# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2023592'
loop_
_audit_author_name
_audit_author_address
'Song-De Han'
;Qingdao university
China
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-10-01 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            'C9.50 H10.50 N1.50 O3.50 P Zn'
_chemical_formula_weight         298.03

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.6484(10)
_cell_length_b                   5.2515(5)
_cell_length_c                   22.483(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.382(10)
_cell_angle_gamma                90
_cell_volume                     1132.12(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1314
_cell_measurement_theta_min      3.6280
_cell_measurement_theta_max      25.3040

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86590
_exptl_absorpt_correction_T_max  1.00000
_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                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3546
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.272
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1993
_reflns_number_gt                1518
_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-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)+(0.0300P)²+0.8154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1993
_refine_ls_number_parameters     131
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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 1.07376(4) 0.95755(8) 0.24021(2) 0.04100(16) Uani 1 1 d . . . . .
P1 P 1.13320(10) 0.45901(17) 0.31256(4) 0.0379(2) Uani 1 1 d D . . . .
O1 O 1.0865(3) 0.7312(4) 0.30765(11) 0.0519(7) Uani 1 1 d D . . . .
O2 O 1.2876(3) 0.4217(5) 0.31396(11) 0.0548(7) Uani 1 1 d D . . . .
O3 O 1.0494(3) 0.2973(4) 0.26647(12) 0.0574(8) Uani 1 1 d D . . . .
N1 N 0.8965(3) 0.8688(6) 0.18567(14) 0.0481(8) Uani 1 1 d . . . . .
C1 C 0.8183(4) 0.6696(9) 0.19287(17) 0.0551(11) Uani 1 1 d . . . . .
H1 H 0.833661 0.579982 0.228675 0.066 Uiso 1 1 calc R U . . .
C2 C 0.7153(4) 0.5860(8) 0.15051(16) 0.0527(11) Uani 1 1 d . . . . .
H2 H 0.661185 0.446667 0.158866 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6906(4) 0.7039(7) 0.09629(16) 0.0427(9) Uani 1 1 d . . . . .
C4 C 0.7625(6) 0.9245(9) 0.0912(2) 0.0877(18) Uani 1 1 d . . . . .
H4 H 0.742817 1.025572 0.057371 0.105 Uiso 1 1 calc R U . . .
C5 C 0.8639(6) 0.9995(9) 0.1357(2) 0.0906(19) Uani 1 1 d . . . . .
H5 H 0.911968 1.149809 0.130399 0.109 Uiso 1 1 calc R U . . .
C6 C 0.5899(4) 0.6038(7) 0.04716(15) 0.0416(9) Uani 1 1 d . . . . .
C7 C 0.4898(5) 0.4317(9) 0.05775(17) 0.0696(14) Uani 1 1 d . . . . .
H7 H 0.480916 0.382267 0.096873 0.084 Uiso 1 1 calc R U . . .
C8 C 0.5984(5) 0.6701(9) -0.01162(18) 0.0707(15) Uani 1 1 d . . . . .
H8 H 0.665623 0.786999 -0.020320 0.085 Uiso 1 1 calc R U . . .
H1A H 1.1001(10) 0.3764(19) 0.3659(4) 0.059(11) Uiso 1 1 d 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 O3 1.902(2) 1_565 ?
Zn1 O2 1.915(3) 2_755 ?
Zn1 O1 1.920(2) . ?
Zn1 N1 2.045(3) . ?
P1 O1 1.499(3) . ?
P1 O2 1.500(3) . ?
P1 O3 1.504(3) . ?
P1 H1A 1.347(10) . ?
N1 C1 1.310(5) . ?
N1 C5 1.324(5) . ?
C1 C2 1.370(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(6) . ?
C3 C6 1.484(5) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.363(5) . ?
C6 C8 1.378(5) . ?
C7 C8 1.374(5) 3_665 ?
C7 H7 0.9300 . ?
C8 H8 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
O3 Zn1 O2 114.13(13) 1_565 2_755 ?
O3 Zn1 O1 109.57(11) 1_565 . ?
O2 Zn1 O1 116.95(11) 2_755 . ?
O3 Zn1 N1 106.02(12) 1_565 . ?
O2 Zn1 N1 101.12(12) 2_755 . ?
O1 Zn1 N1 107.96(13) . . ?
O1 P1 O2 114.58(16) . . ?
O1 P1 O3 110.70(15) . . ?
O2 P1 O3 113.41(16) . . ?
O1 P1 H1A 105.9(4) . . ?
O2 P1 H1A 105.8(4) . . ?
O3 P1 H1A 105.6(4) . . ?
P1 O1 Zn1 129.86(15) . . ?
P1 O2 Zn1 137.39(17) . 2_745 ?
P1 O3 Zn1 131.90(17) . 1_545 ?
C1 N1 C5 115.7(4) . . ?
