# 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_2_a
_database_code_depnum_ccdc_archive 'CCDC 2290893'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-02 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Mn N2 O4 P2'
_chemical_formula_weight         673.51

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'
Mn Mn 0.3368 0.7283 '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'

_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                   13.7783(14)
_cell_length_b                   5.6132(7)
_cell_length_c                   20.880(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.922(3)
_cell_angle_gamma                90
_cell_volume                     1608.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      28.34

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25972
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.176
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4002
_reflns_number_gt                3567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+0.5667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4002
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.000000 0.500000 0.01753(9) Uani 1 2 d S . P . .
P1 P 0.54937(3) 0.50839(5) 0.60434(2) 0.02035(10) Uani 1 1 d . . . . .
O1 O 0.54015(8) 0.30080(18) 0.55949(5) 0.0291(2) Uani 1 1 d . . . . .
N1 N 0.33784(9) 0.0253(2) 0.52328(6) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.47808(11) 0.4449(3) 0.67150(6) 0.0277(3) Uani 1 1 d . . . . .
O2 O 0.52131(7) 0.75258(17) 0.57989(4) 0.0272(2) Uani 1 1 d . . . . .
C2 C 0.42971(13) 0.2301(3) 0.67449(9) 0.0448(4) Uani 1 1 d . . . . .
H2 H 0.436590 0.114677 0.643248 0.054 Uiso 1 1 calc R U . . .
C3 C 0.37066(15) 0.1857(4) 0.72409(11) 0.0605(6) Uani 1 1 d . . . . .
H3 H 0.336380 0.043137 0.724895 0.073 Uiso 1 1 calc R U . . .
C4 C 0.36288(16) 0.3502(5) 0.77149(10) 0.0622(6) Uani 1 1 d . . . . .
H4 H 0.323082 0.320076 0.804366 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4137(2) 0.5596(5) 0.77061(11) 0.0671(6) Uani 1 1 d . . . . .
H5 H 0.410302 0.669195 0.803750 0.081 Uiso 1 1 calc R U . . .
C7 C 0.67557(11) 0.5253(2) 0.63737(7) 0.0257(3) Uani 1 1 d . . . . .
C6 C 0.47002(16) 0.6083(4) 0.72058(9) 0.0514(5) Uani 1 1 d . . . . .
H6 H 0.503004 0.752680 0.719785 0.062 Uiso 1 1 calc R U . . .
C8 C 0.74060(12) 0.3431(3) 0.62697(8) 0.0372(3) Uani 1 1 d . . . . .
H8 H 0.718770 0.206344 0.605096 0.045 Uiso 1 1 calc R U . . .
C9 C 0.83862(13) 0.3647(4) 0.64926(10) 0.0535(5) Uani 1 1 d . . . . .
H9 H 0.882193 0.243697 0.641501 0.064 Uiso 1 1 calc R U . . .
C10 C 0.87096(14) 0.5652(5) 0.68274(11) 0.0583(6) Uani 1 1 d . . . . .
H10 H 0.936246 0.578877 0.697758 0.070 Uiso 1 1 calc R U . . .
C11 C 0.80691(15) 0.7444(4) 0.69392(10) 0.0541(5) Uani 1 1 d . . . . .
H11 H 0.828760 0.878374 0.717075 0.065 Uiso 1 1 calc R U . . .
C12 C 0.70972(13) 0.7269(3) 0.67088(8) 0.0386(4) Uani 1 1 d . . . . .
H12 H 0.667082 0.850749 0.677893 0.046 Uiso 1 1 calc R U . . .
C13 C 0.28396(11) 0.2116(3) 0.50338(8) 0.0377(4) Uani 1 1 d . . . . .
H13 H 0.315205 0.342888 0.487360 0.045 Uiso 1 1 calc R U . . .
C14 C 0.18388(12) 0.2210(4) 0.50519(10) 0.0484(4) Uani 1 1 d . . . . .
H14 H 0.149350 0.353651 0.489235 0.058 Uiso 1 1 calc R U . . .
C15 C 0.13563(12) 0.0338(4) 0.53061(9) 0.0428(4) Uani 1 1 d . . . . .
C16 C 0.19173(12) -0.1577(4) 0.55310(9) 0.0454(4) Uani 1 1 d . . . . .
H16 H 0.162691 -0.287330 0.571591 0.055 Uiso 1 1 calc R U . . .
C17 C 0.29127(11) -0.1561(3) 0.54801(9) 0.0387(4) Uani 1 1 d . . . . .
H17 H 0.327384 -0.288250 0.562610 0.046 Uiso 1 1 calc R U . . .
C18 C 0.02599(13) 0.0346(5) 0.53209(10) 0.0586(6) Uani 1 1 d . . . . .
H18A H 0.004950 0.192415 0.543803 0.070 Uiso 1 1 calc R U . . .
H18B H 0.007997 -0.075955 0.564765 0.070 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
Mn1 O1 2.1405(10) . ?
Mn1 O1 2.1405(10) 3_656 ?
Mn1 O2 2.1711(9) 3_666 ?
Mn1 O2 2.1711(9) 1_545 ?
Mn1 N1 2.3313(13) . ?
Mn1 N1 2.3313(13) 3_656 ?
P1 O1 1.4935(10) . ?
P1 O2 1.5016(10) . ?
P1 C1 1.8151(15) . ?
P1 C7 1.8172(15) . ?
N1 C13 1.3284(19) . ?
N1 C17 1.331(2) . ?
C1 C2 1.381(2) . ?
C1 C6 1.387(2) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.389(2) . ?
C7 C12 1.391(2) . ?
C6 H6 0.9300 . ?
C8 C9 1.395(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.384(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(3) . ?
C15 C18 1.514(2) . ?
C16 C17 1.385(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C18 1.515(4) 3_556 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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 Mn1 O1 180.00(6) . 3_656 ?
O1 Mn1 O2 87.27(4) . 3_666 ?
O1 Mn1 O2 92.73(4) 3_656 3_666 ?
O1 Mn1 O2 92.73(4) . 1_545 ?
O1 Mn1 O2 87.27(4) 3_656 1_545 ?
O2 Mn1 O2 180.0 3_666 1_545 ?
O1 Mn1 N1 92.04(4) . . ?
O1 Mn1 N1 87.96(4) 3_656 . ?
O2 Mn1 N1 93.00(4) 3_666 . ?
O2 Mn1 N1 87.00(4) 1_545 . ?
O1 Mn1 N1 87.96(4) . 3_656 ?
O1 Mn1 N1 92.04(4) 3_656 3_656 ?
O2 Mn1 N1 87.00(4) 3_666 3_656 ?
O2 Mn1 N1 93.00(4) 1_545 3_656 ?
N1 Mn1 N1 180.00(6) . 3_656 ?
O1 P1 O2 119.57(6) . . ?
O1 P1 C1 107.98(7) . . ?
O2 P1 C1 107.54(6) . . ?
O1 P1 C7 107.80(6) . . ?
O2 P1 C7 106.94(6) . . ?
C1 P1 C7 106.30(7) . . ?
P1 O1 Mn1 169.47(7) . . ?
C13 N1 C17 116.65(14) . . ?
C13 N1 Mn1 120.17(10) . . ?
C17 N1 Mn1 122.47(10) . . ?
C2 C1 C6 118.31(16) . . ?
C2 C1 P1 120.10(12) . . ?
C6 C1 P1 121.59(13) . . ?
P1 O2 Mn1 149.20(6) . 1_565 ?
C1 C2 C3 120.30(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.94(18) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C8 C7 C12 118.85(14) . . ?
C8 C7 P1 120.77(11) . . ?
C12 C7 P1 120.31(12) . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C7 C8 C9 120.19(17) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.11(19) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.03(17) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.34(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.47(17) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
N1 C13 C14 123.56(16) . . ?
N1 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 119.86(16) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 116.79(15) . . ?
C14 C15 C18 121.50(18) . . ?
C16 C15 C18 121.69(19) . . ?
C15 C16 C17 119.83(16) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N1 C17 C16 123.26(16) . . ?
N1 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C15 C18 C18 112.2(2) . 3_556 ?
C15 C18 H18A 109.2 . . ?
C18 C18 H18A 109.2 3_556 . ?
C15 C18 H18B 109.2 . . ?
C18 C18 H18B 109.2 3_556 . ?
H18A C18 H18B 107.9 . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_6_a
_database_code_depnum_ccdc_archive 'CCDC 2290902'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 Cl Cu2 N2 O9 P2'
_chemical_formula_weight         834.06

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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.424(3)
_cell_length_b                   11.3058(14)
_cell_length_c                   25.572(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.557(4)
_cell_angle_gamma                90
_cell_volume                     6737.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9155
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.38

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.496
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56626
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         28.756
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8575
_reflns_number_gt                7079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+13.2372P] 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         8575
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41067(2) 0.68375(2) 0.67532(2) 0.01930(7) Uani 1 1 d . . . . .
Cl1 Cl 0.66490(3) 1.12065(7) 0.81199(4) 0.04707(18) Uani 1 1 d . . . . .
P1 P 0.40275(2) 0.86291(5) 0.57903(2) 0.01987(12) Uani 1 1 d . . . . .
O1 O 0.45294(6) 0.93368(14) 0.61927(6) 0.0230(3) Uani 1 1 d . . . . .
N1 N 0.57572(7) 0.92528(16) 0.67834(8) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.50346(10) 0.44983(19) 0.83142(10) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.83123(8) 1.12600(17) 0.66143(8) 0.0249(4) Uani 1 1 d . . . . .
Cu2 Cu 0.50715(2) 0.88465(2) 0.69551(2) 0.01713(7) Uani 1 1 d . . . . .
P2 P 0.46801(2) 0.58758(5) 0.80578(2) 0.01805(11) Uani 1 1 d . . . . .
O2 O 0.37772(6) 0.76979(15) 0.60481(7) 0.0274(4) Uani 1 1 d . . . . .
C2 C 0.55330(11) 0.4463(2) 0.88076(12) 0.0358(6) Uani 1 1 d . . . . .
H2 H 0.568732 0.515806 0.900366 0.043 Uiso 1 1 calc R U . . .
O3 O 0.60480(11) 1.1027(3) 0.78919(16) 0.0990(12) Uani 1 1 d . . . . .
C3 C 0.58009(13) 0.3388(3) 0.90079(15) 0.0510(8) Uani 1 1 d . . . . .
H3 H 0.613522 0.336152 0.933894 0.061 Uiso 1 1 calc R U . . .
O4 O 0.55461(7) 0.86136(15) 0.77666(7) 0.0198(3) Uani 1 1 d . . . . .
H4A H 0.5727(13) 0.907(3) 0.7865(13) 0.036(9) Uiso 1 1 d . . . . .
C4 C 0.55731(16) 0.2365(3) 0.87183(16) 0.0559(9) Uani 1 1 d . . . . .
H4 H 0.575826 0.164783 0.884940 0.067 Uiso 1 1 calc R U . . .
O5 O 0.51147(6) 0.68684(12) 0.82914(6) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.50767(17) 0.2392(2) 0.82391(15) 0.0544(9) Uani 1 1 d . . . . .
H5 H 0.492194 0.169103 0.805005 0.065 Uiso 1 1 calc R U . . .
C6 C 0.48010(14) 0.3453(2) 0.80312(12) 0.0379(6) Uani 1 1 d . . . . .
H6 H 0.446203 0.346667 0.770470 0.045 Uiso 1 1 calc R U . . .
O6 O 0.43659(6) 0.58223(14) 0.74197(6) 0.0236(3) Uani 1 1 d . . . . .
C7 C 0.42915(11) 0.6565(3) 0.88877(12) 0.0375(6) Uani 1 1 d . . . . .
H7 H 0.465782 0.686854 0.908553 0.045 Uiso 1 1 calc R U . . .
O7 O 0.68270(12) 1.1943(2) 0.86069(12) 0.0774(8) Uani 1 1 d . . . . .
C8 C 0.38799(13) 0.6673(3) 0.91166(14) 0.0484(8) Uani 1 1 d . . . . .
H8 H 0.397332 0.704536 0.946660 0.058 Uiso 1 1 calc R U . . .
O8 O 0.68315(15) 1.1695(3) 0.77113(13) 0.0892(9) Uani 1 1 d . . . . .
C9 C 0.33377(13) 0.6233(3) 0.88275(14) 0.0466(7) Uani 1 1 d . . . . .
H9 H 0.306044 0.632303 0.897588 0.056 Uiso 1 1 calc R U . . .
O9 O 0.69175(14) 1.0071(2) 0.82764(14) 0.0845(9) Uani 1 1 d . . . . .
C10 C 0.32073(12) 0.5662(3) 0.83207(14) 0.0521(8) Uani 1 1 d . . . . .
H10 H 0.284161 0.535132 0.812664 0.062 Uiso 1 1 calc R U . . .
C11 C 0.36158(11) 0.5541(3) 0.80938(12) 0.0434(7) Uani 1 1 d . . . . .
H11 H 0.352355 0.514014 0.775097 0.052 Uiso 1 1 calc R U . . .
C12 C 0.41601(9) 0.6011(2) 0.83714(10) 0.0242(4) Uani 1 1 d . . . . .
C14 C 0.29006(12) 0.9407(3) 0.53543(16) 0.0608(10) Uani 1 1 d . . . . .
H14 H 0.283077 0.877832 0.555215 0.073 Uiso 1 1 calc R U . . .
C13 C 0.34475(9) 0.9600(2) 0.53865(9) 0.0248(5) Uani 1 1 d . . . . .
C15 C 0.24536(14) 1.0143(4) 0.50295(18) 0.0717(12) Uani 1 1 d . . . . .
H15 H 0.208537 0.999898 0.500807 0.086 Uiso 1 1 calc R U . . .
C17 C 0.30850(14) 1.1269(3) 0.47693(15) 0.0560(9) Uani 1 1 d . . . . .
H17 H 0.315282 1.190360 0.457347 0.067 Uiso 1 1 calc R U . . .
C16 C 0.25485(13) 1.1079(3) 0.47404(13) 0.0491(8) Uani 1 1 d . . . . .
H16 H 0.224878 1.157857 0.452689 0.059 Uiso 1 1 calc R U . . .
C19 C 0.42427(11) 0.7956(2) 0.52658(10) 0.0287(5) Uani 1 1 d . . . . .
C18 C 0.35335(12) 1.0533(3) 0.50852(14) 0.0453(7) Uani 1 1 d . . . . .
H18 H 0.389762 1.067010 0.509395 0.054 Uiso 1 1 calc R U . . .
C20 C 0.39555(16) 0.6994(3) 0.49613(15) 0.0555(9) Uani 1 1 d . . . . .
H20 H 0.364887 0.667905 0.502610 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4121(2) 0.6478(4) 0.45520(18) 0.0801(13) Uani 1 1 d . . . . .
H21 H 0.392275 0.582772 0.434329 0.096 Uiso 1 1 calc R U . . .
C22 C 0.45754(19) 0.6935(4) 0.44602(16) 0.0667(11) Uani 1 1 d . . . . .
H22 H 0.468938 0.658124 0.419400 0.080 Uiso 1 1 calc R U . . .
C23 C 0.48595(14) 0.7892(3) 0.47509(12) 0.0485(8) Uani 1 1 d . . . . .
H23 H 0.516483 0.820274 0.468262 0.058 Uiso 1 1 calc R U . . .
C24 C 0.46939(11) 0.8409(3) 0.51522(11) 0.0360(6) Uani 1 1 d . . . . .
H24 H 0.488892 0.907305 0.534977 0.043 Uiso 1 1 calc R U . . .
C25 C 0.57406(9) 1.0126(2) 0.64241(10) 0.0259(5) Uani 1 1 d . . . . .
H25 H 0.539065 1.049044 0.621735 0.031 Uiso 1 1 calc R U . . .
C26 C 0.62640(9) 0.8715(2) 0.70600(10) 0.0239(4) Uani 1 1 d . . . . .
H26 H 0.628264 0.809784 0.730733 0.029 Uiso 1 1 calc R U . . .
C27 C 0.62191(10) 1.0509(2) 0.63468(11) 0.0310(5) Uani 1 1 d . . . . .
H27 H 0.618943 1.112779 0.609705 0.037 Uiso 1 1 calc R U . . .
C28 C 0.67575(9) 0.9032(2) 0.69956(10) 0.0263(5) Uani 1 1 d . . . . .
H28 H 0.709706 0.862022 0.718816 0.032 Uiso 1 1 calc R U . . .
C29 C 0.67444(9) 0.9970(2) 0.66417(10) 0.0240(4) Uani 1 1 d . . . . .
C30 C 0.72798(9) 1.0409(2) 0.66069(10) 0.0250(5) Uani 1 1 d . . . . .
C31 C 0.73701(10) 1.1614(2) 0.65693(12) 0.0353(6) Uani 1 1 d . . . . .
H31 H 0.708474 1.215415 0.654280 0.042 Uiso 1 1 calc R U . . .
C32 C 0.78878(10) 1.2005(2) 0.65716(12) 0.0332(6) Uani 1 1 d . . . . .
H32 H 0.794196 1.281152 0.654242 0.040 Uiso 1 1 calc R U . . .
C33 C 0.82201(9) 1.0102(2) 0.66331(10) 0.0258(5) Uani 1 1 d . . . . .
H33 H 0.850878 0.957997 0.664923 0.031 Uiso 1 1 calc R U . . .
C34 C 0.77154(9) 0.9645(2) 0.66298(10) 0.0264(5) Uani 1 1 d . . . . .
H34 H 0.766778 0.883108 0.664279 0.032 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
Cu1 O2 1.9215(16) . ?
Cu1 O6 1.9387(15) . ?
Cu1 N2 2.0143(18) 3_445 ?
Cu1 O5 2.0283(14) 2_656 ?
Cu1 O4 2.3351(17) 2_656 ?
Cl1 O7 1.414(2) . ?
Cl1 O8 1.414(3) . ?
Cl1 O3 1.415(3) . ?
Cl1 O9 1.434(3) . ?
P1 O1 1.5093(16) . ?
P1 O2 1.5109(16) . ?
P1 C13 1.797(2) . ?
P1 C19 1.807(2) . ?
O1 Cu2 1.9647(15) . ?
N1 C25 1.338(3) . ?
N1 C26 1.342(3) . ?
N1 Cu2 2.0135(17) . ?
C1 C2 1.386(3) . ?
C1 C6 1.389(3) . ?
C1 P2 1.788(2) . ?
N2 C33 1.334(3) . ?
N2 C32 1.338(3) . ?
Cu2 O4 1.9571(16) . ?
Cu2 O4 1.9836(15) 2_656 ?
Cu2 O5 2.3204(15) 2_656 ?
Cu2 Cu2 2.9510(6) 2_656 ?
P2 O6 1.5043(16) . ?
P2 O5 1.5197(15) . ?
P2 C12 1.806(2) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
O4 H4A 0.67(3) . ?
C4 C5 1.364(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.376(3) . ?
C7 C8 1.393(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C14 C13 1.377(4) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9300 . ?
C13 C18 1.374(3) . ?
C15 C16 1.366(5) . ?
C15 H15 0.9300 . ?
C17 C16 1.353(5) . ?
C17 C18 1.381(4) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C19 C20 1.368(4) . ?
C19 C24 1.389(4) . ?
C18 H18 0.9300 . ?
C20 C21 1.402(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.347(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C27 1.378(3) . ?
C25 H25 0.9300 . ?
C26 C28 1.377(3) . ?
C26 H26 0.9300 . ?
C27 C29 1.385(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.485(3) . ?
C30 C34 1.388(3) . ?
C30 C31 1.391(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9300 . ?
C34 H34 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
O2 Cu1 O6 172.85(7) . . ?
O2 Cu1 N2 88.18(7) . 3_445 ?
O6 Cu1 N2 85.86(7) . 3_445 ?
O2 Cu1 O5 90.44(6) . 2_656 ?
O6 Cu1 O5 93.62(6) . 2_656 ?
N2 Cu1 O5 158.11(7) 3_445 2_656 ?
O2 Cu1 O4 89.40(7) . 2_656 ?
O6 Cu1 O4 97.05(6) . 2_656 ?
N2 Cu1 O4 120.88(7) 3_445 2_656 ?
O5 Cu1 O4 80.93(6) 2_656 2_656 ?
O7 Cl1 O8 109.69(19) . . ?
O7 Cl1 O3 111.11(18) . . ?
O8 Cl1 O3 111.8(2) . . ?
O7 Cl1 O9 109.42(19) . . ?
O8 Cl1 O9 107.19(19) . . ?
O3 Cl1 O9 107.5(2) . . ?
O1 P1 O2 117.44(9) . . ?
O1 P1 C13 110.12(10) . . ?
O2 P1 C13 106.53(10) . . ?
O1 P1 C19 107.75(10) . . ?
O2 P1 C19 109.62(11) . . ?
C13 P1 C19 104.65(11) . . ?
P1 O1 Cu2 126.41(9) . . ?
C25 N1 C26 117.16(18) . . ?
C25 N1 Cu2 121.72(15) . . ?
C26 N1 Cu2 120.93(15) . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 P2 120.14(19) . . ?
C6 C1 P2 120.1(2) . . ?
C33 N2 C32 118.19(19) . . ?
C33 N2 Cu1 119.34(15) . 3 ?
C32 N2 Cu1 121.97(16) . 3 ?
O4 Cu2 O1 168.77(7) . . ?
O4 Cu2 O4 80.95(7) . 2_656 ?
O1 Cu2 O4 92.95(6) . 2_656 ?
O4 Cu2 N1 92.37(7) . . ?
O1 Cu2 N1 92.54(7) . . ?
O4 Cu2 N1 170.74(7) 2_656 . ?
O4 Cu2 O5 97.52(6) . 2_656 ?
O1 Cu2 O5 90.93(6) . 2_656 ?
O4 Cu2 O5 82.23(6) 2_656 2_656 ?
N1 Cu2 O5 105.13(6) . 2_656 ?
O4 Cu2 Cu2 41.85(4) . 2_656 ?
O1 Cu2 Cu2 129.40(5) . 2_656 ?
O4 Cu2 Cu2 41.17(5) 2_656 2_656 ?
N1 Cu2 Cu2 130.55(5) . 2_656 ?
O5 Cu2 Cu2 99.66(4) 2_656 2_656 ?
O6 P2 O5 116.33(9) . . ?
O6 P2 C1 109.52(10) . . ?
O5 P2 C1 108.56(10) . . ?
O6 P2 C12 108.63(10) . . ?
O5 P2 C12 108.01(10) . . ?
C1 P2 C12 105.21(10) . . ?
P1 O2 Cu1 131.34(10) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
Cu2 O4 Cu2 96.98(7) . 2_656 ?
Cu2 O4 Cu1 128.06(8) . 2_656 ?
Cu2 O4 Cu1 96.47(6) 2_656 2_656 ?
Cu2 O4 H4A 110(3) . . ?
Cu2 O4 H4A 107(3) 2_656 . ?
Cu1 O4 H4A 114(3) 2_656 . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
P2 O5 Cu1 122.54(8) . 2_656 ?
P2 O5 Cu2 124.58(8) . 2_656 ?
Cu1 O5 Cu2 95.69(6) 2_656 2_656 ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
P2 O6 Cu1 140.93(10) . . ?
C12 C7 C8 120.5(2) . . ?
C12 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 118.4(2) . . ?
C7 C12 P2 121.63(18) . . ?
C11 C12 P2 119.93(19) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C18 C13 C14 118.1(2) . . ?
C18 C13 P1 120.88(19) . . ?
C14 C13 P1 121.0(2) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 P1 120.4(2) . . ?
C24 C19 P1 121.4(2) . . ?
C13 C18 C17 120.7(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
N1 C25 C27 122.9(2) . . ?
N1 C25 H25 118.6 . . ?
C27 C25 H25 118.6 . . ?
N1 C26 C28 123.2(2) . . ?
N1 C26 H26 118.4 . . ?
C28 C26 H26 118.4 . . ?
C25 C27 C29 119.9(2) . . ?
C25 C27 H27 120.1 . . ?
C29 C27 H27 120.1 . . ?
C26 C28 C29 119.5(2) . . ?
C26 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C27 C29 C28 117.3(2) . . ?
C27 C29 C30 121.8(2) . . ?
C28 C29 C30 120.8(2) . . ?
C34 C30 C31 117.5(2) . . ?
C34 C30 C29 121.6(2) . . ?
C31 C30 C29 120.8(2) . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N2 C32 C31 122.2(2) . . ?
N2 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N2 C33 C34 123.0(2) . . ?
N2 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C33 C34 C30 119.4(2) . . ?
C33 C34 H34 120.3 . . ?
C30 C34 H34 120.3 . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2290897'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 N2 Ni O6 P2'
_chemical_formula_weight         685.26

