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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_CCDC_2204587
_database_code_depnum_ccdc_archive 'CCDC 2204587'
loop_
_audit_author_name
_audit_author_address
'R. Boomi Shankar'
;IISER Pune
India
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H144 N48 Ni6 O12 P8 S8,12(NO3), 36(H2O)'
_chemical_formula_sum            'C120 H216 N60 Ni6 O84 P8 S8'
_chemical_formula_weight         4700.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 4'

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

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

_cell_length_a                   21.034(8)
_cell_length_b                   21.034(8)
_cell_length_c                   24.440(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10813(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9530
_cell_measurement_theta_min      3.023
_cell_measurement_theta_max      25.020

_exptl_crystal_description       'cubic shaped'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             4888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.747
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52020
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9530
_reflns_number_gt                8233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1742P)²+122.9187P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9530
_refine_ls_number_parameters     606
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.2899
_refine_ls_wR_factor_gt          0.2617
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.065
_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
Ni1 Ni 0.500000 0.500000 0.26281(12) 0.0288(8) Uani 1 4 d S T P . .
Ni2 Ni 0.53091(6) 0.18600(6) 0.52870(9) 0.0257(4) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.500000 0.79358(16) 0.0376(9) Uani 1 4 d S T P . .
S1 S 0.40236(17) 0.37766(18) 0.43762(14) 0.0324(8) Uani 1 1 d . . . . .
S2 S 0.6249(2) 0.40405(19) 0.61968(17) 0.0408(9) Uani 1 1 d . . . . .
P1 P 0.35536(15) 0.32073(16) 0.39099(13) 0.0238(7) Uani 1 1 d . . . . .
P2 P 0.68156(17) 0.35363(17) 0.66615(16) 0.0297(8) Uani 1 1 d . . . . .
N1 N 0.2981(6) 0.3538(6) 0.3546(5) 0.032(3) Uani 1 1 d . . . . .
H1 H 0.299561 0.347119 0.319115 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2475(6) 0.3910(6) 0.3734(5) 0.030(3) Uani 1 1 d . . . . .
C12 C 0.2414(6) 0.4100(6) 0.4272(6) 0.032(3) Uani 1 1 d . . . . .
H12 H 0.272585 0.396526 0.452872 0.039 Uiso 1 1 calc R U . . .
N13 N 0.1936(5) 0.4467(5) 0.4449(5) 0.032(2) Uani 1 1 d . . . . .
C14 C 0.1507(7) 0.4688(8) 0.4102(7) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.118403 0.496613 0.423046 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1524(7) 0.4521(10) 0.3557(8) 0.055(5) Uani 1 1 d . . . . .
H15 H 0.121034 0.467828 0.331180 0.066 Uiso 1 1 calc R U . . .
C16 C 0.2008(7) 0.4117(8) 0.3366(6) 0.040(3) Uani 1 1 d . . . . .
H16 H 0.201837 0.398681 0.299390 0.049 Uiso 1 1 calc R U . . .
N2 N 0.3981(6) 0.2833(5) 0.3439(5) 0.032(3) Uani 1 1 d . . . . .
H2 H 0.394799 0.241545 0.343591 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4380(6) 0.3091(6) 0.3053(5) 0.032(3) Uani 1 1 d . . . . .
C22 C 0.4481(6) 0.3747(6) 0.3004(5) 0.031(3) Uani 1 1 d . . . . .
H22 H 0.425201 0.401972 0.324307 0.037 Uiso 1 1 calc R U . . .
N23 N 0.4880(5) 0.4018(5) 0.2643(4) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.5205(8) 0.3614(8) 0.2290(6) 0.043(4) Uani 1 1 d . . . . .
H24 H 0.548337 0.378881 0.202405 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5133(8) 0.2983(8) 0.2319(6) 0.042(4) Uani 1 1 d . . . . .
H25 H 0.537432 0.272386 0.207822 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4722(6) 0.2690(6) 0.2684(5) 0.032(3) Uani 1 1 d . . . . .
H26 H 0.466988 0.224169 0.268788 0.039 Uiso 1 1 calc R U . . .
N3 N 0.3185(5) 0.2610(6) 0.4224(5) 0.031(3) Uani 1 1 d . . . . .
H3 H 0.277294 0.257640 0.416815 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3461(6) 0.2156(7) 0.4567(6) 0.035(3) Uani 1 1 d . . . . .
C32 C 0.4082(6) 0.2181(6) 0.4739(5) 0.030(3) Uani 1 1 d . . . . .
H32 H 0.433779 0.251878 0.460308 0.035 Uiso 1 1 calc R U . . .
N33 N 0.4357(5) 0.1768(5) 0.5082(4) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.3996(5) 0.1286(5) 0.5268(8) 0.037(3) Uani 1 1 d . . . . .
H34 H 0.416991 0.099298 0.552317 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3358(7) 0.1208(7) 0.5088(9) 0.056(5) Uani 1 1 d . . . . .
