# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1918278'
loop_
_audit_author_name
_audit_author_address
Guo
;fjirsm
China
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 N5 O7 Zn'
_chemical_formula_weight         581.86

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   c2/c

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

_cell_length_a                   22.7108(8)
_cell_length_b                   25.6088(11)
_cell_length_c                   15.9567(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 134.64
_cell_angle_gamma                90.00
_cell_volume                     6603.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8584
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker D8 venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22814
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         27.59
_reflns_number_total             7550
_reflns_number_gt                6729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0603P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7550
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1961
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_restrained_S_all      1.401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.94037(2) 0.480290(15) 0.61908(3) 0.01652(14) Uani 1 1 d . . .
O002 O 0.51217(18) 0.03721(12) 0.6441(3) 0.0291(6) Uani 1 1 d . . .
O003 O 0.60443(18) 0.03337(12) 0.8395(3) 0.0302(6) Uani 1 1 d . . .
O004 O 0.97337(19) 0.42697(12) 0.8388(3) 0.0330(7) Uani 1 1 d . . .
O005 O 0.89812(19) 0.42114(12) 0.6467(3) 0.0325(7) Uani 1 1 d . . .
N006 N 0.8490(2) 0.48309(13) 0.4416(3) 0.0229(6) Uani 1 1 d . . .
N007 N 0.6561(2) 0.48616(17) 0.0741(3) 0.0390(9) Uani 1 1 d . . .
H007 H 0.6128 0.4688 0.0450 0.047 Uiso 1 1 calc R . .
O00F O 0.5317(3) 0.4200(2) 0.0119(4) 0.0750(14) Uani 1 1 d . . .
O00H O 0.7082(3) 0.5374(2) 0.0206(4) 0.0786(17) Uani 1 1 d . . .
C00B C 0.8556(3) 0.51153(16) 0.3781(4) 0.0258(8) Uani 1 1 d . . .
C00G C 0.8752(3) 0.35921(16) 0.7294(4) 0.0286(8) Uani 1 1 d . . .
C00A C 0.6024(3) 0.11214(17) 0.6503(5) 0.0327(9) Uani 1 1 d . . .
C00D C 0.6282(3) 0.09219(16) 0.7521(4) 0.0293(9) Uani 1 1 d . . .
C00C C 0.7950(3) 0.51432(17) 0.2571(4) 0.0300(9) Uani 1 1 d . . .
N00E N 0.7442(3) 0.22982(18) 0.6892(5) 0.0555(13) Uani 1 1 d . . .
C008 C 0.9196(2) 0.40624(14) 0.7402(4) 0.0239(8) Uani 1 1 d . . .
C009 C 0.5776(2) 0.05057(14) 0.7449(3) 0.0229(7) Uani 1 1 d . . .
C00W C 0.7476(4) 0.1478(2) 0.8667(6) 0.0575(16) Uani 1 1 d . . .
H00W H 0.7972 0.1592 0.9395 0.069 Uiso 1 1 calc R . .
N00J N 0.7715(4) 0.2088(2) 0.7826(6) 0.0641(15) Uani 1 1 d . . .
C00X C 0.5745(4) 0.5063(3) -0.2160(5) 0.068(2) Uani 1 1 d . . .
H00X H 0.6251 0.5069 -0.1930 0.082 Uiso 1 1 calc R . .
C00K C 0.7149(3) 0.4569(2) 0.2624(4) 0.0386(11) Uani 1 1 d . . .
C00I C 0.7219(3) 0.48660(19) 0.1966(4) 0.0332(9) Uani 1 1 d . . .
C00V C 0.8999(4) 0.3362(2) 0.8267(5) 0.0628(19) Uani 1 1 d . . .
H00V H 0.9441 0.3503 0.9006 0.075 Uiso 1 1 calc R . .
C00Y C 0.8606(5) 0.2925(3) 0.8178(6) 0.074(2) Uani 1 1 d . . .
H00Y H 0.8796 0.2764 0.8854 0.089 Uiso 1 1 calc R . .
C00M C 0.8085(3) 0.3382(2) 0.6205(5) 0.0420(11) Uani 1 1 d . . .
H00M H 0.7905 0.3531 0.5526 0.050 Uiso 1 1 calc R . .
C00O C 0.7010(3) 0.1096(2) 0.8601(5) 0.0452(12) Uani 1 1 d . . .
H00O H 0.7190 0.0958 0.9289 0.054 Uiso 1 1 calc R . .
C00P C 0.7684(4) 0.2948(2) 0.6126(5) 0.0515(14) Uani 1 1 d . . .
H00P H 0.7233 0.2807 0.5392 0.062 Uiso 1 1 calc R . .
C00L C 0.7789(3) 0.45644(19) 0.3833(4) 0.0328(9) Uani 1 1 d . . .