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.447(5)
_cell_length_b                   11.211(2)
_cell_length_c                   11.2987(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.771(9)
_cell_angle_gamma                90
_cell_volume                     3346.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7964
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      26.72

_exptl_crystal_description       rod
_exptl_crystal_colour            palegreen
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27581
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.649
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4174
_reflns_number_gt                3275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+4.1146P] 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         4174
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.86685(3) 0.250000 0.02395(11) Uani 1 2 d S T P . .
P1 P 0.39418(2) 0.88627(5) 0.38231(5) 0.03123(14) Uani 1 1 d . . . . .
O1 O 0.42203(6) 0.94862(15) 0.48300(15) 0.0435(4) Uani 1 1 d . . . . .
N1 N 0.500000 0.68091(19) 0.250000 0.0286(5) Uani 1 2 d S T P . .
C1 C 0.33979(9) 0.9741(2) 0.3344(2) 0.0444(6) Uani 1 1 d . . . . .
O2 O 0.42353(6) 0.85809(12) 0.27547(14) 0.0321(3) Uani 1 1 d . . . . .
N2 N 0.500000 0.05372(19) 0.250000 0.0277(5) Uani 1 2 d S T P . .
C2 C 0.32775(15) 1.0771(3) 0.3929(4) 0.0804(11) Uani 1 1 d . . . . .
H2 H 0.347080 1.102063 0.459332 0.096 Uiso 1 1 calc R U . . .
C3 C 0.2857(2) 1.1440(4) 0.3506(5) 0.1082(17) Uani 1 1 d . . . . .
H3 H 0.277311 1.213676 0.389746 0.130 Uiso 1 1 calc R U . . .
O3 O 0.51832(7) 0.86702(13) 0.43442(14) 0.0325(3) Uani 1 1 d . . . . .
H3B H 0.4925(12) 0.885(2) 0.470(3) 0.049 Uiso 1 1 d . U . . .
H3A H 0.5396(12) 0.908(3) 0.459(3) 0.049 Uiso 1 1 d . U . . .
C4 C 0.25734(16) 1.1091(5) 0.2543(5) 0.1054(19) Uani 1 1 d . . . . .
H4 H 0.229640 1.154537 0.227858 0.126 Uiso 1 1 calc R U . . .
C5 C 0.26904(13) 1.0088(4) 0.1967(4) 0.0957(14) Uani 1 1 d . . . . .
H5 H 0.249463 0.984917 0.130339 0.115 Uiso 1 1 calc R U . . .
C6 C 0.30999(11) 0.9413(3) 0.2358(3) 0.0678(9) Uani 1 1 d . . . . .
H6 H 0.317791 0.872133 0.195095 0.081 Uiso 1 1 calc R U . . .
C7 C 0.36884(9) 0.7481(2) 0.4370(2) 0.0377(5) Uani 1 1 d . . . . .
C8 C 0.33896(12) 0.7471(3) 0.5334(3) 0.0626(8) Uani 1 1 d . . . . .
H8 H 0.330003 0.818857 0.568112 0.075 Uiso 1 1 calc R U . . .
C9 C 0.32212(16) 0.6407(4) 0.5793(3) 0.0810(12) Uani 1 1 d . . . . .
H9 H 0.301551 0.641467 0.643767 0.097 Uiso 1 1 calc R U . . .
C10 C 0.33536(14) 0.5356(3) 0.5310(3) 0.0757(11) Uani 1 1 d . . . . .
H10 H 0.324303 0.464292 0.563008 0.091 Uiso 1 1 calc R U . . .
C11 C 0.36474(13) 0.5341(3) 0.4361(4) 0.0711(10) Uani 1 1 d . . . . .
H11 H 0.373787 0.461669 0.403087 0.085 Uiso 1 1 calc R U . . .
C12 C 0.38144(11) 0.6400(2) 0.3877(3) 0.0527(7) Uani 1 1 d . . . . .
H12 H 0.401179 0.638113 0.321780 0.063 Uiso 1 1 calc R U . . .
C13 C 0.47582(10) 0.61951(17) 0.1634(2) 0.0365(5) Uani 1 1 d . . . . .
H13 H 0.458935 0.661463 0.102438 0.044 Uiso 1 1 calc R U . . .
C14 C 0.47478(10) 0.49655(18) 0.1602(2) 0.0390(5) Uani 1 1 d . . . . .
H14 H 0.457345 0.456964 0.098503 0.047 Uiso 1 1 calc R U . . .
C15 C 0.500000 0.4325(2) 0.250000 0.0307(6) Uani 1 2 d S T P . .
C16 C 0.500000 0.3013(2) 0.250000 0.0311(6) Uani 1 2 d S T P . .
C17 C 0.45598(9) 0.23755(17) 0.2254(2) 0.0349(5) Uani 1 1 d . . . . .
H17 H 0.425707 0.277366 0.207711 0.042 Uiso 1 1 calc R U . . .
C18 C 0.45723(8) 0.11498(17) 0.2274(2) 0.0318(5) Uani 1 1 d . . . . .
H18 H 0.427239 0.073131 0.212467 0.038 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
Ni1 O2 2.0589(15) . ?
Ni1 O2 2.0590(15) 2_655 ?
Ni1 N1 2.084(2) . ?
Ni1 N2 2.095(2) 1_565 ?
Ni1 O3 2.1164(16) . ?
Ni1 O3 2.1164(16) 2_655 ?
P1 O1 1.4982(17) . ?
P1 O2 1.5000(17) . ?
P1 C1 1.805(3) . ?
P1 C7 1.809(2) . ?
N1 C13 1.334(2) 2_655 ?
N1 C13 1.334(2) . ?
C1 C2 1.376(4) . ?
C1 C6 1.383(4) . ?
N2 C18 1.337(2) . ?
N2 C18 1.337(2) 2_655 ?
C2 C3 1.405(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.350(7) . ?
C3 H3 0.9300 . ?
O3 H3B 0.83(3) . ?
O3 H3A 0.77(3) . ?
C4 C5 1.343(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.377(4) . ?
C7 C12 1.381(4) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.352(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.355(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.471(4) . ?
C16 C17 1.383(3) . ?
C16 C17 1.383(3) 2_655 ?
C17 C18 1.375(3) . ?
C17 H17 0.9300 . ?
C18 H18 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
O2 Ni1 O2 174.53(8) . 2_655 ?
O2 Ni1 N1 87.27(4) . . ?
O2 Ni1 N1 87.27(4) 2_655 . ?
O2 Ni1 N2 92.73(4) . 1_565 ?
O2 Ni1 N2 92.73(4) 2_655 1_565 ?
N1 Ni1 N2 180.0 . 1_565 ?
O2 Ni1 O3 92.42(7) . . ?
O2 Ni1 O3 87.59(7) 2_655 . ?
N1 Ni1 O3 90.05(4) . . ?
N2 Ni1 O3 89.95(4) 1_565 . ?
O2 Ni1 O3 87.59(7) . 2_655 ?
O2 Ni1 O3 92.42(7) 2_655 2_655 ?
N1 Ni1 O3 90.05(4) . 2_655 ?
N2 Ni1 O3 89.95(4) 1_565 2_655 ?
O3 Ni1 O3 179.89(8) . 2_655 ?
O1 P1 O2 117.06(9) . . ?
O1 P1 C1 109.18(12) . . ?
O2 P1 C1 108.03(11) . . ?
O1 P1 C7 108.48(11) . . ?
O2 P1 C7 108.01(10) . . ?
C1 P1 C7 105.47(11) . . ?
C13 N1 C13 117.9(2) 2_655 . ?
C13 N1 Ni1 121.06(12) 2_655 . ?
C13 N1 Ni1 121.06(12) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 P1 120.9(3) . . ?
C6 C1 P1 120.7(2) . . ?
P1 O2 Ni1 130.72(9) . . ?
C18 N2 C18 118.2(2) . 2_655 ?
C18 N2 Ni1 120.90(11) . 1_545 ?
C18 N2 Ni1 120.90(11) 2_655 1_545 ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
Ni1 O3 H3B 108(2) . . ?
Ni1 O3 H3A 119(2) . . ?
H3B O3 H3A 107(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C8 C7 C12 118.1(2) . . ?
C8 C7 P1 120.9(2) . . ?
C12 C7 P1 120.9(2) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.2(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C14 122.9(2) . . ?
N1 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C14 117.6(3) . 2_655 ?
C14 C15 C16 121.18(13) . . ?
C14 C15 C16 121.18(13) 2_655 . ?
C17 C16 C17 117.8(2) . 2_655 ?
C17 C16 C15 121.12(12) . . ?
C17 C16 C15 121.12(12) 2_655 . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N2 C18 C17 122.4(2) . . ?
N2 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_100
_database_code_depnum_ccdc_archive 'CCDC 2290894'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-09 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 Co N2 O5 P2'
_chemical_formula_weight         695.52

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9816(17)
_cell_length_b                   12.7736(17)
_cell_length_c                   13.4767(17)
_cell_angle_alpha                112.507(4)
_cell_angle_beta                 91.947(5)
_cell_angle_gamma                115.772(4)
_cell_volume                     1665.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8104
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.85

