 C3 0.8(3) . . . . ?
C2 C1 N1 Zn1 167.7(2) . . . . ?
N1 C3 N2 C2 0.9(3) . . . . ?
N1 C3 N2 C4 177.5(3) . . . . ?
C1 C2 N2 C3 -0.3(3) . . . . ?
C1 C2 N2 C4 -176.9(3) . . . . ?
C6 C4 N2 C3 135.9(3) . . . . ?
C6 C4 N2 C2 -48.2(4) . . . . ?
O2 C8 O1 Zn1 5.2(3) . . . . ?
C9 C8 O1 Zn1 -174.18(14) . . . . ?
O1 C8 O2 Zn1 -4.7(4) . . . 2_476 ?
C9 C8 O2 Zn1 174.70(15) . . . 2_476 ?
C13 C12 O3 C15 5.0(4) . . . . ?
C11 C12 O3 C15 -174.0(2) . . . . ?
C16 C15 O3 C12 168.4(2) . . . . ?
C24 C23 O4 C22 -12.1(4) . . . . ?
C28 C23 O4 C22 169.4(2) . . . . ?
C20 C22 O4 C23 177.0(2) . . . . ?
O6 C29 O5 Zn1 -2.7(3) . . . 1_745 ?
C26 C29 O5 Zn1 177.15(15) . . . 1_745 ?
O5 C29 O6 Zn1 2.0(4) . . . 2_666 ?
C26 C29 O6 Zn1 -177.81(17) . . . 2_666 ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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 1882565'
loop_
_audit_author_name
_audit_author_address
1
;1
China
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 N2 O6 Zn'
_chemical_formula_weight         560.86

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2538(19)
_cell_length_b                   12.411(3)
_cell_length_c                   12.462(3)
_cell_angle_alpha                90.280(7)
_cell_angle_beta                 100.334(7)
_cell_angle_gamma                110.730(6)
_cell_volume                     1313.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2127
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.981
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15282
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4567
_reflns_number_gt                3818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.0234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4567
_refine_ls_number_parameters     424
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7830(4) 0.8480(3) 0.3580(2) 0.0337(7) Uani 1 1 d . . . . .
C2 C 0.6662(4) 0.7500(3) 0.2835(2) 0.0341(7) Uani 1 1 d . . . . .
C3 C 0.5500(4) 0.7637(3) 0.2040(3) 0.0456(9) Uani 1 1 d . . . . .
H3 H 0.5473 0.8373 0.1946 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4379(4) 0.6712(3) 0.1385(3) 0.0496(9) Uani 1 1 d . . . . .
H4 H 0.3615 0.6827 0.0852 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4400(4) 0.5615(3) 0.1525(3) 0.0413(8) Uani 1 1 d . . . . .
C6 C 0.5592(4) 0.5464(3) 0.2293(3) 0.0452(9) Uani 1 1 d . . . . .
H6 H 0.5645 0.4733 0.2368 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6685(4) 0.6391(3) 0.2935(3) 0.0411(8) Uani 1 1 d . . . . .
H7 H 0.7466 0.6277 0.3454 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1967(4) 0.4691(3) 0.0271(3) 0.0574(10) Uani 1 1 d . . . . .
H8A H 0.2251 0.5070 -0.0380 0.069 Uiso 1 1 calc R U . . .
H8B H 0.1490 0.5125 0.0643 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0846(4) 0.3477(4) -0.0029(3) 0.0548(10) Uani 1 1 d . . . . .
C10 C 0.0986(7) 0.2836(5) -0.0872(5) 0.137(3) Uani 1 1 d . U . . .
H10 H 0.1753 0.3171 -0.1284 0.165 Uiso 1 1 calc R U . . .
C11 C 0.0007(8) 0.1702(6) -0.1118(6) 0.152(3) Uani 1 1 d . U . . .
H11 H 0.0145 0.1272 -0.1678 0.183 Uiso 1 1 calc R U . . .
C12 C -0.1167(6) 0.1200(5) -0.0552(5) 0.122(3) Uani 1 1 d . U . . .
H12 H -0.1855 0.0444 -0.0747 0.146 Uiso 1 1 calc R U . . .
C13 C -0.1323(4) 0.1815(3) 0.0304(3) 0.0472(9) Uani 1 1 d . . . . .
C14 C -0.0305(4) 0.2947(3) 0.0551(3) 0.0441(8) Uani 1 1 d . . . . .
H14 H -0.0406 0.3366 0.1136 0.053 Uiso 1 1 calc R U . . .
C15 C -0.2516(4) 0.1254(3) 0.0985(3) 0.0509(9) Uani 1 1 d . . . . .
H15A H -0.3060 0.0446 0.0734 0.061 Uiso 1 1 calc R U . . .
H15B H -0.1999 0.1299 0.1742 0.061 Uiso 1 1 calc R U . . .
C16 C -0.4732(4) 0.1493(3) 0.1545(3) 0.0398(8) Uani 1 1 d . . . . .
C17 C -0.5863(4) 0.2003(3) 0.1379(3) 0.0454(9) Uani 1 1 d . . . . .
H17 H -0.5846 0.2528 0.0847 0.054 Uiso 1 1 calc R U . . .
C18 C -0.7010(4) 0.1725(3) 0.2008(3) 0.0423(8) Uani 1 1 d . . . . .
H18 H -0.7775 0.2059 0.1888 0.051 Uiso 1 1 calc R U . . .
C19 C -0.7044(4) 0.0953(3) 0.2819(3) 0.0353(7) Uani 1 1 d . . . . .
C20 C -0.5908(4) 0.0461(3) 0.2959(3) 0.0433(8) Uani 1 1 d . . . . .
H20 H -0.5920 -0.0062 0.3492 0.052 Uiso 1 1 calc R U . . .
C21 C -0.4754(4) 0.0716(3) 0.2337(3) 0.0430(8) Uani 1 1 d . . . . .
H21 H -0.4002 0.0371 0.2449 0.052 Uiso 1 1 calc R U . . .
C22 C -0.8238(4) 0.0669(3) 0.3537(3) 0.0378(8) Uani 1 1 d . . . . .
O1 O 0.7759(3) 0.94706(19) 0.34793(19) 0.0451(6) Uani 1 1 d . . . . .
O2 O 0.8824(3) 0.8259(2) 0.42794(19) 0.0457(6) Uani 1 1 d . . . . .
O3 O 0.3326(3) 0.4626(2) 0.0974(2) 0.0577(7) Uani 1 1 d . . . . .
O4 O -0.3614(3) 0.1826(2) 0.0901(2) 0.0518(7) Uani 1 1 d . . . . .
O5 O -0.9215(3) 0.1179(2) 0.34259(19) 0.0477(6) Uani 1 1 d . . . . .
O6 O -0.8179(3) -0.0053(2) 0.4232(2) 0.0504(6) Uani 1 1 d . . . . .
Zn1 Zn 0.93062(4) 1.08282(3) 0.45077(3) 0.03035(14) Uani 1 1 d . . . . .
N1 N 0.850(3) 1.220(3) 0.442(2) 0.031(3) Uani 0.5 1 d . U P A -1
N2 N 0.7810(8) 1.3512(5) 0.5091(5) 0.0469(15) Uani 0.5 1 d . . P A -1
C23 C 0.871(2) 1.305(2) 0.389(2) 0.057(6) Uani 0.5 1 d . . P A -1
H23 H 0.9135 1.3077 0.3266 0.068 Uiso 0.5 1 calc R U P A -1
C24 C 0.8356(13) 1.3884(12) 0.4194(12) 0.071(4) Uani 0.5 1 d . . P A -1
H24 H 0.8453 1.4574 0.3872 0.085 Uiso 0.5 1 calc R U P A -1
C25 C 0.7913(9) 1.2468(7) 0.5214(6) 0.0424(19) Uani 0.5 1 d . . P A -1
H25 H 0.7610 1.2004 0.5778 0.051 Uiso 0.5 1 calc R U P A -1
N4 N 0.3334(7) 1.7155(5) 0.5378(5) 0.0404(13) Uani 0.5 1 d . . P A -1
C27 C 0.588(2) 1.4421(19) 0.5289(18) 0.038(4) Uani 0.5 1 d D . P A -1
C26 C 0.7188(11) 1.4089(8) 0.5825(7) 0.064(2) Uani 0.5 1 d D . P A -1
H26A H 0.6838 1.3577 0.6389 0.077 Uiso 0.5 1 calc R U P A -1
H26B H 0.8037 1.4777 0.6183 0.077 Uiso 0.5 1 calc R U P A -1
C28 C 0.4583(13) 1.3605(8) 0.4589(9) 0.057(2) Uani 0.5 1 d . . P A -1
H28 H 0.4596 1.2871 0.4457 0.068 Uiso 0.5 1 calc R U P A -1
C32 C 0.5876(9) 1.5527(7) 0.5389(7) 0.0468(18) Uani 0.5 1 d . . P A -1
H32 H 0.6772 1.6099 0.5781 0.056 Uiso 0.5 1 calc R U P A -1
C35 C 0.130(2) 1.6984(14) 0.6315(18) 0.042(5) Uani 0.5 1 d . . P A -1
H35 H 0.0555 1.6717 0.6755 0.051 Uiso 0.5 1 calc R U P A -1
C36 C 0.2447(12) 1.6510(10) 0.6065(10) 0.055(3) Uani 0.5 1 d . . P A -1
H36 H 0.2556 1.5843 0.6343 0.066 Uiso 0.5 1 calc R U P A -1
N3 N 0.167(3) 1.803(3) 0.566(2) 0.037(5) Uani 0.5 1 d . . P A -1
C31 C 0.462(2) 1.5824(17) 0.4941(18) 0.032(3) Uani 0.5 1 d D . P A -1
C33 C 0.4711(9) 1.7053(6) 0.5011(8) 0.055(2) Uani 0.5 1 d D . P A -1
H33A H 0.5662 1.7514 0.5518 0.066 Uiso 0.5 1 calc R U P A -1
H33B H 0.4772 1.7357 0.4298 0.066 Uiso 0.5 1 calc R U P A -1
C34 C 0.2848(9) 1.8022(7) 0.5169(7) 0.0433(19) Uani 0.5 1 d . . P A -1
H34 H 0.3286 1.8588 0.4713 0.052 Uiso 0.5 1 calc R U P A -1
C30 C 0.3316(12) 1.5000(8) 0.4255(9) 0.055(2) Uani 0.5 1 d . . P A -1
H30 H 0.2480 1.5203 0.3914 0.066 Uiso 0.5 1 calc R U P A -1
C29 C 0.3280(11) 1.3858(7) 0.4086(8) 0.065(2) Uani 0.5 1 d . . P A -1
H29 H 0.2413 1.3296 0.3654 0.078 Uiso 0.5 1 calc R U P 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
C1 O2 1.255(4) . ?
C1 O1 1.260(4) . ?
C1 C2 1.486(4) . ?
C2 C3 1.384(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 O3 1.360(4) . ?
C5 C6 1.392(5) . ?
C6 C7 1.365(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.425(4) . ?
C8 C9 1.494(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.366(6) . ?
C9 C14 1.369(5) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(5) . ?
C13 C15 1.491(5) . ?
C14 H14 0.9300 . ?
C15 O4 1.421(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O4 1.373(4) . ?
C16 C21 1.381(4) . ?
C16 C17 1.389(5) . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(5) . ?
C19 C22 1.493(5) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O6 1.258(4) . ?
C22 O5 1.263(4) . ?
O1 Zn1 2.036(2) . ?
O2 Zn1 2.054(2) 2_776 ?
O5 Zn1 2.031(2) 1_345 ?
O6 Zn1 2.091(2) 2_566 ?
Zn1 O5 2.031(2) 1_765 ?
Zn1 O2 2.054(2) 2_776 ?
Zn1 O6 2.091(2) 2_566 ?
Zn1 N1 2.08(3) . ?
Zn1 Zn1 2.9510(8) 2_776 ?
N1 C23 1.22(4) . ?
N1 C25 1.30(4) . ?
N2 C24 1.327(15) . ?
N2 C25 1.341(10) . ?
N2 C26 1.468(9) . ?
C23 C24 1.27(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N4 C34 1.316(9) . ?
N4 C36 1.357(14) . ?
N4 C33 1.473(9) . ?
C27 C32 1.38(2) . ?
C27 C28 1.407(13) . ?
C27 C26 1.47(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C29 1.394(14) . ?
C28 H28 0.9300 . ?
C32 C31 1.36(2) . ?
C32 H32 0.9300 . ?
C35 C36 1.46(3) . ?
C35 N3 1.50(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N3 C34 1.34(4) . ?
C31 C30 1.410(12) . ?
C31 C33 1.50(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 0.9300 . ?
C30 C29 1.419(12) . ?
C30 H30 0.9300 . ?
C29 H29 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
O2 C1 O1 124.2(3) . . ?
O2 C1 C2 117.2(3) . . ?
O1 C1 C2 118.6(3) . . ?
C3 C2 C7 117.4(3) . . ?
C3 C2 C1 122.3(3) . . ?
C7 C2 C1 120.2(3) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
O3 C5 C4 125.5(3) . . ?
O3 C5 C6 115.0(3) . . ?
C4 C5 C6 119.5(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 121.7(3) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
O3 C8 C9 106.9(3) . . ?
O3 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O3 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C14 117.4(4) . . ?
C10 C9 C8 120.6(4) . . ?
C14 C9 C8 122.0(4) . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C15 120.4(4) . . ?
C14 C13 C15 121.1(3) . . ?
C9 C14 C13 122.7(3) . . ?
C9 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
O4 C15 C13 109.2(3) . . ?
O4 C15 H15A 109.8 . . ?
C13 C15 H15A 109.8 . . ?
O4 C15 H15B 109.8 . . ?
C13 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O4 C16 C21 123.5(3) . . ?
O4 C16 C17 116.2(3) . . ?
C21 C16 C17 120.2(3) . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C22 120.1(3) . . ?
C18 C19 C22 122.2(3) . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C16 C21 H21 120.5 . . ?
O6 C22 O5 124.4(3) . . ?
O6 C22 C19 117.0(3) . . ?
O5 C22 C19 118.6(3) . . ?
C1 O1 Zn1 119.7(2) . . ?
C1 O2 Zn1 136.6(2) . 2_776 ?
C5 O3 C8 118.4(3) . . ?
C16 O4 C15 117.8(3) . . ?
C22 O5 Zn1 115.9(2) . 1_345 ?
C22 O6 Zn1 139.8(2) . 2_566 ?
O5 Zn1 O1 89.56(10) 1_765 . ?
O5 Zn1 O2 89.20(10) 1_765 2_776 ?
O1 Zn1 O2 159.32(9) . 2_776 ?
O5 Zn1 O6 159.74(10) 1_765 2_566 ?
O1 Zn1 O6 87.82(10) . 2_566 ?
O2 Zn1 O6 86.25(10) 2_776 2_566 ?
O5 Zn1 N1 103.6(10) 1_765 . ?
O1 Zn1 N1 109.8(4) . . ?
O2 Zn1 N1 90.5(4) 2_776 . ?
O6 Zn1 N1 96.2(10) 2_566 . ?
O5 Zn1 Zn1 90.00(7) 1_765 2_776 ?
O1 Zn1 Zn1 86.34(7) . 2_776 ?
O2 Zn1 Zn1 73.02(7) 2_776 2_776 ?
O6 Zn1 Zn1 69.79(7) 2_566 2_776 ?
N1 Zn1 Zn1 158.6(8) . 2_776 ?
C23 N1 C25 102(3) . . ?
C23 N1 Zn1 135(3) . . ?
C25 N1 Zn1 121(2) . . ?
C24 N2 C25 106.6(9) . . ?
C24 N2 C26 128.6(9) . . ?
C25 N2 C26 124.8(7) . . ?
N1 C23 C24 120(3) . . ?
N1 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 N2 101.4(16) . . ?
C23 C24 H24 129.3 . . ?
N2 C24 H24 129.3 . . ?
N1 C25 N2 109.7(16) . . ?
N1 C25 H25 125.1 . . ?
N2 C25 H25 125.2 . . ?
C34 N4 C36 106.4(8) . . ?
C34 N4 C33 123.5(6) . . ?
C36 N4 C33 129.7(8) . . ?
C32 C27 C28 117.0(18) . . ?
C32 C27 C26 123.1(11) . . ?
C28 C27 C26 119.8(18) . . ?
C27 C26 N2 114.7(11) . . ?
C27 C26 H26A 108.6 . . ?
N2 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
N2 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C29 C28 C27 122.4(13) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C31 C32 C27 123.2(9) . . ?
C31 C32 H32 118.4 . . ?
C27 C32 H32 118.4 . . ?
C36 C35 N3 100(2) . . ?
C36 C35 H35 129.9 . . ?
N3 C35 H35 129.9 . . ?
N4 C36 C35 112.1(12) . . ?
N4 C36 H36 123.9 . . ?
C35 C36 H36 124.0 . . ?
C34 N3 C35 106(2) . . ?
C32 C31 C30 119.3(17) . . ?
C32 C31 C33 121.4(11) . . ?
C30 C31 C33 118.6(16) . . ?
N4 C33 C31 111.9(10) . . ?
N4 C33 H33A 109.2 . . ?
C31 C33 H33A 109.2 . . ?
N4 C33 H33B 109.2 . . ?
C31 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N4 C34 N3 115.1(17) . . ?
N4 C34 H34 122.4 . . ?
N3 C34 H34 122.5 . . ?
C31 C30 C29 119.8(15) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C28 C29 C30 117.9(9) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?

