# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_PHENMCNa
_database_code_depnum_ccdc_archive 'CCDC 2167711'
loop_
_audit_author_name
_audit_author_address
'Mandira Nandi'
;IACS
India
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H33 F3 N3 Na O11 S'
_chemical_formula_sum            'C41 H33 F3 N3 Na O11 S'
_chemical_formula_weight         855.75

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'
F F 0.0171 0.0103 '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'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 '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                   9.632(5)
_cell_length_b                   11.523(6)
_cell_length_c                   18.177(10)
_cell_angle_alpha                90.087(19)
_cell_angle_beta                 93.53(2)
_cell_angle_gamma                94.613(17)
_cell_volume                     2007.0(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1123
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      19.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             884.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            10968
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.122
_diffrn_reflns_theta_max         22.661
_diffrn_reflns_theta_full        22.661
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5249
_reflns_number_gt                2679
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+0.2183P] 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         5249
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2151
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
S1 S 0.2212(2) 0.62259(15) 0.70528(11) 0.0779(6) Uani 1 1 d . . . . .
Na1 Na 0.5495(2) 0.79311(18) 0.69341(12) 0.0593(7) Uani 1 1 d . . . . .
O7 O 0.5017(4) 1.1848(3) 0.72365(18) 0.0480(10) Uani 1 1 d . . . . .
C1 C 1.0769(6) 0.9023(7) 1.3205(3) 0.0687(19) Uani 1 1 d . . . . .
H1 H 1.124893 0.937281 1.361789 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5277(6) 1.1916(4) 0.8599(3) 0.0446(15) Uani 1 1 d . . . . .
C4 C 0.9393(6) 0.7980(5) 1.1984(3) 0.0483(15) Uani 1 1 d . . . . .
C7 C 0.8338(7) 1.0935(5) 1.1727(3) 0.0591(17) Uani 1 1 d . . . . .
H7A H 0.916120 1.147712 1.171432 0.071 Uiso 1 1 calc R U . . .
H7B H 0.801189 1.094030 1.222140 0.071 Uiso 1 1 calc R U . . .
C9 C 0.6936(7) 1.1697(5) 0.9905(3) 0.0527(16) Uani 1 1 d . . . . .
C13 C 0.4685(7) 1.1683(5) 0.9257(3) 0.0555(16) Uani 1 1 d . . . . .
H13 H 0.371786 1.158754 0.926545 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6700(7) 1.2040(5) 0.8601(3) 0.0614(18) Uani 1 1 d . . . . .
H11 H 0.712150 1.219046 0.816090 0.074 Uiso 1 1 calc R U . . .
C3 C 1.0028(6) 0.7340(6) 1.2524(4) 0.0605(17) Uani 1 1 d . . . . .
H3 H 0.998753 0.653402 1.247454 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7529(7) 1.1945(5) 0.9248(4) 0.0670(19) Uani 1 1 d . . . . .
H10 H 0.849486 1.205099 0.923621 0.080 Uiso 1 1 calc R U . . .
C14 C 0.5490(7) 1.1586(5) 0.9906(3) 0.0607(18) Uani 1 1 d . . . . .
H14 H 0.506164 1.144688 1.034580 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7229(6) 1.1289(5) 1.1187(3) 0.0599(17) Uani 1 1 d . . . . .
H8A H 0.649261 1.066591 1.112158 0.072 Uiso 1 1 calc R U . . .
H8B H 0.682806 1.197271 1.136708 0.072 Uiso 1 1 calc R U . . .
C5 C 0.9405(6) 0.9180(5) 1.2079(3) 0.0487(15) Uani 1 1 d . . . . .
C6 C 1.0116(6) 0.9720(6) 1.2675(3) 0.0593(17) Uani 1 1 d . . . . .
H6 H 1.016650 1.052488 1.272883 0.071 Uiso 1 1 calc R U . . .
C2 C 1.0710(7) 0.7850(7) 1.3125(4) 0.074(2) Uani 1 1 d . . . . .
H2 H 1.113840 0.739974 1.348258 0.089 Uiso 1 1 calc R U . . .