H35 H 0.311853 0.085068 0.520681 0.068 Uiso 1 1 calc R U . . .
C36 C 0.3091(7) 0.1635(7) 0.4752(7) 0.041(3) Uani 1 1 d . . . . .
H36 H 0.266137 0.158997 0.463974 0.049 Uiso 1 1 calc R U . . .
N4 N 0.7335(7) 0.3952(6) 0.7023(5) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.735081 0.386416 0.737456 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7752(7) 0.4425(6) 0.6841(6) 0.035(3) Uani 1 1 d . . . . .
C42 C 0.7799(6) 0.4591(6) 0.6302(6) 0.037(3) Uani 1 1 d . . . . .
H42 H 0.756520 0.435050 0.604172 0.045 Uiso 1 1 calc R U . . .
N43 N 0.8161(4) 0.5081(5) 0.6117(5) 0.029(2) Uani 1 1 d . . . . .
C44 C 0.8500(6) 0.5399(6) 0.6486(6) 0.030(3) Uani 1 1 d . . . . .
H44 H 0.874926 0.574835 0.636549 0.036 Uiso 1 1 calc R U . . .
C45 C 0.8507(8) 0.5252(8) 0.7019(7) 0.043(4) Uani 1 1 d . . . . .
H45 H 0.876981 0.548479 0.726326 0.051 Uiso 1 1 calc R U . . .
C46 C 0.8134(7) 0.4761(7) 0.7213(7) 0.042(3) Uani 1 1 d . . . . .
H46 H 0.813456 0.465350 0.759051 0.051 Uiso 1 1 calc R U . . .
N5 N 0.6452(5) 0.3082(5) 0.7127(5) 0.031(3) Uani 1 1 d . . . . .
H5 H 0.655710 0.267744 0.713097 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6001(7) 0.3272(7) 0.7509(7) 0.040(3) Uani 1 1 d . . . . .
C52 C 0.5776(7) 0.3889(7) 0.7549(6) 0.039(3) Uani 1 1 d . . . . .
H52 H 0.594325 0.420374 0.730997 0.047 Uiso 1 1 calc R U . . .
N53 N 0.5320(6) 0.4062(6) 0.7921(5) 0.040(3) Uani 1 1 d . . . . .
C54 C 0.5090(8) 0.3631(8) 0.8241(8) 0.048(4) Uani 1 1 d . . . . .
H54 H 0.474924 0.374415 0.847730 0.057 Uiso 1 1 calc R U . . .
C55 C 0.5319(11) 0.2999(10) 0.8258(10) 0.070(6) Uani 1 1 d . . . . .
H55 H 0.516635 0.270449 0.852144 0.083 Uiso 1 1 calc R U . . .
C56 C 0.5765(7) 0.2829(8) 0.7884(9) 0.061(5) Uani 1 1 d . . . . .
H56 H 0.591733 0.240355 0.787710 0.073 Uiso 1 1 calc R U . . .
N6 N 0.7267(5) 0.3031(5) 0.6338(5) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.767527 0.305016 0.641386 0.039 Uiso 1 1 calc R U . . .
C61 C 0.7083(5) 0.2565(6) 0.5950(5) 0.027(3) Uani 1 1 d . . . . .
C62 C 0.6452(6) 0.2432(6) 0.5841(5) 0.026(2) Uani 1 1 d . . . . .
H62 H 0.613389 0.265642 0.603774 0.032 Uiso 1 1 calc R U . . .
N63 N 0.6268(5) 0.1994(5) 0.5465(4) 0.028(2) Uani 1 1 d . . . . .
C64 C 0.6711(6) 0.1680(7) 0.5184(7) 0.043(4) Uani 1 1 d . . . . .
H64 H 0.657957 0.136823 0.492712 0.051 Uiso 1 1 calc R U . . .
C66 C 0.7553(6) 0.2236(7) 0.5651(6) 0.038(3) Uani 1 1 d . . . . .
H66 H 0.799221 0.231116 0.571629 0.046 Uiso 1 1 calc R U . . .
C65 C 0.7355(5) 0.1790(6) 0.5251(8) 0.038(3) Uani 1 1 d . . . . .
H65 H 0.765801 0.157117 0.503285 0.046 Uiso 1 1 calc R U . . .
O1 O 0.500000 0.500000 0.3531(7) 0.036(5) Uani 1 4 d S T P . .
H1A H 0.538373 0.483724 0.383118 0.053 Uiso 0.25 1 d R U P . .
H1B H 0.461628 0.516275 0.383118 0.053 Uiso 0.25 1 d R U P . .
O2 O 0.500000 0.500000 0.1768(7) 0.038(5) Uani 1 4 d S T P . .
H2A H 0.461046 0.489500 0.162573 0.058 Uiso 0.25 1 d R U P . .
