# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Zn1
_database_code_depnum_ccdc_archive 'CCDC 2043470'
loop_
_audit_author_name
_audit_author_address
'Chenglin Shu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 N2 O8 Zn'
_chemical_formula_weight         730.01

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.7233(13)
_cell_length_b                   7.8826(3)
_cell_length_c                   14.5754(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.791(4)
_cell_angle_gamma                90
_cell_volume                     3298.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(4)
_cell_measurement_reflns_used    5535
_cell_measurement_theta_min      5.9430
_cell_measurement_theta_max      29.4390

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.76748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(4)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            11352
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.603
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4035
_reflns_number_gt                3641
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0291P)²+4.0727P] 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         4035
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn1 Zn 0.500000 1.43201(3) 0.250000 0.01185(8) Uani 1 2 d S T P . .
O1 O 0.51707(4) 1.29972(16) 0.35781(8) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.58588(4) 1.20074(15) 0.31122(7) 0.0198(2) Uani 1 1 d . . . . .
O3 O 0.54529(4) 1.42374(14) 0.69273(8) 0.0198(2) Uani 1 1 d . . . . .
O4 O 0.55141(4) 1.19692(15) 0.78576(7) 0.0193(2) Uani 1 1 d . . . . .
N1 N 0.57548(4) 0.89772(16) 0.55620(8) 0.0130(3) Uani 1 1 d . . . . .
C1 C 0.55509(6) 1.21598(19) 0.36673(10) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.56032(5) 1.1352(2) 0.46081(10) 0.0141(3) Uani 1 1 d . . . . .
C3 C 0.55142(5) 1.2308(2) 0.53827(10) 0.0140(3) Uani 1 1 d . . . . .
H3 H 0.541876 1.343076 0.531963 0.017 Uiso 1 1 calc R U . . .
C4 C 0.55669(5) 1.1599(2) 0.62491(10) 0.0132(3) Uani 1 1 d . . . . .
C5 C 0.56782(5) 0.9899(2) 0.63186(10) 0.0129(3) Uani 1 1 d . . . . .
H5 H 0.570039 0.938762 0.689324 0.015 Uiso 1 1 calc R U . . .
C6 C 0.57309(5) 0.9677(2) 0.47126(10) 0.0146(3) Uani 1 1 d . . . . .
H6 H 0.580052 0.902799 0.420182 0.018 Uiso 1 1 calc R U . . .
C7 C 0.55042(5) 1.2656(2) 0.71026(10) 0.0146(3) Uani 1 1 d . . . . .
C8 C 0.58386(6) 0.71023(19) 0.56670(11) 0.0166(3) Uani 1 1 d . . . . .
H8A H 0.587510 0.683463 0.631487 0.020 Uiso 1 1 calc R U . . .
H8B H 0.556777 0.649403 0.542668 0.020 Uiso 1 1 calc R U . . .
C9 C 0.62619(6) 0.6498(2) 0.51818(10) 0.0159(3) Uani 1 1 d . . . . .
C10 C 0.62240(6) 0.5841(2) 0.42947(11) 0.0184(3) Uani 1 1 d . . . . .
H10 H 0.593259 0.576066 0.400164 0.022 Uiso 1 1 calc R U . . .
C11 C 0.66155(6) 0.5307(2) 0.38450(11) 0.0202(3) Uani 1 1 d . . . . .
H11 H 0.658510 0.488996 0.324931 0.024 Uiso 1 1 calc R U . . .
C12 C 0.70559(6) 0.5390(2) 0.42785(11) 0.0196(3) Uani 1 1 d . . . . .
C13 C 0.70897(6) 0.5995(2) 0.51786(11) 0.0210(3) Uani 1 1 d . . . . .
H13 H 0.737903 0.602381 0.548285 0.025 Uiso 1 1 calc R U . . .
C14 C 0.66999(6) 0.6552(2) 0.56261(11) 0.0192(3) Uani 1 1 d . . . . .
H14 H 0.672961 0.696209 0.622322 0.023 Uiso 1 1 calc R U . . .
C15 C 0.74787(6) 0.4886(2) 0.37795(12) 0.0212(3) Uani 1 1 d . . . . .
C16 C 0.75360(6) 0.5405(3) 0.28751(12) 0.0271(4) Uani 1 1 d . . . . .
H16 H 0.730409 0.603968 0.257694 0.033 Uiso 1 1 calc R U . . .
C17 C 0.79373(7) 0.4980(3) 0.24143(13) 0.0319(4) Uani 1 1 d . . . . .