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34937
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.973
_diffrn_reflns_theta_max         28.432
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8282
_reflns_number_gt                6087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+0.2229P] 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         8282
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.77123(3) 0.96084(3) 0.43740(2) 0.02402(9) Uani 1 1 d . . . . .
O1 O 1.07339(14) 0.86184(15) 0.46379(13) 0.0328(4) Uani 1 1 d . . . . .
P1 P 0.94186(5) 0.78738(5) 0.38992(5) 0.02640(13) Uani 1 1 d . . . . .
N1 N 0.74289(18) 0.92408(18) 0.57988(15) 0.0298(4) Uani 1 1 d . . . . .
C1 C 0.6370(2) 0.9056(2) 0.6170(2) 0.0376(5) Uani 1 1 d . . . . .
H1 H 0.566227 0.891036 0.571920 0.045 Uiso 1 1 calc R U . . .
N2 N 0.79969(18) 0.99888(19) 1.29529(15) 0.0331(4) Uani 1 1 d . . . . .
P2 P 0.46905(6) 0.76197(6) 0.28912(5) 0.03112(14) Uani 1 1 d . . . . .
O2 O 0.86729(14) 0.85613(15) 0.39717(13) 0.0335(4) Uani 1 1 d . . . . .
C2 C 0.6285(3) 0.9073(3) 0.7184(2) 0.0452(6) Uani 1 1 d . . . . .
H2 H 0.553124 0.895151 0.741055 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7299(3) 0.9269(3) 0.7871(2) 0.0452(7) Uani 1 1 d . . . . .
O3 O 0.66233(17) 1.06535(18) 0.46946(15) 0.0358(4) Uani 1 1 d . . . . .
H3A H 0.653(3) 1.100(3) 0.533(3) 0.054 Uiso 1 1 d . U . . .
H3B H 0.587(3) 1.010(3) 0.426(2) 0.054 Uiso 1 1 d . U . . .
C4 C 0.8374(3) 0.9396(2) 0.7466(2) 0.0441(6) Uani 1 1 d . . . . .
H4 H 0.907341 0.949128 0.788571 0.053 Uiso 1 1 calc R U . . .
O4 O 0.59951(14) 0.79235(15) 0.33966(13) 0.0367(4) Uani 1 1 d . . . . .
C5 C 0.8407(2) 0.9383(2) 0.64461(19) 0.0345(5) Uani 1 1 d . . . . .
H5 H 0.914148 0.947731 0.619263 0.041 Uiso 1 1 calc R U . . .
O5 O 0.42548(15) 0.85867(16) 0.34435(13) 0.0392(4) Uani 1 1 d . . . . .
C6 C 0.7237(3) 0.9308(4) 0.9001(2) 0.0706(10) Uani 1 1 d . . . . .
H6A H 0.646137 0.932717 0.916255 0.085 Uiso 1 1 calc R U . . .
H6AB H 0.716243 0.850708 0.896585 0.085 Uiso 1 1 calc R U . . .
C7 C 0.8316(3) 1.0396(3) 0.9933(2) 0.0721(11) Uani 1 1 d . . . . .
H7A H 0.834173 1.119989 1.003266 0.087 Uiso 1 1 calc R U . . .
H7AB H 0.910677 1.043494 0.975546 0.087 Uiso 1 1 calc R U . . .
C8 C 0.8227(3) 1.0276(3) 1.1008(2) 0.0494(7) Uani 1 1 d . . . . .
C9 C 0.8167(3) 1.1179(3) 1.1928(2) 0.0669(10) Uani 1 1 d . . . . .
H9 H 0.820357 1.191642 1.191676 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8051(3) 1.1005(3) 1.2874(2) 0.0557(8) Uani 1 1 d . . . . .
H10 H 0.800989 1.163736 1.348802 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8076(3) 0.9123(3) 1.2065(2) 0.0487(7) Uani 1 1 d . . . . .
H11 H 0.804974 0.839933 1.209985 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8195(3) 0.9233(3) 1.1092(2) 0.0549(8) Uani 1 1 d . . . . .
H12 H 0.825313 0.859842 1.049425 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3558(2) 0.6076(2) 0.28118(19) 0.0358(5) Uani 1 1 d . . . . .
C14 C 0.3942(3) 0.5211(3) 0.2827(2) 0.0507(7) Uani 1 1 d . . . . .
H14 H 0.479318 0.541857 0.286284 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3084(3) 0.4043(3) 0.2789(3) 0.0678(9) Uani 1 1 d . . . . .
H15 H 0.335867 0.346997 0.280578 0.081 Uiso 1 1 calc R U . . .
C16 C 0.1831(3) 0.3723(3) 0.2728(3) 0.0710(10) Uani 1 1 d . . . . .
H16 H 0.125121 0.293115 0.270019 0.085 Uiso 1 1 calc R U . . .
C17 C 0.1429(3) 0.4561(3) 0.2706(3) 0.0662(9) Uani 1 1 d . . . . .
H17 H 0.057381 0.434224 0.266273 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2286(2) 0.5731(3) 0.2750(2) 0.0507(7) Uani 1 1 d . . . . .
H18 H 0.200452 0.629983 0.273660 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4607(2) 0.7377(2) 0.14678(19) 0.0354(5) Uani 1 1 d . . . . .
C20 C 0.5083(3) 0.6647(3) 0.0770(3) 0.0664(9) Uani 1 1 d . . . . .
H20 H 0.547679 0.629105 0.104116 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4986(4) 0.6434(4) -0.0320(3) 0.0827(12) Uani 1 1 d . . . . .
H21 H 0.532010 0.594624 -0.077535 0.099 Uiso 1 1 calc R U . . .
C22 C 0.4403(4) 0.6936(4) -0.0726(3) 0.0782(11) Uani 1 1 d . . . . .
H22 H 0.430769 0.676811 -0.146802 0.094 Uiso 1 1 calc R U . . .
C23 C 0.3968(4) 0.7671(4) -0.0063(3) 0.0880(12) Uani 1 1 d . . . . .
H23 H 0.358602 0.803042 -0.034120 0.106 Uiso 1 1 calc R U . . .
C24 C 0.4078(3) 0.7910(3) 0.1050(3) 0.0639(9) Uani 1 1 d . . . . .
H24 H 0.378364 0.844046 0.150585 0.077 Uiso 1 1 calc R U . . .
C25 C 0.8506(2) 0.6457(2) 0.4109(2) 0.0354(5) Uani 1 1 d . . . . .
C26 C 0.9047(3) 0.5725(3) 0.4173(3) 0.0560(8) Uani 1 1 d . . . . .
H26 H 0.990135 0.600255 0.416002 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8355(3) 0.4597(3) 0.4256(3) 0.0714(10) Uani 1 1 d . . . . .
H27 H 0.873616 0.411046 0.429095 0.086 Uiso 1 1 calc R U . . .
C28 C 0.7100(3) 0.4183(3) 0.4287(3) 0.0711(10) Uani 1 1 d . . . . .
H28 H 0.662569 0.341469 0.434150 0.085 Uiso 1 1 calc R U . . .
C29 C 0.6549(3) 0.4904(3) 0.4238(3) 0.0688(9) Uani 1 1 d . . . . .
H29 H 0.569777 0.462819 0.426522 0.083 Uiso 1 1 calc R U . . .
C30 C 0.7245(3) 0.6039(3) 0.4147(2) 0.0502(7) Uani 1 1 d . . . . .
H30 H 0.686143 0.652382 0.411178 0.060 Uiso 1 1 calc R U . . .
C31 C 0.9514(2) 0.7192(2) 0.24738(18) 0.0317(5) Uani 1 1 d . . . . .
C32 C 0.8396(3) 0.6404(3) 0.1628(2) 0.0510(7) Uani 1 1 d . . . . .
H32 H 0.760962 0.619876 0.180938 0.061 Uiso 1 1 calc R U . . .
C33 C 0.8435(4) 0.5926(3) 0.0536(3) 0.0718(10) Uani 1 1 d . . . . .
H33 H 0.768319 0.540847 -0.001893 0.086 Uiso 1 1 calc R U . . .
C34 C 0.9587(4) 0.6218(3) 0.0273(3) 0.0748(11) Uani 1 1 d . . . . .
H34 H 0.962276 0.590739 -0.046555 0.090 Uiso 1 1 calc R U . . .
C35 C 1.0697(4) 0.6970(3) 0.1094(3) 0.0663(9) Uani 1 1 d . . . . .
H35 H 1.147785 0.714927 0.090661 0.080 Uiso 1 1 calc R U . . .
C36 C 1.0663(3) 0.7459(3) 0.2192(2) 0.0431(6) Uani 1 1 d . . . . .
H36 H 1.141854 0.796984 0.274173 0.052 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
Co1 O1 2.0554(15) 2_776 ?
Co1 O2 2.0576(15) . ?
Co1 O4 2.0965(16) . ?
Co1 N1 2.1491(18) . ?
Co1 N2 2.1525(19) 1_554 ?
Co1 O3 2.1869(17) . ?
O1 P1 1.4981(15) . ?
P1 O2 1.4837(15) . ?
P1 C25 1.801(2) . ?
P1 C31 1.811(2) . ?
N1 C1 1.337(3) . ?
N1 C5 1.339(3) . ?
C1 C2 1.366(3) . ?
C1 H1 0.9300 . ?
N2 C10 1.317(3) . ?
N2 C11 1.323(3) . ?
P2 O5 1.4951(17) . ?
P2 O4 1.5019(16) . ?
P2 C13 1.801(3) . ?
P2 C19 1.814(2) . ?
C2 C3 1.371(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(4) . ?
C3 C6 1.509(3) . ?
O3 H3A 0.83(3) . ?
O3 H3B 0.86(3) . ?
C4 C5 1.370(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.474(4) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C7 C8 1.516(4) . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C8 C9 1.362(4) . ?
C8 C12 1.364(4) . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.376(3) . ?
C13 C18 1.379(3) . ?
C14 C15 1.375(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.352(4) . ?
C19 C20 1.381(4) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.353(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.329(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.374(3) . ?
C25 C30 1.377(3) . ?
C26 C27 1.366(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.372(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9300 . ?
C36 H36 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
O1 Co1 O2 97.14(6) 2_776 . ?
O1 Co1 O4 172.81(6) 2_776 . ?
O2 Co1 O4 90.03(6) . . ?
O1 Co1 N1 89.43(7) 2_776 . ?
O2 Co1 N1 89.51(7) . . ?
O4 Co1 N1 91.19(7) . . ?
O1 Co1 N2 90.33(7) 2_776 1_554 ?
O2 Co1 N2 90.81(7) . 1_554 ?
O4 Co1 N2 89.02(7) . 1_554 ?
N1 Co1 N2 179.63(7) . 1_554 ?
O1 Co1 O3 85.53(7) 2_776 . ?
O2 Co1 O3 176.44(6) . . ?
O4 Co1 O3 87.29(7) . . ?
N1 Co1 O3 92.89(7) . . ?
N2 Co1 O3 86.80(7) 1_554 . ?
P1 O1 Co1 147.94(10) . 2_776 ?
O2 P1 O1 118.28(9) . . ?
O2 P1 C25 109.36(10) . . ?
O1 P1 C25 108.64(10) . . ?
O2 P1 C31 107.67(10) . . ?
O1 P1 C31 108.95(10) . . ?
C25 P1 C31 102.83(11) . . ?
C1 N1 C5 116.9(2) . . ?
C1 N1 Co1 122.89(15) . . ?
C5 N1 Co1 119.45(16) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C10 N2 C11 116.3(2) . . ?
C10 N2 Co1 125.04(17) . 1_556 ?
C11 N2 Co1 118.57(17) . 1_556 ?
O5 P2 O4 117.62(10) . . ?
O5 P2 C13 109.09(11) . . ?
O4 P2 C13 107.72(10) . . ?
O5 P2 C19 107.41(11) . . ?
O4 P2 C19 108.96(10) . . ?
C13 P2 C19 105.37(11) . . ?
P1 O2 Co1 169.62(10) . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 116.6(2) . . ?
C2 C3 C6 121.7(3) . . ?
C4 C3 C6 121.6(3) . . ?
Co1 O3 H3A 122(2) . . ?
Co1 O3 H3B 105.5(19) . . ?
H3A O3 H3B 108(3) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
P2 O4 Co1 135.98(10) . . ?
N1 C5 C4 122.8(2) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C3 116.9(3) . . ?
C7 C6 H6A 108.1 . . ?
C3 C6 H6A 108.1 . . ?
C7 C6 H6AB 108.1 . . ?
C3 C6 H6AB 108.1 . . ?
H6A C6 H6AB 107.3 . . ?
C6 C7 C8 112.8(3) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7AB 109.0 . . ?
C8 C7 H7AB 109.0 . . ?
H7A C7 H7AB 107.8 . . ?
C9 C8 C12 116.6(2) . . ?
C9 C8 C7 122.7(3) . . ?
C12 C8 C7 120.7(3) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 123.2(3) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C12 123.6(3) . . ?
N2 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C8 C12 C11 119.8(3) . . ?
C8 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C18 117.9(2) . . ?
C14 C13 P2 120.8(2) . . ?
C18 C13 P2 121.3(2) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 117.4(3) . . ?
C24 C19 P2 121.1(2) . . ?
C20 C19 P2 121.5(2) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.6(3) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 118.4(2) . . ?
C26 C25 P1 119.9(2) . . ?
C30 C25 P1 121.60(19) . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.2(3) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C36 C31 C32 118.5(2) . . ?
C36 C31 P1 121.78(18) . . ?
C32 C31 P1 119.7(2) . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.0(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_4_a
_database_code_depnum_ccdc_archive 'CCDC 2290901'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-09 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 Co N2 O7 P2'
_chemical_formula_weight         703.50

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.4798(13)
_cell_length_b                   27.409(4)
_cell_length_c                   11.5762(14)
_cell_angle_alpha                90
_cell_angle_beta                 119.306(4)
_cell_angle_gamma                90
_cell_volume                     3176.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8484
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.78

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59751
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         28.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7896
_reflns_number_gt                5297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+3.8669P] 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         7896
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Co1 Co 0.79186(4) 0.29626(2) 0.59861(4) 0.01364(11) Uani 1 1 d . . . . .
P1 P 0.90142(8) 0.35008(3) 0.90939(7) 0.01404(16) Uani 1 1 d . . . . .
O1 O 0.8259(2) 0.32671(7) 0.9714(2) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.6031(2) 0.29638(8) 0.5973(2) 0.0149(5) Uani 1 1 d . . . . .
C1 C 0.6520(3) 0.43249(11) 0.3155(3) 0.0220(7) Uani 1 1 d . . . . .
O2 O 0.8839(2) 0.32781(7) 0.78299(19) 0.0161(4) Uani 1 1 d . . . . .
P2 P 0.75002(8) 0.37730(3) 0.37282(8) 0.01608(17) Uani 1 1 d . . . . .
N2 N -0.0159(2) 0.29190(8) 0.5997(2) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.5859(3) 0.45079(12) 0.3804(4) 0.0298(8) Uani 1 1 d . . . . .
H2 H 0.588944 0.433374 0.452725 0.036 Uiso 1 1 calc R U . . .
O3 O 0.8322(2) 0.22361(7) 0.6718(2) 0.0173(4) Uani 1 1 d . . . . .
H3A H 0.842(3) 0.2041(12) 0.614(4) 0.026 Uiso 1 1 d . U . . .
H3B H 0.788(4) 0.2059(12) 0.692(4) 0.026 Uiso 1 1 d . U . . .
C3 C 0.5156(4) 0.49455(15) 0.3392(5) 0.0478(11) Uani 1 1 d . . . . .
H3 H 0.469927 0.506622 0.383104 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5117(4) 0.52027(14) 0.2361(5) 0.0535(13) Uani 1 1 d . . . . .
H4 H 0.463946 0.550172 0.208959 0.064 Uiso 1 1 calc R U . . .
O4 O 0.7427(2) 0.36052(7) 0.4936(2) 0.0168(4) Uani 1 1 d . . . . .
C5 C 0.5771(4) 0.50275(13) 0.1718(4) 0.0466(12) Uani 1 1 d . . . . .
H5 H 0.574708 0.520859 0.100687 0.056 Uiso 1 1 calc R U . . .
O5 O 0.6864(2) 0.26045(8) 0.4063(2) 0.0175(4) Uani 1 1 d . . . . .
H5A H 0.723(3) 0.2327(13) 0.404(3) 0.026 Uiso 1 1 d . U . . .
H5B H 0.678(3) 0.2789(13) 0.343(4) 0.026 Uiso 1 1 d . U . . .
C6 C 0.6467(4) 0.45878(12) 0.2098(3) 0.0318(8) Uani 1 1 d . . . . .
H6 H 0.690352 0.446737 0.163899 0.038 Uiso 1 1 calc R U . . .
O6 O 0.7065(2) 0.34082(7) 0.2613(2) 0.0193(5) Uani 1 1 d . . . . .
C7 C 0.9170(3) 0.39806(11) 0.4213(3) 0.0206(7) Uani 1 1 d . . . . .
O7 O 0.5771(3) 0.36135(10) -0.0236(3) 0.0347(6) Uani 1 1 d . . . . .
H7B H 0.611(4) 0.3575(15) 0.066(5) 0.052 Uiso 1 1 d . U . . .
H7A H 0.649(4) 0.3544(15) -0.035(4) 0.052 Uiso 1 1 d . U . . .
C8 C 0.9872(4) 0.42423(19) 0.5360(4) 0.0546(13) Uani 1 1 d . . . . .
H8 H 0.947090 0.431246 0.589041 0.066 Uiso 1 1 calc R U . . .
C9 C 1.1162(5) 0.4407(2) 0.5761(4) 0.0702(17) Uani 1 1 d . . . . .
H9 H 1.163617 0.458331 0.656714 0.084 Uiso 1 1 calc R U . . .
C10 C 1.1742(4) 0.43183(16) 0.5008(4) 0.0463(11) Uani 1 1 d . . . . .
H10 H 1.261934 0.443390 0.528046 0.056 Uiso 1 1 calc R U . . .
C11 C 1.1069(4) 0.40643(14) 0.3867(5) 0.0495(12) Uani 1 1 d . . . . .
H11 H 1.147453 0.400340 0.333574 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8591(3) 0.41385(10) 0.8818(3) 0.0167(6) Uani 1 1 d . . . . .
C14 C 0.8358(3) 0.43568(11) 0.7640(3) 0.0222(7) Uani 1 1 d . . . . .
H14 H 0.834034 0.416428 0.694955 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8152(4) 0.48575(11) 0.7476(3) 0.0291(8) Uani 1 1 d . . . . .
H15 H 0.800887 0.500782 0.667743 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8154(4) 0.51368(12) 0.8467(4) 0.0311(8) Uani 1 1 d . . . . .
H16 H 0.801704 0.547912 0.834963 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8355(4) 0.49232(12) 0.9626(4) 0.0299(8) Uani 1 1 d . . . . .
H17 H 0.834310 0.511688 1.030049 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8574(3) 0.44234(11) 0.9806(3) 0.0225(7) Uani 1 1 d . . . . .
H18 H 0.871232 0.427565 1.060630 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0787(3) 0.35064(10) 1.0270(3) 0.0169(6) Uani 1 1 d . . . . .
C20 C 1.1304(3) 0.32875(11) 1.1508(3) 0.0240(7) Uani 1 1 d . . . . .
H20 H 1.071931 0.313728 1.176379 0.029 Uiso 1 1 calc R U . . .
C21 C 1.2672(3) 0.32876(12) 1.2372(3) 0.0291(8) Uani 1 1 d . . . . .
H21 H 1.301568 0.313846 1.321748 0.035 Uiso 1 1 calc R U . . .
C22 C 1.3537(3) 0.35015(12) 1.2017(4) 0.0302(8) Uani 1 1 d . . . . .
H22 H 1.447223 0.349371 1.261025 0.036 Uiso 1 1 calc R U . . .
C23 C 1.3047(3) 0.37280(12) 1.0797(4) 0.0273(8) Uani 1 1 d . . . . .
H23 H 1.364082 0.387968 1.055528 0.033 Uiso 1 1 calc R U . . .
C24 C 1.1680(3) 0.37315(11) 0.9930(3) 0.0220(7) Uani 1 1 d . . . . .
H24 H 1.134230 0.388801 0.909455 0.026 Uiso 1 1 calc R U . . .
C25 C 0.5201(3) 0.25800(10) 0.5518(3) 0.0164(6) Uani 1 1 d . . . . .
H25 H 0.545258 0.230781 0.518154 0.020 Uiso 1 1 calc R U . . .
C26 C 0.3995(3) 0.25617(10) 0.5517(3) 0.0170(6) Uani 1 1 d . . . . .
H26 H 0.343451 0.228363 0.517340 0.020 Uiso 1 1 calc R U . . .
C27 C 0.3604(3) 0.29522(10) 0.6022(3) 0.0144(6) Uani 1 1 d . . . . .
C28 C 0.4462(3) 0.33490(11) 0.6496(3) 0.0192(6) Uani 1 1 d . . . . .
H28 H 0.424284 0.362314 0.685499 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5642(3) 0.33422(11) 0.6443(3) 0.0181(6) Uani 1 1 d . . . . .
H29 H 0.620677 0.362016 0.675506 0.022 Uiso 1 1 calc R U . . .
C30 C 0.2309(3) 0.29428(10) 0.6021(3) 0.0151(6) Uani 1 1 d . . . . .
C31 C 0.2193(3) 0.30996(11) 0.7106(3) 0.0213(7) Uani 1 1 d . . . . .
H31 H 0.295152 0.322085 0.787540 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0963(3) 0.30768(12) 0.7051(3) 0.0222(7) Uani 1 1 d . . . . .
H32 H 0.091096 0.317960 0.780760 0.027 Uiso 1 1 calc R U . . .
C33 C -0.0035(3) 0.27690(10) 0.4960(3) 0.0169(6) Uani 1 1 d . . . . .
H33 H -0.081159 0.265405 0.419744 0.020 Uiso 1 1 calc R U . . .
C34 C 0.1160(3) 0.27719(11) 0.4937(3) 0.0177(6) Uani 1 1 d . . . . .
H34 H 0.119044 0.265675 0.417835 0.021 Uiso 1 1 calc R U . . .
C12 C 0.9788(4) 0.38914(13) 0.3465(4) 0.0373(9) Uani 1 1 d . . . . .
H12 H 0.933078 0.370979 0.266639 0.045 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
Co1 O2 2.053(2) . ?
Co1 O4 2.0559(19) . ?
Co1 O3 2.124(2) . ?
Co1 N1 2.159(2) . ?
Co1 O5 2.178(2) . ?
Co1 N2 2.204(2) 1_655 ?
P1 O2 1.505(2) . ?
P1 O1 1.512(2) . ?
P1 C13 1.800(3) . ?
P1 C19 1.812(3) . ?
N1 C25 1.342(4) . ?
N1 C29 1.345(4) . ?
C1 C6 1.395(5) . ?
C1 C2 1.396(5) . ?
C1 P2 1.807(3) . ?
P2 O6 1.512(2) . ?
P2 O4 1.513(2) . ?
P2 C7 1.806(3) . ?
N2 C32 1.340(4) . ?
N2 C33 1.341(4) . ?
C2 C3 1.393(5) . ?
C3 C4 1.368(6) . ?
C4 C5 1.377(7) . ?
C5 C6 1.393(5) . ?
C7 C8 1.371(5) . ?
C7 C12 1.384(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.354(6) . ?
C10 C11 1.352(6) . ?
C11 C12 1.391(5) . ?
C13 C14 1.390(4) . ?
C13 C18 1.393(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.378(5) . ?
C16 C17 1.376(5) . ?
C17 C18 1.390(4) . ?
C19 C20 1.390(4) . ?
C19 C24 1.408(4) . ?
C20 C21 1.389(5) . ?
C21 C22 1.378(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.389(5) . ?
C25 C26 1.385(4) . ?
C26 C27 1.395(4) . ?
C27 C28 1.388(4) . ?
C27 C30 1.486(4) . ?
C28 C29 1.386(4) . ?
C30 C34 1.383(4) . ?
C30 C31 1.394(4) . ?
C31 C32 1.383(4) . ?
C33 C34 1.385(4) . ?

