# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_szg283
_database_code_depnum_ccdc_archive 'CCDC 2201050'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 N2 O12 P2 Zn2'
_chemical_formula_weight         723.11

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'
P P 0.1023 0.0942 '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                   8.2960(5)
_cell_length_b                   12.6795(8)
_cell_length_c                   13.3039(8)
_cell_angle_alpha                75.4520(10)
_cell_angle_beta                 85.7670(10)
_cell_angle_gamma                80.5090(10)
_cell_volume                     1335.25(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4035
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    1.986
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   none
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8320
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5971
_reflns_number_gt                5042
_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0328P)²+0.5389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5971
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.65684(3) 0.58797(2) 0.71233(2) 0.02153(7) Uani 1 1 d . . . . .
Zn2 Zn 0.23412(3) 0.48376(2) 0.97995(2) 0.01689(7) Uani 1 1 d . . . . .
P1 P -0.02536(6) 0.62454(4) 0.82430(4) 0.01710(11) Uani 1 1 d . . . . .
P2 P 0.60068(6) 0.38457(4) 0.89874(4) 0.01576(11) Uani 1 1 d . . . . .
O1 O 0.5767(2) 0.45137(12) 0.78804(12) 0.0261(3) Uani 1 1 d . . . . .
O2 O 0.44961(18) 0.40027(12) 0.96901(12) 0.0244(3) Uani 1 1 d . . . . .
O3 O 0.75287(18) 0.40314(12) 0.94627(12) 0.0220(3) Uani 1 1 d . . . . .
O4 O 0.12928(18) 0.54051(12) 0.84848(11) 0.0217(3) Uani 1 1 d . . . . .
O5 O -0.12498(18) 0.63258(11) 0.92525(11) 0.0206(3) Uani 1 1 d . . . . .
O6 O -0.12095(19) 0.60178(13) 0.74233(12) 0.0251(3) Uani 1 1 d . . . . .
O7 O 0.5299(2) 0.67567(13) 0.81731(13) 0.0271(4) Uani 1 1 d . . . . .
H7A H 0.528364 0.632759 0.878917 0.041 Uiso 1 1 d R U . . .
O8 O 0.5965(3) -0.12811(14) 0.83237(17) 0.0476(5) Uani 1 1 d . . . . .
O9 O 0.7914(2) -0.16402(13) 0.94945(14) 0.0323(4) Uani 1 1 d . . . . .
H9 H 0.801988 -0.226008 0.939315 0.048 Uiso 1 1 calc R U . . .
O10 O 0.0510(5) 1.1632(2) 0.6155(3) 0.1234(15) Uani 1 1 d . . . . .
O11 O 0.1394(3) 1.13193(15) 0.77427(18) 0.0519(6) Uani 1 1 d . . . . .
H11 H 0.120071 1.199272 0.763682 0.078 Uiso 1 1 calc R U . . .
N1 N 0.7255(3) 0.52657(17) 0.57823(15) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.5394(3) 0.71456(18) 0.59025(15) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.6306(3) 0.24067(16) 0.89634(16) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.5008(3) 0.19734(17) 0.86907(17) 0.0228(5) Uani 1 1 d . . . . .
H2 H 0.401216 0.242521 0.853088 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7774(3) 0.17132(18) 0.92157(19) 0.0267(5) Uani 1 1 d . . . . .
H3 H 0.865452 0.199217 0.939071 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7940(3) 0.06062(19) 0.9209(2) 0.0287(5) Uani 1 1 d . . . . .
H4 H 0.891803 0.014359 0.939876 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5186(3) 0.08804(18) 0.86553(18) 0.0257(5) Uani 1 1 d . . . . .
H5 H 0.432069 0.060715 0.845312 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6646(3) 0.01908(17) 0.89197(17) 0.0227(5) Uani 1 1 d . . . . .
C7 C 0.6805(3) -0.09837(18) 0.88834(19) 0.0278(5) Uani 1 1 d . . . . .
C8 C 0.0326(3) 0.75993(17) 0.77398(17) 0.0209(4) Uani 1 1 d . . . . .
C9 C -0.0371(3) 0.8325(2) 0.68535(19) 0.0316(5) Uani 1 1 d . . . . .
H9A H -0.101434 0.807536 0.644491 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1359(3) 0.79773(18) 0.83051(19) 0.0265(5) Uani 1 1 d . . . . .