H17 H 0.797476 0.535215 0.181558 0.038 Uiso 1 1 calc R U . . .
C18 C 0.82807(6) 0.4007(3) 0.28448(14) 0.0313(4) Uani 1 1 d . . . . .
H18 H 0.854739 0.371640 0.253512 0.038 Uiso 1 1 calc R U . . .
C19 C 0.82247(6) 0.3468(3) 0.37412(14) 0.0296(4) Uani 1 1 d . . . . .
H19 H 0.845220 0.279699 0.402882 0.036 Uiso 1 1 calc R U . . .
C20 C 0.78305(6) 0.3925(2) 0.42098(13) 0.0253(4) Uani 1 1 d . . . . .
H20 H 0.780051 0.358756 0.481650 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9364(11) 6_585 ?
Zn1 O3 1.9364(11) 5_686 ?
Zn1 O1 1.9362(11) 2_655 ?
Zn1 O1 1.9363(11) . ?
O1 C1 1.279(2) . ?
O2 C1 1.2232(19) . ?
O3 C7 1.2802(19) . ?
O4 C7 1.2258(18) . ?
N1 C5 1.3445(19) . ?
N1 C6 1.3551(19) . ?
N1 C8 1.5044(19) . ?
C1 C2 1.515(2) . ?
C2 C6 1.378(2) . ?
C2 C3 1.388(2) . ?
C3 C4 1.385(2) . ?
C4 C5 1.381(2) . ?
C4 C7 1.512(2) . ?
C8 C9 1.503(2) . ?
C9 C10 1.394(2) . ?
C9 C14 1.397(2) . ?
C10 C11 1.385(2) . ?
C11 C12 1.398(2) . ?
C12 C13 1.396(2) . ?
C12 C15 1.489(2) . ?
C13 C14 1.385(2) . ?
C15 C16 1.395(2) . ?
C15 C20 1.396(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.388(3) . ?
C19 C20 1.388(3) . ?

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
O3 Zn1 O3 108.08(7) 6_585 5_686 ?
O3 Zn1 O1 97.06(5) 6_585 2_655 ?
O3 Zn1 O1 120.64(5) 5_686 2_655 ?
O3 Zn1 O1 120.64(5) 6_585 . ?
O3 Zn1 O1 97.06(5) 5_686 . ?
O1 Zn1 O1 114.83(8) 2_655 . ?
C1 O1 Zn1 123.65(10) . . ?
C7 O3 Zn1 124.10(10) . 5_686 ?
C5 N1 C6 121.64(13) . . ?
C5 N1 C8 118.51(12) . . ?
C6 N1 C8 119.74(12) . . ?
O2 C1 O1 128.04(14) . . ?
O2 C1 C2 120.27(14) . . ?
O1 C1 C2 111.66(13) . . ?
C6 C2 C3 119.07(14) . . ?
C6 C2 C1 121.43(14) . . ?
C3 C2 C1 119.49(14) . . ?
C4 C3 C2 120.33(14) . . ?
C5 C4 C3 118.48(14) . . ?
C5 C4 C7 120.49(13) . . ?
C3 C4 C7 121.03(14) . . ?
N1 C5 C4 120.53(13) . . ?
N1 C6 C2 119.78(14) . . ?
O4 C7 O3 127.47(14) . . ?
O4 C7 C4 119.69(14) . . ?
O3 C7 C4 112.83(13) . . ?
C9 C8 N1 113.12(13) . . ?
C10 C9 C14 118.95(14) . . ?
C10 C9 C8 120.89(14) . . ?
C14 C9 C8 120.14(14) . . ?
C11 C10 C9 120.74(15) . . ?
C10 C11 C12 120.58(15) . . ?
C13 C12 C11 118.41(15) . . ?
C13 C12 C15 121.08(15) . . ?
C11 C12 C15 120.49(15) . . ?
C14 C13 C12 121.16(15) . . ?
C13 C14 C9 120.11(15) . . ?
C16 C15 C20 118.58(16) . . ?
C16 C15 C12 120.38(15) . . ?
C20 C15 C12 121.02(16) . . ?
C17 C16 C15 120.61(17) . . ?
C18 C17 C16 120.21(19) . . ?
C17 C18 C19 119.65(17) . . ?
C20 C19 C18 120.24(18) . . ?
