# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 2367124'
loop_
_audit_author_name
_audit_author_address
'Davi Back'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT430_C1                  
;
RESPONSE: 
The oxygen atoms are isolated because it could not find electron 
density to locate hydrogens, thus the distance between O atoms 
presents variations.
;
_vrf_PLAT306_C1                  
;
RESPONSE: 
The oxygen atoms are isolated because it could not find electron 
density to locate hydrogens.
;
_vrf_FORMU01_C1                  
;
RESPONSE: 
The formula presents variations because it was not
found electron density that could be attributed to the hydrogens.
However, the tow hydrogens were included in the final formula.
;
_vrf_CELLZ01_C1                  
;
RESPONSE:
The formula presents variations because it was not found electron
density that could be attributed to the hydrogens. 
However, the two hydrogens were included in the final formula.
;
_vrf_PLAT041_C1                  
;
RESPONSE: 
The oxygen atoms are isolated because it could not find electron 
density to locate hydrogens.
;
_vrf_PLAT042_C1                  
;
RESPONSE: 
The oxygen atoms are isolated because it could not find electron 
density to locate hydrogens.
;
_vrf_PLAT005_C1                  
;
RESPONSE: 
Due to our version of the refinement program, the data is
attached individually to the structure deposit.
;
_vrf_PLAT043_C1                  
;
RESPONSE:
The difference refers to the existence of hydrogen atoms
relating to water molecules. Their existence is proven
by complementary techniques.
;
_vrf_PLAT790_C1                  
;
RESPONSE:
The entire molecule was evaluated in relation to the center of gravity
within the boundaries of the unit cell. The water molecule
is best positioned at a distance from the hydrogen bond of the
parent molecule.
;
_vrf_PLAT002_C1                  
;
RESPONSE: 
The angles of the water molecules can be justified by
location of hydrogens on the Fourier map.
;
_vrf_PLAT213_C1                  
;
RESPONSE:
Although the indicators are associated with a level C alert, the bond 
distances, torsion distances and bond angles are fully consistent with 
all reports in the literature (cited in the text of the article).
;
_vrf_PLAT794_C1                  
;
RESPONSE:
Absolutely impossible for V-V interactions to exist.
;
_vrf_PLAT260_C1                  
;
RESPONSE:
Even though there was residual (low) density, it was not possible 
to assign hydrogen atoms. In all projections, distances and angles
exceeded the limits set out in the literature.
;
# end Validation Reply Form



_audit_creation_date             2024-05-22T17:55:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 none
;
_chemical_name_common            none
_chemical_formula_moiety         'C32 H22 F3 N3 O4 P V, O'
_chemical_formula_sum            'C32 H24 F3 N3 O5 P V'
_chemical_formula_weight         669.45
_chemical_melting_point          none
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.118(8)
_cell_length_b                   11.742(9)
_cell_length_c                   14.272(12)
_cell_angle_alpha                69.73(3)
_cell_angle_beta                 72.48(3)
_cell_angle_gamma                73.77(3)
_cell_volume                     1487(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5810
_cell_measurement_theta_min      2.355
_cell_measurement_theta_max      27.045