H2B H 0.525444 0.468693 0.162573 0.058 Uiso 0.25 1 d R U P . .
O3 O 0.5185(3) 0.2912(3) 0.5310(5) 0.0304(17) Uani 1 1 d . . . . .
H3A H 0.544197 0.321267 0.548240 0.046 Uiso 1 1 d R U . . .
H3B H 0.486383 0.315328 0.514909 0.046 Uiso 1 1 d R U . . .
O4 O 0.5439(4) 0.0882(3) 0.5275(5) 0.0342(17) Uani 1 1 d . . . . .
H4A H 0.580559 0.077330 0.543616 0.051 Uiso 1 1 d R U . . .
H4B H 0.548903 0.074049 0.493246 0.051 Uiso 1 1 d R U . . .
O5 O 0.500000 0.500000 0.7028(9) 0.035(5) Uani 1 4 d DS T P . .
H5A H 0.469(14) 0.531(14) 0.697(14) 0.053 Uiso 0.5 1 d D U P . .
O6 O 0.500000 0.500000 0.8755(11) 0.059(7) Uani 1 4 d S T P . .
H6A H 0.478203 0.458513 0.902134 0.089 Uiso 0.25 1 d R U P . .
H6B H 0.470962 0.536782 0.902137 0.089 Uiso 0.25 1 d R U P . .
N11 N 0.7378(11) 0.3232(9) 0.8398(8) 0.086(6) Uiso 1 1 d D U . . .
O11 O 0.7499(10) 0.3772(9) 0.8218(8) 0.107(6) Uiso 1 1 d D U . . .
O12 O 0.7390(14) 0.2790(12) 0.8065(11) 0.144(9) Uiso 1 1 d D U . . .
O13 O 0.7315(15) 0.3120(13) 0.8889(9) 0.146(9) Uiso 1 1 d D U . . .
N21 N 0.6002(9) -0.0362(9) 0.6877(7) 0.028(4) Uiso 0.5 1 d D U P A 1
O21 O 0.6147(11) -0.0617(11) 0.6438(8) 0.053(5) Uiso 0.5 1 d D U P A 1
O22 O 0.5519(13) -0.0023(14) 0.6918(12) 0.082(6) Uiso 0.5 1 d D U P A 1
O23 O 0.6271(11) -0.0540(12) 0.7286(8) 0.058(6) Uiso 0.5 1 d D U P A 1
N21' N 0.508(2) 0.1174(14) 0.9075(16) 0.094(12) Uiso 0.5 1 d D U P B 2
O21' O 0.539(2) 0.1524(19) 0.8762(18) 0.129(16) Uiso 0.5 1 d D U P B 2
O22' O 0.5173(16) 0.0595(13) 0.9019(13) 0.082(6) Uiso 0.5 1 d D U P B 2
O23' O 0.4768(18) 0.1370(18) 0.9464(15) 0.105(12) Uiso 0.5 1 d D U P B 2
N31 N 0.7690(11) 0.0934(15) 0.6376(12) 0.065(8) Uiso 0.5 1 d D U P C 1
O31 O 0.7104(9) 0.0945(11) 0.6471(9) 0.047(5) Uiso 0.5 1 d D U P C 1
O32 O 0.8074(15) 0.1285(18) 0.6619(16) 0.105(11) Uiso 0.5 1 d D U P C 1
O33 O 0.7917(19) 0.062(2) 0.5988(16) 0.118(14) Uiso 0.5 1 d D U P C 1
N31' N 0.6908(18) 0.034(3) 0.6071(16) 0.17(3) Uiso 0.5 1 d D U P D 2
O31' O 0.6801(16) 0.0642(16) 0.6507(12) 0.081(8) Uiso 0.5 1 d D U P D 2
O32' O 0.6497(14) 0.0286(15) 0.5693(12) 0.076(8) Uiso 0.5 1 d D U P D 2
O33' O 0.7494(19) 0.039(3) 0.594(2) 0.16(2) Uiso 0.5 1 d D U P D 2
O1S O 0.6905(5) 0.1795(5) 0.7252(4) 0.043(2) Uiso 1 1 d . . . . .
O2S O 0.500000 0.500000 0.531(3) 0.128(13) Uiso 1 4 d S . P . .
O3S O 0.500000 0.500000 0.0303(16) 0.075(7) Uiso 1 4 d S . P . .
O4S O 0.5288(8) -0.0044(9) 0.6037(7) 0.090(5) Uiso 1 1 d . . . . .
O5S O 0.9200(14) 0.0594(14) 0.6043(12) 0.066(7) Uiso 0.5 1 d . . P . .
O6S O 0.8075(11) 0.2381(12) 0.7513(10) 0.052(5) Uiso 0.5 1 d . . P . .
O7S O 0.6518(13) 0.1245(13) 0.8244(11) 0.063(6) Uiso 0.5 1 d . . P . .