C19 C20 C15 120.67(18) . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_Zn3
_database_code_depnum_ccdc_archive 'CCDC 2043472'
loop_
_audit_author_name
_audit_author_address
'Chenglin Shu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 N2 O12 Zn'
_chemical_formula_weight         846.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.2645(7)
_cell_length_b                   8.0713(2)
_cell_length_c                   14.8768(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.092(2)
_cell_angle_gamma                90
_cell_volume                     3656.51(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11828
_cell_measurement_theta_min      4.8950
_cell_measurement_theta_max      60.5840

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.013
_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      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15479
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         60.698
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4099
_reflns_number_gt                3847
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0308P)²+7.4831P] 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         4099
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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
Zn1 Zn 0.500000 1.01421(4) 0.750000 0.01808(10) Uani 1 2 d S T P . .
O1 O 0.46518(5) 0.89053(17) 0.64822(9) 0.0325(3) Uani 1 1 d . . . . .
O2 O 0.44249(7) 0.6808(2) 0.72074(10) 0.0558(5) Uani 1 1 d . . . . .
O3 O 0.47432(5) 0.86012(19) 0.33513(9) 0.0377(4) Uani 1 1 d . . . . .
O4 O 0.42636(5) 0.70162(17) 0.23863(9) 0.0334(3) Uani 1 1 d . . . . .
O5 O 0.30192(4) -0.29607(16) 0.41663(10) 0.0303(3) Uani 1 1 d . . . . .
O6 O 0.23972(4) -0.43838(16) 0.37455(10) 0.0321(3) Uani 1 1 d . . . . .
N1 N 0.43956(4) 0.39745(17) 0.48125(9) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.45104(6) 0.7454(2) 0.65368(12) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.44492(5) 0.6500(2) 0.56372(11) 0.0200(3) Uani 1 1 d . . . . .
C3 C 0.44625(5) 0.7343(2) 0.48297(11) 0.0201(3) Uani 1 1 d . . . . .
H3 H 0.449685 0.848835 0.484064 0.024 Uiso 1 1 calc R U . . .
C4 C 0.44250(5) 0.6487(2) 0.40083(11) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.44712(6) 0.7417(2) 0.31472(11) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.43883(5) 0.4788(2) 0.40144(11) 0.0190(3) Uani 1 1 d . . . . .
H6 H 0.435838 0.419713 0.346715 0.023 Uiso 1 1 calc R U . . .
C7 C 0.44160(5) 0.4797(2) 0.56131(11) 0.0197(3) Uani 1 1 d . . . . .
H7 H 0.440754 0.421332 0.614777 0.024 Uiso 1 1 calc R U . . .
C8 C 0.43853(6) 0.2114(2) 0.48009(12) 0.0207(3) Uani 1 1 d . . . . .
H8A H 0.452274 0.169837 0.540953 0.025 Uiso 1 1 calc R U . . .
H8B H 0.455224 0.170903 0.437041 0.025 Uiso 1 1 calc R U . . .
C9 C 0.39222(5) 0.1472(2) 0.45242(11) 0.0190(3) Uani 1 1 d . . . . .
C10 C 0.37396(6) 0.1055(2) 0.36134(12) 0.0250(4) Uani 1 1 d . . . . .
H10 H 0.390832 0.112283 0.317397 0.030 Uiso 1 1 calc R U . . .
C11 C 0.33045(6) 0.0537(2) 0.33556(12) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.318452 0.025758 0.274398 0.032 Uiso 1 1 calc R U . . .
C12 C 0.30478(6) 0.0432(2) 0.40024(12) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.32359(6) 0.0807(3) 0.49175(13) 0.0295(4) Uani 1 1 d . . . . .
H13 H 0.306891 0.071744 0.535911 0.035 Uiso 1 1 calc R U . . .
C14 C 0.36704(6) 0.1313(2) 0.51799(12) 0.0277(4) Uani 1 1 d . . . . .
H14 H 0.379370 0.154804 0.579618 0.033 Uiso 1 1 calc R U . . .
C15 C 0.25646(6) 0.0105(2) 0.37073(12) 0.0223(3) Uani 1 1 d . . . . .
C16 C 0.23006(6) 0.1502(2) 0.34520(14) 0.0293(4) Uani 1 1 d . . . . .
H16 H 0.243224 0.253705 0.346446 0.035 Uiso 1 1 calc R U . . .
C17 C 0.18466(7) 0.1380(3) 0.31803(14) 0.0312(4) Uani 1 1 d . . . . .
H17 H 0.167879 0.232579 0.300175 0.037 Uiso 1 1 calc R U . . .