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blcok
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.118
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_special_details           
;
 none
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS (version 2012/1; Bruker, 2012) was used to perform the
        numerical absorption correction based on the indexed faces
        of the crystal.
;
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Montel type 2-dim beam shaping X ray optics'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       '2° φ & ω scans'
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_number            44357
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             7172
_reflns_number_gt                5744
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker Instrument Service v4.2.7'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond (version 3.2i; Crystal Impact GbR'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0753P)²+1.0846P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         7172
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.53
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V V 0.44477(4) 0.92164(3) 0.79944(3) 0.03474(12) Uani 1 1 d . . .
P P 0.84871(6) 0.22436(5) 0.79243(4) 0.03115(14) Uani 1 1 d . . .
O1 O 0.56953(18) 0.77641(15) 0.85905(13) 0.0431(4) Uani 1 1 d . . .
F3 F 1.3174(2) 0.4307(2) 0.78880(17) 0.0788(6) Uani 1 1 d . . .
O2 O 0.39050(18) 1.04002(14) 0.67337(12) 0.0411(4) Uani 1 1 d . . .
O4 O 0.5190(2) 1.01956(17) 0.81528(16) 0.0597(5) Uani 1 1 d . . .
F1 F 0.6171(3) 0.4322(2) 0.42454(17) 0.0934(7) Uani 1 1 d . . .
N1 N 0.45298(18) 0.81127(16) 0.70385(13) 0.0319(4) Uani 1 1 d . . .
N2 N 0.39325(19) 0.87510(17) 0.61906(14) 0.0359(4) Uani 1 1 d . . .
C2 C 0.5589(2) 0.61045(19) 0.80049(16) 0.0311(4) Uani 1 1 d . . .
F2 F 1.0770(3) -0.31279(16) 0.86146(18) 0.1003(8) Uani 1 1 d . . .
O3 O 0.29201(19) 0.91773(16) 0.87894(13) 0.0488(4) Uani 1 1 d . . .
C28 C 0.9772(2) 0.4178(2) 0.76774(19) 0.0408(5) Uani 1 1 d . . .
H28 H 0.8925 0.4705 0.756 0.049 Uiso 1 1 calc R . .
C27 C 0.9940(2) 0.2895(2) 0.78365(16) 0.0324(4) Uani 1 1 d . . .
C5 C 0.6953(2) 0.4443(2) 0.95167(17) 0.0417(5) Uani 1 1 d . . .
H5 H 0.7409 0.3895 1.0025 0.05 Uiso 1 1 calc R . .
C32 C 1.1239(2) 0.2114(2) 0.79696(19) 0.0408(5) Uani 1 1 d . . .
H32 H 1.1359 0.1271 0.806 0.049 Uiso 1 1 calc R . .
N3 N 0.1814(3) 1.2901(2) 0.4517(2) 0.0581(6) Uani 1 1 d . . .
C21 C 0.9071(2) 0.0592(2) 0.81483(18) 0.0362(5) Uani 1 1 d . . .
C6 C 0.6636(3) 0.5704(2) 0.94280(17) 0.0417(5) Uani 1 1 d . . .
H6 H 0.688 0.5982 0.9878 0.05 Uiso 1 1 calc R . .
C7 C 0.4922(2) 0.6919(2) 0.71896(16) 0.0331(4) Uani 1 1 d . . .
H7 H 0.4762 0.6576 0.6746 0.04 Uiso 1 1 calc R . .
C15 C 0.7887(2) 0.2856(2) 0.67547(17) 0.0340(4) Uani 1 1 d . . .
C20 C 0.6814(3) 0.2364(2) 0.6700(2) 0.0465(6) Uani 1 1 d . . .
H20 H 0.6488 0.1711 0.7237 0.056 Uiso 1 1 calc R . .
C3 C 0.5920(2) 0.4814(2) 0.81194(16) 0.0326(4) Uani 1 1 d . . .
H3 H 0.567 0.4521 0.7682 0.039 Uiso 1 1 calc R . .
C8 C 0.3630(2) 0.9935(2) 0.61216(16) 0.0346(4) Uani 1 1 d . . .
C22 C 0.9924(3) 0.0131(2) 0.7341(2) 0.0443(5) Uani 1 1 d . . .
H22 H 1.0118 0.0675 0.6686 0.053 Uiso 1 1 calc R . .
C4 C 0.6603(2) 0.3981(2) 0.88626(16) 0.0357(5) Uani 1 1 d . . .
C16 C 0.8376(3) 0.3834(3) 0.59527(19) 0.0470(6) Uani 1 1 d . . .
H16 H 0.9095 0.4155 0.599 0.056 Uiso 1 1 calc R . .
C31 C 1.2344(3) 0.2593(3) 0.7968(2) 0.0507(6) Uani 1 1 d . . .
H31 H 1.3216 0.2085 0.8045 0.061 Uiso 1 1 calc R . .
C9 C 0.2935(2) 1.0802(2) 0.52943(17) 0.0366(5) Uani 1 1 d . . .
C14 C 0.7015(2) 0.2600(2) 0.89555(17) 0.0400(5) Uani 1 1 d . . .
H14A H 0.6206 0.2317 0.8948 0.048 Uiso 1 1 calc R . .
H14B H 0.7272 0.2153 0.9608 0.048 Uiso 1 1 calc R . .
C29 C 1.0868(3) 0.4648(2) 0.7696(2) 0.0500(6) Uani 1 1 d . . .
H29 H 1.0764 0.5489 0.7609 0.06 Uiso 1 1 calc R . .
C30 C 1.2121(3) 0.3841(3) 0.7849(2) 0.0503(6) Uani 1 1 d . . .
C11 C 0.2035(3) 1.1244(3) 0.3820(2) 0.0599(7) Uani 1 1 d . . .
H11 H 0.1877 1.1001 0.3315 0.072 Uiso 1 1 calc R . .
C19 C 0.6242(3) 0.2849(3) 0.5851(3) 0.0577(7) Uani 1 1 d . . .
H19 H 0.5531 0.2529 0.5799 0.069 Uiso 1 1 calc R . .