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 Co1 O4 96.11(8) . . ?
O2 Co1 O3 94.56(8) . . ?
O4 Co1 O3 169.11(8) . . ?
O2 Co1 N1 90.60(8) . . ?
O4 Co1 N1 90.58(8) . . ?
O3 Co1 N1 91.51(9) . . ?
O2 Co1 O5 176.55(8) . . ?
O4 Co1 O5 85.84(8) . . ?
O3 Co1 O5 83.62(9) . . ?
N1 Co1 O5 86.52(8) . . ?
O2 Co1 N2 90.73(8) . 1_655 ?
O4 Co1 N2 91.97(8) . 1_655 ?
O3 Co1 N2 85.68(9) . 1_655 ?
N1 Co1 N2 176.98(9) . 1_655 ?
O5 Co1 N2 92.05(8) . 1_655 ?
O2 P1 O1 117.05(12) . . ?
O2 P1 C13 108.99(13) . . ?
O1 P1 C13 109.13(13) . . ?
O2 P1 C19 107.50(12) . . ?
O1 P1 C19 109.91(13) . . ?
C13 P1 C19 103.38(13) . . ?
C25 N1 C29 116.7(2) . . ?
C25 N1 Co1 121.29(19) . . ?
C29 N1 Co1 121.96(19) . . ?
C6 C1 C2 119.0(3) . . ?
C6 C1 P2 120.4(3) . . ?
C2 C1 P2 120.5(3) . . ?
P1 O2 Co1 159.68(13) . . ?
O6 P2 O4 116.34(11) . . ?
O6 P2 C7 109.33(13) . . ?
O4 P2 C7 109.84(13) . . ?
O6 P2 C1 110.72(13) . . ?
O4 P2 C1 106.72(13) . . ?
C7 P2 C1 103.06(14) . . ?
C32 N2 C33 115.9(3) . . ?
C32 N2 Co1 120.13(19) . 1_455 ?
C33 N2 Co1 123.8(2) . 1_455 ?
C3 C2 C1 120.1(4) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 119.9(4) . . ?
P2 O4 Co1 133.10(12) . . ?
C4 C5 C6 120.7(4) . . ?
C5 C6 C1 119.7(4) . . ?
C8 C7 C12 117.4(3) . . ?
C8 C7 P2 119.8(3) . . ?
C12 C7 P2 122.7(3) . . ?
C7 C8 C9 121.2(4) . . ?
C10 C9 C8 120.3(4) . . ?
C11 C10 C9 119.7(4) . . ?
C10 C11 C12 120.5(4) . . ?
C14 C13 C18 119.4(3) . . ?
C14 C13 P1 119.8(2) . . ?
C18 C13 P1 120.7(2) . . ?
C15 C14 C13 119.8(3) . . ?
C16 C15 C14 120.2(3) . . ?
C17 C16 C15 120.4(3) . . ?
C16 C17 C18 119.9(3) . . ?
C17 C18 C13 120.2(3) . . ?
C20 C19 C24 118.4(3) . . ?
C20 C19 P1 121.8(2) . . ?
C24 C19 P1 119.8(2) . . ?
C21 C20 C19 120.3(3) . . ?
C22 C21 C20 120.7(3) . . ?
C21 C22 C23 120.2(3) . . ?
C22 C23 C24 119.4(3) . . ?
C23 C24 C19 121.0(3) . . ?
N1 C25 C26 123.1(3) . . ?
C25 C26 C27 119.9(3) . . ?
C28 C27 C26 117.1(3) . . ?
C28 C27 C30 122.0(3) . . ?
C26 C27 C30 120.9(3) . . ?
C29 C28 C27 119.5(3) . . ?
N1 C29 C28 123.7(3) . . ?
C34 C30 C31 116.9(3) . . ?
C34 C30 C27 121.1(3) . . ?
C31 C30 C27 122.0(3) . . ?
C32 C31 C30 119.3(3) . . ?
N2 C32 C31 124.2(3) . . ?
N2 C33 C34 123.7(3) . . ?
C30 C34 C33 119.9(3) . . ?
C7 C12 C11 120.8(4) . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2290895'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-09 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cl Cu N2 O6 P'
_chemical_formula_weight         564.39

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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.2632(14)
_cell_length_b                   16.5624(18)
_cell_length_c                   11.6242(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.254(3)
_cell_angle_gamma                90
_cell_volume                     2474.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.19

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38255
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         28.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6227
_reflns_number_gt                5000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+2.1847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6227
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.72699(5) 0.67089(4) 0.54032(5) 0.02523(14) Uani 1 1 d . . . . .
Cl1 Cl 0.77072(7) 0.51796(6) 0.98805(9) 0.0638(3) Uani 1 1 d . . . . .
Cu1 Cu 0.72180(2) 0.71799(2) 0.81240(2) 0.02551(10) Uani 1 1 d . . . . .
O1 O 0.68426(14) 0.69341(13) 0.64507(15) 0.0350(4) Uani 1 1 d . . . . .
N1 N 0.56985(15) 0.71313(14) 0.80770(19) 0.0303(5) Uani 1 1 d . . . . .
C1 C 0.8403(2) 0.60816(16) 0.5894(2) 0.0320(5) Uani 1 1 d . . . . .
O2 O 0.75657(13) 0.74156(11) 0.47344(15) 0.0294(4) Uani 1 1 d . . . . .
N2 N -0.12829(15) 0.73045(13) 0.81388(19) 0.0287(4) Uani 1 1 d . . . . .
C2 C 0.9301(2) 0.62136(19) 0.5506(3) 0.0422(7) Uani 1 1 d . . . . .
H2 H 0.930716 0.660765 0.493731 0.051 Uiso 1 1 calc R U . . .
O3 O 0.73556(18) 0.57351(14) 0.8934(2) 0.0522(6) Uani 1 1 d . . . . .
C3 C 1.0189(3) 0.5759(2) 0.5964(3) 0.0573(9) Uani 1 1 d . . . . .
H3 H 1.078093 0.583977 0.568543 0.069 Uiso 1 1 calc R U . . .
C4 C 1.0195(4) 0.5198(2) 0.6817(4) 0.0713(13) Uani 1 1 d . . . . .
H4 H 1.079551 0.490174 0.713162 0.086 Uiso 1 1 calc R U . . .
O4 O 0.8731(4) 0.5332(4) 1.0428(5) 0.179(3) Uani 1 1 d . . . . .
C5 C 0.9319(4) 0.5068(2) 0.7212(4) 0.0755(14) Uani 1 1 d . . . . .
H5 H 0.933352 0.468830 0.780469 0.091 Uiso 1 1 calc R U . . .
O5 O 0.7135(7) 0.5240(6) 1.0660(7) 0.300(6) Uani 1 1 d . . . . .
C6 C 0.8401(3) 0.54986(19) 0.6740(3) 0.0518(8) Uani 1 1 d . . . . .
H6 H 0.780169 0.539283 0.699275 0.062 Uiso 1 1 calc R U . . .
O6 O 0.7634(5) 0.4412(2) 0.9468(6) 0.193(3) Uani 1 1 d . . . . .
C7 C 0.6294(2) 0.61195(17) 0.4415(2) 0.0374(6) Uani 1 1 d . . . . .
C8 C 0.6521(3) 0.5750(2) 0.3440(3) 0.0635(10) Uani 1 1 d . . . . .
H8 H 0.718888 0.578289 0.332381 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5752(5) 0.5332(3) 0.2637(4) 0.0924(17) Uani 1 1 d . . . . .
H9 H 0.590371 0.508099 0.198361 0.111 Uiso 1 1 calc R U . . .
C10 C 0.4766(5) 0.5289(3) 0.2812(5) 0.0962(19) Uani 1 1 d . . . . .
H10 H 0.425331 0.500428 0.227495 0.115 Uiso 1 1 calc R U . . .
C11 C 0.4529(3) 0.5656(3) 0.3755(5) 0.0787(14) Uani 1 1 d . . . . .
H11 H 0.385542 0.562819 0.385501 0.094 Uiso 1 1 calc R U . . .
C12 C 0.5289(3) 0.6072(2) 0.4570(3) 0.0526(8) Uani 1 1 d . . . . .
H12 H 0.512743 0.631875 0.522082 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5011(2) 0.7493(2) 0.7201(3) 0.0440(7) Uani 1 1 d . . . . .
H13 H 0.525248 0.777638 0.663154 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3953(2) 0.7465(3) 0.7107(3) 0.0562(9) Uani 1 1 d . . . . .
H14 H 0.349761 0.773665 0.649218 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3572(2) 0.7035(2) 0.7921(3) 0.0513(9) Uani 1 1 d . . . . .
C16 C 0.4290(2) 0.6677(2) 0.8849(3) 0.0487(8) Uani 1 1 d . . . . .
H16 H 0.406767 0.639632 0.943428 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5340(2) 0.67382(18) 0.8902(3) 0.0381(6) Uani 1 1 d . . . . .
H17 H 0.581439 0.649806 0.953319 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2414(3) 0.6957(3) 0.7810(4) 0.0707(12) Uani 1 1 d . . . . .
H18A H 0.205489 0.693455 0.697603 0.085 Uiso 1 1 calc R U . . .
H18B H 0.228084 0.645343 0.817342 0.085 Uiso 1 1 calc R U . . .
C19 C 0.1981(2) 0.7639(2) 0.8382(4) 0.0652(11) Uani 1 1 d . . . . .
H19A H 0.208531 0.814138 0.799751 0.078 Uiso 1 1 calc R U . . .
H19B H 0.235509 0.767558 0.921001 0.078 Uiso 1 1 calc R U . . .
C20 C 0.0832(2) 0.7528(2) 0.8300(3) 0.0462(7) Uani 1 1 d . . . . .
C21 C 0.0078(2) 0.79638(19) 0.7493(3) 0.0435(7) Uani 1 1 d . . . . .
H21 H 0.027417 0.833583 0.698923 0.052 Uiso 1 1 calc R U . . .
C22 C -0.0964(2) 0.78408(17) 0.7443(3) 0.0339(6) Uani 1 1 d . . . . .
H22 H -0.145881 0.814117 0.690798 0.041 Uiso 1 1 calc R U . . .
C23 C -0.0562(2) 0.68742(19) 0.8897(3) 0.0397(6) Uani 1 1 d . . . . .
H23 H -0.077601 0.649298 0.937438 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0488(2) 0.6976(2) 0.8996(3) 0.0492(8) Uani 1 1 d . . . . .
H24 H 0.096697 0.666677 0.953826 0.059 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
P1 O2 1.5094(19) . ?
P1 O1 1.5108(18) . ?
P1 C7 1.793(3) . ?
P1 C1 1.801(3) . ?
Cl1 O5 1.322(6) . ?
Cl1 O6 1.353(5) . ?
Cl1 O4 1.373(4) . ?
Cl1 O3 1.422(2) . ?
Cu1 O1 1.9288(18) . ?
Cu1 O2 1.9341(17) 4_576 ?
Cu1 N2 1.995(2) 1_655 ?
Cu1 N1 2.004(2) . ?
N1 C13 1.330(4) . ?
N1 C17 1.340(4) . ?
C1 C6 1.379(4) . ?
C1 C2 1.391(4) . ?
N2 C23 1.335(4) . ?
N2 C22 1.338(3) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.385(5) . ?
C7 C12 1.391(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.357(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C18 1.515(4) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.495(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.516(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C24 1.371(5) . ?
C20 C21 1.392(5) . ?
C21 C22 1.384(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 H24 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
O2 P1 O1 114.86(12) . . ?
O2 P1 C7 109.30(11) . . ?
O1 P1 C7 107.20(13) . . ?
O2 P1 C1 107.93(12) . . ?
O1 P1 C1 109.68(12) . . ?
C7 P1 C1 107.65(13) . . ?
O5 Cl1 O6 108.1(6) . . ?
O5 Cl1 O4 109.7(6) . . ?
O6 Cl1 O4 108.3(4) . . ?
O5 Cl1 O3 110.3(3) . . ?
O6 Cl1 O3 110.6(3) . . ?
O4 Cl1 O3 109.7(2) . . ?
O1 Cu1 O2 171.90(8) . 4_576 ?
O1 Cu1 N2 92.28(8) . 1_655 ?
O2 Cu1 N2 87.49(8) 4_576 1_655 ?
O1 Cu1 N1 87.47(8) . . ?
O2 Cu1 N1 92.23(8) 4_576 . ?
N2 Cu1 N1 176.23(9) 1_655 . ?
P1 O1 Cu1 144.09(12) . . ?
C13 N1 C17 118.0(2) . . ?
C13 N1 Cu1 119.84(19) . . ?
C17 N1 Cu1 122.13(19) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 P1 118.8(2) . . ?
C2 C1 P1 121.4(2) . . ?
P1 O2 Cu1 137.46(11) . 4_575 ?
C23 N2 C22 118.1(2) . . ?
C23 N2 Cu1 120.03(18) . 1_455 ?
C22 N2 Cu1 121.77(18) . 1_455 ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.8(4) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 P1 119.8(3) . . ?
C12 C7 P1 120.8(2) . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
N1 C13 C14 122.5(3) . . ?
N1 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 117.3(3) . . ?
C14 C15 C18 121.5(4) . . ?
C16 C15 C18 121.2(4) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N1 C17 C16 122.3(3) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C15 112.9(3) . . ?
C19 C18 H18A 109.0 . . ?
C15 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C15 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 111.7(3) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C24 C20 C21 117.1(3) . . ?
C24 C20 C19 121.3(3) . . ?
C21 C20 C19 121.6(3) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N2 C22 C21 122.3(3) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N2 C23 C24 122.3(3) . . ?
N2 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C20 C24 C23 120.5(3) . . ?
C20 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2290900'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cl Cu N2 O7 P'
_chemical_formula_weight         578.38

