# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_rm_ha_62
_database_code_depnum_ccdc_archive 'CCDC 2350478'
loop_
_audit_author_name
_audit_author_address
'Prof. Ramaswamy Murugavel'
;IIT Bombay
India
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H24 N O5 P Zn'
_chemical_formula_sum            'C11 H24 N O5 P Zn'
_chemical_formula_weight         346.65
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.4254(2)
_cell_length_b                   9.4114(3)
_cell_length_c                   15.2643(4)
_cell_angle_alpha                85.187(2)
_cell_angle_beta                 82.270(2)
_cell_angle_gamma                82.405(3)
_cell_volume                     763.81(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12172
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.9180
_cell_measurement_theta_min      2.1900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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  φ   -339.92  20.08   1.00    5.00  15.81  -9.84 -59.25    --   360
  2  ω    -60.89   0.11   1.00    5.00    --  -14.77  94.56 -34.84   61
  3  ω    -65.46  -0.46   1.00    5.00    --  -19.34  94.56 145.16   65
  4  ω   -100.81  15.19   1.00    5.00    --   -9.84 -59.25 164.08  116
  5  ω   -100.81  15.19   1.00    5.00    --   -9.84 -59.25  20.08  116
  6  ω    -65.46  -0.46   1.00    5.00    --  -19.34  94.56   1.16   65
  7  ω    -65.46  -0.46   1.00    5.00    --  -19.34  94.56  73.16   65
  8  φ   -349.73  10.27   1.00    5.00   6.61  -9.84 -31.50    --   360
  9  ω   -100.81  15.19   1.00    5.00    --   -9.84 -59.25 -51.92  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0209654000
_diffrn_orient_matrix_UB_12      0.0221645000
_diffrn_orient_matrix_UB_13      -0.0456770000
_diffrn_orient_matrix_UB_21      0.1193514000
_diffrn_orient_matrix_UB_22      -0.0416806000
_diffrn_orient_matrix_UB_23      -0.0033518000
_diffrn_orient_matrix_UB_31      -0.0546575000
_diffrn_orient_matrix_UB_32      -0.0598235000
_diffrn_orient_matrix_UB_33      -0.0105570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2558
_reflns_number_total             2700
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.018
_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)+(0.0304P)²+0.9525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C5(H5A,H5B),
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_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 0.32805(4) 0.36817(3) 0.92701(2) 0.01536(10) Uani 1 1 d . . . . .
P1 P 0.82481(10) 0.51596(6) 0.87529(4) 0.01413(14) Uani 1 1 d . . . . .
O3 O 1.0993(3) 0.46261(17) 0.84826(10) 0.0184(3) Uani 1 1 d . . . . .
O5 O 0.3107(3) 0.15631(16) 0.91826(11) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.6733(3) 0.38920(16) 0.89162(11) 0.0201(3) Uani 1 1 d . . . . .
O4 O 0.7281(3) 0.61867(16) 0.79531(10) 0.0204(3) Uani 1 1 d . . . . .
O1 O 0.7866(3) 0.61514(17) 0.94966(10) 0.0218(4) Uani 1 1 d . . . . .
N1 N 0.0964(3) -0.0185(2) 0.88448(13) 0.0185(4) Uani 1 1 d . . . . .
C9 C 0.1278(4) 0.1167(2) 0.88845(15) 0.0183(5) Uani 1 1 d . . . . .
H9 H 0.005387 0.188626 0.867592 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2710(4) -0.1372(2) 0.91584(17) 0.0237(5) Uani 1 1 d . . . . .
H11A H 0.382642 -0.176121 0.865245 0.036 Uiso 1 1 calc R U . . .
H11B H 0.177133 -0.212668 0.946608 0.036 Uiso 1 1 calc R U . . .
H11C H 0.370719 -0.102470 0.956732 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4834(5) 0.6788(3) 0.67701(16) 0.0245(5) Uani 1 1 d . . . . .
H2A H 0.564648 0.767503 0.662669 0.029 Uiso 1 1 calc R U . . .