C1 N1 Zn1 124.2(3) . . ?
C5 N1 Zn1 119.6(3) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 114.9(4) . . ?
C2 C3 C6 122.6(3) . . ?
C4 C3 C6 122.5(4) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C8 117.0(3) . . ?
C7 C6 C3 121.5(3) . . ?
C8 C6 C3 121.4(3) . . ?
C6 C7 C8 121.1(4) . 3_665 ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 3_665 . ?
C7 C8 C6 121.9(4) 3_665 . ?
C7 C8 H8 119.1 3_665 . ?
C6 C8 H8 119.1 . . ?

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 P1 O1 Zn1 74.0(3) . . . . ?
O3 P1 O1 Zn1 -55.8(3) . . . . ?
O1 P1 O2 Zn1 -68.9(3) . . . 2_745 ?
O3 P1 O2 Zn1 59.5(3) . . . 2_745 ?
O1 P1 O3 Zn1 168.4(2) . . . 1_545 ?
O2 P1 O3 Zn1 38.0(3) . . . 1_545 ?
C5 N1 C1 C2 4.5(7) . . . . ?
Zn1 N1 C1 C2 -167.6(3) . . . . ?
N1 C1 C2 C3 2.2(7) . . . . ?
C1 C2 C3 C4 -8.1(6) . . . . ?
C1 C2 C3 C6 173.7(4) . . . . ?
C2 C3 C4 C5 7.6(8) . . . . ?
C6 C3 C4 C5 -174.2(5) . . . . ?
C1 N1 C5 C4 -5.1(8) . . . . ?
Zn1 N1 C5 C4 167.5(5) . . . . ?
C3 C4 C5 N1 -1.1(10) . . . . ?
C2 C3 C6 C7 18.1(6) . . . . ?
C4 C3 C6 C7 -159.9(5) . . . . ?
C2 C3 C6 C8 -158.3(4) . . . . ?
C4 C3 C6 C8 23.7(7) . . . . ?
C8 C6 C7 C8 0.0(8) . . . 3_665 ?
C3 C6 C7 C8 -176.5(4) . . . 3_665 ?
C7 C6 C8 C7 0.0(8) . . . 3_665 ?
C3 C6 C8 C7 176.6(4) . . . 3_665 ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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 2023593'
loop_
_audit_author_name
_audit_author_address
'Song-De Han'
;Qingdao university
China
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_audit_creation_date             2020-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl8 H4 O12 P4 Zn5, 2(H2 O), 3(C22 H18 N2)'
_chemical_formula_sum            'C66 H62 Cl8 N6 O14 P4 Zn5'
_chemical_formula_weight         1897.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.7930(7)
_cell_length_b                   16.7930(7)
_cell_length_c                   27.809(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7842.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1920
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98747
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7024
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2376
_reflns_number_total             3461
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+2.2625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 P1-H1B
 1.35 with sigma of 0.01
 O4-H4A
 0.95 with sigma of 0.01
 O4-H4B
 0.95 with sigma of 0.01
 H4A-H4B
 1.35 with sigma of 0.01
 H1B-O2 \\sim H1B-O3
 with sigma of 0.01
3. Rigid bond restraints
 O4, C2, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O4 \\sim C2 \\sim C4 \\sim C5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C13) = Uanis(C13B) = Uanis(C14) = Uanis(C14B)
5. Others
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5)
 C13B(0.5) H13B(0.5) C14B(0.5) H14B(0.5)
6.a Riding coordinates:
 P1(H1B), O4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 N2(H2A), C17(H17), C18(H18), C13(H13), C14(H14), C13B(H13B), C14B(H14B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26503(3) 0.63892(4) 0.12082(2) 0.0375(2) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.750000 0.125000 0.0313(3) Uani 1 4 d S T P . .
Cl1 Cl 0.18735(9) 0.59244(11) 0.17931(6) 0.0642(5) Uani 1 1 d . . . . .
Cl2 Cl 0.23068(9) 0.61502(9) 0.04498(5) 0.0536(4) Uani 1 1 d . . . . .
P1 P 0.43719(8) 0.57952(8) 0.10178(5) 0.0348(3) Uani 1 1 d D . . . .
H1B H 0.409074 0.544822 0.061621 0.015(10) Uiso 1 1 d DR . . . .
O1 O 0.2761(2) 0.7523(2) 0.12580(15) 0.0562(11) Uani 1 1 d . . . . .
O2 O 0.3658(2) 0.5853(2) 0.13510(12) 0.0414(9) Uani 1 1 d D . . . .
O3 O 0.4688(2) 0.65967(19) 0.08576(11) 0.0394(9) Uani 1 1 d D . . . .
O4 O 0.9061(5) 0.2629(5) 0.7644(2) 0.068(3) Uani 0.5 1 d D U . . .