C00T C 0.6542(3) 0.5109(3) -0.0042(4) 0.0472(13) Uani 1 1 d . . .
C00U C 0.7201(4) 0.1683(2) 0.7651(6) 0.0529(14) Uani 1 1 d . . .
C00Q C 0.7941(4) 0.2729(2) 0.7103(6) 0.0487(13) Uani 1 1 d . . .
C00S C 0.5019(3) 0.5060(3) -0.3353(5) 0.0599(17) Uani 1 1 d . . .
H00S H 0.5038 0.5059 -0.3915 0.072 Uiso 1 1 calc R . .
C00N C 0.6479(3) 0.15058(19) 0.6552(5) 0.0457(12) Uani 1 1 d . . .
H00N H 0.6304 0.1641 0.5867 0.055 Uiso 1 1 calc R . .
C00R C 0.5731(3) 0.5058(3) -0.1310(4) 0.0506(13) Uani 1 1 d . . .
N010 N 0.4553(5) 0.3458(4) -0.0476(8) 0.126(3) Uani 1 1 d . . .
C011 C 0.5208(6) 0.3729(4) -0.0098(11) 0.124(4) Uani 1 1 d . . .
H011 H 0.5611 0.3547 0.0009 0.149 Uiso 1 1 calc R . .
C2 C 0.3788(9) 0.3757(6) -0.101(2) 0.257(13) Uani 1 1 d . . .
H2A H 0.3889 0.4124 -0.0966 0.385 Uiso 1 1 calc R . .
H2B H 0.3645 0.3682 -0.0577 0.385 Uiso 1 1 calc R . .
H2C H 0.3340 0.3655 -0.1814 0.385 Uiso 1 1 calc R . .
C6 C 0.4504(13) 0.2887(6) -0.076(2) 0.260(12) Uani 1 1 d . . .
H6A H 0.4929 0.2808 -0.0738 0.391 Uiso 1 1 calc R . .
H6B H 0.3972 0.2815 -0.1535 0.391 Uiso 1 1 calc R . .
H6C H 0.4580 0.2676 -0.0195 0.391 Uiso 1 1 calc R . .
H00A H 0.563(3) 0.1020(18) 0.594(4) 0.016(11) Uiso 1 1 d . . .
H00K H 0.669(4) 0.436(2) 0.227(5) 0.045(15) Uiso 1 1 d . . .
H00B H 0.904(4) 0.529(2) 0.424(5) 0.049(17) Uiso 1 1 d . . .
H00L H 0.770(4) 0.442(3) 0.421(6) 0.056(18) Uiso 1 1 d . . .
H00C H 0.803(3) 0.536(2) 0.210(5) 0.041(14) Uiso 1 1 d . . .
O1 O 0.6685(4) 0.2205(3) 0.5523(6) 0.0500(15) Uani 0.60 1 d P . .
O2 O 0.8604(6) 0.2049(4) 0.9101(9) 0.050(2) Uani 0.40 1 d 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
Zn01 O005 2.001(3) . ?
Zn01 O002 2.007(3) 3 ?
Zn01 N006 2.018(3) . ?
Zn01 O003 2.065(3) 4_656 ?
Zn01 O004 2.074(3) 2_756 ?
Zn01 Zn01 2.9817(8) 2_756 ?
O002 C009 1.246(5) . ?
O002 Zn01 2.007(3) 3_445 ?
O003 C009 1.246(5) . ?
O003 Zn01 2.065(3) 4_646 ?
O004 C008 1.245(5) . ?
O004 Zn01 2.074(3) 2_756 ?
O005 C008 1.259(5) . ?
N006 C00L 1.337(5) . ?
N006 C00B 1.339(5) . ?
N007 C00T 1.374(6) . ?
N007 C00I 1.396(5) . ?
O00F C011 1.232(11) . ?
O00H C00T 1.201(7) . ?
C00B C00C 1.375(6) . ?
C00G C00V 1.360(7) . ?
C00G C00M 1.380(6) . ?
C00G C008 1.501(5) . ?
C00A C00D 1.381(6) . ?
C00A C00N 1.388(6) . ?
C00D C00O 1.378(7) . ?
C00D C009 1.511(5) . ?
C00C C00I 1.392(6) . ?
N00E N00J 1.264(8) . ?
N00E C00Q 1.441(6) . ?
N00E O1 1.584(8) . ?
C00W C00U 1.368(9) . ?
C00W C00O 1.390(7) . ?
N00J C00U 1.433(6) . ?
N00J O2 1.567(11) . ?
C00X C00R 1.379(8) . ?
C00X C00S 1.389(8) . ?
C00K C00L 1.376(6) . ?
C00K C00I 1.394(7) . ?