C1 C 0.5952(2) 0.6561(2) 0.86679(16) 0.0347(4) Uani 1 1 d . . .
C23 C 1.0493(3) -0.1127(2) 0.7494(2) 0.0505(6) Uani 1 1 d . . .
H23 H 1.1065 -0.143 0.6952 0.061 Uiso 1 1 calc R . .
C26 C 0.8780(4) -0.0220(2) 0.9119(2) 0.0635(8) Uani 1 1 d . . .
H26 H 0.8208 0.0071 0.9667 0.076 Uiso 1 1 calc R . .
C13 C 0.2494(3) 1.2065(2) 0.5223(2) 0.0457(6) Uani 1 1 d . . .
H13 H 0.2685 1.2344 0.5695 0.055 Uiso 1 1 calc R . .
C25 C 0.9357(5) -0.1487(3) 0.9270(2) 0.0799(11) Uani 1 1 d . . .
H25 H 0.9172 -0.2042 0.992 0.096 Uiso 1 1 calc R . .
C17 C 0.7794(4) 0.4328(3) 0.5102(2) 0.0611(8) Uani 1 1 d . . .
H17 H 0.8106 0.4985 0.4563 0.073 Uiso 1 1 calc R . .
C24 C 1.0188(4) -0.1900(3) 0.8459(3) 0.0618(8) Uani 1 1 d . . .
C18 C 0.6751(4) 0.3823(3) 0.5077(2) 0.0594(7) Uani 1 1 d . . .
C12 C 0.1608(3) 1.2462(3) 0.3836(3) 0.0623(8) Uani 1 1 d . . .
H12 H 0.1142 1.3017 0.3336 0.075 Uiso 1 1 calc R . .
C10 C 0.2701(3) 1.0392(2) 0.4567(2) 0.0477(6) Uani 1 1 d . . .
H10 H 0.2986 0.9563 0.4581 0.057 Uiso 1 1 calc R . .
O5 O 0.4172(5) 1.1518(5) 0.9626(3) 0.1634(19) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
V O3 1.621(2) . ?
V O4 1.644(2) . ?
V O1 1.914(2) . ?
V O2 1.976(2) . ?
V N1 2.155(2) . ?
P C15 1.791(3) . ?
P C27 1.793(2) . ?
P C21 1.804(3) . ?
P C14 1.821(2) . ?
O1 C1 1.334(3) . ?
F3 C30 1.348(3) . ?
O2 C8 1.304(3) . ?
F1 C18 1.357(3) . ?
N1 C7 1.304(3) . ?
N1 N2 1.396(3) . ?
N2 C8 1.312(3) . ?
C2 C1 1.411(3) . ?
C2 C3 1.419(3) . ?
C2 C7 1.436(3) . ?
F2 C24 1.363(3) . ?
C28 C29 1.381(3) . ?
C28 C27 1.411(3) . ?
C27 C32 1.400(3) . ?
C5 C6 1.393(4) . ?
C5 C4 1.396(4) . ?
C32 C31 1.385(4) . ?
N3 C12 1.335(4) . ?
N3 C13 1.344(3) . ?
C21 C26 1.382(4) . ?
C21 C22 1.392(3) . ?
C6 C1 1.405(3) . ?
C15 C16 1.392(3) . ?
C15 C20 1.397(3) . ?
C20 C19 1.374(4) . ?
C3 C4 1.379(3) . ?
C8 C9 1.480(3) . ?
C22 C23 1.392(4) . ?
C4 C14 1.525(3) . ?
C16 C17 1.381(4) . ?
C31 C30 1.376(4) . ?
C9 C10 1.387(4) . ?
C9 C13 1.401(3) . ?
C29 C30 1.380(4) . ?
C11 C12 1.379(5) . ?
C11 C10 1.381(4) . ?
C19 C18 1.380(4) . ?
C23 C24 1.361(4) . ?
C26 C25 1.403(4) . ?
C25 C24 1.362(5) . ?
C17 C18 1.362(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
O3 V O4 108.93(12) . . ?
O3 V O1 105.63(10) . . ?
O4 V O1 95.27(11) . . ?
O3 V O2 101.26(10) . . ?
O4 V O2 92.79(10) . . ?
O1 V O2 147.59(7) . . ?
O3 V N1 104.64(10) . . ?
O4 V N1 145.77(10) . . ?
O1 V N1 81.86(9) . . ?
O2 V N1 74.04(9) . . ?
C15 P C27 111.12(11) . . ?
C15 P C21 107.90(11) . . ?
C27 P C21 108.72(11) . . ?
C15 P C14 108.19(12) . . ?
C27 P C14 110.06(12) . . ?
C21 P C14 110.84(11) . . ?
C1 O1 V 135.98(15) . . ?
C8 O2 V 116.66(15) . . ?
C7 N1 N2 115.08(18) . . ?
C7 N1 V 129.49(15) . . ?
N2 N1 V 115.03(14) . . ?
C8 N2 N1 108.05(18) . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 C7 121.6(2) . . ?
C3 C2 C7 118.59(19) . . ?
C29 C28 C27 119.9(2) . . ?
C32 C27 C28 119.7(2) . . ?
C32 C27 P 119.45(18) . . ?
C28 C27 P 120.78(17) . . ?
C6 C5 C4 121.7(2) . . ?
C31 C32 C27 120.1(2) . . ?
C12 N3 C13 115.5(3) . . ?
C26 C21 C22 119.1(2) . . ?
C26 C21 P 121.45(19) . . ?
C22 C21 P 119.22(18) . . ?
C5 C6 C1 120.8(2) . . ?
N1 C7 C2 123.5(2) . . ?
C16 C15 C20 120.2(2) . . ?
C16 C15 P 122.85(18) . . ?
C20 C15 P 116.80(18) . . ?
C19 C20 C15 119.7(2) . . ?
C4 C3 C2 121.8(2) . . ?
O2 C8 N2 124.3(2) . . ?
O2 C8 C9 117.8(2) . . ?
N2 C8 C9 118.0(2) . . ?
C23 C22 C21 121.3(2) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C14 121.7(2) . . ?
C5 C4 C14 120.3(2) . . ?
C17 C16 C15 120.1(2) . . ?
C30 C31 C32 118.4(2) . . ?
C10 C9 C13 117.9(2) . . ?
C10 C9 C8 121.3(2) . . ?
C13 C9 C8 120.8(2) . . ?
C4 C14 P 112.51(15) . . ?
C30 C29 C28 118.4(2) . . ?
F3 C30 C31 118.7(3) . . ?
F3 C30 C29 117.9(3) . . ?
C31 C30 C29 123.4(2) . . ?
C12 C11 C10 118.9(3) . . ?
C20 C19 C18 118.2(2) . . ?
O1 C1 C6 119.2(2) . . ?
O1 C1 C2 122.82(19) . . ?
C6 C1 C2 118.0(2) . . ?
C24 C23 C22 118.0(3) . . ?
C21 C26 C25 119.3(3) . . ?
N3 C13 C9 124.3(3) . . ?
C24 C25 C26 119.7(3) . . ?
C18 C17 C16 117.9(3) . . ?
C23 C24 F2 118.1(3) . . ?
C23 C24 C25 122.5(3) . . ?
F2 C24 C25 119.4(3) . . ?
F1 C18 C17 117.6(3) . . ?
F1 C18 C19 118.5(3) . . ?
C17 C18 C19 123.8(3) . . ?
N3 C12 C11 124.8(3) . . ?
C11 C10 C9 118.5(3) . . ?

