# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2067457'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_audit_creation_date             2021-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C3 H8 N O5 P Zn'
_chemical_formula_sum            'C3 H8 N O5 P Zn'
_chemical_formula_weight         234.44
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'

_cell_length_a                   18.4065(4)
_cell_length_b                   18.4065(4)
_cell_length_c                   5.29289(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1793.23(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1453
_cell_measurement_temperature    294.4(6)
_cell_measurement_theta_max      70.9490
_cell_measurement_theta_min      4.7980
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    5.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 1.002
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2660
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.805
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.4(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.002
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  33.00   1.00    7.03    --  -35.23  57.00  90.00   87
  2  ω     23.00  90.00   1.00    7.03    --   35.23-125.00   0.00   67
  3  ω     23.00  90.00   1.00    7.03    --   35.23-125.00 -90.00   67
  4  ω     23.00  90.00   1.00    7.03    --   35.23-125.00-180.00   67
  5  ω    100.00 178.00   1.00   28.14    --  106.90 111.00   0.00   78
  6  ω     36.00 113.00   1.00   28.14    --  106.90-111.00 150.00   77
  7  ω     81.00 178.00   1.00   28.14    --  106.90  30.00-180.00   97
  8  ω     87.00 177.00   1.00   28.14    --  106.90  45.00 -90.00   90
  9  ω   -104.00 -16.00   1.00    7.03    --  -35.23 -77.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0776373000
_diffrn_orient_matrix_UB_12      0.0004580000
_diffrn_orient_matrix_UB_13      -0.1082480000
_diffrn_orient_matrix_UB_21      -0.0284930000
_diffrn_orient_matrix_UB_22      0.0348526000
_diffrn_orient_matrix_UB_23      -0.2454273000
_diffrn_orient_matrix_UB_31      0.0126463000
_diffrn_orient_matrix_UB_32      0.0761117000
_diffrn_orient_matrix_UB_33      0.1131347000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_full    0.786
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                1350
_reflns_number_total             1443
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         1.014
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 
;
 Flack x determined using 462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1443
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.128
_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)+(0.1242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 P1(H1), C3(H3A,H3B,H3C)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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 0.17386(5) 0.57321(5) 0.6734(3) 0.0251(4) Uani 1 1 d . . . . .
P1 P 0.13354(11) 0.48379(11) 0.1824(6) 0.0262(6) Uani 1 1 d . . . . .
H1 H 0.0668 0.5068 0.1840 0.03(2) Uiso 1 1 d R . . . .
O1 O 0.1580(4) 0.4896(4) 0.4546(13) 0.0346(16) Uani 1 1 d . . . . .
O4 O 0.2638(4) 0.6189(5) 0.5653(19) 0.049(2) Uani 1 1 d . . . . .
O5 O 0.2701(4) 0.6939(5) 0.8926(16) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.3595(4) 0.7837(4) 0.650(2) 0.0324(18) Uani 1 1 d . . . . .
H1A H 0.3191 0.8076 0.6085 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.3976 0.8053 0.5792 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.3646 0.7839 0.8173 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.2908(5) 0.6724(5) 0.693(3) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.3544(6) 0.7079(6) 0.559(3) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.3456 0.7078 0.3768 0.048 Uiso 1 1 calc R . . . .
C3 C 0.4262(7) 0.6679(8) 0.615(5) 0.083(7) Uani 1 1 d . U . . .
H3A H 0.4250 0.6205 0.5390 0.125 Uiso 1 1 d R . . . .
H3B H 0.4324 0.6630 0.7945 0.125 Uiso 1 1 d R . . . .
H3C H 0.4661 0.6951 0.5465 0.125 Uiso 1 1 d R . . . .
O2 O 0.1703(5) 0.5382(5) 0.0174(13) 0.0444(19) Uani 1 1 d . . . . .
O3 O 0.1417(4) 0.4060(4) 0.0971(14) 0.0353(16) 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 O1 1.947(7) . ?
Zn1 O4 1.943(8) . ?
Zn1 O2 1.933(7) 1_556 ?
Zn1 O3 1.977(7) 6 ?
P1 H1 1.2992 . ?
P1 O1 1.513(8) . ?
P1 O2 1.491(8) . ?
P1 O3 1.510(7) . ?
O4 C1 1.295(15) . ?
O5 C1 1.190(17) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.479(13) . ?
C1 C2 1.516(15) . ?
C2 H2 0.9800 . ?
C2 C3 1.541(19) . ?
C3 H3A 0.9601 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9599 . ?
O2 Zn1 1.933(7) 1_554 ?
O3 Zn1 1.977(7) 8_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 105.7(3) . 6 ?
O4 Zn1 O1 107.1(4) . . ?
O4 Zn1 O3 107.3(3) . 6 ?
O2 Zn1 O1 106.9(3) 1_556 . ?
O2 Zn1 O4 116.8(4) 1_556 . ?
O2 Zn1 O3 112.3(4) 1_556 6 ?
O1 P1 H1 104.6 . . ?
O2 P1 H1 102.4 . . ?
O2 P1 O1 112.0(4) . . ?
O2 P1 O3 114.6(5) . . ?
O3 P1 H1 113.9 . . ?
O3 P1 O1 108.8(4) . . ?
P1 O1 Zn1 131.8(4) . . ?
C1 O4 Zn1 120.1(8) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
O4 C1 C2 112.3(11) . . ?
O5 C1 O4 126.4(10) . . ?
O5 C1 C2 121.2(10) . . ?
N1 C2 C1 107.6(9) . . ?
N1 C2 H2 109.3 . . ?
N1 C2 C3 109.6(10) . . ?
C1 C2 H2 109.3 . . ?
C1 C2 C3 111.6(11) . . ?
C3 C2 H2 109.3 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 H3C 109.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 O2 Zn1 142.3(5) . 1_554 ?
P1 O3 Zn1 125.5(4) . 8_454 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O5 0.89 2.00 2.778(12) 145.0 7_564
N1 H1B O1 0.89 1.94 2.822(11) 171.2 4_565
N1 H1C O3 0.89 2.16 2.866(12) 136.3 4_566