H4A H 0.901246 0.263329 0.730125 0.101 Uiso 0.5 1 d DR . . . .
H4B H 0.881886 0.306509 0.781105 0.101 Uiso 0.5 1 d DR . . . .
N1 N 0.3024(3) 0.3694(3) -0.01821(16) 0.0547(13) Uani 1 1 d . . . . .
H1 H 0.309035 0.381913 -0.047917 0.056(18) Uiso 1 1 calc R . . . .
C1 C 0.2781(5) 0.2307(4) 0.1420(2) 0.086(3) Uani 1 1 d . . . . .
H1A H 0.288845 0.191781 0.119117 0.17(5) Uiso 1 1 calc R . . . .
C2 C 0.2726(5) 0.2087(4) 0.1895(2) 0.081(2) Uani 1 1 d . U . . .
H2 H 0.282164 0.155950 0.197920 0.33(9) Uiso 1 1 calc R . . . .
C3 C 0.2535(4) 0.2618(4) 0.22447(19) 0.0600(18) Uani 1 1 d . . . . .
C4 C 0.2457(6) 0.3401(5) 0.2099(3) 0.098(2) Uani 1 1 d . U . . .
H4 H 0.235413 0.379216 0.232759 0.21(5) Uiso 1 1 calc R . . . .
C5 C 0.2527(6) 0.3616(5) 0.1622(3) 0.098(2) Uani 1 1 d . U . . .
H5 H 0.246443 0.414778 0.153693 0.21(5) Uiso 1 1 calc R . . . .
C6 C 0.2686(4) 0.3069(4) 0.12734(19) 0.0571(17) Uani 1 1 d . . . . .
C7 C 0.2787(4) 0.3291(3) 0.07633(19) 0.0508(15) Uani 1 1 d . . . . .
C8 C 0.2776(4) 0.4066(4) 0.0613(2) 0.0628(18) Uani 1 1 d . . . . .
H8 H 0.268391 0.446868 0.083515 0.11(3) Uiso 1 1 calc R . . . .
C9 C 0.2899(4) 0.4260(4) 0.0140(2) 0.0674(19) Uani 1 1 d . . . . .
H9 H 0.289380 0.479091 0.004487 0.13(3) Uiso 1 1 calc R . . . .
C10 C 0.3048(5) 0.2933(4) -0.0052(2) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.315073 0.254230 -0.028023 0.07(2) Uiso 1 1 calc R . . . .
C11 C 0.2923(5) 0.2724(4) 0.0413(2) 0.082(3) Uani 1 1 d . . . . .
H11 H 0.292839 0.218828 0.049709 0.07(2) Uiso 1 1 calc R . . . .
N2 N 1.000000 0.250000 0.8465(3) 0.073(3) Uani 1 2 d S T P . .
H2A H 1.000002 0.250003 0.815618 0.088 Uiso 1 2 calc RS T P . .
C12 C 1.000000 0.250000 1.0983(3) 0.066(3) Uani 1 2 d S T P . .
C15 C 1.000000 0.250000 0.9976(3) 0.063(3) Uani 1 2 d S T P . .
C16 C 1.000000 0.250000 0.9448(3) 0.060(3) Uani 1 2 d S T P . .
C17 C 1.0706(4) 0.2569(4) 0.9190(2) 0.0666(19) Uani 1 1 d . . . . .
H17 H 1.119066 0.261753 0.934982 0.08(2) Uiso 1 1 calc R . . A .
C18 C 1.0679(5) 0.2565(5) 0.8700(2) 0.072(2) Uani 1 1 d . . . . .
H18 H 1.115085 0.260804 0.852675 0.08(2) Uiso 1 1 calc R . . . .
C13 C 0.9358(10) 0.2839(11) 1.0723(5) 0.080(3) Uani 0.5 1 d . . . A 1
H13 H 0.893418 0.307214 1.088522 0.096 Uiso 0.5 1 calc R . . A 1
C14 C 0.9367(10) 0.2821(11) 1.0241(5) 0.080(3) Uani 0.5 1 d . . . A 1
H14 H 0.893359 0.303027 1.007495 0.096 Uiso 0.5 1 calc R . . A 1
C13B C 0.9379(10) 0.2184(11) 1.0716(5) 0.080(3) Uani 0.5 1 d . . . A 2
H13B H 0.894676 0.195764 1.087408 0.096 Uiso 0.5 1 calc R . . A 2
C14B C 0.9386(10) 0.2199(11) 1.0228(5) 0.080(3) Uani 0.5 1 d . . . A 2
H14B H 0.895201 0.199349 1.006171 0.096 Uiso 0.5 1 calc R . . A 2


_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 Cl1 2.2263(15) . ?
Zn1 Cl2 2.2230(15) . ?
Zn1 O1 1.919(4) . ?
Zn1 O2 1.957(3) . ?