C20 C 0.6572(9) 0.5207(5) 0.7941(4) 0.064(2) Uani 1 1 d . . . . .
C16 C 0.7646(11) 0.5860(6) 0.9350(4) 0.078(2) Uani 1 1 d . . . . .
C15 C 0.8660(9) 0.6298(5) 1.1294(4) 0.088(2) Uani 1 1 d . . . . .
H15A H 0.834475 0.592327 1.173886 0.105 Uiso 1 1 calc R U . . .
H15B H 0.958725 0.607075 1.121466 0.105 Uiso 1 1 calc R U . . .
C17 C 0.8488(9) 0.5803(6) 0.8802(5) 0.082(2) Uani 1 1 d . . . . .
H17 H 0.944295 0.597772 0.889286 0.099 Uiso 1 1 calc R U . . .
C21 C 0.7970(10) 0.5488(6) 0.8101(4) 0.081(2) Uani 1 1 d . . . . .
H21 H 0.858285 0.546538 0.772664 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5702(9) 0.5303(6) 0.8497(5) 0.093(2) Uani 1 1 d . . . . .
H19 H 0.474384 0.515980 0.840284 0.112 Uiso 1 1 calc R U . . .
C18 C 0.6249(12) 0.5623(7) 0.9227(5) 0.104(3) Uani 1 1 d . . . . .
H18 H 0.565593 0.566683 0.960888 0.125 Uiso 1 1 calc R U . . .
C22 C 0.5993(8) 0.4767(5) 0.7189(3) 0.076(2) Uani 1 1 d . . . . .
H22A H 0.645052 0.408756 0.704810 0.092 Uiso 1 1 calc R U . . .
H22B H 0.499915 0.455335 0.719568 0.092 Uiso 1 1 calc R U . . .
C23 C 0.6419(7) 0.5369(5) 0.5990(4) 0.0641(19) Uani 1 1 d . . . . .
C28 C 0.6888(5) 0.8317(4) 0.5246(3) 0.0409(14) Uani 1 1 d . . . . .
C29 C 0.6624(5) 0.9481(4) 0.5460(3) 0.0372(13) Uani 1 1 d . . . . .
C33 C 0.6950(5) 1.0422(4) 0.4992(3) 0.0397(14) Uani 1 1 d . . . . .
C30 C 0.5758(5) 1.0676(4) 0.6308(3) 0.0359(13) Uani 1 1 d . . . . .
C32 C 0.6642(6) 1.1523(5) 0.5222(3) 0.0456(15) Uani 1 1 d . . . . .
H32 H 0.683770 1.216622 0.492652 0.055 Uiso 1 1 calc R U . . .
C27 C 0.7437(6) 0.8142(5) 0.4551(3) 0.0473(15) Uani 1 1 d . . . . .
C31 C 0.6055(6) 1.1663(4) 0.5879(3) 0.0429(14) Uani 1 1 d . . . . .
H31 H 0.585823 1.239649 0.603794 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6751(6) 0.6361(5) 0.5478(3) 0.0505(15) Uani 1 1 d . . . . .
C34 C 0.7535(6) 1.0216(5) 0.4309(3) 0.0538(16) Uani 1 1 d . . . . .
H34 H 0.777234 1.084075 0.400517 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7750(6) 0.9122(5) 0.4094(3) 0.0551(17) Uani 1 1 d . . . . .
H35 H 0.810935 0.900744 0.363884 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7249(7) 0.6105(5) 0.4790(4) 0.0693(19) Uani 1 1 d . . . . .
H25 H 0.733539 0.533977 0.464941 0.083 Uiso 1 1 calc R U . . .
C26 C 0.7600(7) 0.7002(5) 0.4336(3) 0.0651(19) Uani 1 1 d . . . . .
H26 H 0.794921 0.685564 0.388275 0.078 Uiso 1 1 calc R U . . .
N1 N 0.6569(4) 0.7432(3) 0.5709(2) 0.0435(12) Uani 1 1 d . . . . .
N2 N 0.6032(4) 0.9619(3) 0.6113(2) 0.0376(11) Uani 1 1 d . . . . .