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
Zn1 O4 C1 O5 8.2(17) . . . . ?
Zn1 O4 C1 C2 -171.5(8) . . . . ?
O1 P1 O2 Zn1 -177.8(8) . . . 1_554 ?
O1 P1 O3 Zn1 79.5(6) . . . 8_454 ?
O4 C1 C2 N1 154.7(10) . . . . ?
O4 C1 C2 C3 -85.0(16) . . . . ?
O5 C1 C2 N1 -25.0(16) . . . . ?
O5 C1 C2 C3 95.3(15) . . . . ?
O2 P1 O1 Zn1 43.6(8) . . . . ?
O2 P1 O3 Zn1 -154.1(5) . . . 8_454 ?
O3 P1 O1 Zn1 171.4(6) . . . . ?
O3 P1 O2 Zn1 57.5(11) . . . 1_554 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.101
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2067458'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_audit_creation_date             2021-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H8 N O5 P Zn'
_chemical_formula_sum            'C3 H8 N O5 P Zn'
_chemical_formula_weight         234.44
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'

_cell_length_a                   18.4078(2)
_cell_length_b                   18.4078(2)
_cell_length_c                   5.29562(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1794.41(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1780
_cell_measurement_temperature    296.4(2)
_cell_measurement_theta_max      71.2810
_cell_measurement_theta_min      4.7920
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2645
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        67.031
_diffrn_reflns_theta_max         67.031
_diffrn_reflns_theta_min         4.805
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.4(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00  -2.00   1.00    6.25    --  -36.54 125.00  60.00   88
  2  ω   -106.00 -18.00   1.00    6.25    --  -36.54 -38.00-120.00   88
  3  ω     36.00 128.00   1.00   17.50    --  106.21 -30.00 -90.00   92
  4  ω     36.00 113.00   1.00   17.50    --  106.21-111.00 -30.00   77
  5  ω     89.00 175.00   1.00   17.50    --  106.21  45.00  90.00   86
  6  ω    100.00 176.00   1.00   17.50    --  106.21 111.00  30.00   76
  7  ω   -104.00 -63.00   1.00    6.25    --  -36.54 -57.00 150.00   41
  8  ω   -106.00 -18.00   1.00    6.25    --  -36.54 -38.00  30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0241815000
_diffrn_orient_matrix_UB_12      -0.0797677000
_diffrn_orient_matrix_UB_13      -0.0252037000
_diffrn_orient_matrix_UB_21      0.0800743000
_diffrn_orient_matrix_UB_22      0.0242425000
_diffrn_orient_matrix_UB_23      0.0014858000
_diffrn_orient_matrix_UB_31      0.0017503000
_diffrn_orient_matrix_UB_32      -0.0070340000
_diffrn_orient_matrix_UB_33      0.2899910000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.361
_reflns_Friedel_fraction_full    0.459
_reflns_Friedel_fraction_max     0.457
_reflns_number_gt                1156
_reflns_number_total             1214
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.981
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 
;
 Flack x determined using 290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1214
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.110
_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)+(0.1294P)²+0.7643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 P1(H1), C3(H3A,H3B,H3C)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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 0.67375(5) 0.07316(5) 0.2448(3) 0.0228(4) Uani 1 1 d . . . . .
P1 P 0.63364(10) -0.01607(9) 0.7346(6) 0.0237(5) Uani 1 1 d . . . . .
H1 H 0.5665 0.0018 0.7328 0.028 Uiso 1 1 d R . . . .
O1 O 0.6580(4) -0.0104(3) 0.4643(13) 0.0303(14) Uani 1 1 d . . . . .
O2 O 0.6705(4) 0.0382(4) 0.9015(14) 0.0399(17) Uani 1 1 d . . . . .
O3 O 0.6409(3) -0.0939(3) 0.8215(14) 0.0346(16) Uani 1 1 d . . . . .
O4 O 0.7636(4) 0.1191(4) 0.3511(17) 0.0448(18) Uani 1 1 d . . . . .
O5 O 0.7707(4) 0.1939(4) 0.0255(15) 0.0443(19) Uani 1 1 d . . . . .
N1 N 0.8594(4) 0.2839(4) 0.263(2) 0.0296(16) Uani 1 1 d . . . . .
H1A H 0.8664 0.2839 0.0969 0.036 Uiso 1 1 calc GR . . . .
H1B H 0.8964 0.3063 0.3386 0.036 Uiso 1 1 calc GR . . . .
H1C H 0.8183 0.3070 0.2993 0.036 Uiso 1 1 calc GR . . . .
C1 C 0.7902(4) 0.1723(4) 0.224(3) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.8549(5) 0.2079(5) 0.355(2) 0.034(2) Uani 1 1 d . . . . .
H2 H 0.8476 0.2075 0.5381 0.041 Uiso 1 1 calc R . . . .
C3 C 0.9261(6) 0.1673(7) 0.288(6) 0.092(6) Uani 1 1 d . U . . .
H3A H 0.9450 0.1817 0.1264 0.138 Uiso 1 1 d R . . . .
H3B H 0.9171 0.1159 0.2872 0.138 Uiso 1 1 d R . . . .
H3C H 0.9608 0.1787 0.4170 0.138 Uiso 1 1 d R . . . .