O8S O 0.8230(9) 0.1971(9) 0.7326(7) 0.087(5) Uiso 1 1 d . . . . .
O9S O 0.1865(14) 0.0493(14) 0.4732(12) 0.066(7) Uiso 0.5 1 d . . P . .
O10S O 0.6446(18) 0.3910(18) 0.9284(15) 0.091(10) Uiso 0.5 1 d . . P . .
O11S O 0.7109(8) -0.1402(8) 0.6593(7) 0.079(4) Uiso 1 1 d . . . . .
O12S O 0.500000 0.000000 0.794(2) 0.089(13) Uiso 0.5 2 d S . P . .
O13S O 0.2178(18) -0.0170(18) 0.4739(15) 0.088(9) Uiso 0.5 1 d . . P . .
O14S O 0.8068(18) -0.0816(18) 0.5955(15) 0.087(9) Uiso 0.5 1 d . . P . .
O15S O 0.892(3) 0.158(3) 0.604(3) 0.079(16) Uiso 0.25 1 d . . P . .
O16S O 0.589(2) 0.463(2) 0.9525(18) 0.104(12) Uiso 0.5 1 d . . P . .


_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 N23 2.082(11) 2_665 ?
Ni1 N23 2.082(11) 4_565 ?
Ni1 N23 2.082(11) 3_655 ?
Ni1 N23 2.082(11) . ?
Ni1 O2 2.103(18) . ?
Ni1 O1 2.207(18) . ?
Ni2 N33 2.074(11) . ?
Ni2 O4 2.075(7) . ?
Ni2 N63 2.082(10) . ?
Ni2 N43 2.085(12) 4_565 ?
Ni2 N13 2.108(12) 3_655 ?
Ni2 O3 2.229(7) . ?
Ni3 O6 2.00(3) . ?
Ni3 N53 2.084(13) . ?
Ni3 N53 2.084(13) 4_565 ?
Ni3 N53 2.084(13) 3_655 ?
Ni3 N53 2.084(13) 2_665 ?
Ni3 O5 2.22(2) . ?
S1 P1 1.926(5) . ?
S2 P2 1.959(5) . ?
P1 N1 1.650(11) . ?
P1 N2 1.660(12) . ?
P1 N3 1.664(12) . ?
P2 N6 1.629(13) . ?
P2 N4 1.654(12) . ?
P2 N5 1.672(12) . ?
N1 C11 1.399(18) . ?
N1 H1 0.8800 . ?
C11 C12 1.38(2) . ?
C11 C16 1.401(18) . ?
C12 N13 1.339(17) . ?
C12 H12 0.9500 . ?
N13 C14 1.32(2) . ?
C14 C15 1.38(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.41(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N2 C21 1.375(19) . ?
N2 H2 0.8800 . ?
C21 C22 1.401(19) . ?
C21 C26 1.430(17) . ?
C22 N23 1.345(17) . ?
C22 H22 0.9500 . ?
N23 C24 1.389(18) . ?
C24 C25 1.34(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N3 C31 1.396(18) . ?
N3 H3 0.8800 . ?
C31 C32 1.374(18) . ?
C31 C36 1.417(19) . ?
C32 N33 1.338(16) . ?
C32 H32 0.9500 . ?
N33 C34 1.347(16) . ?
C34 C35 1.421(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.34(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N4 C41 1.400(19) . ?
N4 H4 0.8800 . ?
C41 C42 1.37(2) . ?
C41 C46 1.40(2) . ?
C42 N43 1.359(17) . ?
C42 H42 0.9500 . ?
N43 C44 1.330(18) . ?
C44 C45 1.34(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.38(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N5 C51 1.39(2) . ?
N5 H5 0.8800 . ?
C51 C52 1.39(2) . ?
C51 C56 1.40(2) . ?
C52 N53 1.37(2) . ?
C52 H52 0.9500 . ?
N53 C54 1.29(2) . ?
C54 C55 1.41(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.36(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N6 C61 1.419(18) . ?
N6 H6 0.8800 . ?
C61 C62 1.382(17) . ?
C61 C66 1.41(2) . ?
C62 N63 1.357(17) . ?
C62 H62 0.9500 . ?
N63 C64 1.333(18) . ?
C64 C65 1.383(18) . ?
C64 H64 0.9500 . ?
C66 C65 1.42(2) . ?
C66 H66 0.9500 . ?
C65 H65 0.9500 . ?
O1 H1A 1.1429 . ?
O1 H1B 1.1428 . ?
O2 H2A 0.9166 . ?
O2 H2B 0.9166 . ?
O3 H3A 0.9318 . ?
O3 H3B 0.9327 . ?
O4 H4A 0.8960 . ?
O4 H4B 0.8958 . ?
O5 H5A 0.94(3) . ?
O6 H6A 1.1819 . ?
O6 H6B 1.1819 . ?
N11 O13 1.231(18) . ?