H2B H 0.335929 0.700715 0.721645 0.029 Uiso 1 1 calc R U . . .
C1 C 0.6652(5) 0.5643(3) 0.71688(15) 0.0223(5) Uani 1 1 d . . . . .
H1A H 0.587460 0.474615 0.732214 0.027 Uiso 1 1 calc R U . . .
H1B H 0.817693 0.543496 0.674248 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3945(5) 0.6366(3) 0.59375(16) 0.0262(5) Uani 1 1 d . . . . .
H3A H 0.313941 0.547546 0.607680 0.031 Uiso 1 1 calc R U . . .
H3B H 0.541120 0.615993 0.548563 0.031 Uiso 1 1 calc R U . . .
C10 C -0.1116(5) -0.0566(3) 0.84291(19) 0.0293(6) Uani 1 1 d . . . . .
H10A H -0.193387 -0.130537 0.880793 0.044 Uiso 1 1 calc R U . . .
H10B H -0.047395 -0.093669 0.785018 0.044 Uiso 1 1 calc R U . . .
H10C H -0.233134 0.028779 0.835077 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2088(5) 0.7540(3) 0.55563(16) 0.0258(5) Uani 1 1 d . . . . .
H4A H 0.292923 0.841207 0.538757 0.031 Uiso 1 1 calc R U . . .
H4B H 0.067541 0.778572 0.602212 0.031 Uiso 1 1 calc R U . . .
C6 C -0.0837(5) 0.8279(3) 0.43783(17) 0.0260(5) Uani 1 1 d . . . . .
H6A H -0.220647 0.854025 0.485590 0.031 Uiso 1 1 calc R U . . .
H6B H 0.000486 0.914468 0.418772 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1049(5) 0.7110(3) 0.47485(17) 0.0277(6) Uani 1 1 d . . . . .
H5A H 0.245781 0.687999 0.427885 0.033 Uiso 1 1 calc R U . . .
H5B H 0.022924 0.623006 0.491447 0.033 Uiso 1 1 calc R U . . .
C8 C -0.3946(5) 0.8955(3) 0.32646(18) 0.0358(6) Uani 1 1 d . . . . .
H8A H -0.317908 0.981495 0.302550 0.054 Uiso 1 1 calc R U . . .
H8B H -0.525259 0.920494 0.375483 0.054 Uiso 1 1 calc R U . . .
H8C H -0.469121 0.857210 0.279754 0.054 Uiso 1 1 calc R U . . .
C7 C -0.1962(6) 0.7830(3) 0.35984(18) 0.0335(6) Uani 1 1 d . . . . .
H7A H -0.060310 0.762562 0.310742 0.040 Uiso 1 1 calc R U . . .
H7B H -0.271242 0.693062 0.377844 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9249(15) 1_455 ?
Zn1 O5 2.0249(15) . ?
Zn1 O2 1.9098(15) . ?
Zn1 O1 1.9142(16) 2_667 ?
P1 O3 1.5207(16) . ?
P1 O2 1.5216(16) . ?
P1 O4 1.5938(16) . ?
P1 O1 1.5054(16) . ?
O5 C9 1.256(3) . ?
O4 C1 1.439(3) . ?
N1 C9 1.313(3) . ?
N1 C11 1.458(3) . ?
N1 C10 1.464(3) . ?
C9 H9 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.508(3) . ?
C2 C3 1.519(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.527(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.527(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.526(3) . ?
C6 C7 1.522(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.515(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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 O5 104.11(6) 1_455 . ?
O2 Zn1 O3 115.53(7) . 1_455 ?
O2 Zn1 O5 103.97(7) . . ?
O2 Zn1 O1 115.69(7) . 2_667 ?
O1 Zn1 O3 114.69(7) 2_667 1_455 ?
O1 Zn1 O5 100.00(7) 2_667 . ?
O3 P1 O2 109.75(9) . . ?
O3 P1 O4 107.66(9) . . ?
O2 P1 O4 108.98(9) . . ?
O1 P1 O3 112.86(9) . . ?
O1 P1 O2 114.65(9) . . ?