# END of CIF
####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 2367126'
loop_
_audit_author_name
_audit_author_address
'Davi Back'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;

_audit_creation_date             2024-05-07T07:59:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H25 F3 N2 O5 P V, C H 4 O, H 2 O'
_chemical_formula_sum            'C38 H31 F3 N2 O7 P V'
_chemical_formula_weight         766.56
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc



#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   11.288(4)
_cell_length_b                   20.111(7)
_cell_length_c                   15.857(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.698(10)
_cell_angle_gamma                90
_cell_volume                     3466(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.668
_cell_measurement_theta_max      24.839

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_special_details           
;
 none
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS (version 2012/1; Bruker, 2012) was used to perform the
        numerical absorption correction based on the indexed faces
        of the crystal.
;
_exptl_absorpt_correction_T_min  0.87621
_exptl_absorpt_correction_T_max  0.93111

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Montel type 2-dim beam shaping X ray optics'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       '2° φ & ω scans'
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_number            25487
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_full        24.84
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             3144
_reflns_number_gt                2961
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker Instrument Service v4.2.7'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond (version 3.2i; Crystal Impact GbR'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0646P)²+1.2101P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         3144
_refine_ls_number_parameters     471
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_restrained_S_all      1.28
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.4
_refine_diff_density_rms         0.118