N11 O12 1.237(18) . ?
N11 O11 1.243(18) . ?
N21 O23 1.209(18) . ?
N21 O21 1.237(18) . ?
N21 O22 1.244(19) . ?
N21' O23' 1.23(2) . ?
N21' O21' 1.24(2) . ?
N21' O22' 1.24(2) . ?
N31 O32 1.24(2) . ?
N31 O31 1.254(19) . ?
N31 O33 1.25(2) . ?
N31' O31' 1.26(2) . ?
N31' O32' 1.27(2) . ?
N31' O33' 1.28(2) . ?
O4S O4S 1.23(3) 2_655 ?
O6S O8S 1.03(3) . ?
O9S O13S 1.54(5) . ?
O14S O15S 0.95(7) 3_645 ?

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
N23 Ni1 N23 89.983(11) 2_665 4_565 ?
N23 Ni1 N23 89.983(12) 2_665 3_655 ?
N23 Ni1 N23 178.0(6) 4_565 3_655 ?
N23 Ni1 N23 178.0(6) 2_665 . ?
N23 Ni1 N23 89.983(11) 4_565 . ?
N23 Ni1 N23 89.983(11) 3_655 . ?
N23 Ni1 O2 91.0(3) 2_665 . ?
N23 Ni1 O2 91.0(3) 4_565 . ?
N23 Ni1 O2 91.0(3) 3_655 . ?
N23 Ni1 O2 91.0(3) . . ?
N23 Ni1 O1 89.0(3) 2_665 . ?
N23 Ni1 O1 89.0(3) 4_565 . ?
N23 Ni1 O1 89.0(3) 3_655 . ?
N23 Ni1 O1 89.0(3) . . ?
O2 Ni1 O1 180.0 . . ?
N33 Ni2 O4 91.8(4) . . ?
N33 Ni2 N63 176.9(4) . . ?
O4 Ni2 N63 90.6(4) . . ?
N33 Ni2 N43 90.7(4) . 4_565 ?
O4 Ni2 N43 91.3(4) . 4_565 ?
N63 Ni2 N43 91.2(4) . 4_565 ?
N33 Ni2 N13 89.3(4) . 3_655 ?
O4 Ni2 N13 91.8(5) . 3_655 ?
N63 Ni2 N13 88.7(4) . 3_655 ?
N43 Ni2 N13 176.8(4) 4_565 3_655 ?
N33 Ni2 O3 89.2(4) . . ?
O4 Ni2 O3 178.9(4) . . ?
N63 Ni2 O3 88.5(3) . . ?
N43 Ni2 O3 88.2(4) 4_565 . ?
N13 Ni2 O3 88.6(4) 3_655 . ?
O6 Ni3 N53 91.0(3) . . ?
O6 Ni3 N53 91.0(3) . 4_565 ?
N53 Ni3 N53 89.984(16) . 4_565 ?
O6 Ni3 N53 91.0(3) . 3_655 ?
N53 Ni3 N53 89.981(15) . 3_655 ?
N53 Ni3 N53 178.0(7) 4_565 3_655 ?
O6 Ni3 N53 91.0(3) . 2_665 ?
N53 Ni3 N53 178.0(7) . 2_665 ?
N53 Ni3 N53 89.983(14) 4_565 2_665 ?
N53 Ni3 N53 89.982(15) 3_655 2_665 ?
O6 Ni3 O5 180.0 . . ?
N53 Ni3 O5 89.0(3) . . ?
N53 Ni3 O5 89.0(3) 4_565 . ?
N53 Ni3 O5 89.0(3) 3_655 . ?
N53 Ni3 O5 89.0(3) 2_665 . ?
N1 P1 N2 102.8(6) . . ?
N1 P1 N3 103.1(6) . . ?
N2 P1 N3 102.3(6) . . ?
N1 P1 S1 115.6(5) . . ?
N2 P1 S1 115.3(5) . . ?
N3 P1 S1 115.8(5) . . ?
N6 P2 N4 102.6(7) . . ?
N6 P2 N5 103.0(6) . . ?
N4 P2 N5 103.9(6) . . ?
N6 P2 S2 115.2(5) . . ?
N4 P2 S2 115.2(5) . . ?
N5 P2 S2 115.2(4) . . ?
C11 N1 P1 127.9(10) . . ?
C11 N1 H1 116.0 . . ?
P1 N1 H1 116.0 . . ?
C12 C11 N1 123.0(11) . . ?
C12 C11 C16 117.2(12) . . ?
N1 C11 C16 119.8(13) . . ?
N13 C12 C11 122.9(12) . . ?
N13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C14 N13 C12 120.6(13) . . ?
C14 N13 Ni2 119.5(9) . 4_565 ?
C12 N13 Ni2 119.9(9) . 4_565 ?
N13 C14 C15 120.8(14) . . ?
N13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.5(15) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 118.8(15) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C21 N2 P1 128.2(9) . . ?