C18 C 0.16435(6) -0.0140(2) 0.31745(13) 0.0294(4) Uani 1 1 d . . . . .
H18 H 0.133911 -0.022254 0.300770 0.035 Uiso 1 1 calc R U . . .
C19 C 0.18982(6) -0.1534(2) 0.34192(13) 0.0269(4) Uani 1 1 d . . . . .
H19 H 0.176201 -0.255864 0.341638 0.032 Uiso 1 1 calc R U . . .
C20 C 0.23575(6) -0.1442(2) 0.36723(12) 0.0218(3) Uani 1 1 d . . . . .
C21 C 0.25867(6) -0.3070(2) 0.38626(12) 0.0230(3) Uani 1 1 d . . . . .
C22 C 0.32427(7) -0.4535(3) 0.43307(16) 0.0356(5) Uani 1 1 d . . . . .
H22A H 0.311540 -0.518332 0.474427 0.053 Uiso 1 1 calc R U . . .
H22B H 0.354822 -0.435256 0.460049 0.053 Uiso 1 1 calc R U . . .
H22C H 0.321297 -0.511565 0.375670 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9306(13) 2_656 ?
Zn1 O1 1.9307(13) . ?
Zn1 O3 1.9334(13) 6_576 ?
Zn1 O3 1.9334(13) 5_676 ?
O1 C1 1.261(2) . ?
O2 C1 1.208(2) . ?
O3 C5 1.269(2) . ?
O4 C5 1.214(2) . ?
O5 C21 1.328(2) . ?
O5 C22 1.444(2) . ?
O6 C21 1.208(2) . ?
N1 C7 1.352(2) . ?
N1 C6 1.353(2) . ?
N1 C8 1.502(2) . ?
C1 C2 1.518(2) . ?
C2 C7 1.378(2) . ?
C2 C3 1.390(2) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9300 . ?
C4 C6 1.376(2) . ?
C4 C5 1.520(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.505(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.387(2) . ?
C9 C14 1.391(2) . ?
C10 C11 1.391(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(2) . ?
C12 C15 1.498(2) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.398(3) . ?
C15 C20 1.402(2) . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.493(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 117.73(9) 2_656 . ?
O1 Zn1 O3 90.10(6) 2_656 6_576 ?
O1 Zn1 O3 122.74(7) . 6_576 ?
O1 Zn1 O3 122.74(7) 2_656 5_676 ?
O1 Zn1 O3 90.10(6) . 5_676 ?
O3 Zn1 O3 116.72(10) 6_576 5_676 ?
C1 O1 Zn1 124.99(12) . . ?
C5 O3 Zn1 126.40(11) . 5_676 ?
C21 O5 C22 114.54(15) . . ?
C7 N1 C6 121.51(15) . . ?
C7 N1 C8 119.84(14) . . ?
C6 N1 C8 118.64(14) . . ?
O2 C1 O1 126.86(17) . . ?
O2 C1 C2 120.17(17) . . ?
O1 C1 C2 112.97(15) . . ?
C7 C2 C3 118.87(15) . . ?
C7 C2 C1 121.48(15) . . ?
C3 C2 C1 119.44(15) . . ?
C4 C3 C2 120.33(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C6 C4 C3 118.80(15) . . ?
C6 C4 C5 121.45(15) . . ?
C3 C4 C5 119.45(15) . . ?
O4 C5 O3 127.68(16) . . ?
O4 C5 C4 121.42(16) . . ?
O3 C5 C4 110.90(14) . . ?
N1 C6 C4 120.32(15) . . ?
N1 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
N1 C7 C2 120.05(15) . . ?
N1 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C8 C9 111.37(13) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C14 119.30(16) . . ?
C10 C9 C8 120.55(15) . . ?
C14 C9 C8 120.14(15) . . ?
C9 C10 C11 120.16(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.66(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 118.90(16) . . ?
C11 C12 C15 120.71(16) . . ?
C13 C12 C15 120.06(16) . . ?
C14 C13 C12 120.70(17) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C9 120.22(16) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C16 C15 C20 117.97(16) . . ?
C16 C15 C12 115.57(16) . . ?
C20 C15 C12 126.46(16) . . ?
C17 C16 C15 121.60(18) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 120.18(18) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.10(18) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.56(17) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 119.53(17) . . ?
C19 C20 C21 115.04(16) . . ?
C15 C20 C21 125.40(15) . . ?
O6 C21 O5 122.42(17) . . ?