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 C1 C2 C3 179.3(3) . . . . ?
O1 C1 C2 C3 -0.2(5) . . . . ?
O2 C1 C2 C7 0.7(5) . . . . ?
O1 C1 C2 C7 -178.8(3) . . . . ?
C7 C2 C3 C4 1.5(6) . . . . ?
C1 C2 C3 C4 -177.1(3) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 O3 176.7(4) . . . . ?
C3 C4 C5 C6 -2.8(6) . . . . ?
O3 C5 C6 C7 -176.5(3) . . . . ?
C4 C5 C6 C7 3.1(6) . . . . ?
C5 C6 C7 C2 -1.1(6) . . . . ?
C3 C2 C7 C6 -1.2(5) . . . . ?
C1 C2 C7 C6 177.4(3) . . . . ?
O3 C8 C9 C10 -83.9(6) . . . . ?
O3 C8 C9 C14 93.0(5) . . . . ?
C14 C9 C10 C11 -0.2(11) . . . . ?
C8 C9 C10 C11 176.8(7) . . . . ?
C9 C10 C11 C12 2.3(14) . . . . ?
C10 C11 C12 C13 -3.1(13) . . . . ?
C11 C12 C13 C14 1.8(10) . . . . ?
C11 C12 C13 C15 -175.3(7) . . . . ?
C10 C9 C14 C13 -1.1(7) . . . . ?
C8 C9 C14 C13 -178.1(4) . . . . ?
C12 C13 C14 C9 0.3(7) . . . . ?
C15 C13 C14 C9 177.4(4) . . . . ?
C12 C13 C15 O4 -118.4(5) . . . . ?
C14 C13 C15 O4 64.5(5) . . . . ?
O4 C16 C17 C18 -178.9(3) . . . . ?
C21 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C17 C18 C19 C22 177.8(3) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C22 C19 C20 C21 -178.3(3) . . . . ?
C19 C20 C21 C16 0.0(6) . . . . ?
O4 C16 C21 C20 178.4(3) . . . . ?
C17 C16 C21 C20 -0.3(5) . . . . ?
C20 C19 C22 O6 -2.3(5) . . . . ?
C18 C19 C22 O6 178.9(3) . . . . ?
C20 C19 C22 O5 176.5(3) . . . . ?
C18 C19 C22 O5 -2.4(5) . . . . ?
O2 C1 O1 Zn1 -0.9(4) . . . . ?
C2 C1 O1 Zn1 178.6(2) . . . . ?
O1 C1 O2 Zn1 -1.3(5) . . . 2_776 ?
C2 C1 O2 Zn1 179.2(2) . . . 2_776 ?
C4 C5 O3 C8 -7.0(6) . . . . ?
C6 C5 O3 C8 172.6(3) . . . . ?
C9 C8 O3 C5 -167.9(3) . . . . ?
C21 C16 O4 C15 6.4(5) . . . . ?
C17 C16 O4 C15 -175.0(3) . . . . ?
C13 C15 O4 C16 -174.7(3) . . . . ?
O6 C22 O5 Zn1 2.9(4) . . . 1_345 ?
C19 C22 O5 Zn1 -175.7(2) . . . 1_345 ?
O5 C22 O6 Zn1 -1.0(6) . . . 2_566 ?
C19 C22 O6 Zn1 177.7(2) . . . 2_566 ?
C25 N1 C23 C24 0.0(3) . . . . ?
Zn1 N1 C23 C24 -163.3(11) . . . . ?
N1 C23 C24 N2 0.0(3) . . . . ?
C25 N2 C24 C23 0.0(3) . . . . ?
C26 N2 C24 C23 -179.4(10) . . . . ?
C23 N1 C25 N2 0.0(3) . . . . ?
Zn1 N1 C25 N2 166.3(10) . . . . ?
C24 N2 C25 N1 0.0(4) . . . . ?
C26 N2 C25 N1 179.5(9) . . . . ?
C32 C27 C26 N2 -126.8(17) . . . . ?
C28 C27 C26 N2 50(2) . . . . ?
C24 N2 C26 C27 55.7(15) . . . . ?
C25 N2 C26 C27 -123.7(12) . . . . ?
C32 C27 C28 C29 -5(3) . . . . ?
C26 C27 C28 C29 177.7(12) . . . . ?
C28 C27 C32 C31 7(4) . . . . ?
C26 C27 C32 C31 -176.2(7) . . . . ?
C34 N4 C36 C35 0.3(5) . . . . ?
C33 N4 C36 C35 173.2(10) . . . . ?
N3 C35 C36 N4 -0.3(6) . . . . ?
C36 C35 N3 C34 0.2(4) . . . . ?
C27 C32 C31 C30 -6(4) . . . . ?
C27 C32 C31 C33 -176.1(7) . . . . ?
C34 N4 C33 C31 -156.5(10) . . . . ?
C36 N4 C33 C31 31.7(13) . . . . ?
C32 C31 C33 N4 -131.8(16) . . . . ?
C30 C31 C33 N4 58(2) . . . . ?
C36 N4 C34 N3 -0.1(3) . . . . ?
C33 N4 C34 N3 -173.6(9) . . . . ?
C35 N3 C34 N4 -0.1(3) . . . . ?
C32 C31 C30 C29 3(3) . . . . ?
C33 C31 C30 C29 173.6(12) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C31 C30 C29 C28 -1.9(19) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1882567'
loop_
_audit_author_name
_audit_author_address
1
;1
China
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H46 N2 O12 Zn2'
_chemical_formula_weight         1081.70

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6345(12)
_cell_length_b                   12.9723(14)
_cell_length_c                   16.3880(17)
_cell_angle_alpha                75.775(3)
_cell_angle_beta                 85.999(3)
_cell_angle_gamma                75.114(2)
_cell_volume                     2516.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9424
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.31