O1 O 0.8687(4) 0.7517(3) 1.1369(2) 0.0613(12) Uani 1 1 d . . . . .
O2 O 0.8328(7) 0.6207(4) 1.0046(3) 0.116(2) Uani 1 1 d . . . . .
O3 O 0.8677(4) 0.9775(3) 1.1535(2) 0.0581(11) Uani 1 1 d . . . . .
O4 O 0.7827(4) 1.1541(3) 1.0500(2) 0.0633(12) Uani 1 1 d . . . . .
O5 O 0.6258(4) 0.5713(3) 0.6668(2) 0.0615(12) Uani 1 1 d . . . . .
O6 O 0.6350(6) 0.4378(4) 0.5779(3) 0.1025(19) Uani 1 1 d . . . . .
C36 C 0.4344(6) 1.2028(5) 0.7919(3) 0.0531(16) Uani 1 1 d . . . . .
H36A H 0.354158 1.146626 0.794045 0.064 Uiso 1 1 calc R U . . .
H36B H 0.400523 1.279890 0.791241 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7637(10) 0.5922(7) 1.0622(6) 0.114(3) Uani 1 1 d . . . . .
H37A H 0.738380 0.509071 1.062830 0.137 Uiso 1 1 calc R U . . .
H37B H 0.679487 0.632977 1.062562 0.137 Uiso 1 1 calc R U . . .
C38 C 0.5092(6) 1.0747(4) 0.7023(3) 0.0399(14) Uani 1 1 d . . . . .
O8 O 0.4661(4) 0.9904(3) 0.73615(19) 0.0528(11) Uani 1 1 d . . . . .
C39 C 0.8330(9) 0.8952(6) 0.9295(4) 0.090(2) Uani 1 1 d . . . . .
H39A H 0.885549 0.831345 0.945250 0.135 Uiso 1 1 calc R U . . .
H39B H 0.770879 0.912214 0.966693 0.135 Uiso 1 1 calc R U . . .
H39C H 0.895752 0.962488 0.921826 0.135 Uiso 1 1 calc R U . . .
C40 C 0.7527(9) 0.8642(6) 0.8612(5) 0.075(2) Uani 1 1 d . . . . .
N3 N 0.6952(8) 0.8368(6) 0.8074(4) 0.099(2) Uani 1 1 d . . . . .
C42 C 0.0757(9) 0.6423(8) 0.6402(5) 0.092(2) Uani 1 1 d . . . . .
F2 F 0.0187(6) 0.7378(5) 0.6513(4) 0.153(2) Uani 1 1 d . . . . .
F3 F -0.0213(5) 0.5554(5) 0.6422(3) 0.1303(18) Uani 1 1 d . . . . .
F1 F 0.1169(6) 0.6452(5) 0.5713(3) 0.138(2) Uani 1 1 d . . . . .
O10 O 0.2616(6) 0.5096(4) 0.6900(3) 0.1051(18) Uani 1 1 d . . . . .
O11 O 0.1590(6) 0.6301(5) 0.7761(3) 0.1089(18) Uani 1 1 d . . . . .
O9 O 0.3199(6) 0.7190(4) 0.6907(3) 0.1102(19) 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
S1 O10 1.420(5) . ?
S1 O9 1.438(5) . ?
S1 O11 1.459(5) . ?
S1 C42 1.806(9) . ?
Na1 O9 2.303(6) . ?
Na1 N3 2.459(8) . ?
Na1 N2 2.495(4) . ?
Na1 N1 2.595(5) . ?
Na1 O8 2.604(4) . ?
Na1 O5 2.766(4) . ?
O7 C38 1.334(6) . ?
O7 C36 1.458(6) . ?
C1 C2 1.355(9) . ?
C1 C6 1.406(8) . ?
C12 C13 1.374(7) . ?
C12 C11 1.366(8) . ?
C12 C36 1.494(7) . ?
C4 O1 1.358(7) . ?
C4 C3 1.373(7) . ?
C4 C5 1.391(8) . ?
C7 O3 1.448(6) . ?
C7 C8 1.488(8) . ?
C9 O4 1.360(7) . ?