C21 N2 H2 115.9 . . ?
P1 N2 H2 115.9 . . ?
N2 C21 C22 122.7(11) . . ?
N2 C21 C26 120.5(12) . . ?
C22 C21 C26 116.8(13) . . ?
N23 C22 C21 124.6(12) . . ?
N23 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
C22 N23 C24 117.1(12) . . ?
C22 N23 Ni1 120.4(8) . . ?
C24 N23 Ni1 122.5(10) . . ?
C25 C24 N23 121.2(15) . . ?
C25 C24 H24 119.4 . . ?
N23 C24 H24 119.4 . . ?
C24 C25 C26 123.1(14) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C21 117.2(13) . . ?
C25 C26 H26 121.4 . . ?
C21 C26 H26 121.4 . . ?
C31 N3 P1 126.8(9) . . ?
C31 N3 H3 116.6 . . ?
P1 N3 H3 116.6 . . ?
C32 C31 N3 123.6(12) . . ?
C32 C31 C36 117.0(13) . . ?
N3 C31 C36 119.5(12) . . ?
N33 C32 C31 125.2(12) . . ?
N33 C32 H32 117.4 . . ?
C31 C32 H32 117.4 . . ?
C32 N33 C34 117.3(11) . . ?
C32 N33 Ni2 120.5(8) . . ?
C34 N33 Ni2 122.2(8) . . ?
N33 C34 C35 120.9(13) . . ?
N33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 120.5(13) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 119.0(13) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
C41 N4 P2 128.3(10) . . ?
C41 N4 H4 115.8 . . ?
P2 N4 H4 115.8 . . ?
C42 C41 N4 122.3(12) . . ?
C42 C41 C46 117.1(13) . . ?
N4 C41 C46 120.7(13) . . ?
N43 C42 C41 123.7(13) . . ?
N43 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
C44 N43 C42 117.1(13) . . ?
C44 N43 Ni2 123.8(9) . 3_655 ?
C42 N43 Ni2 119.1(9) . 3_655 ?
N43 C44 C45 123.4(14) . . ?
N43 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
C44 C45 C46 120.0(14) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 118.6(15) . . ?
C45 C46 H46 120.7 . . ?
C41 C46 H46 120.7 . . ?
C51 N5 P2 127.3(10) . . ?
C51 N5 H5 116.3 . . ?
P2 N5 H5 116.3 . . ?
C52 C51 N5 123.4(12) . . ?
C52 C51 C56 117.2(14) . . ?
N5 C51 C56 119.4(13) . . ?
N53 C52 C51 122.3(13) . . ?
N53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C54 N53 C52 118.5(14) . . ?
C54 N53 Ni3 122.2(11) . . ?
C52 N53 Ni3 119.2(10) . . ?
N53 C54 C55 123.3(16) . . ?
N53 C54 H54 118.3 . . ?
C55 C54 H54 118.3 . . ?
C56 C55 C54 117.7(17) . . ?
C56 C55 H55 121.2 . . ?
C54 C55 H55 121.2 . . ?
C55 C56 C51 120.7(15) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C61 N6 P2 128.1(9) . . ?
C61 N6 H6 116.0 . . ?
P2 N6 H6 116.0 . . ?
C62 C61 C66 118.3(12) . . ?
C62 C61 N6 122.0(12) . . ?
C66 C61 N6 119.6(11) . . ?
N63 C62 C61 122.8(11) . . ?
N63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C64 N63 C62 119.0(11) . . ?
C64 N63 Ni2 120.2(9) . . ?
C62 N63 Ni2 120.7(8) . . ?
N63 C64 C65 122.8(14) . . ?
N63 C64 H64 118.6 . . ?
C65 C64 H64 118.6 . . ?
C61 C66 C65 118.3(11) . . ?
C61 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
C64 C65 C66 118.7(14) . . ?
C64 C65 H65 120.7 . . ?
C66 C65 H65 120.7 . . ?
Ni1 O1 H1A 129.9 . . ?
Ni1 O1 H1B 129.9 . . ?
H1A O1 H1B 100.2 . . ?
Ni1 O2 H2A 112.2 . . ?
Ni1 O2 H2B 112.2 . . ?
H2A O2 H2B 101.9 . . ?
Ni2 O3 H3A 128.1 . . ?
Ni2 O3 H3B 127.9 . . ?
H3A O3 H3B 104.0 . . ?
Ni2 O4 H4A 111.2 . . ?
Ni2 O4 H4B 111.0 . . ?
H4A O4 H4B 102.9 . . ?
Ni3 O5 H5A 99(10) . . ?
Ni3 O6 H6A 123.5 . . ?
Ni3 O6 H6B 123.5 . . ?
H6A O6 H6B 88.8 . . ?
O13 N11 O12 120(2) . . ?
O13 N11 O11 123(2) . . ?
O12 N11 O11 117(2) . . ?