_exptl_crystal_description       block
_exptl_crystal_colour            clolourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.020
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82695
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15300
_reflns_number_gt                10598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+4.5215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15300
_refine_ls_number_parameters     658
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.037
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8680(2) 0.8975(2) 0.72213(17) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.7965(2) 1.0119(2) 0.71029(17) 0.0242(5) Uani 1 1 d . . . . .
C3 C 0.7348(3) 1.0632(2) 0.63832(18) 0.0316(6) Uani 1 1 d . . . . .
H3 H 0.7342 1.0244 0.5977 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6738(3) 1.1712(2) 0.62553(19) 0.0351(7) Uani 1 1 d . . . . .
H4 H 0.6324 1.2043 0.5770 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6751(3) 1.2298(2) 0.68612(18) 0.0290(6) Uani 1 1 d . . . . .
C6 C 0.7330(3) 1.1776(2) 0.76041(18) 0.0295(6) Uani 1 1 d . . . . .
H6 H 0.7312 1.2152 0.8022 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7928(2) 1.0703(2) 0.77181(16) 0.0256(6) Uani 1 1 d . . . . .
H7 H 0.8315 1.0361 0.8215 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5828(3) 1.3993(2) 0.5966(2) 0.0431(8) Uani 1 1 d . . . . .
H8A H 0.5226 1.3733 0.5825 0.052 Uiso 1 1 calc R U . . .
H8B H 0.6398 1.3901 0.5543 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5439(3) 1.5185(2) 0.59871(19) 0.0359(7) Uani 1 1 d . . . . .
C10 C 0.4389(4) 1.5586(3) 0.6248(3) 0.0566(11) Uani 1 1 d . . . . .
H10 H 0.3938 1.5108 0.6433 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3991(4) 1.6686(3) 0.6240(3) 0.0710(15) Uani 1 1 d . . . . .
H11 H 0.3273 1.6950 0.6405 0.085 Uiso 1 1 calc R U . . .
C12 C 0.4671(3) 1.7389(3) 0.5985(3) 0.0530(10) Uani 1 1 d . . . . .
H12 H 0.4409 1.8127 0.5985 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5741(3) 1.7006(2) 0.57266(19) 0.0344(7) Uani 1 1 d . . . . .
C14 C 0.6109(3) 1.5901(2) 0.57219(19) 0.0329(6) Uani 1 1 d . . . . .
H14 H 0.6817 1.5637 0.5537 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6469(3) 1.7776(3) 0.5450(2) 0.0411(8) Uani 1 1 d . . . . .
H15A H 0.6356 1.8289 0.5809 0.049 Uiso 1 1 calc R U . . .
H15B H 0.7231 1.7368 0.5487 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6777(2) 1.9122(2) 0.42331(17) 0.0267(6) Uani 1 1 d . . . . .
C17 C 0.6439(2) 1.9746(2) 0.34276(18) 0.0285(6) Uani 1 1 d . . . . .
H17 H 0.5847 1.9642 0.3179 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6988(2) 2.0519(2) 0.30016(17) 0.0271(6) Uani 1 1 d . . . . .
H18 H 0.6775 2.0920 0.2460 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7860(2) 2.0702(2) 0.33784(17) 0.0246(5) Uani 1 1 d . . . . .
C20 C 0.8167(2) 2.0087(2) 0.41833(17) 0.0279(6) Uani 1 1 d . . . . .
H20 H 0.8737 2.0213 0.4443 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7646(2) 1.9288(2) 0.46117(17) 0.0285(6) Uani 1 1 d . . . . .
H21 H 0.7877 1.8870 0.5145 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8472(2) 2.1524(2) 0.29288(17) 0.0254(5) Uani 1 1 d . . . . .
C23 C 0.8892(2) 0.5909(2) 0.79778(19) 0.0285(6) Uani 1 1 d . . . . .
C24 C 0.8164(2) 0.5199(2) 0.84364(17) 0.0244(5) Uani 1 1 d . . . . .
C25 C 0.8173(2) 0.4897(2) 0.93091(18) 0.0277(6) Uani 1 1 d . . . . .
H25 H 0.8659 0.5107 0.9598 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7477(2) 0.4290(2) 0.97624(17) 0.0281(6) Uani 1 1 d . . . . .
H26 H 0.7493 0.4101 1.0348 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6759(2) 0.3970(2) 0.93341(17) 0.0247(5) Uani 1 1 d . . . . .
C28 C 0.6736(2) 0.4267(2) 0.84537(17) 0.0281(6) Uani 1 1 d . . . . .
H28 H 0.6250 0.4056 0.8165 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7434(3) 0.4873(2) 0.80129(17) 0.0292(6) Uani 1 1 d . . . . .
H29 H 0.7418 0.5065 0.7428 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6032(3) 0.3075(3) 1.06239(19) 0.0370(7) Uani 1 1 d . . . . .
H30A H 0.5800 0.3738 1.0831 0.044 Uiso 1 1 calc R U . . .
H30B H 0.6754 0.2679 1.0845 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5237(3) 0.2375(3) 1.0897(2) 0.0350(7) Uani 1 1 d . . . . .
C32 C 0.4193(4) 0.2825(3) 1.1136(4) 0.0778(17) Uani 1 1 d . . . . .
H32 H 0.3995 0.3558 1.1163 0.093 Uiso 1 1 calc R U . . .
C33 C 0.3429(4) 0.2202(4) 1.1338(5) 0.121(3) Uani 1 1 d . . . . .
H33 H 0.2717 0.2522 1.1483 0.145 Uiso 1 1 calc R U . . .
C34 C 0.3726(4) 0.1105(3) 1.1324(4) 0.092(2) Uani 1 1 d . . . . .
H34 H 0.3217 0.0683 1.1468 0.111 Uiso 1 1 calc R U . . .
C35 C 0.4769(3) 0.0636(2) 1.1097(2) 0.0419(8) Uani 1 1 d . . . . .
C36 C 0.5507(2) 0.1282(3) 1.08711(18) 0.0322(6) Uani 1 1 d . . . . .
H36 H 0.6207 0.0971 1.0697 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5070(3) -0.0551(2) 1.1069(2) 0.0421(8) Uani 1 1 d . . . . .
H37A H 0.4441 -0.0753 1.0907 0.051 Uiso 1 1 calc R U . . .
H37B H 0.5651 -0.0682 1.0660 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6012(2) -0.2252(2) 1.19495(18) 0.0269(6) Uani 1 1 d . . . . .
C39 C 0.6091(3) -0.2804(2) 1.13087(19) 0.0339(7) Uani 1 1 d . . . . .
H39 H 0.5686 -0.2476 1.0818 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6781(3) -0.3849(2) 1.14126(18) 0.0319(6) Uani 1 1 d . . . . .
H40 H 0.6836 -0.4220 1.0987 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7389(2) -0.4351(2) 1.21397(16) 0.0231(5) Uani 1 1 d . . . . .
C42 C 0.7249(2) -0.3801(2) 1.27877(17) 0.0269(6) Uani 1 1 d . . . . .
H42 H 0.7629 -0.4139 1.3288 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6563(3) -0.2773(2) 1.27035(18) 0.0300(6) Uani 1 1 d . . . . .
H43 H 0.6466 -0.2427 1.3147 0.036 Uiso 1 1 calc R U . . .
C44 C 0.8198(2) -0.5433(2) 1.22299(17) 0.0257(6) Uani 1 1 d . . . . .
C45 C 1.0594(3) 0.7632(3) 0.48995(18) 0.0373(7) Uani 1 1 d . . . . .
H45 H 1.0993 0.8033 0.5094 0.045 Uiso 1 1 calc R U . . .
C46 C 1.0586(3) 0.7697(3) 0.40471(19) 0.0436(8) Uani 1 1 d . . . . .
H46 H 1.0977 0.8135 0.3679 0.052 Uiso 1 1 calc R U . . .
C47 C 0.9998(3) 0.7112(3) 0.37389(17) 0.0342(7) Uani 1 1 d . . . . .
C48 C 0.9478(3) 0.6447(3) 0.43231(19) 0.0420(8) Uani 1 1 d . . . . .
H48 H 0.9098 0.6014 0.4148 0.050 Uiso 1 1 calc R U . . .
C49 C 0.9515(3) 0.6420(3) 0.51676(18) 0.0343(7) Uani 1 1 d . . . . .
H49 H 0.9151 0.5968 0.5549 0.041 Uiso 1 1 calc R U . . .
C50 C 0.9867(3) 0.7292(3) 0.28042(19) 0.0447(8) Uani 1 1 d . . . . .
H50A H 1.0582 0.7192 0.2535 0.054 Uiso 1 1 calc R U . . .
H50B H 0.9517 0.6757 0.2694 0.054 Uiso 1 1 calc R U . . .
C51 C 0.9202(5) 0.8404(5) 0.2452(2) 0.094(2) Uani 1 1 d D U . . .
H51A H 0.8514 0.8446 0.2759 0.113 Uiso 1 1 calc R U . . .
H51B H 0.9557 0.8884 0.2640 0.113 Uiso 1 1 calc R U . . .
C52 C 0.8909(6) 0.8929(4) 0.1639(2) 0.100(2) Uani 1 1 d D U . . .
H52A H 0.9075 0.9640 0.1530 0.120 Uiso 1 1 calc R U . . .
H52B H 0.8120 0.9064 0.1609 0.120 Uiso 1 1 calc R U . . .
C53 C 0.9393(4) 0.8413(3) 0.09271(19) 0.0566(12) Uani 1 1 d . . . . .
C54 C 1.0317(4) 0.8620(4) 0.0496(2) 0.0616(12) Uani 1 1 d . . . . .
H54 H 1.0699 0.9051 0.0670 0.074 Uiso 1 1 calc R U . . .
C55 C 1.0683(3) 0.8193(3) -0.0192(2) 0.0411(8) Uani 1 1 d . . . . .
H55 H 1.1312 0.8345 -0.0470 0.049 Uiso 1 1 calc R U . . .
C56 C 0.9313(3) 0.7342(4) -0.0036(2) 0.0547(10) Uani 1 1 d . . . . .
H56 H 0.8957 0.6886 -0.0206 0.066 Uiso 1 1 calc R U . . .
C57 C 0.8921(4) 0.7745(4) 0.0657(3) 0.0717(14) Uani 1 1 d . . . . .
H57 H 0.8315 0.7549 0.0945 0.086 Uiso 1 1 calc R U . . .
N1 N 1.0179(2) 0.75769(19) -0.04727(13) 0.0258(5) Uani 1 1 d . . . . .
N2 N 1.00484(19) 0.70105(19) 0.54590(13) 0.0239(5) Uani 1 1 d . . . . .
O1 O 0.87320(17) -0.57998(17) 1.29081(12) 0.0326(5) Uani 1 1 d . . . . .
O2 O 0.83117(17) -0.58996(16) 1.16292(13) 0.0320(5) Uani 1 1 d . . . . .
O3 O 0.94081(18) 0.62775(18) 0.84242(14) 0.0374(5) Uani 1 1 d . . . . .
O4 O 0.89429(18) 0.60991(18) 0.71879(13) 0.0346(5) Uani 1 1 d . . . . .
O5 O 0.87264(17) 0.84759(16) 0.66457(13) 0.0314(4) Uani 1 1 d . . . . .
O6 O 0.92151(17) 0.85977(17) 0.78948(12) 0.0320(5) Uani 1 1 d . . . . .
O7 O 0.89899(18) 2.18832(17) 0.33780(13) 0.0330(5) Uani 1 1 d . . . . .
O8 O 0.84540(17) 2.17908(17) 0.21346(12) 0.0323(5) Uani 1 1 d . . . . .
O9 O 0.60616(18) 0.33466(18) 0.97203(13) 0.0349(5) Uani 1 1 d . . . . .
O10 O 0.6245(2) 1.33823(16) 0.67820(14) 0.0384(5) Uani 1 1 d . . . . .
O11 O 0.62040(19) 1.83564(17) 0.45969(13) 0.0354(5) Uani 1 1 d . . . . .
O12 O 0.54291(19) -0.11911(16) 1.18932(13) 0.0366(5) Uani 1 1 d . . . . .
Zn1 Zn 0.99585(3) 0.70888(2) 0.66905(2) 0.02041(8) Uani 1 1 d . . . . .
Zn2 Zn 1.04805(3) 0.72625(2) 0.83585(2) 0.02077(8) 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
C1 O6 1.259(3) . ?
C1 O5 1.259(3) . ?
C1 C2 1.500(4) . ?
C2 C3 1.385(4) . ?
C2 C7 1.394(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.394(4) . ?
C5 O10 1.365(3) . ?
C5 C6 1.393(4) . ?
C6 C7 1.377(4) . ?
C8 O10 1.435(4) . ?
C8 C9 1.505(4) . ?
C9 C10 1.374(5) . ?
C9 C14 1.386(5) . ?
C10 C11 1.383(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.391(4) . ?
C13 C15 1.497(4) . ?
C15 O11 1.432(4) . ?
C16 O11 1.373(3) . ?
C16 C21 1.385(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.397(4) . ?
C19 C20 1.386(4) . ?
C19 C22 1.496(4) . ?
C20 C21 1.388(4) . ?
C22 O7 1.257(3) . ?
C22 O8 1.262(3) . ?
C23 O4 1.257(4) . ?
C23 O3 1.260(4) . ?
C23 C24 1.503(4) . ?
C24 C25 1.387(4) . ?
C24 C29 1.394(4) . ?
C25 C26 1.386(4) . ?
C26 C27 1.384(4) . ?
C27 O9 1.367(3) . ?
C27 C28 1.399(4) . ?
C28 C29 1.381(4) . ?
C30 O9 1.436(4) . ?
C30 C31 1.497(4) . ?
C31 C32 1.371(5) . ?
C31 C36 1.380(4) . ?
C32 C33 1.386(6) . ?
C33 C34 1.381(6) . ?
C34 C35 1.369(5) . ?
C35 C36 1.382(5) . ?
C35 C37 1.500(4) . ?
C37 O12 1.435(4) . ?
C38 O12 1.368(3) . ?
C38 C43 1.391(4) . ?
C38 C39 1.394(4) . ?
C39 C40 1.388(4) . ?
C40 C41 1.387(4) . ?
C41 C42 1.396(4) . ?
C41 C44 1.490(4) . ?
C42 C43 1.371(4) . ?
C44 O2 1.259(3) . ?
C44 O1 1.263(3) . ?
C45 N2 1.342(4) . ?
C45 C46 1.379(4) . ?
C46 C47 1.384(5) . ?
C47 C48 1.374(5) . ?
C47 C50 1.506(4) . ?
C48 C49 1.380(4) . ?
C49 N2 1.326(4) . ?
C50 C51 1.468(6) . ?
C51 C52 1.366(6) . ?
C52 C53 1.502(5) . ?
C53 C57 1.339(6) . ?
C53 C54 1.374(6) . ?
C54 C55 1.376(5) . ?
C55 N1 1.318(4) . ?
C56 N1 1.326(4) . ?
C56 C57 1.375(5) . ?
N1 Zn2 2.045(2) 1_554 ?
N2 Zn1 2.039(2) . ?
O1 Zn1 2.039(2) 2_757 ?
O2 Zn2 2.014(2) 2_757 ?
O3 Zn2 2.069(2) . ?
O4 Zn1 2.036(2) . ?
O5 Zn1 2.044(2) . ?
O6 Zn2 2.058(2) . ?
O7 Zn1 2.091(2) 2_786 ?
O8 Zn2 2.045(2) 2_786 ?
Zn1 O1 2.039(2) 2_757 ?
Zn1 O7 2.091(2) 2_786 ?
Zn1 Zn2 2.9306(5) . ?
Zn2 O2 2.014(2) 2_757 ?
Zn2 N1 2.045(2) 1_556 ?
Zn2 O8 2.045(2) 2_786 ?