O1 P1 O4 102.42(9) . . ?
P1 O3 Zn1 125.34(9) . 1_655 ?
C9 O5 Zn1 119.88(14) . . ?
P1 O2 Zn1 134.77(10) . . ?
C1 O4 P1 122.56(14) . . ?
P1 O1 Zn1 144.51(10) . 2_667 ?
C9 N1 C11 122.62(19) . . ?
C9 N1 C10 120.6(2) . . ?
C11 N1 C10 116.68(19) . . ?
O5 C9 N1 123.7(2) . . ?
O5 C9 H9 118.2 . . ?
N1 C9 H9 118.2 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.6(2) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
O4 C1 C2 107.08(18) . . ?
O4 C1 H1A 110.3 . . ?
O4 C1 H1B 110.3 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.3(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.4(2) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C7 C6 C5 113.4(2) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C6 C5 C4 113.2(2) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 C6 113.5(2) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?

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 O5 C9 N1 -176.67(17) . . . . ?
P1 O4 C1 C2 155.79(16) . . . . ?
O3 P1 O2 Zn1 179.62(12) . . . . ?
O3 P1 O4 C1 77.88(18) . . . . ?
O3 P1 O1 Zn1 -107.27(18) . . . 2_667 ?
O2 P1 O3 Zn1 -74.97(13) . . . 1_655 ?
O2 P1 O4 C1 -41.10(19) . . . . ?
O2 P1 O1 Zn1 19.4(2) . . . 2_667 ?
O4 P1 O3 Zn1 166.54(10) . . . 1_655 ?
O4 P1 O2 Zn1 -62.71(16) . . . . ?
O4 P1 O1 Zn1 137.27(17) . . . 2_667 ?
O1 P1 O3 Zn1 54.26(14) . . . 1_655 ?
O1 P1 O2 Zn1 51.37(17) . . . . ?
O1 P1 O4 C1 -162.93(17) . . . . ?
C11 N1 C9 O5 0.9(3) . . . . ?
C2 C3 C4 C5 -176.7(2) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C3 C2 C1 O4 -179.0(2) . . . . ?
C3 C4 C5 C6 179.1(2) . . . . ?
C10 N1 C9 O5 -175.5(2) . . . . ?
C5 C6 C7 C8 176.6(2) . . . . ?
C7 C6 C5 C4 -177.5(2) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.214
_oxdiff_exptl_absorpt_empirical_full_min 0.462
####################################################################### 
# 
# 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_rm_ha_61_autored
_database_code_depnum_ccdc_archive 'CCDC 2350479'
loop_
_audit_author_name
_audit_author_address
'Prof. Ramaswamy Murugavel'
;IIT Bombay
India
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H20 N O5 P Zn'
_chemical_formula_sum            'C9 H20 N O5 P Zn'
_chemical_formula_weight         318.60
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.4197(2)
_cell_length_b                   9.3778(4)
_cell_length_c                   13.3722(5)
_cell_angle_alpha                83.203(3)
_cell_angle_beta                 88.754(3)
_cell_angle_gamma                82.318(3)
_cell_volume                     668.79(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12123
_cell_measurement_temperature    107(4)
_cell_measurement_theta_max      32.2460
_cell_measurement_theta_min      2.1950
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.388
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      107(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.27 349.73   1.50    8.00  77.88 -12.98  31.50    --   240
  2  ω    -65.46  -0.96   1.50    8.00    --  -15.96  94.56-142.84   43
  3  ω    -65.46  -0.96   1.50    8.00    --  -15.96  94.56   1.16   43
  4  ω    -65.46  -0.96   1.50    8.00    --  -15.96  94.56  73.16   43
  5  ω   -108.63  15.87   1.50    8.00    --  -12.98 -59.25  71.08   83
  6  φ   -349.73  10.27   1.50    8.00   9.41 -12.98 -31.50    --   240
  7  ω   -108.63  15.87   1.50    8.00    --  -12.98 -59.25 -84.92   83
  8  φ   -339.52  20.33   1.50    8.00  16.12 -12.98 -59.25    --   240
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0237023000
_diffrn_orient_matrix_UB_12      -0.0705682000
_diffrn_orient_matrix_UB_13      -0.0151159000
_diffrn_orient_matrix_UB_21      -0.0791130000
_diffrn_orient_matrix_UB_22      0.0224845000
_diffrn_orient_matrix_UB_23      -0.0420753000
_diffrn_orient_matrix_UB_31      0.1030529000
_diffrn_orient_matrix_UB_32      0.0204868000
_diffrn_orient_matrix_UB_33      -0.0292368000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2273
_reflns_number_total             2358
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+0.6526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.30347(4) 0.37320(2) 0.91724(2) 0.01214(8) Uani 1 1 d . . . . .