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1749(7) 0.5835(4) 0.5061(5) 0.052(2) Uani 1 1 d . . .
C2 C 0.1673(6) 0.5153(4) 0.4878(5) 0.0455(19) Uani 1 1 d . . .
C3 C 0.1751(6) 0.4928(4) 0.4050(5) 0.051(2) Uani 1 1 d . . .
H3 H 0.1698 0.4465 0.3925 0.061 Uiso 1 1 calc R . .
C4 C 0.1900(7) 0.5364(5) 0.3425(5) 0.055(2) Uani 1 1 d . . .
C5 C 0.1992(7) 0.6040(5) 0.3629(5) 0.062(2) Uani 1 1 d . . .
H5 H 0.2112 0.6347 0.3204 0.074 Uiso 1 1 calc R . .
C6 C 0.1913(8) 0.6273(4) 0.4421(5) 0.064(2) Uani 1 1 d . . .
H6 H 0.197 0.6738 0.4537 0.077 Uiso 1 1 calc R . .
C7 C 0.1478(6) 0.4675(4) 0.5505(6) 0.048(2) Uani 1 1 d . . .
H7 H 0.1402 0.4221 0.5335 0.058 Uiso 1 1 calc R . .
C8 C 0.1066(6) 0.4490(4) 0.7509(5) 0.0426(19) Uani 1 1 d . . .
C9 C 0.0850(6) 0.4002(3) 0.8150(5) 0.0434(19) Uani 1 1 d . . .
C10 C 0.0767(7) 0.3314(4) 0.7981(6) 0.059(2) Uani 1 1 d . . .
C11 C 0.0487(8) 0.2874(4) 0.8561(7) 0.073(3) Uani 1 1 d . . .
H11 H 0.0422 0.2413 0.8427 0.087 Uiso 1 1 calc R . .
C12 C 0.0300(8) 0.3101(4) 0.9342(7) 0.068(3) Uani 1 1 d . . .
C13 C -0.0019(9) 0.2668(5) 0.9967(8) 0.089(3) Uani 1 1 d . . .
H13 H -0.0093 0.2203 0.986 0.106 Uiso 1 1 calc R . .
C14 C -0.0214(9) 0.2922(6) 1.0709(8) 0.094(3) Uani 1 1 d . . .
H14 H -0.0447 0.2629 1.1106 0.112 Uiso 1 1 calc R . .
C15 C -0.0085(8) 0.3602(6) 1.0912(6) 0.080(3) Uani 1 1 d . . .
H15 H -0.0212 0.3763 1.1444 0.096 Uiso 1 1 calc R . .
C16 C 0.0222(8) 0.4023(5) 1.0346(6) 0.069(2) Uani 1 1 d . . .
H16 H 0.0307 0.4483 1.0485 0.083 Uiso 1 1 calc R . .
C17 C 0.0420(7) 0.3800(4) 0.9551(6) 0.055(2) Uani 1 1 d . . .
C18 C 0.0683(6) 0.4224(4) 0.8928(5) 0.048(2) Uani 1 1 d . . .
H18 H 0.075 0.4687 0.9049 0.057 Uiso 1 1 calc R . .
C19 C 0.1980(7) 0.5142(5) 0.2529(5) 0.068(3) Uani 1 1 d . . .
H19A H 0.1727 0.5515 0.2113 0.082 Uiso 1 1 calc R . .
H19B H 0.139 0.4773 0.2326 0.082 Uiso 1 1 calc R . .
C20 C 0.4597(6) 0.5466(4) 0.3056(5) 0.047(2) Uani 1 1 d . . .
C21 C 0.4848(7) 0.5533(4) 0.3967(5) 0.048(2) Uani 1 1 d . . .
H21 H 0.4459 0.5246 0.4285 0.058 Uiso 1 1 calc R . .
C22 C 0.5646(8) 0.6008(4) 0.4401(5) 0.059(2) Uani 1 1 d . . .
H22 H 0.582 0.6052 0.5019 0.071 Uiso 1 1 calc R . .
C23 C 0.6187(8) 0.6417(4) 0.3930(6) 0.061(2) Uani 1 1 d . . .
C24 C 0.5979(8) 0.6371(4) 0.3049(6) 0.065(2) Uani 1 1 d . . .
H24 H 0.6386 0.6661 0.2745 0.078 Uiso 1 1 calc R . .
C25 C 0.5179(8) 0.5904(4) 0.2610(5) 0.059(2) Uani 1 1 d . . .
H25 H 0.5011 0.5874 0.1991 0.071 Uiso 1 1 calc R . .
C26 C 0.3503(7) 0.4784(4) 0.1386(5) 0.058(2) Uani 1 1 d . . .
C27 C 0.3078(8) 0.5296(5) 0.0792(6) 0.068(2) Uani 1 1 d . . .
H27 H 0.2761 0.569 0.0981 0.082 Uiso 1 1 calc R . .
C28 C 0.3112(8) 0.5238(5) -0.0066(6) 0.072(3) Uani 1 1 d . . .
H28 H 0.2835 0.5585 -0.0478 0.086 Uiso 1 1 calc R . .
C29 C 0.3563(8) 0.4657(7) -0.0295(6) 0.076(3) Uani 1 1 d . . .
C30 C 0.3979(9) 0.4147(6) 0.0254(7) 0.085(3) Uani 1 1 d . . .
H30 H 0.4282 0.3754 0.0052 0.101 Uiso 1 1 calc R . .
C31 C 0.3957(8) 0.4206(5) 0.1121(6) 0.077(3) Uani 1 1 d . . .
H31 H 0.4249 0.3856 0.1526 0.093 Uiso 1 1 calc R . .
C32 C 0.3863(7) 0.4082(4) 0.3022(5) 0.050(2) Uani 1 1 d . . .
C33 C 0.2940(9) 0.3611(6) 0.2994(6) 0.074(3) Uani 1 1 d . . .
H33 H 0.2101 0.3723 0.2743 0.088 Uiso 1 1 calc R . .
C34 C 0.3250(13) 0.2988(7) 0.3329(8) 0.095(4) Uani 1 1 d . . .
H34 H 0.263 0.2666 0.3312 0.114 Uiso 1 1 calc R . .
C35 C 0.4472(14) 0.2833(5) 0.3690(7) 0.085(3) Uani 1 1 d . . .
C36 C 0.5408(9) 0.3277(4) 0.3729(6) 0.071(3) Uani 1 1 d . . .
H36 H 0.6244 0.3156 0.3973 0.086 Uiso 1 1 calc R . .
C37 C 0.5083(8) 0.3905(4) 0.3400(5) 0.059(2) Uani 1 1 d . . .
H37 H 0.5711 0.4227 0.3432 0.07 Uiso 1 1 calc R . .
C38 C 0.3661(18) 0.7305(7) 0.8812(11) 0.175(7) Uani 1 1 d . . .
H38A H 0.4321 0.6973 0.8918 0.262 Uiso 1 1 calc R . .
H38B H 0.3049 0.7171 0.9115 0.262 Uiso 1 1 calc R . .
H38C H 0.4008 0.7738 0.9033 0.262 Uiso 1 1 calc R . .
F1 F 0.6989(5) 0.6887(3) 0.4357(4) 0.1024(18) Uani 1 1 d . . .
F2 F 0.3622(4) 0.4602(3) -0.1143(3) 0.0977(19) Uani 1 1 d . . .
F3 F 0.4765(7) 0.2220(3) 0.4024(4) 0.124(2) Uani 1 1 d . . .
N1 N 0.1400(5) 0.4823(3) 0.6285(4) 0.0409(15) Uani 1 1 d . . .
N2 N 0.1235(5) 0.4275(3) 0.6781(4) 0.0453(16) Uani 1 1 d . . .
O1 O 0.1652(6) 0.6076(3) 0.5813(4) 0.0727(17) Uani 1 1 d . . .
O2 O 0.1051(4) 0.5116(2) 0.7703(3) 0.0454(13) Uani 1 1 d . . .
O3 O 0.0963(5) 0.3058(2) 0.7229(4) 0.0766(18) Uani 1 1 d . . .
H3A H 0.1127 0.3368 0.6925 0.115 Uiso 1 1 calc R . .
O4 O 0.0318(7) 0.6260(3) 0.6923(5) 0.103(2) Uani 1 1 d . . .
O5 O 0.2678(7) 0.6046(4) 0.7529(4) 0.122(3) Uani 1 1 d . . .
O6 O 0.318(3) 0.7344(7) 0.8033(8) 0.391(17) Uani 1 1 d . . .
H6A H 0.2436 0.7226 0.793 0.586 Uiso 1 1 calc R . .
O7 O 0.2659(7) 0.8251(4) 0.6706(5) 0.130(3) Uani 1 1 d . . .
P P 0.34964(18) 0.48674(11) 0.25064(13) 0.0531(7) Uani 1 1 d . . .
V V 0.14295(12) 0.57775(6) 0.68952(8) 0.0481(5) Uani 1 1 d . . .
H7A H 0.2831 0.7846 0.7124 0.05 Uiso 1 1 d D . .
H7B H 0.2599 0.8052 0.6019 0.05 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.319(9) . ?
C1 C6 1.394(11) . ?
C1 C2 1.399(10) . ?
C2 C3 1.413(10) . ?
C2 C7 1.442(11) . ?
C3 C4 1.368(11) . ?
C4 C5 1.394(11) . ?
C4 C19 1.515(11) . ?
C5 C6 1.367(11) . ?
C7 N1 1.299(9) . ?
C8 N2 1.295(9) . ?
C8 O2 1.296(8) . ?
C8 C9 1.479(10) . ?
C9 C18 1.372(10) . ?
C9 C10 1.408(10) . ?
C10 O3 1.371(9) . ?
C10 C11 1.373(11) . ?
C11 C12 1.389(12) . ?
C12 C13 1.437(12) . ?
C12 C17 1.441(11) . ?
C13 C14 1.354(14) . ?
C14 C15 1.403(14) . ?
C15 C16 1.346(12) . ?
C16 C17 1.412(11) . ?
C17 C18 1.397(10) . ?
C19 P 1.808(8) . ?
C20 C25 1.399(11) . ?
C20 C21 1.402(10) . ?
C20 P 1.779(8) . ?
C21 C22 1.363(11) . ?
C22 C23 1.362(11) . ?
C23 C24 1.355(11) . ?
C23 F1 1.357(9) . ?
C24 C25 1.358(11) . ?
C26 C31 1.380(11) . ?
C26 C27 1.390(11) . ?
C26 P 1.787(8) . ?
C27 C28 1.377(11) . ?
C28 C29 1.362(13) . ?
C29 C30 1.345(13) . ?
C29 F2 1.370(9) . ?
C30 C31 1.387(12) . ?
C32 C37 1.392(10) . ?
C32 C33 1.400(12) . ?
C32 P 1.775(8) . ?
C33 C34 1.369(14) . ?
C34 C35 1.378(15) . ?
C35 F3 1.348(11) . ?
C35 C36 1.371(13) . ?
C36 C37 1.379(11) . ?
C38 O6 1.210(17) . ?
N1 N2 1.395(8) . ?
N1 V 2.145(5) . ?
O1 V 1.898(5) . ?
O2 V 1.973(5) . ?
O4 V 1.595(6) . ?
O5 V 1.588(6) . ?