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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   21.733(3)
_cell_length_b                   9.2303(10)
_cell_length_c                   23.419(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4697.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.16

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.162
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75215
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.550
_diffrn_reflns_theta_max         28.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5928
_reflns_number_gt                4538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+4.0822P] 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         5928
_refine_ls_number_parameters     331
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62385(2) 0.30554(3) 0.39962(2) 0.02850(9) Uani 1 1 d . . . . .
Cl1 Cl 0.64887(3) 0.42900(7) 0.53490(3) 0.04068(16) Uani 1 1 d . . . . .
O1 O 0.61327(8) 0.48149(19) 0.35541(7) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.53503(9) 0.2562(2) 0.38981(8) 0.0312(4) Uani 1 1 d . . . . .
P1 P 0.65946(3) 0.57938(6) 0.32628(3) 0.02738(13) Uani 1 1 d . . . . .
C1 C 0.67698(11) 0.5018(2) 0.25788(10) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.64564(13) 0.3819(3) 0.23726(12) 0.0392(6) Uani 1 1 d . . . . .
H2 H 0.614125 0.341086 0.258773 0.047 Uiso 1 1 calc R U . . .
N2 N 0.62652(9) 0.1055(2) 0.43335(8) 0.0314(4) Uani 1 1 d . . . . .
O2 O 0.71892(8) 0.60528(18) 0.35701(7) 0.0345(4) Uani 1 1 d . . . . .
O3 O 0.71339(8) 0.31859(19) 0.39647(9) 0.0397(4) Uani 1 1 d D . . . .
H3A H 0.7352(14) 0.250(3) 0.3823(14) 0.059 Uiso 1 1 d D U . . .
H3B H 0.7257(15) 0.398(2) 0.3858(14) 0.059 Uiso 1 1 d D U . . .
C3 C 0.66094(15) 0.3225(3) 0.18482(13) 0.0510(8) Uani 1 1 d . . . . .
H3 H 0.639714 0.242005 0.171266 0.061 Uiso 1 1 calc R U . . .
C4 C 0.70735(16) 0.3822(3) 0.15292(13) 0.0533(8) Uani 1 1 d . . . . .
H4 H 0.717956 0.341290 0.117980 0.064 Uiso 1 1 calc R U . . .
O4 O 0.61011(11) 0.4279(3) 0.48540(9) 0.0617(6) Uani 1 1 d . U . . .
C5 C 0.73823(14) 0.5023(4) 0.17241(12) 0.0536(8) Uani 1 1 d . . . . .
H5 H 0.769461 0.543071 0.150538 0.064 Uiso 1 1 calc R U . . .
O5 O 0.68463(14) 0.5556(3) 0.53554(14) 0.0935(10) Uani 1 1 d . U . . .
C6 C 0.72292(12) 0.5623(3) 0.22441(11) 0.0432(6) Uani 1 1 d . . . . .
H6 H 0.743653 0.644223 0.237184 0.052 Uiso 1 1 calc R U . . .
O6 O 0.68682(12) 0.3029(3) 0.53472(10) 0.0689(7) Uani 1 1 d . U . . .
C7 C 0.62168(10) 0.7485(3) 0.31061(10) 0.0295(5) Uani 1 1 d . . . . .
O7 O 0.61153(14) 0.4243(3) 0.58414(11) 0.0786(8) Uani 1 1 d . U . . .
C8 C 0.55849(12) 0.7554(3) 0.30482(12) 0.0416(6) Uani 1 1 d . . . . .
H8 H 0.534851 0.673142 0.311537 0.050 Uiso 1 1 calc R U . . .
C9 C 0.53002(14) 0.8833(3) 0.28914(13) 0.0514(7) Uani 1 1 d . . . . .
H9 H 0.487442 0.886505 0.285347 0.062 Uiso 1 1 calc R U . . .
C10 C 0.56423(14) 1.0056(3) 0.27916(12) 0.0499(7) Uani 1 1 d . . . . .
H10 H 0.544978 1.091200 0.268264 0.060 Uiso 1 1 calc R U . . .
C11 C 0.62689(15) 1.0010(3) 0.28530(14) 0.0530(8) Uani 1 1 d . . . . .
H11 H 0.650251 1.084023 0.279266 0.064 Uiso 1 1 calc R U . . .
C12 C 0.65537(12) 0.8724(3) 0.30054(13) 0.0425(6) Uani 1 1 d . . . . .
H12 H 0.697983 0.869602 0.304034 0.051 Uiso 1 1 calc R U . . .
C13 C 0.49027(12) 0.3360(3) 0.36790(12) 0.0411(6) Uani 1 1 d . . . . .
H13 H 0.498858 0.430217 0.356257 0.049 Uiso 1 1 calc R U . . .
C14 C 0.43051(13) 0.2826(3) 0.36180(13) 0.0479(7) Uani 1 1 d . . . . .
H14 H 0.400030 0.340366 0.345699 0.058 Uiso 1 1 calc R U . . .
C15 C 0.41702(12) 0.1460(3) 0.37948(13) 0.0445(6) Uani 1 1 d . . . . .
H15 H 0.377173 0.110574 0.375663 0.053 Uiso 1 1 calc R U . . .
C16 C 0.45426(13) -0.0872(3) 0.42349(12) 0.0457(7) Uani 1 1 d . . . . .
H16 H 0.415290 -0.128566 0.421658 0.055 Uiso 1 1 calc R U . . .
C17 C 0.50117(14) -0.1647(3) 0.44478(12) 0.0463(7) Uani 1 1 d . . . . .
H17 H 0.494126 -0.259027 0.457072 0.056 Uiso 1 1 calc R U . . .
C18 C 0.61243(14) -0.1783(3) 0.47192(13) 0.0467(7) Uani 1 1 d . . . . .
H18 H 0.608748 -0.274005 0.483829 0.056 Uiso 1 1 calc R U . . .
C19 C 0.66724(14) -0.1080(3) 0.47667(12) 0.0470(7) Uani 1 1 d . . . . .
H19 H 0.700846 -0.154714 0.492949 0.056 Uiso 1 1 calc R U . . .
C20 C 0.67308(12) 0.0346(3) 0.45708(11) 0.0398(6) Uani 1 1 d . . . . .
H20 H 0.710811 0.081209 0.460817 0.048 Uiso 1 1 calc R U . . .
C21 C 0.46300(12) 0.0582(3) 0.40349(11) 0.0366(5) Uani 1 1 d . . . . .
C22 C 0.52177(11) 0.1192(3) 0.40719(9) 0.0302(5) Uani 1 1 d . . . . .
C23 C 0.56166(13) -0.1054(3) 0.44898(11) 0.0378(6) Uani 1 1 d . . . . .
C24 C 0.57141(11) 0.0375(3) 0.43013(10) 0.0307(5) 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
Cu1 O1 1.9396(17) . ?
Cu1 O3 1.9512(18) . ?
Cu1 N1 1.997(2) . ?
Cu1 N2 2.009(2) . ?
Cu1 O4 2.324(2) . ?
Cl1 O5 1.404(2) . ?
Cl1 O7 1.411(2) . ?
Cl1 O6 1.426(2) . ?
Cl1 O4 1.433(2) . ?
O1 P1 1.5131(17) . ?
N1 C13 1.324(3) . ?
N1 C22 1.359(3) . ?
P1 O2 1.4982(17) . ?
P1 C1 1.795(2) . ?
P1 C7 1.801(2) . ?
C1 C2 1.387(3) . ?
C1 C6 1.387(3) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9300 . ?
N2 C20 1.327(3) . ?
N2 C24 1.354(3) . ?
O3 H3A 0.855(17) . ?
O3 H3B 0.816(17) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.378(4) . ?
C7 C8 1.381(3) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.397(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.359(4) . ?
C14 H14 0.9300 . ?
C15 C21 1.404(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.342(4) . ?
C16 C21 1.434(4) . ?
C16 H16 0.9300 . ?
C17 C23 1.427(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(4) . ?
C18 C23 1.399(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.398(3) . ?
C22 C24 1.421(3) . ?
C23 C24 1.407(3) . ?

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 Cu1 O3 92.66(7) . . ?
O1 Cu1 N1 90.87(8) . . ?
O3 Cu1 N1 166.90(8) . . ?
O1 Cu1 N2 169.35(8) . . ?
O3 Cu1 N2 92.45(8) . . ?
N1 Cu1 N2 82.15(8) . . ?
O1 Cu1 O4 92.25(8) . . ?
O3 Cu1 O4 97.52(8) . . ?
N1 Cu1 O4 94.94(8) . . ?
N2 Cu1 O4 96.34(8) . . ?
O5 Cl1 O7 109.6(2) . . ?
O5 Cl1 O6 111.06(18) . . ?
O7 Cl1 O6 108.05(16) . . ?
O5 Cl1 O4 109.89(16) . . ?
O7 Cl1 O4 108.83(17) . . ?
O6 Cl1 O4 109.36(14) . . ?
P1 O1 Cu1 131.46(11) . . ?
C13 N1 C22 118.6(2) . . ?
C13 N1 Cu1 128.88(18) . . ?
C22 N1 Cu1 112.51(16) . . ?
O2 P1 O1 116.80(10) . . ?
O2 P1 C1 108.02(11) . . ?
O1 P1 C1 107.75(11) . . ?
O2 P1 C7 110.66(10) . . ?
O1 P1 C7 107.87(10) . . ?
C1 P1 C7 105.09(11) . . ?
C2 C1 C6 118.5(2) . . ?
C2 C1 P1 121.7(2) . . ?
C6 C1 P1 119.79(19) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C20 N2 C24 118.0(2) . . ?
C20 N2 Cu1 129.78(18) . . ?
C24 N2 Cu1 112.23(15) . . ?
Cu1 O3 H3A 121(2) . . ?
Cu1 O3 H3B 113(2) . . ?
H3A O3 H3B 111(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
Cl1 O4 Cu1 128.85(13) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 118.2(2) . . ?
C12 C7 P1 120.77(18) . . ?
C8 C7 P1 120.9(2) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.2(3) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N1 C13 C14 121.8(3) . . ?
N1 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C21 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C21 C15 H15 119.9 . . ?
C17 C16 C21 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C21 C16 H16 119.3 . . ?
C16 C17 C23 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C23 C17 H17 119.3 . . ?
C19 C18 C23 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C23 C18 H18 120.3 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N2 C20 C19 122.1(3) . . ?
N2 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C22 C21 C15 116.3(2) . . ?
C22 C21 C16 118.5(2) . . ?
C15 C21 C16 125.2(2) . . ?
N1 C22 C21 123.3(2) . . ?
N1 C22 C24 116.5(2) . . ?
C21 C22 C24 120.2(2) . . ?
C18 C23 C24 116.9(2) . . ?
C18 C23 C17 124.6(2) . . ?
C24 C23 C17 118.4(2) . . ?
N2 C24 C23 123.4(2) . . ?
N2 C24 C22 116.5(2) . . ?
C23 C24 C22 120.1(2) . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_C3A_2_R
_database_code_depnum_ccdc_archive 'CCDC 2290903'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-11-24 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 N5 Ni O12 P2'
_chemical_formula_weight         951.46

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           95
_space_group_name_H-M_alt        'P 43 2 2'
_space_group_name_Hall           'P 4cw 2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-y, -x, -z+3/4'

_cell_length_a                   11.3016(11)
_cell_length_b                   11.3016(11)
_cell_length_c                   33.869(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4325.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            palegreen
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.593
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86218
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.550
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5419
_reflns_number_gt                4448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+4.8189P] 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_abs_structure_details 
;
 Flack x determined using 1629 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5419
_refine_ls_number_parameters     297
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 1.13692(6) 0.500000 0.01138(16) Uani 1 2 d S T P . .
C1 C 0.4483(4) 0.8891(3) 0.47093(13) 0.0212(9) Uani 1 1 d . . . . .
H1 H 0.410554 0.931400 0.450222 0.025 Uiso 1 1 calc R U . . .
P1 P 0.26545(11) 1.13265(13) 0.35720(4) 0.0315(3) Uani 1 1 d . . . . .
N1 N 0.500000 0.9505(4) 0.500000 0.0134(9) Uani 1 2 d S T P . .
O1 O 0.5025(3) 1.1374(2) 0.43849(7) 0.0168(5) Uani 1 1 d D . . . .
H1A H 0.433329 1.128960 0.429897 0.025 Uiso 1 1 calc DR U . . .
H1B H 0.5454(19) 1.158(4) 0.4195(7) 0.025 Uiso 1 1 d D U . . .
N2 N 0.500000 0.3248(4) 0.500000 0.0136(9) Uani 1 2 d S T P . .
O2 O 0.7001(4) 1.1912(3) 0.39412(12) 0.0447(10) Uani 1 1 d . . . . .
C2 C 0.4476(4) 0.7668(4) 0.46973(13) 0.0229(9) Uani 1 1 d . . . . .
H2 H 0.411323 0.726696 0.448260 0.027 Uiso 1 1 calc R U . . .
O4 O 0.3308(3) 1.0729(3) 0.39034(10) 0.0308(8) Uani 1 1 d . . . . .
N4 N 0.6868(3) 1.1336(3) 0.50093(10) 0.0131(6) Uani 1 1 d . . . . .
C4 C 0.500000 0.5721(5) 0.500000 0.0154(10) Uani 1 2 d S T P . .
N3 N 0.7144(4) 1.2856(4) 0.375000 0.0291(12) Uani 1 2 d S T P . .
O3 O 0.6371(3) 1.3629(3) 0.375000 0.0415(13) Uani 1 2 d S T P . .
C3 C 0.500000 0.7031(5) 0.500000 0.0157(11) Uani 1 2 d S T P . .
C5 C 0.5504(4) 0.5089(4) 0.46946(13) 0.0234(9) Uani 1 1 d . . . . .
H5 H 0.585550 0.549130 0.447790 0.028 Uiso 1 1 calc R U . . .
O5 O 0.1453(4) 1.0769(4) 0.34481(12) 0.0508(11) Uani 1 1 d . . . . .
C7 C 0.7470(4) 1.0659(4) 0.47551(14) 0.0262(10) Uani 1 1 d . . . . .
H7 H 0.703532 1.018016 0.457593 0.031 Uiso 1 1 calc R U . . .
O7 O -0.0700(5) 1.0700(5) 0.375000 0.095(3) Uani 1 2 d S T P . .
C6 C 0.5495(4) 0.3864(3) 0.47067(13) 0.0214(9) Uani 1 1 d . . . . .
H6 H 0.585707 0.344178 0.449647 0.026 Uiso 1 1 calc R U . . .
O6 O 0.1872(5) 0.8612(4) 0.41676(17) 0.0722(15) Uani 1 1 d . . . . .
C9 C 0.9343(3) 1.1276(3) 0.50055(12) 0.0152(7) Uani 1 1 d . . . . .
C8 C 0.8690(4) 1.0622(5) 0.47396(14) 0.0304(11) Uani 1 1 d . . . . .
H8 H 0.907731 1.014831 0.454710 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8723(4) 1.1933(4) 0.52822(13) 0.0241(9) Uani 1 1 d . . . . .
H10 H 0.913549 1.236420 0.547971 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7497(3) 1.1957(4) 0.52688(13) 0.0221(9) Uani 1 1 d . . . . .
H11 H 0.708707 1.243888 0.545342 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3565(5) 1.1395(5) 0.31357(14) 0.0306(10) Uani 1 1 d . . . . .
C13 C 0.4791(4) 1.1388(5) 0.31631(14) 0.0335(11) Uani 1 1 d . . . . .
H13 H 0.515729 1.132694 0.341477 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5482(5) 1.1470(5) 0.28291(16) 0.0371(12) Uani 1 1 d . . . . .
H14 H 0.632052 1.146642 0.285028 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4945(5) 1.1557(4) 0.24609(15) 0.0380(11) Uani 1 1 d . . . . .
H15 H 0.541997 1.160415 0.222997 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3738(6) 1.1575(5) 0.24284(15) 0.0392(12) Uani 1 1 d . . . . .
H16 H 0.338075 1.164097 0.217546 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3033(5) 1.1499(5) 0.27634(15) 0.0380(12) Uani 1 1 d . . . . .
H17 H 0.219521 1.151662 0.274034 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2401(4) 1.2857(5) 0.37023(14) 0.0319(11) Uani 1 1 d . . . . .
C19 C 0.3363(5) 1.3522(5) 0.38261(15) 0.0343(12) Uani 1 1 d . . . . .
H19 H 0.412239 1.316441 0.384081 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3230(6) 1.4698(5) 0.39284(18) 0.0468(15) Uani 1 1 d . . . . .
H20 H 0.388716 1.514568 0.401999 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2108(8) 1.5220(6) 0.38945(18) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.200275 1.603293 0.395716 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1173(6) 1.4560(6) 0.37718(18) 0.0548(18) Uani 1 1 d . . . . .
H22 H 0.041460 1.491690 0.375203 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1302(6) 1.3383(6) 0.36756(16) 0.0467(15) Uani 1 1 d . . . . .
H23 H 0.063758 1.293502 0.359109 0.056 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
Ni1 O1 2.083(2) 5_656 ?
Ni1 O1 2.083(2) . ?
Ni1 N1 2.107(4) . ?
Ni1 N4 2.112(3) 5_656 ?
Ni1 N4 2.112(3) . ?
Ni1 N2 2.123(4) 1_565 ?
C1 N1 1.338(5) . ?
C1 C2 1.383(6) . ?
C1 H1 0.9500 . ?
P1 O4 1.504(3) . ?
P1 O5 1.554(4) . ?
P1 C12 1.802(5) . ?
P1 C18 1.808(6) . ?
O1 H1A 0.8400 . ?
O1 H1B 0.838(13) . ?
N2 C6 1.335(5) . ?
N2 C6 1.336(5) 5_656 ?
O2 N3 1.258(5) . ?
C2 C3 1.386(5) . ?
C2 H2 0.9500 . ?
N4 C11 1.330(5) . ?
N4 C7 1.337(5) . ?
C4 C5 1.380(5) . ?
C4 C5 1.380(5) 5_656 ?
C4 C3 1.480(7) . ?
N3 O3 1.236(8) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.381(6) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C9 C8 1.379(6) . ?
C9 C10 1.386(6) . ?
C9 C9 1.485(7) 5_756 ?
C8 H8 0.9500 . ?
C10 C11 1.387(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.389(7) . ?
C12 C17 1.402(7) . ?
C13 C14 1.378(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.380(7) . ?
C18 C19 1.386(7) . ?
C19 C20 1.382(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.359(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