H10 H 0.189680 0.748944 0.886630 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1597(3) 0.90728(19) 0.8041(2) 0.0306(5) Uani 1 1 d . . . . .
H11A H 0.227071 0.931869 0.843330 0.037 Uiso 1 1 calc R U . . .
C12 C -0.0109(4) 0.9412(2) 0.6580(2) 0.0387(6) Uani 1 1 d . . . . .
H12 H -0.056359 0.988646 0.598243 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0830(3) 0.97988(19) 0.7194(2) 0.0324(6) Uani 1 1 d . . . . .
C14 C 0.0894(4) 1.1014(2) 0.6964(3) 0.0533(8) Uani 1 1 d . . . . .
C15 C 0.4505(4) 0.8099(3) 0.5999(2) 0.0527(8) Uani 1 1 d . . . . .
H15 H 0.431442 0.822536 0.665968 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3858(5) 0.8902(3) 0.5164(3) 0.0708(12) Uani 1 1 d . . . . .
H16 H 0.324486 0.955447 0.525906 0.085 Uiso 1 1 calc R U . . .
C17 C 0.4135(5) 0.8720(4) 0.4197(3) 0.0854(15) Uani 1 1 d . . . . .
H17 H 0.373278 0.925361 0.361731 0.102 Uiso 1 1 calc R U . . .
H7B H 0.558(6) 0.734(4) 0.822(4) 0.128 Uiso 1 1 d . U . . .
C18 C 0.5025(5) 0.7728(3) 0.4087(2) 0.0680(11) Uani 1 1 d . . . . .
H18 H 0.520777 0.758608 0.343231 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5640(3) 0.6953(2) 0.49492(19) 0.0373(6) Uani 1 1 d . . . . .
C20 C 0.6581(3) 0.5872(2) 0.48907(18) 0.0311(5) Uani 1 1 d . . . . .
C21 C 0.6744(4) 0.5480(3) 0.3998(2) 0.0452(7) Uani 1 1 d . . . . .
H21 H 0.624377 0.589914 0.339314 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7650(4) 0.4470(3) 0.4018(2) 0.0528(8) Uani 1 1 d . . . . .
H22 H 0.776373 0.419359 0.342815 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8384(4) 0.3872(3) 0.4914(2) 0.0543(8) Uani 1 1 d . . . . .
H23 H 0.903844 0.319719 0.493524 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8138(4) 0.4287(2) 0.5783(2) 0.0449(7) Uani 1 1 d . . . . .
H24 H 0.860792 0.386587 0.639783 0.054 Uiso 1 1 calc R U . . .
O12 O 0.0630(3) 0.33913(17) 0.8033(2) 0.0597(6) Uani 1 1 d G . . . .
H12A H -0.013902 0.346499 0.848048 0.090 Uiso 1 1 d G U . . .
H12B H 0.117334 0.392308 0.793716 0.090 Uiso 1 1 d G 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 O6 1.9592(15) 1_655 ?
Zn1 O1 1.9648(15) . ?
Zn1 O7 2.1148(16) . ?
Zn1 N1 2.125(2) . ?
Zn1 N2 2.138(2) . ?
Zn2 O4 1.9285(15) . ?
Zn2 O2 1.9372(15) . ?
Zn2 O3 1.9507(14) 2_667 ?
Zn2 O5 1.9808(15) 2_567 ?
P1 O6 1.5042(15) . ?
P1 O4 1.5240(15) . ?
P1 O5 1.5409(15) . ?
P1 C8 1.809(2) . ?
P2 O1 1.5123(16) . ?
P2 O2 1.5240(16) . ?
P2 O3 1.5297(15) . ?
P2 C1 1.808(2) . ?
O7 H7A 0.8630 . ?
O7 H7B 0.83(5) . ?
O8 C7 1.219(3) . ?
O9 C7 1.311(3) . ?
O9 H9 0.8200 . ?
O10 C14 1.192(4) . ?
O11 C14 1.308(4) . ?
O11 H11 0.8200 . ?
N1 C24 1.333(3) . ?
N1 C20 1.345(3) . ?
N2 C15 1.339(4) . ?
N2 C19 1.346(3) . ?
C1 C3 1.389(3) . ?
C1 C2 1.395(3) . ?
C2 C5 1.382(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9300 . ?
C4 C6 1.388(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.486(3) . ?
C8 C10 1.394(3) . ?
C8 C9 1.397(3) . ?