_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 1.949(6) . ?
Zn1 O2 1.929(8) 1_554 ?
Zn1 O3 1.970(6) 6_544 ?
Zn1 O4 1.941(6) . ?
P1 O1 1.503(7) . ?
P1 O2 1.496(8) . ?
P1 O3 1.511(7) . ?
O2 Zn1 1.929(8) 1_556 ?
O3 Zn1 1.970(6) 8 ?
O4 C1 1.286(13) . ?
O5 C1 1.179(16) . ?
N1 C2 1.482(11) . ?
C1 C2 1.526(13) . ?
C2 C3 1.550(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
O1 Zn1 O3 105.4(3) . 6_544 ?
O2 Zn1 O1 107.1(3) 1_554 . ?
O2 Zn1 O3 112.5(3) 1_554 6_544 ?
O2 Zn1 O4 116.4(4) 1_554 . ?
O4 Zn1 O1 107.3(3) . . ?
O4 Zn1 O3 107.4(3) . 6_544 ?
O1 P1 O3 109.3(4) . . ?
O2 P1 O1 112.4(4) . . ?
O2 P1 O3 114.4(4) . . ?
P1 O1 Zn1 131.9(4) . . ?
P1 O2 Zn1 142.5(5) . 1_556 ?
P1 O3 Zn1 126.0(4) . 8 ?
C1 O4 Zn1 120.3(7) . . ?
O4 C1 C2 112.7(11) . . ?
O5 C1 O4 127.5(9) . . ?
O5 C1 C2 119.9(9) . . ?
N1 C2 C1 107.4(8) . . ?
N1 C2 C3 109.5(10) . . ?
C1 C2 C3 110.4(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O3 0.89 2.14 2.850(12) 136.5 4_664
N1 H1B O1 0.89 1.96 2.833(10) 168.4 4_665
N1 H1C O5 0.89 2.03 2.798(11) 144.1 7_655

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.863
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2067459'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_audit_creation_date             2021-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C3 H8 N O5 P Zn'
_chemical_formula_sum            'C3 H8 N O5 P Zn'
_chemical_formula_weight         234.44
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3318(3)
_cell_length_b                   5.2246(2)
_cell_length_c                   15.4277(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.095(4)
_cell_angle_gamma                90
_cell_volume                     749.21(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1974
_cell_measurement_temperature    295.0(3)
_cell_measurement_theta_max      27.8200
_cell_measurement_theta_min      4.1080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  119.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       26.2420  178.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00  107.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       26.2420   38.0000    0.0000 132

#__ type_ start__ end____ width___ exp.time_
  3 omega  -59.00  108.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       26.2420  -19.0000  150.0000 167