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
O6 C1 O5 124.9(3) . . ?
O6 C1 C2 116.2(2) . . ?
O5 C1 C2 118.9(2) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 121.7(2) . . ?
C7 C2 C1 120.0(2) . . ?
C2 C3 C4 121.5(3) . . ?
C3 C4 C5 119.4(3) . . ?
O10 C5 C6 115.5(2) . . ?
O10 C5 C4 124.8(3) . . ?
C6 C5 C4 119.7(3) . . ?
C7 C6 C5 119.9(3) . . ?
C6 C7 C2 121.2(3) . . ?
O10 C8 C9 108.1(3) . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C8 119.8(3) . . ?
C14 C9 C8 121.3(3) . . ?
C9 C10 C11 121.2(3) . . ?
C12 C11 C10 119.3(4) . . ?
C11 C12 C13 120.8(3) . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 C15 120.4(3) . . ?
C14 C13 C15 121.2(3) . . ?
C9 C14 C13 121.2(3) . . ?
O11 C15 C13 108.0(3) . . ?
O11 C16 C21 124.0(3) . . ?
O11 C16 C17 115.7(2) . . ?
C21 C16 C17 120.2(3) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 C19 120.6(3) . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C22 119.9(2) . . ?
C18 C19 C22 121.6(2) . . ?
C19 C20 C21 121.8(3) . . ?
C16 C21 C20 119.0(3) . . ?
O7 C22 O8 124.7(3) . . ?
O7 C22 C19 116.8(2) . . ?
O8 C22 C19 118.5(2) . . ?
O4 C23 O3 124.7(3) . . ?
O4 C23 C24 118.7(3) . . ?
O3 C23 C24 116.6(3) . . ?
C25 C24 C29 118.4(3) . . ?
C25 C24 C23 119.6(3) . . ?
C29 C24 C23 122.0(3) . . ?
C26 C25 C24 121.8(3) . . ?
C27 C26 C25 119.2(3) . . ?
O9 C27 C26 123.8(2) . . ?
O9 C27 C28 116.3(2) . . ?
C26 C27 C28 119.9(3) . . ?
C29 C28 C27 120.0(3) . . ?
C28 C29 C24 120.7(3) . . ?
O9 C30 C31 107.5(3) . . ?
C32 C31 C36 118.1(3) . . ?
C32 C31 C30 120.3(3) . . ?
C36 C31 C30 121.5(3) . . ?
C31 C32 C33 120.8(4) . . ?
C34 C33 C32 119.9(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 C37 119.4(3) . . ?
C36 C35 C37 121.6(3) . . ?
C31 C36 C35 122.0(3) . . ?
O12 C37 C35 107.9(3) . . ?
O12 C38 C43 115.4(2) . . ?
O12 C38 C39 124.4(3) . . ?
C43 C38 C39 120.2(3) . . ?
C40 C39 C38 119.1(3) . . ?
C41 C40 C39 121.3(3) . . ?
C40 C41 C42 118.2(3) . . ?
C40 C41 C44 121.7(2) . . ?
C42 C41 C44 120.0(2) . . ?
C43 C42 C41 121.5(3) . . ?
C42 C43 C38 119.5(3) . . ?
O2 C44 O1 125.2(3) . . ?
O2 C44 C41 118.3(2) . . ?
O1 C44 C41 116.5(2) . . ?
N2 C45 C46 122.5(3) . . ?
C45 C46 C47 120.1(3) . . ?
C48 C47 C46 116.7(3) . . ?
C48 C47 C50 122.9(3) . . ?
C46 C47 C50 120.2(3) . . ?
C47 C48 C49 120.3(3) . . ?
N2 C49 C48 122.9(3) . . ?
C51 C50 C47 110.4(3) . . ?
C52 C51 C50 130.5(4) . . ?
C51 C52 C53 120.4(4) . . ?
C57 C53 C54 115.8(3) . . ?
C57 C53 C52 121.5(5) . . ?
C54 C53 C52 122.7(5) . . ?
C53 C54 C55 120.5(4) . . ?
N1 C55 C54 122.8(4) . . ?
N1 C56 C57 122.7(4) . . ?
C53 C57 C56 121.5(4) . . ?
C55 N1 C56 116.6(3) . . ?
C55 N1 Zn2 122.5(2) . 1_554 ?
C56 N1 Zn2 119.6(2) . 1_554 ?
C49 N2 C45 117.5(2) . . ?
C49 N2 Zn1 122.26(19) . . ?
C45 N2 Zn1 120.08(19) . . ?
C44 O1 Zn1 133.61(19) . 2_757 ?
C44 O2 Zn2 120.49(18) . 2_757 ?
C23 O3 Zn2 142.8(2) . . ?
C23 O4 Zn1 112.50(19) . . ?
C1 O5 Zn1 117.92(18) . . ?
C1 O6 Zn2 136.05(18) . . ?
C22 O7 Zn1 142.42(19) . 2_786 ?
C22 O8 Zn2 112.22(18) . 2_786 ?
C27 O9 C30 117.3(2) . . ?
C5 O10 C8 116.8(2) . . ?
C16 O11 C15 116.7(2) . . ?
C38 O12 C37 116.7(2) . . ?
O4 Zn1 O1 89.20(9) . 2_757 ?
O4 Zn1 N2 101.97(9) . . ?
O1 Zn1 N2 96.59(9) 2_757 . ?
O4 Zn1 O5 92.07(9) . . ?
O1 Zn1 O5 161.76(8) 2_757 . ?
N2 Zn1 O5 100.93(9) . . ?
O4 Zn1 O7 159.91(8) . 2_786 ?
O1 Zn1 O7 87.31(9) 2_757 2_786 ?
N2 Zn1 O7 98.09(9) . 2_786 ?
O5 Zn1 O7 85.27(9) . 2_786 ?
O4 Zn1 Zn2 92.15(6) . . ?
O1 Zn1 Zn2 74.62(6) 2_757 . ?
N2 Zn1 Zn2 163.37(7) . . ?
O5 Zn1 Zn2 87.15(6) . . ?
O7 Zn1 Zn2 67.85(6) 2_786 . ?
O2 Zn2 N1 112.21(9) 2_757 1_556 ?
O2 Zn2 O8 89.86(9) 2_757 2_786 ?
N1 Zn2 O8 101.58(9) 1_556 2_786 ?
O2 Zn2 O6 158.55(8) 2_757 . ?
N1 Zn2 O6 89.08(9) 1_556 . ?
O8 Zn2 O6 88.24(9) 2_786 . ?
O2 Zn2 O3 86.36(9) 2_757 . ?
N1 Zn2 O3 98.03(9) 1_556 . ?
O8 Zn2 O3 159.99(9) 2_786 . ?
O6 Zn2 O3 88.15(9) . . ?
O2 Zn2 Zn1 85.70(6) 2_757 . ?
N1 Zn2 Zn1 157.06(7) 1_556 . ?
O8 Zn2 Zn1 92.31(6) 2_786 . ?
O6 Zn2 Zn1 73.04(6) . . ?
O3 Zn2 Zn1 67.83(6) . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_20181128_bpeb_l_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1882566'
loop_
_audit_author_name
_audit_author_address
bpeb
;a
China
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H48 N2 O12 Zn2'
_chemical_formula_weight         1167.78

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.900(9)
_cell_length_b                   17.379(12)
_cell_length_c                   19.453(13)
_cell_angle_alpha                107.447(9)
_cell_angle_beta                 107.199(10)
_cell_angle_gamma                98.981(9)
_cell_volume                     3829(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2536
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      36.02