P1 P 0.78217(9) 0.52509(5) 0.85753(4) 0.01155(12) Uani 1 1 d . . . . .
O4 O 0.6573(3) 0.63485(14) 0.76677(10) 0.0157(3) Uani 1 1 d . . . . .
O3 O 1.0486(2) 0.47460(15) 0.82702(10) 0.0147(3) Uani 1 1 d . . . . .
O2 O 0.6369(2) 0.39571(14) 0.87529(11) 0.0160(3) Uani 1 1 d . . . . .
O5 O 0.2817(3) 0.16127(15) 0.90899(11) 0.0162(3) Uani 1 1 d . . . . .
O1 O 0.7667(3) 0.61830(15) 0.94261(11) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.0557(3) -0.01140(17) 0.86965(13) 0.0139(4) Uani 1 1 d . . . . .
C7 C 0.0887(4) 0.1237(2) 0.87496(15) 0.0149(4) Uani 1 1 d . . . . .
H7 H -0.041323 0.197692 0.851660 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2587(4) 0.6692(2) 0.53574(16) 0.0201(5) Uani 1 1 d . . . . .
H3A H 0.187974 0.576840 0.550184 0.024 Uiso 1 1 calc R U . . .
H3B H 0.390978 0.655892 0.484142 0.024 Uiso 1 1 calc R U . . .
C1 C 0.5708(4) 0.5865(2) 0.67688(15) 0.0173(4) Uani 1 1 d . . . . .
H1A H 0.500293 0.494480 0.693697 0.021 Uiso 1 1 calc R U . . .
H1B H 0.710190 0.570422 0.628679 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3733(4) 0.7039(2) 0.63154(16) 0.0202(5) Uani 1 1 d . . . . .
H2A H 0.447665 0.794982 0.616273 0.024 Uiso 1 1 calc R U . . .
H2B H 0.239426 0.720644 0.682027 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0546(4) 0.7879(2) 0.49381(16) 0.0206(5) Uani 1 1 d . . . . .
H4A H -0.071284 0.805489 0.547242 0.025 Uiso 1 1 calc R U . . .
H4B H 0.128490 0.878603 0.475733 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2438(4) -0.1334(2) 0.90444(17) 0.0182(5) Uani 1 1 d . . . . .
H8A H 0.337632 -0.167631 0.846480 0.027 Uiso 1 1 calc R U . . .
H8B H 0.161673 -0.212258 0.939415 0.027 Uiso 1 1 calc R U . . .
H8C H 0.357885 -0.101977 0.950696 0.027 Uiso 1 1 calc R U . . .
C5 C -0.0748(4) 0.7525(2) 0.40180(18) 0.0259(5) Uani 1 1 d . . . . .
H5A H -0.138238 0.658210 0.418219 0.031 Uiso 1 1 calc R U . . .
H5B H 0.048327 0.742396 0.346476 0.031 Uiso 1 1 calc R U . . .
C9 C -0.1655(4) -0.0458(2) 0.82168(18) 0.0219(5) Uani 1 1 d . . . . .
H9A H -0.291856 0.039813 0.814688 0.033 Uiso 1 1 calc R U . . .
H9B H -0.232087 -0.125298 0.863243 0.033 Uiso 1 1 calc R U . . .