O23 N21 O21 117.8(19) . . ?
O23 N21 O22 120(2) . . ?
O21 N21 O22 121(2) . . ?
O23' N21' O21' 124(3) . . ?
O23' N21' O22' 120(3) . . ?
O21' N21' O22' 116(3) . . ?
O32 N31 O31 123(2) . . ?
O32 N31 O33 115(3) . . ?
O31 N31 O33 122(3) . . ?
O31' N31' O32' 122(3) . . ?
O31' N31' O33' 110(3) . . ?
O32' N31' O33' 118(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C11 179.4(12) . . . . ?
N3 P1 N1 C11 73.2(13) . . . . ?
S1 P1 N1 C11 -54.1(14) . . . . ?
P1 N1 C11 C12 5(2) . . . . ?
P1 N1 C11 C16 -175.9(11) . . . . ?
N1 C11 C12 N13 178.7(12) . . . . ?
C16 C11 C12 N13 0(2) . . . . ?
C11 C12 N13 C14 -3(2) . . . . ?
C11 C12 N13 Ni2 176.8(10) . . . 4_565 ?
C12 N13 C14 C15 3(2) . . . . ?
Ni2 N13 C14 C15 -176.4(13) 4_565 . . . ?
N13 C14 C15 C16 -1(3) . . . . ?
C12 C11 C16 C15 2(2) . . . . ?
N1 C11 C16 C15 -176.4(15) . . . . ?
C14 C15 C16 C11 -2(3) . . . . ?
N1 P1 N2 C21 72.7(13) . . . . ?
N3 P1 N2 C21 179.4(12) . . . . ?
S1 P1 N2 C21 -53.9(13) . . . . ?
P1 N2 C21 C22 -0.3(19) . . . . ?
P1 N2 C21 C26 178.8(10) . . . . ?
N2 C21 C22 N23 178.1(12) . . . . ?
C26 C21 C22 N23 -1.0(19) . . . . ?
C21 C22 N23 C24 1(2) . . . . ?
C21 C22 N23 Ni1 -178.5(10) . . . . ?
C22 N23 C24 C25 -1(2) . . . . ?
Ni1 N23 C24 C25 178.0(13) . . . . ?
N23 C24 C25 C26 2(3) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
N2 C21 C26 C25 -177.8(13) . . . . ?
C22 C21 C26 C25 1.4(18) . . . . ?
N1 P1 N3 C31 177.0(12) . . . . ?
N2 P1 N3 C31 70.5(13) . . . . ?
S1 P1 N3 C31 -55.8(14) . . . . ?
P1 N3 C31 C32 7(2) . . . . ?
P1 N3 C31 C36 -172.8(12) . . . . ?
N3 C31 C32 N33 177.6(13) . . . . ?
C36 C31 C32 N33 -3(2) . . . . ?
C31 C32 N33 C34 1(2) . . . . ?
C31 C32 N33 Ni2 178.5(11) . . . . ?
C32 N33 C34 C35 2(2) . . . . ?
Ni2 N33 C34 C35 -175.2(13) . . . . ?
N33 C34 C35 C36 -4(3) . . . . ?
C34 C35 C36 C31 2(3) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
N3 C31 C36 C35 -179.0(15) . . . . ?
N6 P2 N4 C41 75.5(15) . . . . ?
N5 P2 N4 C41 -177.5(13) . . . . ?
S2 P2 N4 C41 -50.5(16) . . . . ?
P2 N4 C41 C42 -3(2) . . . . ?
P2 N4 C41 C46 175.7(12) . . . . ?
N4 C41 C42 N43 174.6(13) . . . . ?
C46 C41 C42 N43 -4(2) . . . . ?
C41 C42 N43 C44 2(2) . . . . ?
C41 C42 N43 Ni2 -176.4(11) . . . 3_655 ?
C42 N43 C44 C45 1(2) . . . . ?
Ni2 N43 C44 C45 179.6(12) 3_655 . . . ?
N43 C44 C45 C46 -2(2) . . . . ?
C44 C45 C46 C41 0(2) . . . . ?
C42 C41 C46 C45 3(2) . . . . ?
N4 C41 C46 C45 -175.8(15) . . . . ?
N6 P2 N5 C51 -178.7(12) . . . . ?
N4 P2 N5 C51 74.5(14) . . . . ?
S2 P2 N5 C51 -52.4(14) . . . . ?
P2 N5 C51 C52 1(2) . . . . ?
P2 N5 C51 C56 -177.5(13) . . . . ?
N5 C51 C52 N53 178.4(13) . . . . ?
C56 C51 C52 N53 -3(2) . . . . ?
C51 C52 N53 C54 -1(2) . . . . ?
C51 C52 N53 Ni3 -178.8(11) . . . . ?
C52 N53 C54 C55 5(3) . . . . ?
Ni3 N53 C54 C55 -176.8(17) . . . . ?