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20840
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.692
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             13305
_reflns_number_gt                6775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1216P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13305
_refine_ls_number_parameters     721
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.2000
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_restrained_S_all      0.881
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2148(4) 0.3273(3) -0.0632(3) 0.0639(16) Uani 1 1 d . . . . .
H1 H 0.189539 0.275246 -0.060972 0.077 Uiso 1 1 calc R U . . .
C2 C 0.1407(4) 0.3748(3) -0.0729(4) 0.0670(17) Uani 1 1 d . . . . .
H2 H 0.066783 0.354498 -0.077815 0.080 Uiso 1 1 calc R U . . .
C3 C 0.1751(4) 0.4532(3) -0.0755(3) 0.0500(13) Uani 1 1 d . . . . .
C4 C 0.2851(4) 0.4769(3) -0.0710(3) 0.0592(15) Uani 1 1 d . . . . .
H4 H 0.312131 0.528047 -0.074215 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3543(4) 0.4261(3) -0.0620(3) 0.0583(15) Uani 1 1 d . . . . .
H5 H 0.427579 0.443829 -0.059546 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0980(4) 0.5062(3) -0.0821(3) 0.0579(15) Uani 1 1 d . . . . .
H6 H 0.023845 0.482884 -0.089267 0.069 Uiso 1 1 calc R U . . .
C7 C 0.1236(4) 0.5837(3) -0.0789(3) 0.0524(13) Uani 1 1 d . . . . .
H7 H 0.196952 0.605764 -0.074204 0.063 Uiso 1 1 calc R U . . .
C8 C 0.0495(4) 0.6387(3) -0.0820(3) 0.0506(13) Uani 1 1 d . . . . .
C9 C 0.0878(4) 0.7176(3) -0.0844(3) 0.0631(15) Uani 1 1 d . . . . .
H9 H 0.159809 0.733350 -0.084909 0.076 Uiso 1 1 calc R U . . .
C10 C 0.0215(4) 0.7718(3) -0.0860(3) 0.0625(15) Uani 1 1 d . . . . .
H10 H 0.050313 0.824086 -0.086395 0.075 Uiso 1 1 calc R U . . .
C11 C -0.0879(4) 0.7508(3) -0.0871(3) 0.0559(14) Uani 1 1 d . . . . .
C12 C -0.1275(5) 0.6711(3) -0.0897(3) 0.0618(15) Uani 1 1 d . . . . .
H12 H -0.201788 0.653727 -0.093832 0.074 Uiso 1 1 calc R U . . .
C13 C -0.0624(4) 0.6170(3) -0.0865(3) 0.0617(15) Uani 1 1 d . . . . .
H13 H -0.092616 0.564316 -0.087408 0.074 Uiso 1 1 calc R U . . .
C14 C -0.1608(5) 0.8079(3) -0.0852(3) 0.0630(15) Uani 1 1 d . . . . .
H14 H -0.232664 0.787041 -0.086720 0.076 Uiso 1 1 calc R U . . .
C15 C -0.1345(5) 0.8850(3) -0.0817(3) 0.0614(15) Uani 1 1 d . . . . .
H15 H -0.063931 0.905339 -0.082506 0.074 Uiso 1 1 calc R U . . .
C16 C -0.2069(4) 0.9427(3) -0.0764(3) 0.0545(14) Uani 1 1 d . . . . .
C17 C -0.1706(5) 1.0211(3) -0.0754(3) 0.0690(17) Uani 1 1 d . . . . .
H17 H -0.101840 1.036687 -0.080620 0.083 Uiso 1 1 calc R U . . .
C18 C -0.2331(5) 1.0766(3) -0.0670(3) 0.0653(16) Uani 1 1 d . . . . .
H18 H -0.205051 1.129386 -0.066718 0.078 Uiso 1 1 calc R U . . .
C19 C -0.3695(5) 0.9837(3) -0.0599(3) 0.0635(16) Uani 1 1 d . . . . .
H19 H -0.438257 0.969942 -0.054233 0.076 Uiso 1 1 calc R U . . .
C20 C -0.3106(5) 0.9249(3) -0.0688(3) 0.0602(15) Uani 1 1 d . . . . .
H20 H -0.340498 0.872144 -0.069764 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6259(4) 0.2118(4) 0.1076(4) 0.0597(15) Uani 1 1 d . . . . .
C22 C 0.6648(4) 0.2598(3) 0.1905(3) 0.0538(13) Uani 1 1 d . . . . .
C23 C 0.7039(5) 0.3454(3) 0.2199(4) 0.0639(16) Uani 1 1 d . . . . .
H23 H 0.705226 0.373364 0.186114 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7409(5) 0.3912(4) 0.2977(4) 0.0717(17) Uani 1 1 d . . . . .
H24 H 0.766005 0.449227 0.315624 0.086 Uiso 1 1 calc R U . . .
C25 C 0.7412(5) 0.3518(4) 0.3490(3) 0.0629(15) Uani 1 1 d . . . . .
C26 C 0.7041(5) 0.2647(4) 0.3204(4) 0.0770(18) Uani 1 1 d . . . . .
H26 H 0.703984 0.236777 0.354382 0.092 Uiso 1 1 calc R U . . .
C27 C 0.6683(5) 0.2205(4) 0.2435(4) 0.0709(17) Uani 1 1 d . . . . .
H27 H 0.645387 0.162327 0.225640 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8124(6) 0.4784(4) 0.4583(4) 0.089(2) Uani 1 1 d . . . . .
H28A H 0.750076 0.500278 0.438279 0.107 Uiso 1 1 calc R U . . .
H28B H 0.872805 0.497716 0.442282 0.107 Uiso 1 1 calc R U . . .
C29 C 0.8523(6) 0.5105(4) 0.5445(4) 0.0717(17) Uani 1 1 d . . . . .
C30 C 0.9458(6) 0.5775(4) 0.5877(4) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.985888 0.600574 0.562743 0.102 Uiso 1 1 calc R U . . .
C31 C 0.9810(6) 0.6111(4) 0.6666(4) 0.088(2) Uani 1 1 d . . . . .
H31 H 1.045418 0.655539 0.695014 0.106 Uiso 1 1 calc R U . . .
C32 C 0.9217(5) 0.5791(4) 0.7029(4) 0.0801(18) Uani 1 1 d . . . . .
H32 H 0.944119 0.603863 0.756332 0.096 Uiso 1 1 calc R U . . .
C33 C 0.8315(5) 0.5129(4) 0.6644(4) 0.0733(17) Uani 1 1 d . . . . .
C34 C 0.7962(6) 0.4771(4) 0.5833(4) 0.0839(19) Uani 1 1 d . . . . .
H34 H 0.734313 0.430520 0.555813 0.101 Uiso 1 1 calc R U . . .
C35 C 0.7642(6) 0.4831(4) 0.7069(4) 0.095(2) Uani 1 1 d . . . . .
H35A H 0.758279 0.530777 0.745740 0.114 Uiso 1 1 calc R U . . .
H35B H 0.688712 0.450984 0.671043 0.114 Uiso 1 1 calc R U . . .
C36 C 0.7691(5) 0.4011(3) 0.7852(3) 0.0617(15) Uani 1 1 d . . . . .
C37 C 0.6845(5) 0.4273(3) 0.8073(4) 0.0758(19) Uani 1 1 d . . . . .
H37 H 0.659256 0.470515 0.794963 0.091 Uiso 1 1 calc R U . . .
C38 C 0.6370(5) 0.3888(3) 0.8481(3) 0.0711(17) Uani 1 1 d . . . . .
H38 H 0.580826 0.407651 0.863472 0.085 Uiso 1 1 calc R U . . .
C39 C 0.6696(4) 0.3252(3) 0.8662(3) 0.0492(13) Uani 1 1 d . . . . .
C40 C 0.7566(5) 0.3005(3) 0.8446(4) 0.0713(18) Uani 1 1 d . . . . .
H40 H 0.781972 0.257493 0.857221 0.086 Uiso 1 1 calc R U . . .
C41 C 0.8051(5) 0.3379(4) 0.8055(4) 0.0768(18) Uani 1 1 d . . . . .
H41 H 0.863592 0.320495 0.792311 0.092 Uiso 1 1 calc R U . . .
C42 C 0.6118(4) 0.2815(3) 0.9053(3) 0.0526(13) Uani 1 1 d . . . . .
C43 C 0.3406(4) 0.1067(3) -0.0932(3) 0.0507(13) Uani 1 1 d . . . . .
C44 C 0.2284(4) 0.0462(3) -0.1326(3) 0.0532(13) Uani 1 1 d . . . . .
C45 C 0.1318(5) 0.0715(3) -0.1467(4) 0.0796(19) Uani 1 1 d . . . . .
H45 H 0.137187 0.128536 -0.128959 0.096 Uiso 1 1 calc R U . . .
C46 C 0.0273(5) 0.0162(4) -0.1859(4) 0.088(2) Uani 1 1 d . . . . .
H46 H -0.036842 0.035358 -0.196360 0.105 Uiso 1 1 calc R U . . .
C47 C 0.0185(5) -0.0689(4) -0.2097(4) 0.0761(18) Uani 1 1 d . . . . .
C48 C 0.1131(5) -0.0962(3) -0.1954(4) 0.0765(19) Uani 1 1 d . . . . .
H48 H 0.107438 -0.153297 -0.210945 0.092 Uiso 1 1 calc R U . . .
C49 C 0.2170(5) -0.0390(3) -0.1578(3) 0.0678(16) Uani 1 1 d . . . . .
H49 H 0.281335 -0.058146 -0.149120 0.081 Uiso 1 1 calc R U . . .
C50 C -0.1094(6) -0.2040(4) -0.2807(4) 0.102(2) Uani 1 1 d . . . . .
H50A H -0.087183 -0.226515 -0.240242 0.123 Uiso 1 1 calc R U . . .
H50B H -0.066511 -0.217924 -0.313871 0.123 Uiso 1 1 calc R U . . .
C51 C -0.2364(6) -0.2395(4) -0.3277(4) 0.0829(19) Uani 1 1 d . . . . .
C52 C -0.3169(7) -0.2185(6) -0.3002(5) 0.131(3) Uani 1 1 d . . . . .
H52 H -0.296467 -0.179814 -0.250322 0.157 Uiso 1 1 calc R U . . .
C53 C -0.4282(7) -0.2539(7) -0.3455(6) 0.128(3) Uani 1 1 d . . . . .
H53 H -0.482586 -0.239292 -0.325531 0.154 Uiso 1 1 calc R U . . .
C54 C -0.4605(8) -0.3081(6) -0.4167(6) 0.134(3) Uani 1 1 d . . . . .
H54 H -0.536504 -0.332367 -0.446830 0.160 Uiso 1 1 calc R U . . .
C55 C -0.3806(10) -0.3272(7) -0.4443(6) 0.179(6) Uani 1 1 d . . . . .
C56 C -0.2711(8) -0.2967(6) -0.4005(5) 0.131(3) Uani 1 1 d . . . . .
H56 H -0.218095 -0.315073 -0.420200 0.157 Uiso 1 1 calc R U . . .
C57 C -0.4360(10) -0.4170(6) -0.5203(7) 0.183(4) Uani 1 1 d . U . . .
H57A H -0.404644 -0.461453 -0.510035 0.220 Uiso 1 1 calc R U . . .
H57B H -0.517422 -0.434700 -0.536992 0.220 Uiso 1 1 calc R U . . .
C58 C -0.4449(6) -0.4585(4) -0.6421(4) 0.086(2) Uani 1 1 d . . . . .
C59 C -0.5163(6) -0.5376(5) -0.6700(4) 0.094(2) Uani 1 1 d . . . . .
H59 H -0.545028 -0.556295 -0.637610 0.113 Uiso 1 1 calc R U . . .
C60 C -0.5457(5) -0.5897(4) -0.7469(4) 0.0815(19) Uani 1 1 d . . . . .
H60 H -0.596160 -0.642314 -0.766033 0.098 Uiso 1 1 calc R U . . .
C61 C -0.4998(4) -0.5635(3) -0.7950(3) 0.0600(15) Uani 1 1 d . . . . .
C62 C -0.4258(5) -0.4835(4) -0.7643(4) 0.0723(17) Uani 1 1 d . . . . .
H62 H -0.393744 -0.464681 -0.795310 0.087 Uiso 1 1 calc R U . . .
C63 C -0.3996(6) -0.4320(4) -0.6886(4) 0.0806(18) Uani 1 1 d . . . . .
H63 H -0.350522 -0.378822 -0.669270 0.097 Uiso 1 1 calc R U . . .
C64 C -0.5250(4) -0.6192(3) -0.8742(3) 0.0549(14) Uani 1 1 d . . . . .
N1 N 0.3221(3) 0.3521(2) -0.0566(2) 0.0490(11) Uani 1 1 d . . . . .
N2 N -0.3323(4) 1.0601(2) -0.0592(3) 0.0545(11) Uani 1 1 d . . . . .
O1 O 0.6159(3) 0.2484(2) 0.0600(2) 0.0686(11) Uani 1 1 d . . . . .
O2 O 0.6007(4) 0.1332(2) 0.0824(2) 0.0825(12) Uani 1 1 d . . . . .
O3 O 0.7776(4) 0.3908(3) 0.4278(2) 0.0800(12) Uani 1 1 d . . . . .
O4 O 0.8184(3) 0.4323(2) 0.7429(3) 0.0820(12) Uani 1 1 d . . . . .
O5 O 0.5418(3) 0.3121(2) 0.9286(2) 0.0596(10) Uani 1 1 d . . . . .
O6 O 0.6354(3) 0.2149(2) 0.9097(2) 0.0633(10) Uani 1 1 d . . . . .
O7 O 0.3441(3) 0.18230(19) -0.0632(2) 0.0647(10) Uani 1 1 d . . . . .
O8 O 0.4268(3) 0.08028(19) -0.0924(2) 0.0644(10) Uani 1 1 d . . . . .
O9 O -0.0916(4) -0.1182(3) -0.2492(3) 0.1017(15) Uani 1 1 d . . . . .
O10 O -0.4061(6) -0.3953(5) -0.5661(3) 0.161(3) Uani 1 1 d . . . . .
O11 O -0.5927(3) -0.6896(2) -0.9032(2) 0.0679(10) Uani 1 1 d . . . . .
O12 O -0.4759(3) -0.5951(2) -0.9139(2) 0.0648(10) Uani 1 1 d . . . . .
Zn1 Zn 0.58187(5) 0.14688(3) -0.03714(4) 0.0502(2) Uani 1 1 d . . . . .
Zn2 Zn 0.44697(5) 0.29639(3) -0.01024(4) 0.0511(2) 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
C1 N1 1.340(6) . ?
C1 C2 1.365(7) . ?
C2 C3 1.386(6) . ?
C3 C4 1.383(6) . ?
C3 C6 1.462(6) . ?
C4 C5 1.361(6) . ?
C5 N1 1.332(6) . ?
C6 C7 1.313(6) . ?
C7 C8 1.455(6) . ?
C8 C9 1.403(6) . ?
C8 C13 1.402(7) . ?
C9 C10 1.369(6) . ?
C10 C11 1.394(7) . ?
C11 C12 1.380(7) . ?
C11 C14 1.469(6) . ?
C12 C13 1.359(6) . ?
C14 C15 1.306(6) . ?
C15 C16 1.475(6) . ?
C16 C17 1.362(7) . ?
C16 C20 1.386(7) . ?
C17 C18 1.355(6) . ?
C18 N2 1.331(6) . ?
C19 N2 1.332(6) . ?
C19 C20 1.366(6) . ?
C21 O2 1.256(6) . ?
C21 O1 1.259(6) . ?
C21 C22 1.461(7) . ?
C21 Zn1 2.544(6) . ?
C22 C23 1.371(7) . ?
C22 C27 1.392(7) . ?
C23 C24 1.371(7) . ?
C24 C25 1.367(7) . ?
C25 O3 1.372(6) . ?
C25 C26 1.394(7) . ?
C26 C27 1.354(8) . ?
C28 O3 1.400(7) . ?
C28 C29 1.492(8) . ?
C29 C30 1.375(9) . ?
C29 C34 1.375(8) . ?
C30 C31 1.368(8) . ?
C31 C32 1.346(8) . ?
C32 C33 1.337(8) . ?
C33 C34 1.407(8) . ?
C33 C35 1.499(7) . ?
C35 O4 1.426(7) . ?
C36 O4 1.358(6) . ?
C36 C41 1.375(7) . ?
C36 C37 1.379(7) . ?
C37 C38 1.390(7) . ?
C38 C39 1.348(7) . ?
C39 C40 1.394(6) . ?
C39 C42 1.488(6) . ?
C40 C41 1.358(7) . ?
C42 O6 1.263(5) . ?
C42 O5 1.245(5) . ?
C43 O8 1.265(5) . ?
C43 O7 1.255(5) . ?
C43 C44 1.474(7) . ?
C44 C45 1.366(7) . ?
C44 C49 1.381(6) . ?
C45 C46 1.367(7) . ?
C46 C47 1.385(7) . ?
C47 C48 1.360(8) . ?
C47 O9 1.387(7) . ?
C48 C49 1.374(7) . ?
C50 O9 1.384(7) . ?
C50 C51 1.536(9) . ?
C51 C56 1.355(9) . ?
C51 C52 1.352(9) . ?
C52 C53 1.367(10) . ?
C53 C54 1.316(11) . ?
C54 C55 1.338(13) . ?
C55 C56 1.336(11) . ?
C55 C57 1.667(13) . ?
C57 O10 1.203(12) . ?
C58 C59 1.376(9) . ?
C58 C63 1.361(8) . ?
C58 O10 1.436(9) . ?
C59 C60 1.395(8) . ?
C60 C61 1.391(7) . ?
C61 C62 1.397(7) . ?
C61 C64 1.458(7) . ?
C62 C63 1.379(8) . ?
C64 O11 1.239(6) . ?
C64 O12 1.256(6) . ?
C64 Zn2 2.496(6) 1_444 ?
N1 Zn2 2.121(4) . ?
N2 Zn1 2.025(4) 1_465 ?
O1 Zn1 2.036(4) . ?
O2 Zn1 2.353(4) . ?
O5 Zn2 1.985(3) 1_556 ?
O6 Zn1 1.961(3) 1_556 ?
O7 Zn2 1.975(3) . ?
O8 Zn1 1.938(4) . ?
O11 Zn2 2.241(4) 1_444 ?
O12 Zn2 2.062(4) 1_444 ?