C9 C12 1.384(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C13 1.383(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.392(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.503(4) . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.478(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.369(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8500 . ?

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 Zn1 O1 115.94(7) 1_655 . ?
O6 Zn1 O7 97.62(7) 1_655 . ?
O1 Zn1 O7 91.57(7) . . ?
O6 Zn1 N1 95.53(7) 1_655 . ?
O1 Zn1 N1 92.68(7) . . ?
O7 Zn1 N1 162.74(7) . . ?
O6 Zn1 N2 116.41(8) 1_655 . ?
O1 Zn1 N2 127.31(8) . . ?
O7 Zn1 N2 87.21(7) . . ?
N1 Zn1 N2 76.93(8) . . ?
O4 Zn2 O2 113.35(6) . . ?
O4 Zn2 O3 113.52(6) . 2_667 ?
O2 Zn2 O3 109.30(6) . 2_667 ?
O4 Zn2 O5 112.53(6) . 2_567 ?
O2 Zn2 O5 99.34(6) . 2_567 ?
O3 Zn2 O5 107.79(6) 2_667 2_567 ?
O6 P1 O4 111.39(9) . . ?
O6 P1 O5 114.20(9) . . ?
O4 P1 O5 110.28(8) . . ?
O6 P1 C8 107.43(10) . . ?
O4 P1 C8 108.67(9) . . ?
O5 P1 C8 104.47(9) . . ?
O1 P2 O2 112.80(9) . . ?
O1 P2 O3 113.26(9) . . ?
O2 P2 O3 111.01(9) . . ?
O1 P2 C1 107.26(9) . . ?
O2 P2 C1 105.33(9) . . ?
O3 P2 C1 106.59(9) . . ?
P2 O1 Zn1 130.80(9) . . ?
P2 O2 Zn2 145.36(10) . . ?
P2 O3 Zn2 126.61(9) . 2_667 ?
P1 O4 Zn2 127.77(9) . . ?
P1 O5 Zn2 127.20(8) . 2_567 ?
P1 O6 Zn1 141.51(10) . 1_455 ?
Zn1 O7 H7A 109.8 . . ?
Zn1 O7 H7B 120(4) . . ?
H7A O7 H7B 107.8 . . ?
C7 O9 H9 109.5 . . ?
C14 O11 H11 109.5 . . ?
C24 N1 C20 118.4(2) . . ?
C24 N1 Zn1 125.16(17) . . ?
C20 N1 Zn1 116.04(17) . . ?
C15 N2 C19 118.5(2) . . ?
C15 N2 Zn1 126.40(18) . . ?
C19 N2 Zn1 115.03(17) . . ?
C3 C1 C2 118.68(19) . . ?
C3 C1 P2 122.52(16) . . ?
C2 C1 P2 118.80(16) . . ?
C5 C2 C1 120.7(2) . . ?
C5 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C1 C3 C4 120.6(2) . . ?
C1 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C6 C4 C3 120.0(2) . . ?
C6 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C5 C6 120.2(2) . . ?
C2 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C4 119.6(2) . . ?
C5 C6 C7 119.3(2) . . ?
C4 C6 C7 121.1(2) . . ?
O8 C7 O9 124.6(2) . . ?
O8 C7 C6 121.5(2) . . ?
O9 C7 C6 113.9(2) . . ?
C10 C8 C9 118.6(2) . . ?
C10 C8 P1 119.46(16) . . ?
C9 C8 P1 121.56(17) . . ?
C12 C9 C8 120.4(2) . . ?
C12 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C8 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C8 C10 H10 119.6 . . ?
C13 C11 C10 120.0(2) . . ?
C13 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C9 C12 C13 120.3(2) . . ?
C9 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C11 C13 C12 119.6(2) . . ?
C11 C13 C14 121.3(2) . . ?
C12 C13 C14 119.0(2) . . ?
O10 C14 O11 123.9(3) . . ?
O10 C14 C13 122.8(3) . . ?
O11 C14 C13 113.3(3) . . ?
N2 C15 C16 122.9(3) . . ?
N2 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N2 C19 C18 120.9(3) . . ?
N2 C19 C20 116.3(2) . . ?
C18 C19 C20 122.8(3) . . ?
N1 C20 C21 121.3(3) . . ?
N1 C20 C19 115.1(2) . . ?
C21 C20 C19 123.6(2) . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N1 C24 C23 122.8(3) . . ?
N1 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
H12A O12 H12B 109.5 . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.070