C9 C10 1.377(8) . ?
C9 C14 1.389(8) . ?
C13 C14 1.381(8) . ?
C11 C10 1.389(8) . ?
C3 C2 1.348(9) . ?
C8 O4 1.427(6) . ?
C5 C6 1.367(8) . ?
C5 O3 1.390(6) . ?
C20 C21 1.373(10) . ?
C20 C19 1.363(10) . ?
C20 C22 1.515(9) . ?
C16 C17 1.328(10) . ?
C16 C18 1.357(11) . ?
C16 O2 1.430(10) . ?
C15 O1 1.409(7) . ?
C15 C37 1.560(11) . ?
C17 C21 1.376(10) . ?
C19 C18 1.432(11) . ?
C22 O5 1.462(6) . ?
C23 O6 1.200(7) . ?
C23 O5 1.316(7) . ?
C23 C24 1.501(8) . ?
C28 N1 1.351(6) . ?
C28 C27 1.420(7) . ?
C28 C29 1.442(7) . ?
C29 N2 1.362(6) . ?
C29 C33 1.407(6) . ?
C33 C34 1.423(7) . ?
C33 C32 1.395(7) . ?
C30 N2 1.319(6) . ?
C30 C31 1.400(6) . ?
C30 C38 1.491(7) . ?
C32 C31 1.368(7) . ?
C27 C26 1.394(8) . ?
C27 C35 1.426(7) . ?
C24 N1 1.332(6) . ?
C24 C25 1.405(8) . ?
C34 C35 1.354(7) . ?
C25 C26 1.358(8) . ?
O2 C37 1.303(9) . ?
C38 O8 1.209(5) . ?
C39 C40 1.451(11) . ?
C40 N3 1.124(9) . ?
C42 F2 1.290(9) . ?
C42 F3 1.316(9) . ?
C42 F1 1.337(8) . ?

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
O10 S1 O9 116.6(3) . . ?
O10 S1 O11 113.0(3) . . ?
O9 S1 O11 114.1(3) . . ?
O10 S1 C42 105.0(4) . . ?
O9 S1 C42 103.6(4) . . ?
O11 S1 C42 102.6(4) . . ?
O9 Na1 N3 123.9(3) . . ?
O9 Na1 N2 116.39(19) . . ?
N3 Na1 N2 104.8(2) . . ?
O9 Na1 N1 109.8(2) . . ?
N3 Na1 N1 121.8(2) . . ?
N2 Na1 N1 64.61(14) . . ?
O9 Na1 O8 87.62(18) . . ?
N3 Na1 O8 77.08(19) . . ?
N2 Na1 O8 64.64(13) . . ?
N1 Na1 O8 128.91(13) . . ?
O9 Na1 O5 88.99(18) . . ?
N3 Na1 O5 98.82(19) . . ?
N2 Na1 O5 123.41(15) . . ?
N1 Na1 O5 59.19(12) . . ?
O8 Na1 O5 171.90(14) . . ?
C38 O7 C36 116.8(4) . . ?
C2 C1 C6 121.1(6) . . ?
C13 C12 C11 117.9(6) . . ?
C13 C12 C36 118.9(5) . . ?
C11 C12 C36 123.2(5) . . ?
O1 C4 C3 124.3(6) . . ?
O1 C4 C5 116.8(5) . . ?
C3 C4 C5 118.8(6) . . ?
O3 C7 C8 108.4(5) . . ?
O4 C9 C10 116.7(6) . . ?
O4 C9 C14 125.2(5) . . ?
C10 C9 C14 118.1(6) . . ?
C12 C13 C14 121.7(6) . . ?
C12 C11 C10 121.3(6) . . ?
C4 C3 C2 121.6(6) . . ?
C9 C10 C11 120.7(6) . . ?
C9 C14 C13 120.3(6) . . ?
O4 C8 C7 108.9(5) . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 O3 123.1(6) . . ?
C4 C5 O3 116.3(5) . . ?
C5 C6 C1 118.1(6) . . ?
C1 C2 C3 119.7(6) . . ?
C21 C20 C19 117.2(7) . . ?