O6 C21 C20 123.13(16) . . ?
O5 C21 C20 114.45(15) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_Zn2
_database_code_depnum_ccdc_archive 'CCDC 2043471'
loop_
_audit_author_name
_audit_author_address
'Chenglin Shu'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H26 N4 O8 Zn'
_chemical_formula_weight         780.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.4195(4)
_cell_length_b                   8.40750(10)
_cell_length_c                   14.5457(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.8570(10)
_cell_angle_gamma                90
_cell_volume                     3450.65(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11510
_cell_measurement_theta_min      4.7790
_cell_measurement_theta_max      60.4640

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.996
_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      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14275
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.772
_diffrn_reflns_theta_max         60.589
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3857
_reflns_number_gt                3636
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0455P)²+3.2258P] 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         3857
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Zn1 Zn 0.500000 1.04460(3) 0.750000 0.01938(9) Uani 1 2 d S T P . .
O1 O 0.44467(4) 0.70727(13) 0.75901(7) 0.0317(2) Uani 1 1 d . . . . .
O2 O 0.45659(4) 0.91633(12) 0.66911(7) 0.0308(2) Uani 1 1 d . . . . .
O3 O 0.47681(4) 0.82841(13) 0.34612(7) 0.0315(2) Uani 1 1 d . . . . .
O4 O 0.41690(4) 0.69054(13) 0.27005(7) 0.0330(2) Uani 1 1 d . . . . .
N1 N 0.42927(4) 0.42143(13) 0.52278(8) 0.0226(2) Uani 1 1 d . . . . .
N2 N 0.32443(5) -0.41472(18) 0.45293(12) 0.0446(4) Uani 1 1 d . . . . .
C1 C 0.44773(5) 0.77077(17) 0.68452(9) 0.0235(3) Uani 1 1 d . . . . .
C2 C 0.44065(4) 0.67168(16) 0.59656(9) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.44486(5) 0.73978(16) 0.51134(9) 0.0220(3) Uani 1 1 d . . . . .
H3 H 0.451754 0.847547 0.507620 0.026 Uiso 1 1 calc R U . . .
C4 C 0.43884(5) 0.64808(16) 0.43119(9) 0.0220(3) Uani 1 1 d . . . . .
C5 C 0.43048(5) 0.48753(17) 0.43835(9) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.425698 0.424843 0.385382 0.028 Uiso 1 1 calc R U . . .
C6 C 0.43323(5) 0.50986(17) 0.60056(9) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.430956 0.461437 0.657340 0.028 Uiso 1 1 calc R U . . .
C7 C 0.44380(5) 0.72568(16) 0.33895(9) 0.0235(3) Uani 1 1 d . . . . .
C8 C 0.42679(5) 0.24461(17) 0.53114(11) 0.0294(3) Uani 1 1 d . . . . .
H8A H 0.429609 0.216955 0.596305 0.035 Uiso 1 1 calc R U . . .
H8B H 0.453718 0.198584 0.505608 0.035 Uiso 1 1 calc R U . . .
C9 C 0.38226(5) 0.17101(16) 0.48349(10) 0.0252(3) Uani 1 1 d . . . . .
C10 C 0.33897(6) 0.19660(19) 0.51609(12) 0.0375(4) Uani 1 1 d . . . . .
H10 H 0.336755 0.268618 0.563916 0.045 Uiso 1 1 calc R U . . .
C11 C 0.29912(6) 0.11532(19) 0.47768(12) 0.0360(4) Uani 1 1 d . . . . .
H11 H 0.270156 0.134482 0.499356 0.043 Uiso 1 1 calc R U . . .
C12 C 0.30173(5) 0.00551(17) 0.40722(10) 0.0264(3) Uani 1 1 d . . . . .
C13 C 0.38485(5) 0.06524(17) 0.41126(10) 0.0266(3) Uani 1 1 d . . . . .
H13 H 0.413469 0.050756 0.387348 0.032 Uiso 1 1 calc R U . . .
C14 C 0.34499(5) -0.01953(18) 0.37416(10) 0.0282(3) Uani 1 1 d . . . . .
H14 H 0.347322 -0.093058 0.327156 0.034 Uiso 1 1 calc R U . . .
C15 C 0.25829(5) -0.08099(19) 0.36848(10) 0.0300(3) Uani 1 1 d . . . . .
C16 C 0.21894(6) 0.0033(2) 0.32760(12) 0.0387(4) Uani 1 1 d . . . . .