H9C H -0.120665 -0.074929 0.754952 0.033 Uiso 1 1 calc R U . . .
C6 C -0.2903(4) 0.8670(3) 0.36559(18) 0.0277(5) Uani 1 1 d . . . . .
H6A H -0.376608 0.833971 0.310738 0.042 Uiso 1 1 calc R U . . .
H6B H -0.226189 0.957849 0.341290 0.042 Uiso 1 1 calc R U . . .
H6C H -0.406944 0.883035 0.421453 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9281(14) 1_455 ?
Zn1 O2 1.9117(13) . ?
Zn1 O5 2.0227(14) . ?
Zn1 O1 1.9129(14) 2_667 ?
P1 O4 1.5950(14) . ?
P1 O3 1.5208(14) . ?
P1 O2 1.5256(14) . ?
P1 O1 1.5091(15) . ?
O4 C1 1.442(2) . ?
O5 C7 1.258(2) . ?
N1 C7 1.313(3) . ?
N1 C8 1.466(3) . ?
N1 C9 1.462(3) . ?
C7 H7 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.523(3) . ?
C3 C4 1.526(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.510(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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 O5 104.31(6) 1_455 . ?
O2 Zn1 O3 114.90(6) . 1_455 ?
O2 Zn1 O5 103.88(6) . . ?
O2 Zn1 O1 115.83(6) . 2_667 ?
O1 Zn1 O3 115.19(6) 2_667 1_455 ?
O1 Zn1 O5 99.92(6) 2_667 . ?
O3 P1 O4 107.80(8) . . ?
O3 P1 O2 109.75(8) . . ?
O2 P1 O4 108.76(8) . . ?
O1 P1 O4 102.39(8) . . ?
O1 P1 O3 112.94(8) . . ?
O1 P1 O2 114.68(8) . . ?
C1 O4 P1 122.46(12) . . ?
P1 O3 Zn1 125.09(8) . 1_655 ?
P1 O2 Zn1 133.89(9) . . ?
C7 O5 Zn1 120.00(13) . . ?
P1 O1 Zn1 145.54(9) . 2_667 ?
C7 N1 C8 122.19(17) . . ?
C7 N1 C9 120.78(17) . . ?
C9 N1 C8 116.89(16) . . ?
O5 C7 N1 124.08(19) . . ?
O5 C7 H7 118.0 . . ?
N1 C7 H7 118.0 . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.49(18) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
O4 C1 H1A 110.3 . . ?
O4 C1 H1B 110.3 . . ?
O4 C1 C2 107.01(16) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 C3 113.89(18) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.87(18) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.16(19) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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 O5 C7 N1 -177.92(15) . . . . ?
P1 O4 C1 C2 155.85(14) . . . . ?
O4 P1 O3 Zn1 166.71(9) . . . 1_655 ?
O4 P1 O2 Zn1 -63.97(14) . . . . ?
O4 P1 O1 Zn1 138.13(16) . . . 2_667 ?
O4 C1 C2 C3 -179.29(17) . . . . ?
O3 P1 O4 C1 77.35(15) . . . . ?
O3 P1 O2 Zn1 178.32(11) . . . . ?
O3 P1 O1 Zn1 -106.22(16) . . . 2_667 ?
O2 P1 O4 C1 -41.59(16) . . . . ?
O2 P1 O3 Zn1 -74.99(11) . . . 1_655 ?
O2 P1 O1 Zn1 20.5(2) . . . 2_667 ?
O1 P1 O4 C1 -163.33(14) . . . . ?
O1 P1 O3 Zn1 54.34(12) . . . 1_655 ?
O1 P1 O2 Zn1 49.95(15) . . . . ?
C3 C4 C5 C6 175.78(19) . . . . ?
C2 C3 C4 C5 -176.41(19) . . . . ?
C4 C3 C2 C1 178.25(18) . . . . ?
C8 N1 C7 O5 0.6(3) . . . . ?
C9 N1 C7 O5 -175.03(19) . . . . ?

_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 1.816
_oxdiff_exptl_absorpt_empirical_full_min 0.591