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
N1 C1 C2 123.0(4) . . ?
C3 C2 C1 120.4(5) . . ?
C2 C3 C4 115.8(4) . . ?
C2 C3 C6 120.8(4) . . ?
C4 C3 C6 123.4(4) . . ?
C5 C4 C3 120.7(4) . . ?
N1 C5 C4 123.2(4) . . ?
C7 C6 C3 126.1(5) . . ?
C6 C7 C8 126.9(5) . . ?
C9 C8 C13 116.1(4) . . ?
C9 C8 C7 119.4(4) . . ?
C13 C8 C7 124.4(4) . . ?
C10 C9 C8 121.3(5) . . ?
C9 C10 C11 121.9(5) . . ?
C12 C11 C10 116.3(4) . . ?
C12 C11 C14 119.5(5) . . ?
C10 C11 C14 124.2(5) . . ?
C13 C12 C11 122.6(5) . . ?
C12 C13 C8 121.5(5) . . ?
C15 C14 C11 126.4(5) . . ?
C14 C15 C16 125.7(5) . . ?
C17 C16 C20 115.4(4) . . ?
C17 C16 C15 119.8(5) . . ?
C20 C16 C15 124.8(5) . . ?
C18 C17 C16 121.0(5) . . ?
N2 C18 C17 123.9(5) . . ?
N2 C19 C20 122.6(5) . . ?
C19 C20 C16 121.0(5) . . ?
O2 C21 O1 118.8(6) . . ?
O2 C21 C22 120.5(6) . . ?
O1 C21 C22 120.7(5) . . ?
O2 C21 Zn1 66.8(3) . . ?
O1 C21 Zn1 52.4(3) . . ?
C22 C21 Zn1 170.7(4) . . ?
C23 C22 C27 116.9(5) . . ?
C23 C22 C21 121.5(5) . . ?
C27 C22 C21 121.5(5) . . ?
C24 C23 C22 122.1(5) . . ?
C25 C24 C23 120.3(6) . . ?
C24 C25 O3 125.5(5) . . ?
C24 C25 C26 118.5(6) . . ?
O3 C25 C26 116.0(5) . . ?
C27 C26 C25 120.4(6) . . ?
C26 C27 C22 121.7(5) . . ?
O3 C28 C29 110.6(5) . . ?
C30 C29 C34 117.7(6) . . ?
C30 C29 C28 120.2(6) . . ?
C34 C29 C28 122.1(6) . . ?
C31 C30 C29 121.5(6) . . ?
C32 C31 C30 119.4(7) . . ?
C31 C32 C33 122.0(6) . . ?
C32 C33 C34 118.8(6) . . ?
C32 C33 C35 119.9(6) . . ?
C34 C33 C35 121.1(6) . . ?
C29 C34 C33 120.5(6) . . ?
O4 C35 C33 109.2(5) . . ?
O4 C36 C41 117.2(5) . . ?
O4 C36 C37 124.4(5) . . ?
C41 C36 C37 118.4(5) . . ?
C38 C37 C36 119.6(5) . . ?
C39 C38 C37 122.3(5) . . ?
C38 C39 C40 117.3(5) . . ?
C38 C39 C42 120.9(4) . . ?
C40 C39 C42 121.7(4) . . ?
C41 C40 C39 121.4(5) . . ?
C40 C41 C36 120.9(5) . . ?
O6 C42 O5 125.6(5) . . ?
O6 C42 C39 116.9(4) . . ?
O5 C42 C39 117.4(4) . . ?
O8 C43 O7 124.0(4) . . ?
O8 C43 C44 118.9(4) . . ?
O7 C43 C44 117.1(4) . . ?
C45 C44 C49 117.2(5) . . ?
C45 C44 C43 121.8(4) . . ?
C49 C44 C43 121.0(5) . . ?
C44 C45 C46 122.5(5) . . ?
C45 C46 C47 119.0(5) . . ?
C48 C47 C46 120.0(5) . . ?
C48 C47 O9 126.7(5) . . ?
C46 C47 O9 113.3(5) . . ?
C47 C48 C49 119.6(5) . . ?
C44 C49 C48 121.8(5) . . ?
O9 C50 C51 105.6(6) . . ?
C56 C51 C52 117.3(7) . . ?
C56 C51 C50 118.8(7) . . ?
C52 C51 C50 123.9(7) . . ?
C53 C52 C51 120.2(7) . . ?
C52 C53 C54 121.7(8) . . ?
C53 C54 C55 117.8(9) . . ?
C54 C55 C56 122.0(9) . . ?
C54 C55 C57 109.0(10) . . ?
C56 C55 C57 124.5(9) . . ?
C51 C56 C55 120.7(8) . . ?
O10 C57 C55 99.1(10) . . ?
C59 C58 C63 120.1(6) . . ?
C59 C58 O10 128.8(6) . . ?
C63 C58 O10 111.1(7) . . ?
C58 C59 C60 120.1(6) . . ?
C61 C60 C59 120.4(6) . . ?
C60 C61 C62 117.9(6) . . ?
C60 C61 C64 120.8(5) . . ?
C62 C61 C64 121.2(5) . . ?
C63 C62 C61 120.9(6) . . ?
C62 C63 C58 120.5(6) . . ?
O11 C64 O12 119.1(5) . . ?
O11 C64 C61 122.2(5) . . ?
O12 C64 C61 118.6(5) . . ?
O11 C64 Zn2 63.7(3) . 1_444 ?
O12 C64 Zn2 55.5(3) . 1_444 ?
C61 C64 Zn2 174.1(4) . 1_444 ?
C5 N1 C1 116.7(4) . . ?
C5 N1 Zn2 119.0(3) . . ?
C1 N1 Zn2 122.3(3) . . ?
C19 N2 C18 116.1(4) . . ?
C19 N2 Zn1 120.3(3) . 1_465 ?
C18 N2 Zn1 123.3(3) . 1_465 ?
C21 O1 Zn1 98.3(3) . . ?
C21 O2 Zn1 83.7(4) . . ?
C25 O3 C28 117.5(5) . . ?
C36 O4 C35 116.9(4) . . ?
C42 O5 Zn2 139.9(3) . 1_556 ?
C42 O6 Zn1 127.0(3) . 1_556 ?
C43 O7 Zn2 143.2(3) . . ?
C43 O8 Zn1 125.7(3) . . ?
C50 O9 C47 118.1(5) . . ?
C57 O10 C58 114.5(9) . . ?
C64 O11 Zn2 86.6(3) . 1_444 ?
C64 O12 Zn2 94.4(3) . 1_444 ?
O8 Zn1 O6 113.46(17) . 1_554 ?
O8 Zn1 N2 101.99(16) . 1_645 ?
O6 Zn1 N2 97.32(15) 1_554 1_645 ?
O8 Zn1 O1 117.79(15) . . ?
O6 Zn1 O1 93.05(16) 1_554 . ?
N2 Zn1 O1 130.36(17) 1_645 . ?
O8 Zn1 O2 97.07(16) . . ?
O6 Zn1 O2 146.22(15) 1_554 . ?
N2 Zn1 O2 89.75(15) 1_645 . ?
O1 Zn1 O2 58.58(15) . . ?
O8 Zn1 C21 111.78(16) . . ?
O6 Zn1 C21 119.57(18) 1_554 . ?
N2 Zn1 C21 110.14(18) 1_645 . ?
O1 Zn1 C21 29.32(15) . . ?
O2 Zn1 C21 29.40(15) . . ?
O7 Zn2 O5 108.17(15) . 1_554 ?
O7 Zn2 O12 150.87(15) . 1_666 ?
O5 Zn2 O12 99.98(15) 1_554 1_666 ?
O7 Zn2 N1 93.19(15) . . ?
O5 Zn2 N1 97.77(15) 1_554 . ?
O12 Zn2 N1 90.24(15) 1_666 . ?
O7 Zn2 O11 91.05(15) . 1_666 ?
O5 Zn2 O11 156.51(15) 1_554 1_666 ?
O12 Zn2 O11 59.84(14) 1_666 1_666 ?
N1 Zn2 O11 94.40(14) . 1_666 ?
O7 Zn2 C64 120.76(17) . 1_666 ?
O5 Zn2 C64 129.16(16) 1_554 1_666 ?
O12 Zn2 C64 30.12(14) 1_666 1_666 ?
N1 Zn2 C64 92.73(16) . 1_666 ?
O11 Zn2 C64 29.72(14) 1_666 1_666 ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1882568'
loop_
_audit_author_name
_audit_author_address
1
;1
China
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22.50 N2.50 O6 Zn'
_chemical_formula_weight         567.36

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.831(2)
_cell_length_b                   12.567(3)
_cell_length_c                   13.429(3)
_cell_angle_alpha                94.747(8)
_cell_angle_beta                 100.867(8)
_cell_angle_gamma                109.277(7)
_cell_volume                     1364.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3977
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      23.59

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.946
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19869
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         30.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7497
_reflns_number_gt                5056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+0.6572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7497
_refine_ls_number_parameters     362
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.021
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.8134(4) 0.3881(3) 0.6824(2) 0.0510(7) Uani 1 1 d . . . . .
C2 C 1.6924(4) 0.3713(2) 0.7478(2) 0.0473(7) Uani 1 1 d . . . . .
C3 C 1.5901(4) 0.4346(3) 0.7428(3) 0.0559(8) Uani 1 1 d . . . . .
H3 H 1.6001 0.4892 0.6994 0.067 Uiso 1 1 calc R U . . .
C4 C 1.4735(4) 0.4183(3) 0.8011(3) 0.0553(8) Uani 1 1 d . . . . .
H4 H 1.4046 0.4609 0.7963 0.066 Uiso 1 1 calc R U . . .
C5 C 1.4599(4) 0.3380(3) 0.8670(2) 0.0492(7) Uani 1 1 d . . . . .
C6 C 1.5621(4) 0.2742(3) 0.8732(3) 0.0558(8) Uani 1 1 d . . . . .
H6 H 1.5529 0.2202 0.9173 0.067 Uiso 1 1 calc R U . . .
C7 C 1.6768(4) 0.2906(3) 0.8144(3) 0.0527(7) Uani 1 1 d . . . . .
H7 H 1.7448 0.2475 0.8189 0.063 Uiso 1 1 calc R U . . .
C8 C 1.2308(4) 0.3702(3) 0.9173(3) 0.0594(8) Uani 1 1 d . . . . .
H8A H 1.1750 0.3605 0.8458 0.071 Uiso 1 1 calc R U . . .
H8B H 1.2856 0.4512 0.9424 0.071 Uiso 1 1 calc R U . . .
C9 C 1.1098(4) 0.3185(3) 0.9789(2) 0.0509(7) Uani 1 1 d . . . . .
C10 C 1.0818(5) 0.3859(3) 1.0540(3) 0.0869(14) Uani 1 1 d . . . . .
H10 H 1.1424 0.4637 1.0688 0.104 Uiso 1 1 calc R U . . .
C11 C 0.9645(7) 0.3383(4) 1.1072(4) 0.127(3) Uani 1 1 d . . . . .
H11 H 0.9461 0.3840 1.1582 0.153 Uiso 1 1 calc R U . . .
C12 C 0.8735(6) 0.2227(4) 1.0853(3) 0.0968(17) Uani 1 1 d . . . . .
H12 H 0.7942 0.1911 1.1218 0.116 Uiso 1 1 calc R U . . .
C13 C 0.8993(4) 0.1538(3) 1.0098(2) 0.0516(7) Uani 1 1 d . . . . .
C14 C 1.0156(4) 0.2028(3) 0.9568(2) 0.0479(7) Uani 1 1 d . . . . .
H14 H 1.0320 0.1575 0.9045 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7894(4) 0.0305(3) 0.9786(3) 0.0557(8) Uani 1 1 d . . . . .
H15A H 0.8464 -0.0139 0.9495 0.067 Uiso 1 1 calc R U . . .
H15B H 0.7541 -0.0017 1.0372 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5483(4) -0.0678(2) 0.8425(2) 0.0452(7) Uani 1 1 d . . . . .
C17 C 0.4347(4) -0.0540(2) 0.7627(2) 0.0526(8) Uani 1 1 d . . . . .
H17 H 0.4334 0.0186 0.7548 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3247(4) -0.1471(2) 0.6959(2) 0.0473(7) Uani 1 1 d . . . . .
H18 H 0.2483 -0.1371 0.6429 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3246(3) -0.2565(2) 0.7053(2) 0.0368(6) Uani 1 1 d . . . . .
C20 C 0.4392(4) -0.2683(2) 0.7854(2) 0.0477(7) Uani 1 1 d . . . . .
H20 H 0.4412 -0.3408 0.7928 0.057 Uiso 1 1 calc R U . . .
C21 C 0.5506(4) -0.1757(2) 0.8546(2) 0.0514(8) Uani 1 1 d . . . . .
H21 H 0.6258 -0.1855 0.9083 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2046(3) -0.3562(2) 0.6303(2) 0.0401(6) Uani 1 1 d . . . . .
C23 C -0.1546(5) -0.2108(3) 0.4051(3) 0.0700(11) Uani 1 1 d . . . . .
H23 H -0.0711 -0.1815 0.3710 0.084 Uiso 1 1 calc R U . . .
C24 C -0.2523(6) -0.1484(3) 0.4210(3) 0.0792(13) Uani 1 1 d . . . . .
H24 H -0.2328 -0.0778 0.3992 0.095 Uiso 1 1 calc R U . . .
C25 C -0.3780(5) -0.1907(3) 0.4688(3) 0.0621(9) Uani 1 1 d . . . . .
C26 C -0.4026(5) -0.2965(3) 0.4989(4) 0.0770(12) Uani 1 1 d . . . . .
H26 H -0.4893 -0.3296 0.5295 0.092 Uiso 1 1 calc R U . . .
C27 C -0.2960(5) -0.3523(3) 0.4828(3) 0.0685(10) Uani 1 1 d . . . . .
H27 H -0.3107 -0.4220 0.5057 0.082 Uiso 1 1 calc R U . . .
C28 C -0.4883(6) -0.1295(4) 0.4878(3) 0.0757(12) Uani 1 1 d . . . . .
H28 H -0.5922 -0.1688 0.4981 0.091 Uiso 1 1 calc R U . . .
N3 N -0.4398(5) -0.0224(3) 0.4898(3) 0.0829(11) Uani 1 1 d . . . . .
N1 N -0.1747(3) -0.3115(2) 0.43665(19) 0.0468(6) Uani 1 1 d . . . . .
O1 O 0.1081(3) -0.33555(18) 0.55958(16) 0.0551(5) Uani 1 1 d . . . . .
O2 O 0.2064(3) -0.45397(16) 0.64191(17) 0.0528(5) Uani 1 1 d . . . . .
O3 O 0.6516(3) 0.03111(17) 0.90362(19) 0.0624(6) Uani 1 1 d . . . . .
O4 O 1.3488(3) 0.3139(2) 0.92683(19) 0.0632(6) Uani 1 1 d . . . . .
O5 O 1.8234(3) 0.4595(2) 0.62157(19) 0.0633(6) Uani 1 1 d . . . . .
O6 O 1.9081(3) 0.3302(2) 0.68853(18) 0.0598(6) Uani 1 1 d . . . . .
Zn1 Zn -0.02270(4) -0.40280(2) 0.41968(2) 0.03973(12) Uani 1 1 d . . . . .
C30 C 0.060(2) 0.0944(16) 0.2671(11) 0.126(4) Uani 0.5 1 d . U P . .
N2 N -0.015(2) 0.0071(12) 0.2523(10) 0.158(5) Uani 0.5 1 d . U P . .
C31 C 0.1468(18) 0.2145(16) 0.2750(10) 0.154(5) Uani 0.5 1 d . U P . .
H31A H 0.1268 0.2373 0.2087 0.230 Uiso 0.5 1 calc R U P . .
H31B H 0.2628 0.2311 0.2995 0.230 Uiso 0.5 1 calc R U P . .
H31C H 0.1086 0.2555 0.3222 0.230 Uiso 0.5 1 calc R U P . .