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 C1 C6 119.0(7) . . ?
O1 C1 C2 122.3(7) . . ?
C6 C1 C2 118.7(7) . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 C7 121.5(7) . . ?
C3 C2 C7 119.0(7) . . ?
C4 C3 C2 121.2(8) . . ?
C3 C4 C5 118.3(7) . . ?
C3 C4 C19 122.6(8) . . ?
C5 C4 C19 119.0(8) . . ?
C6 C5 C4 121.9(8) . . ?
C5 C6 C1 120.4(8) . . ?
N1 C7 C2 124.5(7) . . ?
N2 C8 O2 123.4(7) . . ?
N2 C8 C9 118.9(7) . . ?
O2 C8 C9 117.7(7) . . ?
C18 C9 C10 118.2(7) . . ?
C18 C9 C8 119.4(7) . . ?
C10 C9 C8 122.4(7) . . ?
O3 C10 C11 117.4(7) . . ?
O3 C10 C9 121.1(8) . . ?
C11 C10 C9 121.4(8) . . ?
C10 C11 C12 120.2(8) . . ?
C11 C12 C13 122.8(9) . . ?
C11 C12 C17 119.9(8) . . ?
C13 C12 C17 117.3(9) . . ?
C14 C13 C12 120.0(9) . . ?
C13 C14 C15 122.4(9) . . ?
C16 C15 C14 119.3(10) . . ?
C15 C16 C17 121.7(9) . . ?
C18 C17 C16 123.5(8) . . ?
C18 C17 C12 117.2(8) . . ?
C16 C17 C12 119.2(8) . . ?
C9 C18 C17 123.0(7) . . ?
C4 C19 P 113.9(5) . . ?
C25 C20 C21 117.9(7) . . ?
C25 C20 P 122.7(6) . . ?
C21 C20 P 119.3(6) . . ?
C22 C21 C20 120.7(7) . . ?
C23 C22 C21 118.6(8) . . ?
C24 C23 F1 117.9(8) . . ?
C24 C23 C22 123.1(8) . . ?
F1 C23 C22 119.0(8) . . ?
C23 C24 C25 118.7(8) . . ?
C24 C25 C20 121.0(7) . . ?
C31 C26 C27 120.4(8) . . ?
C31 C26 P 118.9(7) . . ?
C27 C26 P 120.7(6) . . ?
C28 C27 C26 120.6(8) . . ?
C29 C28 C27 116.7(9) . . ?
C30 C29 C28 124.9(8) . . ?
C30 C29 F2 118.2(10) . . ?
C28 C29 F2 116.9(11) . . ?
C29 C30 C31 118.6(9) . . ?
C26 C31 C30 118.8(9) . . ?
C37 C32 C33 118.8(8) . . ?
C37 C32 P 120.4(6) . . ?
C33 C32 P 120.6(7) . . ?
C34 C33 C32 119.8(9) . . ?
C33 C34 C35 119.4(10) . . ?
F3 C35 C36 118.2(12) . . ?
F3 C35 C34 118.8(11) . . ?
C36 C35 C34 122.9(10) . . ?
C35 C36 C37 117.2(9) . . ?
C36 C37 C32 121.9(8) . . ?
C7 N1 N2 114.2(6) . . ?
C7 N1 V 129.7(5) . . ?
N2 N1 V 116.2(4) . . ?
C8 N2 N1 108.3(6) . . ?
C1 O1 V 139.8(5) . . ?
C8 O2 V 118.8(4) . . ?
C32 P C20 109.3(3) . . ?
C32 P C26 108.2(4) . . ?
C20 P C26 111.1(4) . . ?
C32 P C19 111.5(4) . . ?
C20 P C19 108.9(4) . . ?
C26 P C19 107.9(4) . . ?
O5 V O4 110.2(5) . . ?
O5 V O1 98.8(3) . . ?
O4 V O1 97.5(3) . . ?
O5 V O2 97.4(3) . . ?
O4 V O2 94.7(3) . . ?
O1 V O2 154.9(2) . . ?
O5 V N1 119.5(4) . . ?
O4 V N1 129.8(3) . . ?
O1 V N1 82.3(2) . . ?
O2 V N1 73.1(2) . . ?