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 Ni1 O1 179.71(16) 5_656 . ?
O1 Ni1 N1 90.14(8) 5_656 . ?
O1 Ni1 N1 90.15(8) . . ?
O1 Ni1 N4 90.07(12) 5_656 5_656 ?
O1 Ni1 N4 89.94(12) . 5_656 ?
N1 Ni1 N4 88.97(9) . 5_656 ?
O1 Ni1 N4 89.93(12) 5_656 . ?
O1 Ni1 N4 90.07(12) . . ?
N1 Ni1 N4 88.97(9) . . ?
N4 Ni1 N4 177.93(17) 5_656 . ?
O1 Ni1 N2 89.86(8) 5_656 1_565 ?
O1 Ni1 N2 89.85(8) . 1_565 ?
N1 Ni1 N2 180.0 . 1_565 ?
N4 Ni1 N2 91.03(9) 5_656 1_565 ?
N4 Ni1 N2 91.03(9) . 1_565 ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
O4 P1 O5 116.6(2) . . ?
O4 P1 C12 110.6(2) . . ?
O5 P1 C12 107.1(2) . . ?
O4 P1 C18 109.0(2) . . ?
O5 P1 C18 108.4(3) . . ?
C12 P1 C18 104.4(2) . . ?
C1 N1 C1 117.6(5) . 5_656 ?
C1 N1 Ni1 121.2(2) . . ?
C1 N1 Ni1 121.2(2) 5_656 . ?
Ni1 O1 H1A 109.5 . . ?
Ni1 O1 H1B 141(2) . . ?
H1A O1 H1B 107.7 . . ?
C6 N2 C6 117.2(5) . 5_656 ?
C6 N2 Ni1 121.4(2) . 1_545 ?
C6 N2 Ni1 121.4(2) 5_656 1_545 ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C11 N4 C7 117.1(3) . . ?
C11 N4 Ni1 122.3(3) . . ?
C7 N4 Ni1 120.6(3) . . ?
C5 C4 C5 117.7(5) . 5_656 ?
C5 C4 C3 121.1(3) . . ?
C5 C4 C3 121.1(3) 5_656 . ?
O3 N3 O2 120.5(3) . 8_775 ?
O3 N3 O2 120.5(3) . . ?
O2 N3 O2 118.9(6) 8_775 . ?
C2 C3 C2 117.3(5) . 5_656 ?
C2 C3 C4 121.3(3) . . ?
C2 C3 C4 121.3(3) 5_656 . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N4 C7 C8 123.4(4) . . ?
N4 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
N2 C6 C5 123.1(4) . . ?
N2 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C8 C9 C10 117.3(4) . . ?
C8 C9 C9 121.2(4) . 5_756 ?
C10 C9 C9 121.5(4) . 5_756 ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N4 C11 C10 123.0(4) . . ?
N4 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C17 119.2(5) . . ?
C13 C12 P1 121.0(4) . . ?
C17 C12 P1 119.8(4) . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.6(5) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C23 C18 C19 119.5(5) . . ?
C23 C18 P1 122.6(5) . . ?
C19 C18 P1 117.9(4) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 118.8(6) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.4(6) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 119.7(6) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2290896'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 Co2 N6 O10 P2'
_chemical_formula_weight         1036.63

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'
Co Co 0.3494 0.9721 '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'

_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                   12.5496(15)
_cell_length_b                   12.9240(17)
_cell_length_c                   14.449(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.083(4)
_cell_angle_gamma                90
_cell_volume                     2273.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8035
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.38

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36889
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         28.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5718
_reflns_number_gt                4370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+0.5641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5718
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.63421(2) 0.43879(2) 0.41689(2) 0.01367(10) Uani 1 1 d . . . . .
P1 P 0.53907(5) 0.35500(4) 0.58804(4) 0.01434(14) Uani 1 1 d . . . . .
N1 N 0.59967(16) 0.44295(14) 0.23301(14) 0.0168(4) Uani 1 1 d . . . . .
O1 O 0.47834(13) 0.44869(11) 0.60630(12) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.46158(18) 0.24255(17) 0.60549(16) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.77037(16) 0.33758(14) 0.43168(14) 0.0176(4) Uani 1 1 d . . . . .
O2 O 0.56194(13) 0.34203(12) 0.49139(12) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.37073(19) 0.25260(18) 0.64422(18) 0.0217(5) Uani 1 1 d . . . . .
H2 H 0.352062 0.318440 0.664930 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3076(2) 0.1670(2) 0.65260(19) 0.0262(6) Uani 1 1 d . . . . .
H3 H 0.244745 0.174683 0.677653 0.031 Uiso 1 1 calc R U . . .
O3 O 0.55571(14) 0.37858(12) 0.27815(12) 0.0215(4) Uani 1 1 d . . . . .
N3 N 0.75447(15) 0.51230(14) 0.52541(13) 0.0161(4) Uani 1 1 d . . . . .
O4 O 0.57068(16) 0.44985(13) 0.14611(12) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.3350(2) 0.07097(19) 0.62506(19) 0.0244(5) Uani 1 1 d . . . . .
H4 H 0.291088 0.012532 0.630674 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4272(2) 0.05970(19) 0.58898(19) 0.0279(6) Uani 1 1 d . . . . .
H5 H 0.447387 -0.006854 0.571130 0.033 Uiso 1 1 calc R U . . .
O5 O 0.67516(13) 0.49972(12) 0.28260(11) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.4896(2) 0.14504(18) 0.57898(18) 0.0232(5) Uani 1 1 d . . . . .
H6 H 0.552241 0.136914 0.553723 0.028 Uiso 1 1 calc R U . . .
C7 C 0.66759(19) 0.34941(18) 0.67780(18) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.6862(2) 0.4115(2) 0.7577(2) 0.0314(6) Uani 1 1 d . . . . .
H8 H 0.632412 0.460474 0.765035 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7839(3) 0.4023(3) 0.8275(2) 0.0468(9) Uani 1 1 d . . . . .
H9 H 0.796323 0.444896 0.882737 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8624(2) 0.3324(3) 0.8175(3) 0.0463(9) Uani 1 1 d . . . . .
H10 H 0.928595 0.326540 0.865879 0.056 Uiso 1 1 calc R U . . .
C11 C 0.8458(2) 0.2708(2) 0.7377(2) 0.0376(7) Uani 1 1 d . . . . .
H11 H 0.900519 0.222794 0.730488 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7481(2) 0.2794(2) 0.66753(19) 0.0265(6) Uani 1 1 d . . . . .
H12 H 0.736413 0.237154 0.612177 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7458(2) 0.59884(19) 0.57119(17) 0.0215(5) Uani 1 1 d . . . . .
H13 H 0.677028 0.633621 0.557598 0.026 Uiso 1 1 calc R U . . .
C14 C 0.8339(2) 0.64169(19) 0.63919(18) 0.0246(5) Uani 1 1 d . . . . .
H14 H 0.824936 0.705099 0.669670 0.030 Uiso 1 1 calc R U . . .
C15 C 0.9329(2) 0.59169(19) 0.66134(18) 0.0241(5) Uani 1 1 d . . . . .
H15 H 0.993149 0.620338 0.707067 0.029 Uiso 1 1 calc R U . . .
C16 C 0.94493(19) 0.49819(19) 0.61635(17) 0.0205(5) Uani 1 1 d . . . . .
C17 C 0.85325(18) 0.46235(17) 0.54783(16) 0.0162(4) Uani 1 1 d . . . . .
C18 C 0.86055(19) 0.36776(17) 0.49849(16) 0.0165(5) Uani 1 1 d . . . . .
C19 C 0.9584(2) 0.31017(19) 0.52109(18) 0.0219(5) Uani 1 1 d . . . . .
C20 C 1.0506(2) 0.3495(2) 0.59090(19) 0.0274(6) Uani 1 1 d . . . . .
H20 H 1.117220 0.311199 0.605974 0.033 Uiso 1 1 calc R U . . .
C21 C 1.0445(2) 0.4396(2) 0.63543(19) 0.0256(6) Uani 1 1 d . . . . .
H21 H 1.107411 0.464939 0.680387 0.031 Uiso 1 1 calc R U . . .
C22 C 0.9594(2) 0.2167(2) 0.47216(19) 0.0277(6) Uani 1 1 d . . . . .
H22 H 1.023338 0.174579 0.485353 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8675(2) 0.18660(19) 0.4051(2) 0.0285(6) Uani 1 1 d . . . . .
H23 H 0.867274 0.123666 0.371096 0.034 Uiso 1 1 calc R U . . .
C24 C 0.7740(2) 0.24924(18) 0.38725(18) 0.0232(5) Uani 1 1 d . . . . .
H24 H 0.710479 0.227188 0.341131 0.028 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
Co1 O1 1.9980(15) 3_666 ?
Co1 O2 2.0052(16) . ?
Co1 N3 2.1183(19) . ?
Co1 N2 2.1210(19) . ?
Co1 O3 2.1526(17) . ?
Co1 O5 2.2659(17) . ?
P1 O1 1.4881(16) . ?
P1 O2 1.5019(17) . ?
P1 C1 1.800(2) . ?
P1 C7 1.808(2) . ?
N1 O4 1.223(3) . ?
N1 O3 1.264(2) . ?
N1 O5 1.272(2) . ?
C1 C6 1.387(3) . ?
C1 C2 1.393(3) . ?
N2 C24 1.316(3) . ?
N2 C18 1.354(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.372(4) . ?
N3 C13 1.317(3) . ?
N3 C17 1.365(3) . ?
C4 C5 1.387(4) . ?
C5 C6 1.380(3) . ?
C7 C8 1.379(4) . ?
C7 C12 1.391(3) . ?
C8 C9 1.390(4) . ?
C9 C10 1.370(5) . ?
C10 C11 1.375(5) . ?
C11 C12 1.392(4) . ?
C13 C14 1.403(3) . ?
C14 C15 1.367(4) . ?
C15 C16 1.398(3) . ?
C16 C17 1.401(3) . ?
C16 C21 1.429(3) . ?
C17 C18 1.429(3) . ?
C18 C19 1.405(3) . ?
C19 C22 1.401(3) . ?
C19 C20 1.430(4) . ?
C20 C21 1.342(4) . ?
C22 C23 1.370(4) . ?
C23 C24 1.396(3) . ?

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 Co1 O2 98.64(7) 3_666 . ?
O1 Co1 N3 98.34(7) 3_666 . ?
O2 Co1 N3 102.48(7) . . ?
O1 Co1 N2 170.10(7) 3_666 . ?
O2 Co1 N2 91.14(7) . . ?
N3 Co1 N2 77.92(7) . . ?
O1 Co1 O3 87.84(7) 3_666 . ?
O2 Co1 O3 96.32(6) . . ?
N3 Co1 O3 159.02(7) . . ?
N2 Co1 O3 92.62(7) . . ?
O1 Co1 O5 84.37(6) 3_666 . ?
O2 Co1 O5 154.55(6) . . ?
N3 Co1 O5 102.06(7) . . ?
N2 Co1 O5 87.45(7) . . ?
O3 Co1 O5 58.39(6) . . ?
O1 P1 O2 118.53(10) . . ?
O1 P1 C1 108.33(10) . . ?
O2 P1 C1 105.79(10) . . ?
O1 P1 C7 108.14(11) . . ?
O2 P1 C7 108.88(11) . . ?
C1 P1 C7 106.57(10) . . ?
O4 N1 O3 121.33(19) . . ?
O4 N1 O5 122.08(19) . . ?
O3 N1 O5 116.60(19) . . ?
P1 O1 Co1 159.10(11) . 3_666 ?
C6 C1 C2 118.9(2) . . ?
C6 C1 P1 120.87(18) . . ?
C2 C1 P1 120.25(17) . . ?
C24 N2 C18 118.4(2) . . ?
C24 N2 Co1 127.49(17) . . ?
C18 N2 Co1 114.03(15) . . ?
P1 O2 Co1 130.04(10) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 C2 120.6(2) . . ?
N1 O3 Co1 94.84(13) . . ?
C13 N3 C17 117.6(2) . . ?
C13 N3 Co1 128.41(16) . . ?
C17 N3 Co1 113.95(15) . . ?
C3 C4 C5 119.6(2) . . ?
C6 C5 C4 120.1(2) . . ?
N1 O5 Co1 89.37(12) . . ?
C5 C6 C1 120.6(2) . . ?
C8 C7 C12 119.2(2) . . ?
C8 C7 P1 121.1(2) . . ?
C12 C7 P1 119.6(2) . . ?
C7 C8 C9 119.9(3) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 C11 120.3(3) . . ?
C10 C11 C12 119.4(3) . . ?
C7 C12 C11 120.5(3) . . ?
N3 C13 C14 122.6(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C16 119.7(2) . . ?
C15 C16 C17 116.8(2) . . ?
C15 C16 C21 123.8(2) . . ?
C17 C16 C21 119.4(2) . . ?
N3 C17 C16 123.6(2) . . ?
N3 C17 C18 116.8(2) . . ?
C16 C17 C18 119.6(2) . . ?
N2 C18 C19 123.0(2) . . ?
N2 C18 C17 117.3(2) . . ?
C19 C18 C17 119.7(2) . . ?
C22 C19 C18 117.0(2) . . ?
C22 C19 C20 123.9(2) . . ?
C18 C19 C20 119.1(2) . . ?
C21 C20 C19 121.1(2) . . ?
C20 C21 C16 121.1(2) . . ?
C23 C22 C19 119.5(2) . . ?
C22 C23 C24 119.4(2) . . ?
N2 C24 C23 122.7(2) . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2290898'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H98 Co2 N6 O22 P4'
_chemical_formula_weight         1785.42

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5255(16)
_cell_length_b                   13.5524(15)
_cell_length_c                   14.8154(16)
_cell_angle_alpha                98.577(4)
_cell_angle_beta                 104.184(4)
_cell_angle_gamma                119.379(3)
_cell_volume                     2174.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.49