_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
C1 O5 1.256(4) . ?
C1 O6 1.273(4) . ?
C1 C2 1.480(4) . ?
C1 Zn1 2.470(3) 2_756 ?
C2 C3 1.383(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 O4 1.357(4) . ?
C5 C6 1.388(4) . ?
C6 C7 1.372(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.433(4) . ?
C8 C9 1.487(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.374(5) . ?
C9 C14 1.389(4) . ?
C10 C11 1.372(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(4) . ?
C13 C15 1.505(4) . ?
C14 H14 0.9300 . ?
C15 O3 1.428(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O3 1.361(3) . ?
C16 C21 1.384(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.366(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(4) . ?
C19 C22 1.489(4) . ?
C20 C21 1.380(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O1 1.255(3) . ?
C22 O2 1.257(3) . ?
C23 N1 1.335(4) . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(5) . ?
C25 C28 1.471(5) . ?
C26 C27 1.382(5) . ?
C26 H26 0.9300 . ?
C27 N1 1.317(4) . ?
C27 H27 0.9300 . ?
C28 N3 1.267(5) . ?
C28 H28 0.9300 . ?
N3 N3 1.414(6) 2_456 ?
N1 Zn1 2.064(2) . ?
O1 Zn1 1.963(2) . ?
O2 Zn1 1.969(2) 2_546 ?
O5 Zn1 2.246(2) 2_756 ?
O6 Zn1 2.033(2) 2_756 ?
Zn1 O2 1.969(2) 2_546 ?
Zn1 O6 2.033(2) 2_756 ?
Zn1 O5 2.246(2) 2_756 ?
Zn1 C1 2.470(3) 2_756 ?
C30 N2 1.056(17) . ?
C30 C31 1.43(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O5 C1 O6 120.1(3) . . ?
O5 C1 C2 120.3(3) . . ?
O6 C1 C2 119.7(3) . . ?
O5 C1 Zn1 64.86(18) . 2_756 ?
O6 C1 Zn1 55.20(16) . 2_756 ?
C2 C1 Zn1 174.9(2) . 2_756 ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 121.2(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
O4 C5 C4 124.5(3) . . ?
O4 C5 C6 115.5(3) . . ?
C4 C5 C6 120.0(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 C9 107.9(3) . . ?
O4 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O4 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C14 119.0(3) . . ?
C10 C9 C8 120.3(3) . . ?
C14 C9 C8 120.6(3) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 C15 120.7(3) . . ?
C12 C13 C15 120.6(3) . . ?
C13 C14 C9 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
O3 C15 C13 105.2(2) . . ?
O3 C15 H15A 110.7 . . ?
C13 C15 H15A 110.7 . . ?
O3 C15 H15B 110.7 . . ?
C13 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
O3 C16 C21 125.4(3) . . ?
O3 C16 C17 114.4(3) . . ?
C21 C16 C17 120.2(3) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 117.8(2) . . ?
C20 C19 C22 122.2(2) . . ?
C18 C19 C22 120.0(2) . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 118.8(3) . . ?
C20 C21 H21 120.6 . . ?
C16 C21 H21 120.6 . . ?
O1 C22 O2 124.8(3) . . ?
O1 C22 C19 116.9(2) . . ?
O2 C22 C19 118.4(3) . . ?
N1 C23 C24 122.7(3) . . ?
N1 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 117.9(3) . . ?
C24 C25 C28 122.9(3) . . ?
C26 C25 C28 119.2(3) . . ?
C27 C26 C25 118.8(4) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N1 C27 C26 123.3(3) . . ?
N1 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N3 C28 C25 119.0(4) . . ?
N3 C28 H28 120.5 . . ?
C25 C28 H28 120.5 . . ?
C28 N3 N3 111.4(4) . 2_456 ?
C27 N1 C23 117.5(3) . . ?
C27 N1 Zn1 119.1(2) . . ?
C23 N1 Zn1 123.3(2) . . ?
C22 O1 Zn1 139.57(19) . . ?
C22 O2 Zn1 124.40(19) . 2_546 ?
C16 O3 C15 119.7(2) . . ?
C5 O4 C8 118.1(2) . . ?
C1 O5 Zn1 84.7(2) . 2_756 ?
C1 O6 Zn1 93.85(19) . 2_756 ?
O1 Zn1 O2 134.70(10) . 2_546 ?
O1 Zn1 O6 112.10(10) . 2_756 ?
O2 Zn1 O6 110.99(10) 2_546 2_756 ?
O1 Zn1 N1 89.78(10) . . ?
O2 Zn1 N1 94.04(10) 2_546 . ?
O6 Zn1 N1 102.56(10) 2_756 . ?
O1 Zn1 O5 92.37(10) . 2_756 ?
O2 Zn1 O5 96.18(9) 2_546 2_756 ?
O6 Zn1 O5 61.37(9) 2_756 2_756 ?
N1 Zn1 O5 163.29(9) . 2_756 ?
O1 Zn1 C1 103.84(10) . 2_756 ?
O2 Zn1 C1 105.77(10) 2_546 2_756 ?
O6 Zn1 C1 30.95(10) 2_756 2_756 ?
N1 Zn1 C1 133.35(11) . 2_756 ?
O5 Zn1 C1 30.42(9) 2_756 2_756 ?
N2 C30 C31 172(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
O5 C1 C2 C3 -0.4(5) . . . . ?
O6 C1 C2 C3 179.3(3) . . . . ?
O5 C1 C2 C7 178.6(3) . . . . ?
O6 C1 C2 C7 -1.7(5) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 O4 -179.2(3) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
O4 C5 C6 C7 178.9(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
C3 C2 C7 C6 0.3(5) . . . . ?
C1 C2 C7 C6 -178.8(3) . . . . ?
O4 C8 C9 C10 124.4(4) . . . . ?
O4 C8 C9 C14 -60.0(4) . . . . ?
C14 C9 C10 C11 1.2(7) . . . . ?
C8 C9 C10 C11 176.9(5) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
C10 C11 C12 C13 0.0(10) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C11 C12 C13 C15 -173.9(5) . . . . ?
C12 C13 C14 C9 1.6(5) . . . . ?
C15 C13 C14 C9 174.9(3) . . . . ?
C10 C9 C14 C13 -1.9(5) . . . . ?
C8 C9 C14 C13 -177.6(3) . . . . ?
C14 C13 C15 O3 -87.9(4) . . . . ?
C12 C13 C15 O3 85.3(4) . . . . ?
O3 C16 C17 C18 179.7(3) . . . . ?
C21 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C17 C18 C19 C22 -179.2(3) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C22 C19 C20 C21 179.8(3) . . . . ?
C19 C20 C21 C16 -0.7(5) . . . . ?
O3 C16 C21 C20 -179.1(3) . . . . ?
C17 C16 C21 C20 0.6(5) . . . . ?
C20 C19 C22 O1 -178.8(3) . . . . ?
C18 C19 C22 O1 0.8(4) . . . . ?
C20 C19 C22 O2 1.4(4) . . . . ?
C18 C19 C22 O2 -179.0(3) . . . . ?
N1 C23 C24 C25 -1.5(7) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C23 C24 C25 C28 -179.5(4) . . . . ?
C24 C25 C26 C27 2.3(7) . . . . ?
C28 C25 C26 C27 -178.6(4) . . . . ?
C25 C26 C27 N1 -2.5(7) . . . . ?
C24 C25 C28 N3 -22.1(7) . . . . ?
C26 C25 C28 N3 158.8(4) . . . . ?
C25 C28 N3 N3 -179.2(4) . . . 2_456 ?
C26 C27 N1 C23 0.6(6) . . . . ?
C26 C27 N1 Zn1 179.1(3) . . . . ?
C24 C23 N1 C27 1.4(6) . . . . ?
C24 C23 N1 Zn1 -177.0(3) . . . . ?
O2 C22 O1 Zn1 -24.8(5) . . . . ?
C19 C22 O1 Zn1 155.3(2) . . . . ?
O1 C22 O2 Zn1 -19.1(4) . . . 2_546 ?
C19 C22 O2 Zn1 160.75(19) . . . 2_546 ?
C21 C16 O3 C15 9.1(5) . . . . ?
C17 C16 O3 C15 -170.6(3) . . . . ?
C13 C15 O3 C16 164.6(3) . . . . ?
C4 C5 O4 C8 3.9(5) . . . . ?
C6 C5 O4 C8 -174.8(3) . . . . ?
C9 C8 O4 C5 172.3(3) . . . . ?
O6 C1 O5 Zn1 0.4(3) . . . 2_756 ?
C2 C1 O5 Zn1 -179.9(3) . . . 2_756 ?
O5 C1 O6 Zn1 -0.5(3) . . . 2_756 ?
C2 C1 O6 Zn1 179.9(2) . . . 2_756 ?

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1882564'
loop_
_audit_author_name
_audit_author_address
1
;1
China
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23.50 N1.50 O6 Zn'
_chemical_formula_weight         578.38

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0045(10)
_cell_length_b                   12.3297(15)
_cell_length_c                   12.9229(14)
_cell_angle_alpha                93.075(4)
_cell_angle_beta                 108.765(3)
_cell_angle_gamma                99.295(4)
_cell_volume                     1332.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1911
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      21.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.969
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15712
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.675
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4676
_reflns_number_gt                3900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+0.1387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4676
_refine_ls_number_parameters     371
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.075
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2832(3) 0.1344(2) -0.3434(2) 0.0328(6) Uani 1 1 d . . . . .
C2 C -0.1661(3) 0.2073(2) -0.2450(2) 0.0345(7) Uani 1 1 d . . . . .
C3 C -0.1831(4) 0.2002(2) -0.1423(2) 0.0387(7) Uani 1 1 d . . . . .
H3 H -0.2691 0.1514 -0.1359 0.046 Uiso 1 1 calc R U . . .
C4 C -0.0756(4) 0.2637(3) -0.0503(3) 0.0436(8) Uani 1 1 d . . . . .
H4 H -0.0899 0.2586 0.0175 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0544(4) 0.3355(3) -0.0583(3) 0.0439(8) Uani 1 1 d . . . . .
C6 C 0.0717(4) 0.3463(3) -0.1600(3) 0.0524(9) Uani 1 1 d . . . . .
H6 H 0.1565 0.3963 -0.1665 0.063 Uiso 1 1 calc R U . . .
C7 C -0.0378(4) 0.2822(3) -0.2516(3) 0.0478(8) Uani 1 1 d . . . . .
H7 H -0.0254 0.2894 -0.3198 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3025(4) 0.4585(3) 0.0416(3) 0.0554(9) Uani 1 1 d . . . . .
H8A H 0.2811 0.5242 0.0056 0.066 Uiso 1 1 calc R U . . .
H8B H 0.3587 0.4184 0.0045 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3545(5) 0.5620(3) 0.2250(3) 0.0662(11) Uani 1 1 d . . . . .
H9 H 0.2676 0.5951 0.1926 0.079 Uiso 1 1 calc R U . . .
C10 C 0.4369(5) 0.5864(3) 0.3364(3) 0.0741(13) Uani 1 1 d . . . . .
H10 H 0.4042 0.6347 0.3787 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5678(4) 0.5390(3) 0.3851(3) 0.0571(10) Uani 1 1 d . . . . .
H11 H 0.6254 0.5573 0.4596 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6132(4) 0.4642(2) 0.3226(3) 0.0426(7) Uani 1 1 d . . . . .
C13 C 0.5284(4) 0.4397(3) 0.2107(3) 0.0436(8) Uani 1 1 d . . . . .
H13 H 0.5585 0.3897 0.1686 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7440(4) 0.4051(3) 0.3792(3) 0.0483(8) Uani 1 1 d . . . . .
H14A H 0.7963 0.4380 0.4548 0.058 Uiso 1 1 calc R U . . .
H14B H 0.6999 0.3280 0.3797 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9778(4) 0.3535(2) 0.3573(3) 0.0408(7) Uani 1 1 d . . . . .
C16 C 1.0004(4) 0.2951(3) 0.4472(3) 0.0431(8) Uani 1 1 d . . . . .
H16 H 0.9349 0.2964 0.4900 0.052 Uiso 1 1 calc R U . . .
C17 C 1.1214(4) 0.2345(2) 0.4733(3) 0.0400(7) Uani 1 1 d . . . . .
H17 H 1.1363 0.1947 0.5338 0.048 Uiso 1 1 calc R U . . .
C18 C 1.2207(4) 0.2316(2) 0.4113(2) 0.0359(7) Uani 1 1 d . . . . .
C19 C 1.2005(4) 0.2951(2) 0.3239(3) 0.0399(7) Uani 1 1 d . . . . .
H19 H 1.2689 0.2966 0.2831 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0802(4) 0.3560(3) 0.2970(3) 0.0463(8) Uani 1 1 d . . . . .
H20 H 1.0680 0.3985 0.2385 0.056 Uiso 1 1 calc R U . . .
C21 C 1.3404(4) 0.1571(2) 0.4360(2) 0.0360(7) Uani 1 1 d . . . . .
C22 C -0.8442(4) -0.0261(3) -0.3455(3) 0.0415(7) Uani 1 1 d . . . . .
H22 H -0.8929 -0.0127 -0.4177 0.050 Uiso 1 1 calc R U . . .
C23 C -0.9221(4) -0.0135(3) -0.2713(2) 0.0418(7) Uani 1 1 d . . . . .
H23 H -1.0215 0.0072 -0.2936 0.050 Uiso 1 1 calc R U . . .
C24 C -0.8521(4) -0.0317(2) -0.1637(2) 0.0372(7) Uani 1 1 d . . . . .
C25 C -0.7072(4) -0.0663(3) -0.1371(3) 0.0480(8) Uani 1 1 d . . . . .
H25 H -0.6569 -0.0813 -0.0659 0.058 Uiso 1 1 calc R U . . .
C26 C -0.6376(4) -0.0785(3) -0.2166(3) 0.0456(8) Uani 1 1 d . . . . .
H26 H -0.5412 -0.1033 -0.1976 0.055 Uiso 1 1 calc R U . . .
C27 C -0.8383(4) 0.0391(3) 0.0239(3) 0.0462(8) Uani 1 1 d . . . . .
H27 H -0.7299 0.0661 0.0398 0.055 Uiso 1 1 calc R U . . .
C28 C -0.9293(4) -0.0148(3) -0.0798(3) 0.0405(7) Uani 1 1 d . . . . .
C29 C -1.0915(4) -0.0528(3) -0.1040(3) 0.0446(8) Uani 1 1 d . . . . .
H29 H -1.1535 -0.0874 -0.1737 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6303(10) 0.7720(7) 0.2291(7) 0.076(2) Uani 0.5 1 d . U P . .
H30A H 0.7432 0.7995 0.2511 0.113 Uiso 0.5 1 calc R U P . .
H30B H 0.6117 0.6998 0.2523 0.113 Uiso 0.5 1 calc R U P . .
H30C H 0.5821 0.8212 0.2626 0.113 Uiso 0.5 1 calc R U P . .
N2 N 0.5083(13) 0.7630(8) 0.0161(8) 0.108(3) Uani 0.5 1 d . U P . .
C52 C 0.3993(4) 0.4892(3) 0.1613(3) 0.0474(8) Uani 1 1 d . . . . .
N1 N -0.7024(3) -0.05637(19) -0.31921(19) 0.0324(5) Uani 1 1 d . . . . .
O1 O -0.2659(3) 0.14437(17) -0.43559(17) 0.0437(5) Uani 1 1 d . . . . .
O2 O -0.3913(3) 0.06687(17) -0.32675(17) 0.0436(5) Uani 1 1 d . . . . .
O3 O 0.1574(3) 0.3904(2) 0.03940(18) 0.0607(7) Uani 1 1 d . . . . .
O4 O 0.8575(3) 0.4128(2) 0.32228(19) 0.0534(6) Uani 1 1 d . . . . .
O5 O 1.3296(3) 0.08826(18) 0.50258(18) 0.0491(6) Uani 1 1 d . . . . .
O6 O 1.4421(3) 0.16494(18) 0.38785(19) 0.0474(6) Uani 1 1 d . . . . .
Zn1 Zn -0.58103(4) -0.04860(3) -0.42771(2) 0.02951(14) Uani 1 1 d . . . . .
C31 C 0.5602(11) 0.7649(7) 0.1094(9) 0.071(2) Uani 0.5 1 d . U P . .