# END of CIF
####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 2367125'
loop_
_audit_author_name
_audit_author_address
'Davi Back'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;

_audit_creation_date             2024-05-07T08:55:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H22 F3 N3 O4 P V, C H4 O'
_chemical_formula_sum            'C66 H52 F6 N6 O10 P2 V2'

_chemical_formula_weight         1366.96
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1



#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.696(4)
_cell_length_b                   14.852(4)
_cell_length_c                   16.796(4)
_cell_angle_alpha                111.604(7)
_cell_angle_beta                 91.134(8)
_cell_angle_gamma                111.054(8)
_cell_volume                     3131.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5713
_cell_measurement_theta_min      2.387
_cell_measurement_theta_max      26.247

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       tabular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_special_details           
;
 none
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS (version 2012/1; Bruker, 2012) was used to perform the
        numerical absorption correction based on the indexed faces
        of the crystal.
;
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.97

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Montel type 2-dim beam shaping X ray optics'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       '2° φ & ω scans'
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.1901
_diffrn_reflns_number            43401
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_full        26.91
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             13490
_reflns_number_gt                8435
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker Instrument Service v4.2.7'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond (version 3.2i; Crystal Impact GbR'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0564P)²+1.4239P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         13490
_refine_ls_number_parameters     833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.165
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 1.10592(7) 0.55414(7) 0.77045(6) 0.0288(3) Uani 1 1 d . . .
V2 V -0.22863(7) -0.04814(8) 0.62388(6) 0.0366(3) Uani 1 1 d . . .
P1 P 0.17310(11) 0.42376(12) 1.04650(9) 0.0306(4) Uani 1 1 d . . .
P2 P 0.61607(11) 0.26735(12) 0.38277(9) 0.0324(4) Uani 1 1 d . . .
F1 F 0.0909(4) 0.0602(4) 1.1368(3) 0.0959(16) Uani 1 1 d . . .
F2 F 0.3714(3) 0.8225(3) 1.3529(2) 0.0696(12) Uani 1 1 d . . .
F3 F 0.4585(3) 0.4135(4) 0.8070(3) 0.0830(14) Uani 1 1 d . . .
F4 F 0.4642(5) 0.5035(4) 0.6719(4) 0.139(2) Uani 1 1 d . . .
F5 F 0.5931(3) -0.1428(3) 0.3635(3) 0.0750(13) Uani 1 1 d . . .
F6 F 0.3497(3) 0.2399(4) 0.1029(3) 0.0849(14) Uani 1 1 d . . .
O1 O -0.1920(3) 0.0249(3) 0.7468(3) 0.0601(14) Uani 1 1 d . . .
O7 O 1.2012(3) 0.5266(3) 0.7481(3) 0.0473(11) Uani 1 1 d . . .
O8 O 1.0706(3) 0.5275(3) 0.8523(2) 0.0449(11) Uani 1 1 d . . .
O9 O -0.1787(8) -0.3175(6) 0.5406(7) 0.161(4) Uani 1 1 d . . .
H9A H -0.1852 -0.2616 0.5709 0.241 Uiso 1 1 calc R . .
O10 O 1.5486(5) 1.2697(5) 0.9541(5) 0.102(2) Uani 1 1 d . . .
H10A H 1.4979 1.2167 0.9487 0.153 Uiso 1 1 calc R . .
N1 N -0.1047(3) 0.0861(3) 0.6268(3) 0.0280(11) Uani 1 1 d . . .
O2 O -0.2015(3) -0.0837(3) 0.5035(2) 0.0490(12) Uani 1 1 d . . .
O3 O -0.3341(3) -0.0429(3) 0.6079(3) 0.0536(12) Uani 1 1 d . . .
O4 O -0.2460(4) -0.1634(3) 0.6213(3) 0.0617(13) Uani 1 1 d . . .
O5 O 1.0101(3) 0.4354(3) 0.6773(3) 0.0546(13) Uani 1 1 d . . .
O6 O 1.1853(3) 0.7060(3) 0.8397(3) 0.0472(11) Uani 1 1 d . . .
N2 N -0.0796(3) 0.0813(3) 0.5460(3) 0.0322(11) Uani 1 1 d . . .
N3 N -0.0977(4) -0.0834(4) 0.2209(3) 0.0452(13) Uani 1 1 d . . .
N4 N 1.0503(3) 0.6378(3) 0.7163(3) 0.0306(11) Uani 1 1 d . . .
N5 N 1.0978(3) 0.7489(3) 0.7564(3) 0.0361(12) Uani 1 1 d . . .
N6 N 1.3771(5) 1.0924(5) 0.9380(4) 0.0720(19) Uani 1 1 d . . .
C1 C -0.1345(4) 0.1200(5) 0.8046(4) 0.0389(15) Uani 1 1 d . . .
C2 C -0.0628(4) 0.1941(4) 0.7808(3) 0.0291(13) Uani 1 1 d . . .
C11 C -0.0420(5) 0.0094(5) 0.2844(4) 0.0463(17) Uani 1 1 d . . .
H11 H 0.007 0.0595 0.2691 0.056 Uiso 1 1 calc R . .
C12 C -0.1644(5) -0.1510(5) 0.2451(4) 0.0449(16) Uani 1 1 d . . .
H12 H -0.2055 -0.2175 0.2011 0.054 Uiso 1 1 calc R . .
C13 C -0.1788(4) -0.1321(5) 0.3290(4) 0.0409(16) Uani 1 1 d . . .
H13 H -0.2272 -0.1849 0.3421 0.049 Uiso 1 1 calc R . .
C14 C 0.0607(4) 0.4236(4) 1.0008(3) 0.0355(14) Uani 1 1 d . . .