C21 C20 C22 122.6(7) . . ?
C19 C20 C22 120.2(8) . . ?
C17 C16 C18 120.4(9) . . ?
C17 C16 O2 114.9(9) . . ?
C18 C16 O2 124.7(7) . . ?
O1 C15 C37 107.8(5) . . ?
C16 C17 C21 121.0(9) . . ?
C20 C21 C17 121.7(7) . . ?
C20 C19 C18 120.7(9) . . ?
C16 C18 C19 118.8(8) . . ?
O5 C22 C20 107.0(5) . . ?
O6 C23 O5 125.7(6) . . ?
O6 C23 C24 121.2(6) . . ?
O5 C23 C24 113.1(5) . . ?
N1 C28 C27 122.6(5) . . ?
N1 C28 C29 118.6(5) . . ?
C27 C28 C29 118.8(4) . . ?
N2 C29 C33 122.3(5) . . ?
N2 C29 C28 117.7(4) . . ?
C33 C29 C28 119.9(5) . . ?
C34 C33 C32 123.2(5) . . ?
C34 C33 C29 119.6(5) . . ?
C32 C33 C29 117.2(5) . . ?
N2 C30 C31 123.2(5) . . ?
N2 C30 C38 114.9(4) . . ?
C31 C30 C38 121.9(5) . . ?
C31 C32 C33 120.5(4) . . ?
C26 C27 C28 117.7(5) . . ?
C26 C27 C35 122.9(5) . . ?
C28 C27 C35 119.3(5) . . ?
C32 C31 C30 118.4(5) . . ?
N1 C24 C25 124.0(5) . . ?
N1 C24 C23 117.8(5) . . ?
C25 C24 C23 118.2(5) . . ?
C35 C34 C33 120.8(5) . . ?
C34 C35 C27 121.5(5) . . ?
C26 C25 C24 118.5(6) . . ?
C25 C26 C27 120.0(6) . . ?
C24 N1 C28 117.2(5) . . ?
C24 N1 Na1 125.0(3) . . ?
C28 N1 Na1 117.7(3) . . ?
C30 N2 C29 118.4(4) . . ?
C30 N2 Na1 120.3(3) . . ?
C29 N2 Na1 121.3(3) . . ?
C4 O1 C15 115.7(4) . . ?
C37 O2 C16 115.6(8) . . ?
C5 O3 C7 116.3(4) . . ?
C9 O4 C8 117.4(5) . . ?
C23 O5 C22 114.6(5) . . ?
C23 O5 Na1 120.2(3) . . ?
C22 O5 Na1 121.4(4) . . ?
O7 C36 C12 113.9(4) . . ?
O2 C37 C15 104.8(8) . . ?
O8 C38 O7 124.6(5) . . ?
O8 C38 C30 123.6(5) . . ?
O7 C38 C30 111.8(4) . . ?
C38 O8 Na1 115.1(3) . . ?
N3 C40 C39 176.7(9) . . ?
C40 N3 Na1 173.3(7) . . ?
F2 C42 F3 108.1(7) . . ?
F2 C42 F1 107.3(7) . . ?
F3 C42 F1 106.2(8) . . ?
F2 C42 S1 112.6(7) . . ?
F3 C42 S1 111.7(6) . . ?
F1 C42 S1 110.7(6) . . ?
S1 O9 Na1 147.9(3) . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.067


# start Validation Reply Form
_vrf_THETM01_PHENMCNa            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Caused by weakly diffracting thin crystal resulting in 
very few spots at larger Bragg's angles.Despite of long exposure
times, the crystal did not exhibit observable intensity to a higher
resolution.  The situation did not improve even after 
recrystallisation and full  set of fresh data collection.The data
were collected to a completeness  that allows for confirmation of
the structure.
;
_vrf_PLAT230_PHENMCNa            
;
PROBLEM: Hirshfeld Test Diff for    C15      --C37      .        9.4 s.u.  
RESPONSE:Due to the disorder treatment in the side chains, 
C atoms were still not ideally shaped.however, 
this does not indicate an incorrect atom-type assignment.
;
# end Validation Reply Form