N53 C54 C55 C56 -6(4) . . . . ?
C54 C55 C56 C51 2(3) . . . . ?
C52 C51 C56 C55 2(3) . . . . ?
N5 C51 C56 C55 -179(2) . . . . ?
N4 P2 N6 C61 -177.6(11) . . . . ?
N5 P2 N6 C61 74.7(12) . . . . ?
S2 P2 N6 C61 -51.6(12) . . . . ?
P2 N6 C61 C62 -7.9(17) . . . . ?
P2 N6 C61 C66 170.3(10) . . . . ?
C66 C61 C62 N63 0.8(17) . . . . ?
N6 C61 C62 N63 179.0(11) . . . . ?
C61 C62 N63 C64 -0.6(18) . . . . ?
C61 C62 N63 Ni2 -176.0(9) . . . . ?
C62 N63 C64 C65 -1(2) . . . . ?
Ni2 N63 C64 C65 174.2(12) . . . . ?
C62 C61 C66 C65 0.6(18) . . . . ?
N6 C61 C66 C65 -177.6(12) . . . . ?
N63 C64 C65 C66 3(2) . . . . ?
C61 C66 C65 C64 -2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O6S 0.88 2.02 2.81(3) 149.6 7_544 yes
N1 H1 O8S 0.88 2.18 3.06(2) 175.6 7_544 yes
N2 H2 O7S 0.88 1.99 2.85(3) 164.8 7_544 yes
N3 H3 O13 0.88 2.07 2.93(3) 164.7 7_544 yes
N4 H4 O11 0.88 2.09 2.97(2) 170.8 . yes
N5 H5 O1S 0.88 2.02 2.888(16) 169.5 . yes
N6 H6 O11S 0.88 2.02 2.884(19) 167.9 4_665 yes

_refine_diff_density_max         1.831
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.179


# start Validation Reply Form
_vrf_STRVA01_CCDC_2204587        
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: ...
;
_vrf_PLAT430_CCDC_2204587        
;
PROBLEM: Short Inter D...A Contact  O4S      ..O22      .       2.21 Ang.  
RESPONSE: This was observed due to the presence of disordered atom
locations for the diffused solvated water molecules.
;
_vrf_PLAT043_CCDC_2204587        
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      72.69 Check 
RESPONSE: This is due to the inclusion of hydrogen atoms of the
solvated molecules of water. Due to the diffuse and disordered nature of these
solvates, the location of the hydrogen atoms cannotbe located from the
difference fourier map
;
_vrf_PLAT306_CCDC_2204587        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1S Check 
RESPONSE: The hydrogens attached to this solvated water molecule
could not be located from the difference map.
;
_vrf_PLAT341_CCDC_2204587        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02054 Ang.  
RESPONSE: This is due to the diffuse character of crystal with a large
number of disordered anions and solvates.
;
_vrf_PLAT420_CCDC_2204587        
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: Due to the highly disorder water molecules it was not
possible to assign all the positions of the hydrogen atoms correctly.
;
_vrf_PLAT041_CCDC_2204587        
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: ...
;
_vrf_PLAT042_CCDC_2204587        
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: ...
;
_vrf_PLAT052_CCDC_2204587        
;
PROBLEM: Info on Absorption Correction Method   Not Given     Please Do !  
RESPONSE: ...
;
_vrf_PLAT068_CCDC_2204587        
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check 
RESPONSE: ...
;
_vrf_PLAT084_CCDC_2204587        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.29 Report
RESPONSE: ...
;
_vrf_PLAT202_CCDC_2204587        
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         10 Check 
RESPONSE: ...
;
_vrf_PLAT234_CCDC_2204587        
;
PROBLEM: Large Hirshfeld Difference C14      --C15      .       0.16 Ang.  
RESPONSE: ...
;
_vrf_PLAT241_CCDC_2204587        
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C15 Check 
RESPONSE: ...
;
_vrf_PLAT244_CCDC_2204587        
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        N11 Check 
RESPONSE: ...
;
_vrf_PLAT767_CCDC_2204587        
;
PROBLEM: INS Embedded LIST 6 Instruction Should be LIST 4     Please Check 
RESPONSE: ...
;
_vrf_PLAT910_CCDC_2204587        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note  
RESPONSE: ...
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_vrf_PLAT971_CCDC_2204587        
;
PROBLEM: Check Calcd Resid. Dens.  1.80Ang From O22'            1.55 eA-3  
RESPONSE: ...
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_vrf_PLAT975_CCDC_2204587        
;
PROBLEM: Check Calcd Resid. Dens.  0.60Ang From O7S     .       1.36 eA-3  
RESPONSE: ...
;
_vrf_PLAT976_CCDC_2204587        
;
PROBLEM: Check Calcd Resid. Dens.  0.61Ang From O2S     .      -0.84 eA-3  
RESPONSE: ...
;
# end Validation Reply Form