C00V C00Y 1.375(7) . ?
C00Y C00Q 1.355(9) . ?
C00M C00P 1.385(7) . ?
C00P C00Q 1.344(8) . ?
C00T C00R 1.506(7) . ?
C00U C00N 1.389(8) . ?
C00S C00R 1.379(8) 2_654 ?
C00R C00S 1.379(8) 2_654 ?
N010 C011 1.341(11) . ?
N010 C2 1.501(16) . ?
N010 C6 1.513(18) . ?

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
O005 Zn01 O002 162.61(12) . 3 ?
O005 Zn01 N006 99.02(13) . . ?
O002 Zn01 N006 98.27(13) 3 . ?
O005 Zn01 O003 90.43(13) . 4_656 ?
O002 Zn01 O003 88.42(13) 3 4_656 ?
N006 Zn01 O003 100.01(12) . 4_656 ?
O005 Zn01 O004 85.41(13) . 2_756 ?
O002 Zn01 O004 87.90(13) 3 2_756 ?
N006 Zn01 O004 106.49(13) . 2_756 ?
O003 Zn01 O004 153.50(12) 4_656 2_756 ?
O005 Zn01 Zn01 78.20(9) . 2_756 ?
O002 Zn01 Zn01 84.84(9) 3 2_756 ?
N006 Zn01 Zn01 172.93(10) . 2_756 ?
O003 Zn01 Zn01 73.64(8) 4_656 2_756 ?
O004 Zn01 Zn01 79.89(9) 2_756 2_756 ?
C009 O002 Zn01 121.4(2) . 3_445 ?
C009 O003 Zn01 133.6(3) . 4_646 ?
C008 O004 Zn01 123.7(3) . 2_756 ?
C008 O005 Zn01 130.0(3) . . ?
C00L N006 C00B 117.6(3) . . ?
C00L N006 Zn01 120.4(3) . . ?
C00B N006 Zn01 122.0(3) . . ?
C00T N007 C00I 126.0(4) . . ?
N006 C00B C00C 123.9(4) . . ?
C00V C00G C00M 118.3(4) . . ?
C00V C00G C008 120.8(4) . . ?
C00M C00G C008 120.8(4) . . ?
C00D C00A C00N 120.8(5) . . ?
C00O C00D C00A 119.7(4) . . ?
C00O C00D C009 120.3(4) . . ?
C00A C00D C009 120.0(4) . . ?
C00B C00C C00I 118.5(4) . . ?
N00J N00E C00Q 113.4(5) . . ?
N00J N00E O1 136.0(5) . . ?
C00Q N00E O1 110.6(5) . . ?
O004 C008 O005 126.0(4) . . ?
O004 C008 C00G 118.0(4) . . ?
O005 C008 C00G 115.9(4) . . ?
O003 C009 O002 126.3(3) . . ?
O003 C009 C00D 117.3(4) . . ?
O002 C009 C00D 116.4(3) . . ?
C00U C00W C00O 119.4(5) . . ?
N00E N00J C00U 114.9(5) . . ?
N00E N00J O2 132.4(6) . . ?
C00U N00J O2 109.7(6) . . ?
C00R C00X C00S 121.5(5) . . ?
C00L C00K C00I 119.6(4) . . ?
C00C C00I C00K 117.9(4) . . ?
C00C C00I N007 123.9(4) . . ?
C00K C00I N007 118.2(4) . . ?
C00G C00V C00Y 121.2(5) . . ?
C00Q C00Y C00V 119.9(6) . . ?
C00G C00M C00P 119.9(5) . . ?
C00D C00O C00W 120.2(5) . . ?
C00Q C00P C00M 120.4(5) . . ?
N006 C00L C00K 122.7(4) . . ?
O00H C00T N007 126.1(5) . . ?
O00H C00T C00R 119.6(5) . . ?
N007 C00T C00R 114.2(5) . . ?
C00W C00U C00N 121.4(5) . . ?
C00W C00U N00J 114.6(5) . . ?
C00N C00U N00J 124.0(6) . . ?
C00P C00Q C00Y 120.2(5) . . ?
C00P C00Q N00E 114.7(5) . . ?
C00Y C00Q N00E 125.0(6) . . ?
C00R C00S C00X 119.1(5) 2_654 . ?
C00A C00N C00U 118.4(5) . . ?
C00X C00R C00S 119.4(5) . 2_654 ?
C00X C00R C00T 118.0(5) . . ?
C00S C00R C00T 122.3(5) 2_654 . ?
C011 N010 C2 118.0(10) . . ?
C011 N010 C6 117.3(13) . . ?
C2 N010 C6 120.8(11) . . ?
O00F C011 N010 125.1(11) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.825
_refine_diff_density_min         -4.070
_refine_diff_density_rms         0.126