H16 H 0.220339 0.113585 0.323813 0.046 Uiso 1 1 calc R U . . .
C17 C 0.17772(6) -0.0755(3) 0.29251(13) 0.0479(5) Uani 1 1 d . . . . .
H17 H 0.151822 -0.017784 0.265182 0.057 Uiso 1 1 calc R U . . .
C18 C 0.17504(6) -0.2388(3) 0.29805(14) 0.0512(5) Uani 1 1 d . . . . .
H18 H 0.147263 -0.290906 0.274860 0.061 Uiso 1 1 calc R U . . .
C19 C 0.21324(6) -0.3250(2) 0.33769(13) 0.0445(4) Uani 1 1 d . . . . .
H19 H 0.211353 -0.435249 0.341081 0.053 Uiso 1 1 calc R U . . .
C20 C 0.25499(5) -0.2469(2) 0.37296(11) 0.0320(3) Uani 1 1 d . . . . .
C21 C 0.29411(6) -0.33949(19) 0.41735(12) 0.0343(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9294(10) . ?
Zn1 O2 1.9295(10) 2_656 ?
Zn1 O3 1.9361(10) 6_576 ?
Zn1 O3 1.9361(10) 5_676 ?
O1 C1 1.2202(17) . ?
O2 C1 1.2747(17) . ?
O3 C7 1.2704(17) . ?
O4 C7 1.2220(17) . ?
N1 C6 1.3472(17) . ?
N1 C5 1.3521(17) . ?
N1 C8 1.4940(18) . ?
N2 C21 1.142(2) . ?
C1 C2 1.5200(17) . ?
C2 C6 1.3790(19) . ?
C2 C3 1.3834(17) . ?
C3 C4 1.3911(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.3766(19) . ?
C4 C7 1.5136(17) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.502(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C13 1.385(2) . ?
C9 C10 1.387(2) . ?
C10 C11 1.382(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(2) . ?
C11 H11 0.9300 . ?
C12 C14 1.389(2) . ?
C12 C15 1.485(2) . ?
C13 C14 1.392(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.396(2) . ?
C15 C20 1.400(2) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.445(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 112.04(6) . 2_656 ?
O2 Zn1 O3 120.04(5) . 6_576 ?
O2 Zn1 O3 96.65(4) 2_656 6_576 ?
O2 Zn1 O3 96.65(4) . 5_676 ?
O2 Zn1 O3 120.04(5) 2_656 5_676 ?
O3 Zn1 O3 113.07(7) 6_576 5_676 ?
C1 O2 Zn1 123.69(9) . . ?
C7 O3 Zn1 128.86(9) . 5_676 ?
C6 N1 C5 121.82(12) . . ?
C6 N1 C8 118.74(11) . . ?
C5 N1 C8 119.31(12) . . ?
O1 C1 O2 127.80(13) . . ?
O1 C1 C2 119.43(12) . . ?
O2 C1 C2 112.78(11) . . ?
C6 C2 C3 118.43(12) . . ?
C6 C2 C1 120.71(12) . . ?
C3 C2 C1 120.70(12) . . ?
C2 C3 C4 120.43(12) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.02(12) . . ?
C5 C4 C7 121.66(12) . . ?
C3 C4 C7 119.27(12) . . ?
N1 C5 C4 119.67(12) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N1 C6 C2 120.46(12) . . ?
N1 C6 H6 119.8 . . ?
C2 C6 H6 119.8 . . ?
O4 C7 O3 127.97(13) . . ?
O4 C7 C4 120.50(12) . . ?
O3 C7 C4 111.49(11) . . ?
N1 C8 C9 114.69(11) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C13 C9 C10 119.25(13) . . ?
C13 C9 C8 119.76(13) . . ?
C10 C9 C8 120.75(13) . . ?
C11 C10 C9 120.16(14) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.93(14) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C14 118.95(14) . . ?
C11 C12 C15 119.40(13) . . ?
C14 C12 C15 121.64(13) . . ?
C9 C13 C14 120.55(13) . . ?
C9 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C12 C14 C13 120.10(14) . . ?
C12 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C20 118.09(15) . . ?
C16 C15 C12 120.04(15) . . ?
C20 C15 C12 121.85(13) . . ?
C17 C16 C15 120.82(18) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.24(17) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.25(17) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.98(19) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.62(16) . . ?
C19 C20 C21 118.99(16) . . ?
C15 C20 C21 120.34(13) . . ?
N2 C21 C20 178.70(18) . . ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.048