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             934
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.530
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32061
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         28.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10882
_reflns_number_gt                9575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+0.5944P] 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         10882
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.000000 0.500000 0.01226(7) Uani 1 2 d S . P . .
O1 O 0.09980(9) 0.07227(9) 0.41206(7) 0.0180(2) Uani 1 1 d . . . . .
H1A H 0.0568(18) 0.0744(17) 0.3652(15) 0.027 Uiso 1 1 d . U . . .
H1B H 0.1559(18) 0.0712(17) 0.4025(14) 0.027 Uiso 1 1 d . U . . .
N1 N 0.66335(10) 0.51730(10) 0.49942(8) 0.0134(2) Uani 1 1 d . . . . .
P1 P 0.30054(3) 0.10119(3) 0.28217(2) 0.01598(8) Uani 1 1 d . . . . .
C1 C 0.18412(12) -0.03385(12) 0.18216(10) 0.0162(3) Uani 1 1 d . . . . .
O2 O 0.11302(9) -0.05888(9) 0.55879(7) 0.0181(2) Uani 1 1 d . . . . .
H2B H 0.1904(19) -0.0146(18) 0.5692(14) 0.027 Uiso 1 1 d . U . . .
H2A H 0.1134(17) -0.0732(17) 0.6116(15) 0.027 Uiso 1 1 d . U . . .
Co2 Co 0.500000 0.500000 0.500000 0.01022(6) Uani 1 2 d S . P . .
N2 N 0.11999(10) 0.16725(10) 0.61930(8) 0.0147(2) Uani 1 1 d . . . . .
P2 P 0.66355(3) 0.38111(3) 0.74432(2) 0.01530(8) Uani 1 1 d . . . . .
C2 C 0.14575(13) -0.14686(13) 0.19028(10) 0.0190(3) Uani 1 1 d . . . . .
H2 H 0.174536 -0.155196 0.252098 0.023 Uiso 1 1 calc R U . . .
C3 C 0.06505(14) -0.24787(13) 0.10764(11) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.038809 -0.325094 0.113082 0.028 Uiso 1 1 calc R U . . .
N3 N 0.76285(12) 0.87782(11) 1.12333(9) 0.0238(3) Uani 1 1 d . . . . .
O3 O 0.42979(9) 0.43577(9) 0.34641(7) 0.01438(19) Uani 1 1 d . . . . .
H3A H 0.3903(17) 0.4615(16) 0.3149(13) 0.022 Uiso 1 1 d . U . . .
H3B H 0.3907(17) 0.3630(18) 0.3193(13) 0.022 Uiso 1 1 d . U . . .
C4 C 0.02317(14) -0.23550(14) 0.01763(11) 0.0251(3) Uani 1 1 d . . . . .
H4 H -0.031320 -0.304388 -0.038713 0.030 Uiso 1 1 calc R U . . .
O4 O 0.43402(9) 0.32563(9) 0.51089(7) 0.01507(19) Uani 1 1 d . . . . .
H4A H 0.4682(17) 0.3162(16) 0.5619(14) 0.023 Uiso 1 1 d . U . . .
H4B H 0.3962(17) 0.2576(18) 0.4711(14) 0.023 Uiso 1 1 d . U . . .
C5 C 0.06028(15) -0.12321(15) 0.00923(11) 0.0284(4) Uani 1 1 d . . . . .
H5 H 0.030978 -0.115191 -0.052617 0.034 Uiso 1 1 calc R U . . .
O5 O 0.53194(9) 0.29715(9) 0.67632(7) 0.0225(2) Uani 1 1 d . . . . .
C6 C 0.14027(14) -0.02266(14) 0.09132(10) 0.0243(3) Uani 1 1 d . . . . .
H6 H 0.165359 0.054286 0.085659 0.029 Uiso 1 1 calc R U . . .
O6 O 0.71388(9) 0.51279(9) 0.77312(7) 0.0203(2) Uani 1 1 d . . . . .
C7 C 0.44002(13) 0.12614(12) 0.27074(10) 0.0172(3) Uani 1 1 d . . . . .
O7 O 0.28970(10) 0.20172(9) 0.26215(8) 0.0233(2) Uani 1 1 d . . . . .
C8 C 0.50468(14) 0.08406(13) 0.32027(10) 0.0209(3) Uani 1 1 d . . . . .
H8 H 0.478900 0.045030 0.366017 0.025 Uiso 1 1 calc R U . . .
O8 O 0.29632(10) 0.08269(10) 0.37982(7) 0.0220(2) Uani 1 1 d . . . . .
C9 C 0.60656(14) 0.09874(14) 0.30330(11) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.650307 0.069662 0.337416 0.030 Uiso 1 1 calc R U . . .
O9 O 0.34670(10) 0.06519(10) 0.56741(8) 0.0225(2) Uani 1 1 d . . . . .
H9A H 0.3384(19) 0.0661(19) 0.5111(17) 0.034 Uiso 1 1 d . U . . .
H9B H 0.407(2) 0.134(2) 0.6055(16) 0.034 Uiso 1 1 d . U . . .
C10 C 0.64492(16) 0.15547(16) 0.23697(13) 0.0308(4) Uani 1 1 d . . . . .
H10 H 0.714375 0.164659 0.225025 0.037 Uiso 1 1 calc R U . . .
O10 O 0.11373(10) 0.25114(11) 0.21393(8) 0.0242(2) Uani 1 1 d . . . . .
H10A H 0.164(2) 0.2275(19) 0.2207(15) 0.036 Uiso 1 1 d . U . . .
H10B H 0.152(2) 0.318(2) 0.2136(15) 0.036 Uiso 1 1 d . U . . .
C11 C 0.58169(18) 0.19897(19) 0.18787(14) 0.0384(4) Uani 1 1 d . . . . .
H11 H 0.608183 0.238640 0.142650 0.046 Uiso 1 1 calc R U . . .
O11 O -0.05904(11) 0.08870(10) 0.27268(8) 0.0240(2) Uani 1 1 d . . . . .
H11B H -0.009(2) 0.142(2) 0.2513(15) 0.036 Uiso 1 1 d . U . . .
H11A H -0.112(2) 0.029(2) 0.2269(16) 0.036 Uiso 1 1 d . U . . .
C12 C 0.48049(16) 0.18451(16) 0.20484(12) 0.0294(4) Uani 1 1 d . . . . .
H12 H 0.437648 0.214669 0.171225 0.035 Uiso 1 1 calc R U . . .
C13 C 0.75541(14) 0.35144(14) 0.68991(10) 0.0196(3) Uani 1 1 d . . . . .
C14 C 0.70138(17) 0.24657(15) 0.61302(11) 0.0273(3) Uani 1 1 d . . . . .
H14 H 0.615097 0.192946 0.586311 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7728(2) 0.22009(17) 0.57529(13) 0.0348(4) Uani 1 1 d . . . . .
H15 H 0.735398 0.148977 0.522287 0.042 Uiso 1 1 calc R U . . .
C16 C 0.89790(19) 0.29672(19) 0.61456(13) 0.0361(4) Uani 1 1 d . . . . .
H16 H 0.946784 0.277752 0.589311 0.043 Uiso 1 1 calc R U . . .
C17 C 0.95261(17) 0.40113(19) 0.69059(13) 0.0342(4) Uani 1 1 d . . . . .
H17 H 1.038998 0.453911 0.717188 0.041 Uiso 1 1 calc R U . . .
C19 C 0.68682(12) 0.33849(13) 0.85391(10) 0.0163(3) Uani 1 1 d . . . . .
C18 C 0.88234(14) 0.42926(16) 0.72818(11) 0.0254(3) Uani 1 1 d . . . . .
H18 H 0.920413 0.501558 0.780078 0.031 Uiso 1 1 calc R U . . .
C20 C 0.63157(15) 0.21770(14) 0.84634(12) 0.0238(3) Uani 1 1 d . . . . .
H20 H 0.574576 0.158510 0.784645 0.029 Uiso 1 1 calc R U . . .
C21 C 0.65865(18) 0.18290(17) 0.92752(14) 0.0326(4) Uani 1 1 d . . . . .
H21 H 0.620218 0.100521 0.921447 0.039 Uiso 1 1 calc R U . . .
C22 C 0.74166(17) 0.26865(19) 1.01701(13) 0.0347(4) Uani 1 1 d . . . . .
H22 H 0.761758 0.245257 1.072479 0.042 Uiso 1 1 calc R U . . .
C23 C 0.79602(15) 0.38902(18) 1.02643(12) 0.0318(4) Uani 1 1 d . . . . .
H23 H 0.852130 0.447676 1.088560 0.038 Uiso 1 1 calc R U . . .
C24 C 0.76860(13) 0.42415(15) 0.94511(11) 0.0236(3) Uani 1 1 d . . . . .
H24 H 0.805761 0.506626 0.951918 0.028 Uiso 1 1 calc R U . . .
C25 C 0.23530(13) 0.24143(13) 0.62566(10) 0.0213(3) Uani 1 1 d . . . . .
H25 H 0.259449 0.219621 0.575159 0.026 Uiso 1 1 calc R U . . .
C26 C 0.32032(13) 0.34708(13) 0.70104(11) 0.0219(3) Uani 1 1 d . . . . .
H26 H 0.400147 0.396296 0.701194 0.026 Uiso 1 1 calc R U . . .
C27 C 0.28886(12) 0.38141(12) 0.77690(10) 0.0157(3) Uani 1 1 d . . . . .
C28 C 0.16878(12) 0.30646(13) 0.76948(10) 0.0178(3) Uani 1 1 d . . . . .
H28 H 0.141853 0.327169 0.818253 0.021 Uiso 1 1 calc R U . . .
C29 C 0.08861(12) 0.20177(12) 0.69105(10) 0.0170(3) Uani 1 1 d . . . . .
H29 H 0.007419 0.152029 0.687984 0.020 Uiso 1 1 calc R U . . .
C30 C 0.37572(13) 0.49031(12) 0.86167(10) 0.0177(3) Uani 1 1 d . . . . .
H30 H 0.343942 0.515496 0.903784 0.021 Uiso 1 1 calc R U . . .
C31 C 0.49588(12) 0.55625(12) 0.88367(10) 0.0179(3) Uani 1 1 d . . . . .
H31 H 0.526651 0.530272 0.841028 0.021 Uiso 1 1 calc R U . . .
C32 C 0.58511(12) 0.66522(12) 0.96759(10) 0.0166(3) Uani 1 1 d . . . . .
C33 C 0.55354(13) 0.71688(14) 1.03435(11) 0.0234(3) Uani 1 1 d . . . . .
H33 H 0.470638 0.680628 1.028112 0.028 Uiso 1 1 calc R U . . .
C34 C 0.64454(14) 0.82176(14) 1.10993(12) 0.0268(3) Uani 1 1 d . . . . .
H34 H 0.621402 0.855700 1.154764 0.032 Uiso 1 1 calc R U . . .
C35 C 0.79282(13) 0.82734(14) 1.06038(11) 0.0233(3) Uani 1 1 d . . . . .
H35 H 0.876679 0.864987 1.069368 0.028 Uiso 1 1 calc R U . . .
C36 C 0.70846(13) 0.72277(14) 0.98232(10) 0.0205(3) Uani 1 1 d . . . . .
H36 H 0.734788 0.690731 0.939274 0.025 Uiso 1 1 calc R U . . .
C37 C 0.87943(12) 0.53298(12) 0.50922(10) 0.0146(3) Uani 1 1 d . . . . .
C38 C 0.66185(12) 0.42573(13) 0.44914(11) 0.0214(3) Uani 1 1 d . . . . .
H38 H 0.585002 0.354486 0.409868 0.026 Uiso 1 1 calc R U . . .
C39 C 0.76566(13) 0.42942(13) 0.45138(12) 0.0220(3) Uani 1 1 d . . . . .
H39 H 0.760162 0.362298 0.414028 0.026 Uiso 1 1 calc R U . . .
C40 C 0.88066(12) 0.62874(12) 0.55870(10) 0.0176(3) Uani 1 1 d . . . . .
H40 H 0.956188 0.701880 0.596960 0.021 Uiso 1 1 calc R U . . .
C41 C 0.77195(12) 0.61808(12) 0.55252(10) 0.0156(3) Uani 1 1 d . . . . .
H41 H 0.774556 0.684715 0.587224 0.019 Uiso 1 1 calc R U . . .
C42 C 0.99474(12) 0.54327(12) 0.52027(10) 0.0166(3) Uani 1 1 d . . . . .
H42 H 1.067941 0.617936 0.559662 0.020 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
Co1 O1 2.1032(10) 2_556 ?
Co1 O1 2.1033(10) . ?
Co1 O2 2.1175(11) 2_556 ?
Co1 O2 2.1175(11) . ?
Co1 N2 2.1646(11) 2_556 ?
Co1 N2 2.1646(11) . ?
N1 C41 1.3367(16) . ?
N1 C38 1.3370(18) . ?
N1 Co2 2.1067(11) . ?
P1 O7 1.5036(11) . ?
P1 O8 1.5145(11) . ?
P1 C1 1.8013(14) . ?
P1 C7 1.8028(16) . ?
C1 C2 1.391(2) . ?
C1 C6 1.3943(19) . ?
Co2 O3 2.0921(10) . ?
Co2 O3 2.0921(10) 2_666 ?
Co2 O4 2.1265(10) . ?
Co2 O4 2.1265(10) 2_666 ?
N2 C29 1.3404(18) . ?
N2 C25 1.3465(18) . ?
P2 O6 1.5062(11) . ?
P2 O5 1.5068(10) . ?
P2 C13 1.7999(16) . ?
P2 C19 1.8102(14) . ?
C2 C3 1.394(2) . ?
C3 C4 1.385(2) . ?
N3 C35 1.330(2) . ?
N3 C34 1.336(2) . ?
C4 C5 1.386(2) . ?
C5 C6 1.386(2) . ?
C7 C8 1.389(2) . ?
C7 C12 1.395(2) . ?
C8 C9 1.385(2) . ?
C9 C10 1.382(2) . ?
C10 C11 1.388(3) . ?
C11 C12 1.377(3) . ?
C13 C14 1.393(2) . ?
C13 C18 1.396(2) . ?
C14 C15 1.385(3) . ?
C15 C16 1.376(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.382(2) . ?
C19 C24 1.392(2) . ?
C19 C20 1.398(2) . ?
C20 C21 1.388(2) . ?
C21 C22 1.378(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.393(2) . ?
C25 C26 1.3776(19) . ?
C26 C27 1.390(2) . ?
C27 C28 1.3936(19) . ?
C27 C30 1.4691(18) . ?
C28 C29 1.3857(19) . ?
C30 C31 1.332(2) . ?
C31 C32 1.4668(18) . ?
C32 C36 1.391(2) . ?
C32 C33 1.394(2) . ?
C33 C34 1.387(2) . ?
C35 C36 1.388(2) . ?
C37 C40 1.382(2) . ?
C37 C39 1.3957(19) . ?
C37 C42 1.4606(18) . ?
C38 C39 1.372(2) . ?
C40 C41 1.3831(19) . ?
C42 C42 1.324(3) 2_766 ?

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 Co1 O1 180.00(3) 2_556 . ?
O1 Co1 O2 91.82(4) 2_556 2_556 ?
O1 Co1 O2 88.18(4) . 2_556 ?
O1 Co1 O2 88.18(4) 2_556 . ?
O1 Co1 O2 91.82(4) . . ?
O2 Co1 O2 180.0 2_556 . ?
O1 Co1 N2 90.72(4) 2_556 2_556 ?
O1 Co1 N2 89.28(4) . 2_556 ?
O2 Co1 N2 89.31(4) 2_556 2_556 ?
O2 Co1 N2 90.69(4) . 2_556 ?
O1 Co1 N2 89.28(4) 2_556 . ?
O1 Co1 N2 90.72(4) . . ?
O2 Co1 N2 90.69(4) 2_556 . ?
O2 Co1 N2 89.31(4) . . ?
N2 Co1 N2 180.0 2_556 . ?
C41 N1 C38 117.80(12) . . ?
C41 N1 Co2 121.25(9) . . ?
C38 N1 Co2 120.88(9) . . ?
O7 P1 O8 116.03(7) . . ?
O7 P1 C1 108.29(6) . . ?
O8 P1 C1 110.67(6) . . ?
O7 P1 C7 107.65(7) . . ?
O8 P1 C7 110.28(6) . . ?
C1 P1 C7 103.09(7) . . ?
C2 C1 C6 119.57(12) . . ?
C2 C1 P1 122.47(10) . . ?
C6 C1 P1 117.68(11) . . ?
O3 Co2 O3 180.00(2) . 2_666 ?
O3 Co2 N1 91.02(4) . 2_666 ?
O3 Co2 N1 88.98(4) 2_666 2_666 ?
O3 Co2 N1 88.98(4) . . ?
O3 Co2 N1 91.02(4) 2_666 . ?
N1 Co2 N1 180.00(6) 2_666 . ?
O3 Co2 O4 92.39(4) . . ?
O3 Co2 O4 87.60(4) 2_666 . ?
N1 Co2 O4 90.50(4) 2_666 . ?
N1 Co2 O4 89.50(4) . . ?
O3 Co2 O4 87.61(4) . 2_666 ?
O3 Co2 O4 92.39(4) 2_666 2_666 ?
N1 Co2 O4 89.50(4) 2_666 2_666 ?
N1 Co2 O4 90.50(4) . 2_666 ?
O4 Co2 O4 180.0 . 2_666 ?
C29 N2 C25 116.40(12) . . ?
C29 N2 Co1 124.14(9) . . ?
C25 N2 Co1 119.43(9) . . ?
O6 P2 O5 117.25(6) . . ?
O6 P2 C13 109.94(7) . . ?
O5 P2 C13 108.08(7) . . ?
O6 P2 C19 109.40(6) . . ?
O5 P2 C19 109.10(6) . . ?
C13 P2 C19 101.97(6) . . ?
C1 C2 C3 119.96(13) . . ?
C4 C3 C2 119.91(14) . . ?
C35 N3 C34 116.83(13) . . ?
C3 C4 C5 120.39(13) . . ?
C6 C5 C4 119.81(14) . . ?
C5 C6 C1 120.34(14) . . ?
C8 C7 C12 118.83(14) . . ?
C8 C7 P1 122.94(11) . . ?
C12 C7 P1 118.13(12) . . ?
C9 C8 C7 120.30(14) . . ?
C10 C9 C8 120.33(15) . . ?
C9 C10 C11 119.80(16) . . ?
C12 C11 C10 119.86(16) . . ?
C11 C12 C7 120.86(15) . . ?
C14 C13 C18 119.04(15) . . ?
C14 C13 P2 120.35(12) . . ?
C18 C13 P2 120.48(12) . . ?
C15 C14 C13 120.36(17) . . ?
C16 C15 C14 120.03(17) . . ?
C15 C16 C17 120.19(17) . . ?
C16 C17 C18 120.36(18) . . ?
C24 C19 C20 118.81(13) . . ?
C24 C19 P2 120.98(11) . . ?
C20 C19 P2 119.91(11) . . ?
C17 C18 C13 120.01(17) . . ?
C21 C20 C19 121.05(15) . . ?
C22 C21 C20 119.56(16) . . ?
C21 C22 C23 120.28(15) . . ?
C22 C23 C24 120.24(16) . . ?
C19 C24 C23 120.04(16) . . ?
N2 C25 C26 123.90(13) . . ?
C25 C26 C27 119.76(13) . . ?
C26 C27 C28 116.58(12) . . ?
C26 C27 C30 122.95(13) . . ?
C28 C27 C30 120.47(13) . . ?
C29 C28 C27 120.10(13) . . ?
N2 C29 C28 123.22(13) . . ?
C31 C30 C27 124.65(14) . . ?
C30 C31 C32 126.08(14) . . ?
C36 C32 C33 116.97(13) . . ?
C36 C32 C31 119.38(13) . . ?
C33 C32 C31 123.64(13) . . ?
C34 C33 C32 119.25(14) . . ?
N3 C34 C33 123.75(15) . . ?
N3 C35 C36 123.68(14) . . ?
C35 C36 C32 119.51(15) . . ?
C40 C37 C39 117.30(13) . . ?
C40 C37 C42 119.52(12) . . ?
C39 C37 C42 123.18(13) . . ?
N1 C38 C39 123.34(13) . . ?
C38 C39 C37 119.19(13) . . ?
C37 C40 C41 120.01(12) . . ?
N1 C41 C40 122.30(13) . . ?
C42 C42 C37 125.14(16) 2_766 . ?