#__ type_ start__ end____ width___ exp.time_
  4 omega  -17.00   63.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       26.2420   77.0000 -180.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0739606000
_diffrn_orient_matrix_UB_12      -0.0113565000
_diffrn_orient_matrix_UB_13      -0.0145782000
_diffrn_orient_matrix_UB_21      -0.0151921000
_diffrn_orient_matrix_UB_22      0.1111546000
_diffrn_orient_matrix_UB_23      0.0239648000
_diffrn_orient_matrix_UB_31      0.0109499000
_diffrn_orient_matrix_UB_32      0.0771897000
_diffrn_orient_matrix_UB_33      -0.0366509000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1304
_reflns_number_total             1545
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.822
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.094
_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)+(0.0631P)²+0.3622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 P1(H1)
2.b Ternary CH refined with riding coordinates:
 C2(H2)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_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 0.15790(5) 0.68412(9) 0.32779(3) 0.0247(2) Uani 1 1 d . . . . .
P1 P -0.01685(11) 0.18049(19) 0.36572(7) 0.0226(3) Uani 1 1 d . . . . .
H1 H -0.0631 0.2631 0.4422 0.027 Uiso 1 1 d R . . . .
O1 O -0.1473(3) 0.2324(6) 0.3002(2) 0.0284(7) Uani 1 1 d . . . . .
O2 O 0.0095(3) -0.1071(5) 0.37617(19) 0.0272(6) Uani 1 1 d . . . . .
O3 O 0.1173(3) 0.3244(5) 0.3447(2) 0.0330(7) Uani 1 1 d . . . . .
O4 O 0.3502(3) 0.7984(6) 0.3703(2) 0.0341(7) Uani 1 1 d . . . . .
O5 O 0.4585(3) 0.4575(6) 0.3162(2) 0.0382(8) Uani 1 1 d . . . . .
N1 N 0.7077(4) 0.7070(7) 0.3148(2) 0.0275(8) Uani 1 1 d . . . . .
H1A H 0.6807 0.7654 0.2617 0.033 Uiso 1 1 calc GR . . . .
H1B H 0.7084 0.5367 0.3141 0.033 Uiso 1 1 calc GR . . . .
H1C H 0.7956 0.7645 0.3318 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.4590(4) 0.6712(8) 0.3509(3) 0.0252(9) Uani 1 1 d . . . . .
C2 C 0.6044(4) 0.7986(8) 0.3768(3) 0.0283(9) Uani 1 1 d . . . . .
H2 H 0.5940 0.9848 0.3718 0.034 Uiso 1 1 calc R . . . .
C3 C 0.6601(6) 0.7302(12) 0.4692(3) 0.0518(15) Uani 1 1 d . . . . .
H3A H 0.6726 0.5482 0.4739 0.078 Uiso 1 1 calc GR . . . .
H3B H 0.5922 0.7855 0.5086 0.078 Uiso 1 1 calc GR . . . .
H3C H 0.7507 0.8136 0.4837 0.078 Uiso 1 1 calc GR . . . .


_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 1.984(3) 2 ?
Zn1 O2 1.962(3) 1_565 ?
Zn1 O3 1.939(3) . ?
Zn1 O4 1.949(3) . ?
P1 H1 1.3615 . ?
P1 O1 1.536(3) . ?
P1 O2 1.529(3) . ?
P1 O3 1.520(3) . ?
O1 Zn1 1.984(3) 2_545 ?
O2 Zn1 1.962(3) 1_545 ?
O4 C1 1.272(5) . ?
O5 C1 1.238(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.496(5) . ?
C1 C2 1.532(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.516(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 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
O2 Zn1 O1 109.47(12) 1_565 2 ?
O3 Zn1 O1 105.32(13) . 2 ?
O3 Zn1 O2 109.55(12) . 1_565 ?
O3 Zn1 O4 115.89(13) . . ?
O4 Zn1 O1 105.03(13) . 2 ?
O4 Zn1 O2 111.19(12) . 1_565 ?
O1 P1 H1 102.7 . . ?
O2 P1 H1 106.3 . . ?
O2 P1 O1 110.71(17) . . ?
O3 P1 H1 111.0 . . ?
O3 P1 O1 113.08(18) . . ?
O3 P1 O2 112.40(16) . . ?
P1 O1 Zn1 126.80(18) . 2_545 ?
P1 O2 Zn1 128.22(18) . 1_545 ?
P1 O3 Zn1 133.05(19) . . ?
C1 O4 Zn1 119.4(3) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
O4 C1 C2 114.8(4) . . ?
O5 C1 O4 126.9(4) . . ?
O5 C1 C2 118.3(4) . . ?
N1 C2 C1 107.5(3) . . ?
N1 C2 H2 109.4 . . ?
N1 C2 C3 109.8(4) . . ?
C1 C2 H2 109.4 . . ?
C3 C2 C1 111.4(4) . . ?
C3 C2 H2 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O5 0.89 1.96 2.766(5) 148.9 2_655
N1 H1B O1 0.89 2.11 2.843(5) 139.6 1_655
N1 H1C O2 0.89 2.16 3.049(4) 178.0 1_665

_olex2_submission_special_instructions 'No special instructions were received'