_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
C1 O2 1.256(3) . ?
C1 O1 1.261(3) . ?
C1 C2 1.497(4) . ?
C2 C7 1.386(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.371(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 O3 1.366(4) . ?
C5 C6 1.383(5) . ?
C6 C7 1.376(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.426(4) . ?
C8 C52 1.503(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C52 1.378(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(4) . ?
C12 C14 1.495(4) . ?
C13 C52 1.387(4) . ?
C13 H13 0.9300 . ?
C14 O4 1.433(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O4 1.374(3) . ?
C15 C16 1.377(4) . ?
C15 C20 1.383(4) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(4) . ?
C18 C21 1.496(4) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O5 1.255(4) . ?
C21 O6 1.257(4) . ?
C22 N1 1.332(4) . ?
C22 C23 1.374(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(4) . ?
C24 C28 1.487(4) . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C26 N1 1.329(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(4) . ?
C27 C29 1.391(4) 2_355 ?
C27 H27 0.9300 . ?
C28 C29 1.386(4) . ?
C29 C27 1.391(4) 2_355 ?
C29 H29 0.9300 . ?
C30 C31 1.463(13) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N2 C31 1.142(11) . ?
N1 Zn1 2.034(2) . ?
O1 Zn1 2.025(2) 2_454 ?
O2 Zn1 2.057(2) . ?
O5 Zn1 2.107(2) 1_756 ?
O6 Zn1 2.033(2) 2_655 ?
Zn1 O1 2.025(2) 2_454 ?
Zn1 O6 2.033(2) 2_655 ?
Zn1 O5 2.107(2) 1_354 ?
Zn1 Zn1 2.9130(6) 2_454 ?

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 C1 O1 125.0(3) . . ?
O2 C1 C2 116.8(3) . . ?
O1 C1 C2 118.2(3) . . ?
C7 C2 C3 117.7(3) . . ?
C7 C2 C1 122.4(3) . . ?
C3 C2 C1 119.9(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O3 C5 C6 125.5(3) . . ?
O3 C5 C4 114.7(3) . . ?
C6 C5 C4 119.8(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.8(3) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
O3 C8 C52 105.5(3) . . ?
O3 C8 H8A 110.6 . . ?
C52 C8 H8A 110.6 . . ?
O3 C8 H8B 110.6 . . ?
C52 C8 H8B 110.6 . . ?
H8A C8 H8B 108.8 . . ?
C52 C9 C10 120.9(3) . . ?
C52 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 C14 118.9(3) . . ?
C13 C12 C14 121.5(3) . . ?
C52 C13 C12 120.8(3) . . ?
C52 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O4 C14 C12 109.2(3) . . ?
O4 C14 H14A 109.8 . . ?
C12 C14 H14A 109.8 . . ?
O4 C14 H14B 109.8 . . ?
C12 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
O4 C15 C16 123.7(3) . . ?
O4 C15 C20 116.0(3) . . ?
C16 C15 C20 120.3(3) . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C21 119.7(3) . . ?
C19 C18 C21 121.9(3) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
O5 C21 O6 124.1(3) . . ?
O5 C21 C18 117.0(3) . . ?
O6 C21 C18 118.8(3) . . ?
N1 C22 C23 123.2(3) . . ?
N1 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 117.2(3) . . ?
C23 C24 C28 121.3(3) . . ?
C25 C24 C28 121.5(3) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N1 C26 C25 122.8(3) . . ?
N1 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C29 120.4(3) . 2_355 ?
C28 C27 H27 119.8 . . ?
C29 C27 H27 119.8 2_355 . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 C24 120.5(3) . . ?
C27 C28 C24 119.9(3) . . ?
C28 C29 C27 120.0(3) . 2_355 ?
C28 C29 H29 120.0 . . ?
C27 C29 H29 120.0 2_355 . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C52 C13 119.0(3) . . ?
C9 C52 C8 120.1(3) . . ?
C13 C52 C8 120.8(3) . . ?
C26 N1 C22 117.3(2) . . ?
C26 N1 Zn1 122.17(19) . . ?
C22 N1 Zn1 120.0(2) . . ?
C1 O1 Zn1 120.58(19) . 2_454 ?
C1 O2 Zn1 133.62(19) . . ?
C5 O3 C8 119.2(3) . . ?
C15 O4 C14 116.7(2) . . ?
C21 O5 Zn1 143.9(2) . 1_756 ?
C21 O6 Zn1 111.26(19) . 2_655 ?
O1 Zn1 O6 92.58(9) 2_454 2_655 ?
O1 Zn1 N1 104.14(9) 2_454 . ?
O6 Zn1 N1 104.20(9) 2_655 . ?
O1 Zn1 O2 160.77(9) 2_454 . ?
O6 Zn1 O2 88.24(9) 2_655 . ?
N1 Zn1 O2 94.24(9) . . ?
O1 Zn1 O5 87.63(9) 2_454 1_354 ?
O6 Zn1 O5 160.50(9) 2_655 1_354 ?
N1 Zn1 O5 94.62(9) . 1_354 ?
O2 Zn1 O5 85.30(9) . 1_354 ?
O1 Zn1 Zn1 85.97(6) 2_454 2_454 ?
O6 Zn1 Zn1 94.13(7) 2_655 2_454 ?
N1 Zn1 Zn1 158.45(7) . 2_454 ?
O2 Zn1 Zn1 74.81(6) . 2_454 ?
O5 Zn1 Zn1 66.42(6) 1_354 2_454 ?
N2 C31 C30 177.6(11) . . ?

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 C1 C2 C7 177.5(3) . . . . ?
O1 C1 C2 C7 -2.0(4) . . . . ?
O2 C1 C2 C3 -1.8(4) . . . . ?
O1 C1 C2 C3 178.8(3) . . . . ?
C7 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 O3 -176.9(3) . . . . ?
C3 C4 C5 C6 2.7(5) . . . . ?
O3 C5 C6 C7 177.2(3) . . . . ?
C4 C5 C6 C7 -2.3(5) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C3 C2 C7 C6 1.3(5) . . . . ?
C1 C2 C7 C6 -178.0(3) . . . . ?
C52 C9 C10 C11 1.1(7) . . . . ?
C9 C10 C11 C12 -2.1(7) . . . . ?
C10 C11 C12 C13 1.6(6) . . . . ?
C10 C11 C12 C14 -173.6(4) . . . . ?
C11 C12 C13 C52 -0.1(5) . . . . ?
C14 C12 C13 C52 175.0(3) . . . . ?
C11 C12 C14 O4 -131.2(3) . . . . ?
C13 C12 C14 O4 53.7(4) . . . . ?
O4 C15 C16 C17 177.5(3) . . . . ?
C20 C15 C16 C17 -3.2(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C19 2.6(5) . . . . ?
C16 C17 C18 C21 -174.5(3) . . . . ?
C17 C18 C19 C20 -2.6(5) . . . . ?
C21 C18 C19 C20 174.4(3) . . . . ?
C18 C19 C20 C15 -0.3(5) . . . . ?
O4 C15 C20 C19 -177.4(3) . . . . ?
C16 C15 C20 C19 3.2(5) . . . . ?
C17 C18 C21 O5 9.9(4) . . . . ?
C19 C18 C21 O5 -167.0(3) . . . . ?
C17 C18 C21 O6 -171.7(3) . . . . ?
C19 C18 C21 O6 11.4(4) . . . . ?
N1 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C25 -2.4(5) . . . . ?
C22 C23 C24 C28 177.6(3) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C28 C24 C25 C26 -178.4(3) . . . . ?
C24 C25 C26 N1 1.3(5) . . . . ?
C29 C27 C28 C29 1.4(5) 2_355 . . . ?
C29 C27 C28 C24 -178.3(3) 2_355 . . . ?
C23 C24 C28 C29 44.0(5) . . . . ?
C25 C24 C28 C29 -136.1(4) . . . . ?
C23 C24 C28 C27 -136.4(3) . . . . ?
C25 C24 C28 C27 43.6(5) . . . . ?
C27 C28 C29 C27 -1.4(5) . . . 2_355 ?
C24 C28 C29 C27 178.3(3) . . . 2_355 ?
C10 C9 C52 C13 0.4(6) . . . . ?
C10 C9 C52 C8 176.4(4) . . . . ?
C12 C13 C52 C9 -0.9(5) . . . . ?
C12 C13 C52 C8 -176.9(3) . . . . ?
O3 C8 C52 C9 -71.1(4) . . . . ?
O3 C8 C52 C13 104.8(4) . . . . ?
C25 C26 N1 C22 -3.1(5) . . . . ?
C25 C26 N1 Zn1 169.0(3) . . . . ?
C23 C22 N1 C26 2.2(5) . . . . ?
C23 C22 N1 Zn1 -170.1(2) . . . . ?
O2 C1 O1 Zn1 0.5(4) . . . 2_454 ?
C2 C1 O1 Zn1 179.85(18) . . . 2_454 ?
O1 C1 O2 Zn1 -1.7(5) . . . . ?
C2 C1 O2 Zn1 178.93(18) . . . . ?
C6 C5 O3 C8 -5.3(5) . . . . ?
C4 C5 O3 C8 174.3(3) . . . . ?
C52 C8 O3 C5 -170.1(3) . . . . ?
C16 C15 O4 C14 -4.8(5) . . . . ?
C20 C15 O4 C14 175.9(3) . . . . ?
C12 C14 O4 C15 -173.9(3) . . . . ?
O6 C21 O5 Zn1 -5.8(6) . . . 1_756 ?
C18 C21 O5 Zn1 172.4(2) . . . 1_756 ?
O5 C21 O6 Zn1 2.0(4) . . . 2_655 ?
C18 C21 O6 Zn1 -176.28(19) . . . 2_655 ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.080