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_a_11_
_database_code_depnum_ccdc_archive 'CCDC 2290899'
loop_
_audit_author_name
_audit_author_address
'Archana Pattnaik'
;IIT BHUBANESWAR
India
;
_audit_update_record             
;
2025-09-09 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 Cd N2 O6 P3'
_chemical_formula_weight         920.09

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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.865(2)
_cell_length_b                   11.7446(8)
_cell_length_c                   32.081(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.258(4)
_cell_angle_gamma                90
_cell_volume                     8477.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             3752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43929
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10488
_reflns_number_gt                8361
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+16.2938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10488
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.29298(2) 0.80843(2) 0.42886(2) 0.02211(8) Uani 1 1 d . . . . .
P1 P 0.23969(4) 0.88401(8) 0.31802(3) 0.0346(2) Uani 1 1 d . . . . .
O1 O 0.24595(12) 0.8312(2) 0.36074(8) 0.0416(6) Uani 1 1 d . . . . .
N1 N 0.27491(12) 0.6118(2) 0.41715(9) 0.0295(6) Uani 1 1 d . . . . .
C1 C 0.19383(16) 0.7908(3) 0.28076(12) 0.0404(8) Uani 1 1 d . . . . .
P2 P 0.41984(4) 0.80900(7) 0.37351(3) 0.02921(18) Uani 1 1 d . . . . .
O2 O 0.29691(11) 0.9038(2) 0.30029(9) 0.0489(7) Uani 1 1 d . . . . .
N2 N 0.29933(12) 0.0103(2) 0.42818(9) 0.0316(6) Uani 1 1 d . . . . .
C2 C 0.1881(2) 0.6785(4) 0.29164(15) 0.0552(11) Uani 1 1 d . . . . .
H2 H 0.206476 0.652727 0.318156 0.066 Uiso 1 1 calc R U . . .
O3 O 0.37846(11) 0.7810(2) 0.40324(8) 0.0381(6) Uani 1 1 d . . . . .
P3 P 0.34973(3) 0.70566(6) 0.53095(3) 0.02379(16) Uani 1 1 d . . . . .
C3 C 0.1551(2) 0.6037(4) 0.26337(17) 0.0656(13) Uani 1 1 d . . . . .
H3 H 0.151307 0.527976 0.270954 0.079 Uiso 1 1 calc R U . . .
O4 O 0.39836(11) 0.8968(2) 0.33933(8) 0.0418(6) Uani 1 1 d . . . . .
C4 C 0.1283(2) 0.6412(5) 0.22435(18) 0.0744(16) Uani 1 1 d . . . . .
H4 H 0.106435 0.590842 0.205275 0.089 Uiso 1 1 calc R U . . .
O5 O 0.34548(10) 0.78865(17) 0.49475(7) 0.0312(5) Uani 1 1 d . . . . .
C5 C 0.1333(2) 0.7521(5) 0.21333(16) 0.0758(16) Uani 1 1 d . . . . .
H5 H 0.114968 0.777100 0.186682 0.091 Uiso 1 1 calc R U . . .
O6 O 0.29391(10) 0.67450(18) 0.54638(7) 0.0305(5) Uani 1 1 d . . . . .
C6 C 0.1655(2) 0.8281(4) 0.24139(14) 0.0607(12) Uani 1 1 d . . . . .
H6 H 0.168127 0.904071 0.233819 0.073 Uiso 1 1 calc R U . . .
C7 C 0.20217(16) 1.0190(3) 0.31677(11) 0.0383(8) Uani 1 1 d . . . . .
C8 C 0.2194(2) 1.1122(4) 0.29523(16) 0.0606(12) Uani 1 1 d . . . . .
H8 H 0.250520 1.104686 0.280323 0.073 Uiso 1 1 calc R U . . .
C9 C 0.1910(2) 1.2154(4) 0.29559(19) 0.0744(16) Uani 1 1 d . . . . .
H9 H 0.203384 1.276982 0.281141 0.089 Uiso 1 1 calc R U . . .
C10 C 0.1450(2) 1.2280(4) 0.31701(17) 0.0695(14) Uani 1 1 d . . . . .
H10 H 0.126391 1.298292 0.317673 0.083 Uiso 1 1 calc R U . . .
C13 C 0.48880(14) 0.8594(3) 0.40417(11) 0.0322(7) Uani 1 1 d . . . . .
C12 C 0.1549(2) 1.0323(4) 0.33761(15) 0.0604(12) Uani 1 1 d . . . . .
H12 H 0.142109 0.970778 0.351875 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1262(3) 1.1358(4) 0.33763(18) 0.0750(15) Uani 1 1 d . . . . .
H11 H 0.094092 1.143160 0.351614 0.090 Uiso 1 1 calc R U . . .
C14 C 0.53799(16) 0.8809(3) 0.38540(13) 0.0433(8) Uani 1 1 d . . . . .
H14 H 0.535900 0.868067 0.356558 0.052 Uiso 1 1 calc R U . . .
C15 C 0.59047(18) 0.9215(4) 0.40975(16) 0.0547(11) Uani 1 1 d . . . . .
H15 H 0.623446 0.935125 0.397177 0.066 Uiso 1 1 calc R U . . .
C16 C 0.59352(18) 0.9414(3) 0.45202(16) 0.0548(11) Uani 1 1 d . . . . .
H16 H 0.628370 0.969953 0.468008 0.066 Uiso 1 1 calc R U . . .
C17 C 0.54542(18) 0.9194(3) 0.47113(14) 0.0482(9) Uani 1 1 d . . . . .
H17 H 0.548068 0.932070 0.500021 0.058 Uiso 1 1 calc R U . . .
C19 C 0.43918(15) 0.6801(3) 0.34791(12) 0.0350(7) Uani 1 1 d . . . . .
C18 C 0.49291(16) 0.8784(3) 0.44737(12) 0.0391(8) Uani 1 1 d . . . . .
H18 H 0.460452 0.863674 0.460375 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4248(2) 0.6660(4) 0.30471(14) 0.0589(11) Uani 1 1 d . . . . .
H20 H 0.404388 0.722861 0.287909 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4409(3) 0.5658(5) 0.28624(18) 0.0835(17) Uani 1 1 d . . . . .
H21 H 0.431420 0.556168 0.257040 0.100 Uiso 1 1 calc R U . . .
C22 C 0.4706(2) 0.4820(4) 0.31093(19) 0.0757(16) Uani 1 1 d . . . . .
H22 H 0.481517 0.415751 0.298392 0.091 Uiso 1 1 calc R U . . .
C23 C 0.4843(2) 0.4946(4) 0.35360(17) 0.0648(13) Uani 1 1 d . . . . .
H23 H 0.503913 0.436701 0.370325 0.078 Uiso 1 1 calc R U . . .
C24 C 0.46899(19) 0.5945(3) 0.37211(14) 0.0481(9) Uani 1 1 d . . . . .
H24 H 0.479003 0.603572 0.401307 0.058 Uiso 1 1 calc R U . . .
C25 C 0.38375(13) 0.5746(2) 0.51683(10) 0.0276(6) Uani 1 1 d . . . . .
C26 C 0.40454(15) 0.5635(3) 0.47891(11) 0.0349(7) Uani 1 1 d . . . . .
H26 H 0.403175 0.625214 0.460596 0.042 Uiso 1 1 calc R U . . .
C27 C 0.42736(18) 0.4599(3) 0.46847(13) 0.0473(9) Uani 1 1 d . . . . .
H27 H 0.441175 0.452620 0.443036 0.057 Uiso 1 1 calc R U . . .
C28 C 0.42980(18) 0.3683(3) 0.49519(13) 0.0483(10) Uani 1 1 d . . . . .
H28 H 0.443997 0.298685 0.487408 0.058 Uiso 1 1 calc R U . . .
C29 C 0.41119(19) 0.3792(3) 0.53362(14) 0.0495(10) Uani 1 1 d . . . . .
H29 H 0.414132 0.317946 0.552224 0.059 Uiso 1 1 calc R U . . .
C30 C 0.38814(17) 0.4819(3) 0.54431(12) 0.0404(8) Uani 1 1 d . . . . .
H30 H 0.375431 0.489180 0.570156 0.048 Uiso 1 1 calc R U . . .
C31 C 0.40293(13) 0.7586(3) 0.57511(10) 0.0295(6) Uani 1 1 d . . . . .
C32 C 0.45942(16) 0.7917(3) 0.56901(15) 0.0461(9) Uani 1 1 d . . . . .
H32 H 0.469390 0.788169 0.542175 0.055 Uiso 1 1 calc R U . . .
C33 C 0.50067(18) 0.8300(4) 0.60327(19) 0.0628(14) Uani 1 1 d . . . . .
H33 H 0.538218 0.852787 0.599264 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4864(2) 0.8343(4) 0.64283(18) 0.0694(15) Uani 1 1 d . . . . .
H34 H 0.514420 0.859566 0.665554 0.083 Uiso 1 1 calc R U . . .
C35 C 0.4320(2) 0.8023(4) 0.64933(15) 0.0636(13) Uani 1 1 d . . . . .
H35 H 0.422806 0.805488 0.676415 0.076 Uiso 1 1 calc R U . . .
C36 C 0.38923(17) 0.7642(3) 0.61528(12) 0.0426(8) Uani 1 1 d . . . . .
H36 H 0.351693 0.742692 0.619754 0.051 Uiso 1 1 calc R U . . .
C37 C 0.29757(18) 0.5548(3) 0.38752(12) 0.0404(8) Uani 1 1 d . . . . .
H37 H 0.312252 0.596390 0.366962 0.048 Uiso 1 1 calc R U . . .
C38 C 0.30022(18) 0.4375(3) 0.38601(12) 0.0413(8) Uani 1 1 d . . . . .
H38 H 0.315845 0.401609 0.364598 0.050 Uiso 1 1 calc R U . . .
C39 C 0.27925(14) 0.3731(2) 0.41687(11) 0.0301(7) Uani 1 1 d . . . . .
C40 C 0.25460(15) 0.4326(2) 0.44666(11) 0.0335(7) Uani 1 1 d . . . . .
H40 H 0.239125 0.393492 0.467438 0.040 Uiso 1 1 calc R U . . .
C41 C 0.25292(14) 0.5502(2) 0.44557(11) 0.0316(7) Uani 1 1 d . . . . .
H41 H 0.235566 0.588171 0.465701 0.038 Uiso 1 1 calc R U . . .
C42 C 0.28551(14) 0.2474(2) 0.41957(11) 0.0307(7) Uani 1 1 d . . . . .
C43 C 0.24702(19) 0.1820(3) 0.43844(16) 0.0525(12) Uani 1 1 d . . . . .
H43 H 0.215486 0.216166 0.448410 0.063 Uiso 1 1 calc R U . . .
C44 C 0.25580(19) 0.0657(3) 0.44236(14) 0.0496(10) Uani 1 1 d . . . . .
H44 H 0.229916 0.023706 0.455640 0.060 Uiso 1 1 calc R U . . .
C45 C 0.33504(18) 0.0725(3) 0.40946(15) 0.0525(11) Uani 1 1 d . . . . .
H45 H 0.365336 0.035775 0.398871 0.063 Uiso 1 1 calc R U . . .
C46 C 0.3300(2) 0.1895(3) 0.40468(16) 0.0520(12) Uani 1 1 d . . . . .
H46 H 0.356722 0.229037 0.391370 0.062 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
Cd1 O5 2.249(2) . ?
Cd1 O1 2.273(2) . ?
Cd1 O3 2.274(2) . ?
Cd1 O6 2.276(2) 7_566 ?
Cd1 N1 2.365(2) . ?
Cd1 N2 2.376(3) 1_565 ?
P1 O1 1.488(3) . ?
P1 O2 1.535(3) . ?
P1 C7 1.800(4) . ?
P1 C1 1.811(4) . ?
N1 C41 1.330(4) . ?
N1 C37 1.340(4) . ?
C1 C2 1.376(6) . ?
C1 C6 1.384(6) . ?
P2 O3 1.495(2) . ?
P2 O4 1.522(2) . ?
P2 C13 1.803(3) . ?
P2 C19 1.814(3) . ?
N2 C45 1.317(4) . ?
N2 C44 1.335(4) . ?
C2 C3 1.386(6) . ?
C2 H2 0.9300 . ?
P3 O6 1.494(2) . ?
P3 O5 1.506(2) . ?
P3 C31 1.805(3) . ?
P3 C25 1.818(3) . ?
C3 C4 1.366(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.378(5) . ?
C7 C8 1.387(5) . ?
C8 C9 1.375(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(7) . ?
C10 H10 0.9300 . ?
C13 C14 1.390(5) . ?
C13 C18 1.391(5) . ?
C12 C11 1.380(6) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C14 C15 1.394(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C19 C24 1.375(5) . ?
C19 C20 1.376(6) . ?
C18 H18 0.9300 . ?
C20 C21 1.396(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.389(4) . ?
C25 C30 1.393(4) . ?
C26 C27 1.388(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.381(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.389(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.351(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.403(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.380(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.397(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.382(4) . ?
C39 C42 1.485(4) . ?
C40 C41 1.381(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C46 1.378(5) . ?
C42 C43 1.386(5) . ?
C43 C44 1.383(5) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9300 . ?
C46 H46 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
O5 Cd1 O1 176.02(9) . . ?
O5 Cd1 O3 88.62(9) . . ?
O1 Cd1 O3 87.65(9) . . ?
O5 Cd1 O6 91.96(8) . 7_566 ?
O1 Cd1 O6 91.84(9) . 7_566 ?
O3 Cd1 O6 176.78(8) . 7_566 ?
O5 Cd1 N1 95.59(9) . . ?
O1 Cd1 N1 85.57(9) . . ?
O3 Cd1 N1 86.63(9) . . ?
O6 Cd1 N1 90.16(8) 7_566 . ?
O5 Cd1 N2 95.08(9) . 1_565 ?
O1 Cd1 N2 83.85(9) . 1_565 ?
O3 Cd1 N2 94.61(9) . 1_565 ?
O6 Cd1 N2 88.50(8) 7_566 1_565 ?
N1 Cd1 N2 169.29(9) . 1_565 ?
O1 P1 O2 117.14(15) . . ?
O1 P1 C7 110.80(16) . . ?
O2 P1 C7 107.01(16) . . ?
O1 P1 C1 107.78(17) . . ?
O2 P1 C1 106.18(17) . . ?
C7 P1 C1 107.47(17) . . ?
P1 O1 Cd1 152.38(16) . . ?
C41 N1 C37 117.1(3) . . ?
C41 N1 Cd1 119.9(2) . . ?
C37 N1 Cd1 121.4(2) . . ?
C2 C1 C6 119.0(4) . . ?
C2 C1 P1 118.8(3) . . ?
C6 C1 P1 122.2(3) . . ?
O3 P2 O4 116.70(14) . . ?
O3 P2 C13 108.41(16) . . ?
O4 P2 C13 108.01(15) . . ?
O3 P2 C19 109.77(15) . . ?
O4 P2 C19 108.22(16) . . ?
C13 P2 C19 105.12(15) . . ?
C45 N2 C44 116.5(3) . . ?
C45 N2 Cd1 127.0(2) . 1_545 ?
C44 N2 Cd1 115.6(2) . 1_545 ?
C1 C2 C3 120.5(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
P2 O3 Cd1 151.86(15) . . ?
O6 P3 O5 118.18(13) . . ?
O6 P3 C31 108.68(14) . . ?
O5 P3 C31 108.93(14) . . ?
O6 P3 C25 107.69(13) . . ?
O5 P3 C25 109.11(14) . . ?
C31 P3 C25 103.21(14) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
P3 O5 Cd1 137.90(14) . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
P3 O6 Cd1 160.76(13) . 7_566 ?
C5 C6 C1 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C7 C8 118.0(4) . . ?
C12 C7 P1 120.1(3) . . ?
C8 C7 P1 122.0(3) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 P2 121.3(3) . . ?
C18 C13 P2 119.6(3) . . ?
C7 C12 C11 120.9(4) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C24 C19 C20 119.1(4) . . ?
C24 C19 P2 119.4(3) . . ?
C20 C19 P2 121.5(3) . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 121.0(4) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C30 118.9(3) . . ?
C26 C25 P3 121.8(2) . . ?
C30 C25 P3 119.3(2) . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 P3 121.0(3) . . ?
C32 C31 P3 119.8(3) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.0(4) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N1 C37 C38 123.2(3) . . ?
N1 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C37 C38 C39 119.5(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 116.7(3) . . ?
C40 C39 C42 120.6(3) . . ?
C38 C39 C42 122.5(3) . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
N1 C41 C40 123.3(3) . . ?
N1 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
C46 C42 C43 116.3(3) . . ?
C46 C42 C39 122.7(3) . . ?
C43 C42 C39 120.9(3) . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
N2 C44 C43 123.7(3) . . ?
N2 C44 H44 118.1 . . ?
C43 C44 H44 118.1 . . ?
N2 C45 C46 123.6(3) . . ?
N2 C45 H45 118.2 . . ?
C46 C45 H45 118.2 . . ?
C42 C46 C45 120.3(3) . . ?
C42 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?

_refine_diff_density_max         1.844
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.104