Zn2 O3 1.940(3) 12_766 ?
Zn2 O3 1.940(3) 15_565 ?
Zn2 O3 1.941(3) . ?
Zn2 O3 1.940(3) 6_564 ?
P1 O1 1.491(4) 12_766 ?
P1 O2 1.519(3) . ?
P1 O3 1.514(3) . ?
N1 C9 1.323(8) . ?
N1 C10 1.328(8) . ?
C1 C2 1.375(9) . ?
C1 C6 1.352(8) . ?
C2 C3 1.358(9) . ?
C3 C3 1.479(11) 13 ?
C3 C4 1.383(9) . ?
C4 C5 1.378(10) . ?
C5 C6 1.363(9) . ?
C6 C7 1.477(7) . ?
C7 C8 1.367(8) . ?
C7 C11 1.382(8) . ?
C8 C9 1.370(8) . ?
C10 C11 1.354(8) . ?
N2 C18 1.318(8) 6_654 ?
N2 C18 1.318(8) . ?
C12 C12 1.484(17) 15_667 ?
C12 C13 1.418(16) . ?
C12 C13 1.418(16) 6_654 ?
C12 C13B 1.387(17) . ?
C12 C13B 1.387(17) 6_654 ?
C15 C16 1.469(11) . ?
C15 C14 1.401(16) 6_654 ?
C15 C14 1.401(16) . ?
C15 C14B 1.344(17) . ?
C15 C14B 1.344(17) 6_654 ?
C16 C17 1.391(8) 6_654 ?
C16 C17 1.391(8) . ?
C17 C18 1.365(8) . ?
C13 C14 1.341(18) . ?
C13B C14B 1.357(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
Cl2 Zn1 Cl1 118.54(6) . . ?
O1 Zn1 Cl1 110.62(14) . . ?
O1 Zn1 Cl2 105.84(13) . . ?
O1 Zn1 O2 110.97(16) . . ?
O2 Zn1 Cl1 101.37(11) . . ?
O2 Zn1 Cl2 109.50(11) . . ?
O3 Zn2 O3 108.44(9) 12_766 6_564 ?
O3 Zn2 O3 108.44(9) 6_564 15_565 ?
O3 Zn2 O3 111.56(19) 6_564 . ?
O3 Zn2 O3 108.44(9) 15_565 . ?
O3 Zn2 O3 111.56(19) 12_766 15_565 ?
O3 Zn2 O3 108.43(9) 12_766 . ?
O1 P1 O2 108.8(2) 12_766 . ?
O1 P1 O3 114.7(2) 12_766 . ?
O3 P1 O2 113.6(2) . . ?
P1 O1 Zn1 139.9(3) 15_565 . ?
P1 O2 Zn1 126.1(2) . . ?
P1 O3 Zn2 128.6(2) . . ?
C9 N1 C10 120.8(5) . . ?
C6 C1 C2 122.4(6) . . ?
C3 C2 C1 121.8(7) . . ?
C2 C3 C3 122.0(7) . 13 ?
C2 C3 C4 116.0(6) . . ?
C4 C3 C3 121.9(7) . 13 ?
C5 C4 C3 121.5(7) . . ?
C6 C5 C4 121.7(8) . . ?
C1 C6 C5 116.5(6) . . ?
C1 C6 C7 121.0(5) . . ?
C5 C6 C7 122.4(6) . . ?
C8 C7 C6 122.2(5) . . ?
C8 C7 C11 116.2(5) . . ?
C11 C7 C6 121.5(5) . . ?
C7 C8 C9 121.2(6) . . ?
N1 C9 C8 120.1(6) . . ?
N1 C10 C11 120.3(6) . . ?
C10 C11 C7 121.3(6) . . ?
C18 N2 C18 120.7(8) . 6_654 ?
C13 C12 C12 120.7(7) 6_654 15_667 ?
C13 C12 C12 120.7(7) . 15_667 ?
C13 C12 C13 118.5(13) . 6_654 ?
C13B C12 C13B 115.1(14) 6_654 . ?
C14 C15 C16 121.7(7) 6_654 . ?
C14 C15 C16 121.7(7) . . ?
C14 C15 C14 116.7(14) . 6_654 ?
C14B C15 C16 121.4(7) . . ?
C14B C15 C16 121.4(7) 6_654 . ?
C14B C15 C14B 117.3(15) . 6_654 ?
C17 C16 C15 121.0(4) . . ?
C17 C16 C15 121.0(4) 6_654 . ?
C17 C16 C17 117.9(8) 6_654 . ?
C18 C17 C16 119.1(7) . . ?
N2 C18 C17 121.6(7) . . ?
C14 C13 C12 119.6(14) . . ?
C13 C14 C15 122.8(14) . . ?
C14B C13B C12 121.5(15) . . ?
C15 C14B C13B 122.3(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