H14A H 0.024 0.4449 1.0483 0.043 Uiso 1 1 calc R . .
H14B H 0.0787 0.4772 0.9758 0.043 Uiso 1 1 calc R . .
C15 C 0.1478(4) 0.3149(4) 1.0757(3) 0.0329(14) Uani 1 1 d . . .
C16 C 0.1513(5) 0.3266(5) 1.1618(4) 0.0447(16) Uani 1 1 d . . .
H16 H 0.168 0.3946 1.2067 0.054 Uiso 1 1 calc R . .
C17 C 0.1311(5) 0.2410(6) 1.1830(4) 0.059(2) Uani 1 1 d . . .
H17 H 0.1334 0.2488 1.2418 0.071 Uiso 1 1 calc R . .
C18 C 0.1078(5) 0.1445(6) 1.1165(5) 0.0541(19) Uani 1 1 d . . .
C19 C 0.1028(5) 0.1286(5) 1.0305(4) 0.0497(17) Uani 1 1 d . . .
H19 H 0.0864 0.0602 0.9863 0.06 Uiso 1 1 calc R . .
C20 C 0.1222(4) 0.2142(4) 1.0098(4) 0.0379(15) Uani 1 1 d . . .
H20 H 0.1182 0.2051 0.9506 0.045 Uiso 1 1 calc R . .
C21 C 0.2308(4) 0.5447(4) 1.1414(3) 0.0328(14) Uani 1 1 d . . .
C22 C 0.1800(5) 0.5995(5) 1.1880(4) 0.061(2) Uani 1 1 d . . .
H22 H 0.1104 0.5735 1.1704 0.074 Uiso 1 1 calc R . .
C23 C 0.2264(5) 0.6923(5) 1.2607(5) 0.065(2) Uani 1 1 d . . .
H23 H 0.1893 0.7286 1.2941 0.078 Uiso 1 1 calc R . .
C24 C 0.3232(5) 0.7291(5) 1.2825(4) 0.0483(17) Uani 1 1 d . . .
C25 C 0.3789(5) 0.6774(7) 1.2407(5) 0.091(3) Uani 1 1 d . . .
H25 H 0.4479 0.7034 1.2611 0.11 Uiso 1 1 calc R . .
C3 C -0.0002(4) 0.2917(4) 0.8448(3) 0.0314(13) Uani 1 1 d . . .
H3 H 0.0486 0.3404 0.8281 0.038 Uiso 1 1 calc R . .
C26 C 0.3317(5) 0.5851(7) 1.1672(5) 0.094(3) Uani 1 1 d . . .
H26 H 0.3695 0.5494 1.1342 0.113 Uiso 1 1 calc R . .
C27 C 0.2571(4) 0.4166(4) 0.9705(3) 0.0272(13) Uani 1 1 d . . .
C28 C 0.3275(4) 0.3765(4) 0.9789(4) 0.0336(14) Uani 1 1 d . . .
H28 H 0.3285 0.3498 1.0222 0.04 Uiso 1 1 calc R . .
C29 C 0.3964(4) 0.3761(5) 0.9233(4) 0.0416(16) Uani 1 1 d . . .
H29 H 0.4449 0.3489 0.9274 0.05 Uiso 1 1 calc R . .
C30 C 0.3919(5) 0.4166(5) 0.8618(4) 0.0439(16) Uani 1 1 d . . .
C31 C 0.3237(4) 0.4563(5) 0.8528(4) 0.0424(16) Uani 1 1 d . . .
H31 H 0.3231 0.4827 0.8092 0.051 Uiso 1 1 calc R . .
C32 C 0.2564(4) 0.4573(4) 0.9076(3) 0.0332(14) Uani 1 1 d . . .
H32 H 0.209 0.4857 0.903 0.04 Uiso 1 1 calc R . .
C33 C 0.9511(4) 0.4153(4) 0.6075(4) 0.0359(14) Uani 1 1 d . . .
C34 C 0.9313(4) 0.4948(4) 0.5937(3) 0.0281(13) Uani 1 1 d . . .
C35 C 0.8629(4) 0.4676(4) 0.5205(3) 0.0298(13) Uani 1 1 d . . .
H35 H 0.8479 0.5213 0.5129 0.036 Uiso 1 1 calc R . .
C36 C 0.8171(4) 0.3658(4) 0.4597(3) 0.0313(14) Uani 1 1 d . . .
C37 C 0.8437(4) 0.2884(4) 0.4707(4) 0.0360(14) Uani 1 1 d . . .
H37 H 0.8174 0.2187 0.427 0.043 Uiso 1 1 calc R . .
C38 C 0.9067(4) 0.3117(4) 0.5431(4) 0.0405(15) Uani 1 1 d . . .
H38 H 0.9208 0.2571 0.5501 0.049 Uiso 1 1 calc R . .
C39 C 0.9821(4) 0.6034(4) 0.6496(3) 0.0299(13) Uani 1 1 d . . .
H39 H 0.9651 0.6535 0.6373 0.036 Uiso 1 1 calc R . .
C40 C 1.1667(4) 0.7738(4) 0.8190(4) 0.0325(14) Uani 1 1 d . . .
C41 C 1.2354(4) 0.8865(5) 0.8647(4) 0.0395(15) Uani 1 1 d . . .
C42 C 1.3185(6) 0.9147(5) 0.9217(5) 0.079(3) Uani 1 1 d . . .
H42 H 1.3289 0.8636 0.9376 0.095 Uiso 1 1 calc R . .
C43 C 1.3865(7) 1.0167(6) 0.9556(6) 0.106(4) Uani 1 1 d . . .
H43 H 1.444 1.0338 0.9942 0.127 Uiso 1 1 calc R . .
C44 C 1.2949(6) 1.0666(6) 0.8873(5) 0.072(2) Uani 1 1 d . . .
H44 H 1.2844 1.1208 0.8764 0.086 Uiso 1 1 calc R . .
C45 C 1.2223(5) 0.9654(5) 0.8486(5) 0.0560(19) Uani 1 1 d . . .
H45 H 1.1647 0.951 0.8115 0.067 Uiso 1 1 calc R . .
C46 C 0.7446(4) 0.3381(4) 0.3805(4) 0.0350(14) Uani 1 1 d . . .
H46A H 0.7632 0.2947 0.3281 0.042 Uiso 1 1 calc R . .
H46B H 0.7513 0.404 0.3746 0.042 Uiso 1 1 calc R . .
C47 C 0.5779(4) 0.3393(5) 0.4782(4) 0.0379(15) Uani 1 1 d . . .
C48 C 0.6214(5) 0.4488(5) 0.5152(4) 0.0488(17) Uani 1 1 d . . .
H48 H 0.6765 0.4852 0.4945 0.059 Uiso 1 1 calc R . .
C49 C 0.5847(7) 0.5040(6) 0.5816(5) 0.070(2) Uani 1 1 d . . .
H49 H 0.6143 0.5788 0.6082 0.084 Uiso 1 1 calc R . .
C50 C 0.5044(8) 0.4488(7) 0.6085(5) 0.082(3) Uani 1 1 d . . .
C51 C 0.4586(7) 0.3406(7) 0.5726(5) 0.080(3) Uani 1 1 d . . .
H51 H 0.4022 0.305 0.5924 0.096 Uiso 1 1 calc R . .
C52 C 0.4973(5) 0.2854(5) 0.5071(4) 0.0532(18) Uani 1 1 d . . .
H52 H 0.4685 0.2106 0.4819 0.064 Uiso 1 1 calc R . .
C53 C 0.6003(4) 0.1404(5) 0.3784(4) 0.0357(14) Uani 1 1 d . . .
C54 C 0.6184(5) 0.1259(5) 0.4529(4) 0.0430(16) Uani 1 1 d . . .
H54 H 0.6325 0.1826 0.508 0.052 Uiso 1 1 calc R . .
C55 C 0.6163(5) 0.0304(5) 0.4484(4) 0.0494(18) Uani 1 1 d . . .
H55 H 0.6287 0.0205 0.4997 0.059 Uiso 1 1 calc R . .
C56 C 0.5957(5) -0.0490(5) 0.3682(5) 0.0511(18) Uani 1 1 d . . .
C57 C 0.5762(6) -0.0392(6) 0.2927(5) 0.068(2) Uani 1 1 d . . .
H57 H 0.5613 -0.0968 0.238 0.082 Uiso 1 1 calc R . .
C58 C 0.5785(6) 0.0564(5) 0.2979(4) 0.059(2) Uani 1 1 d . . .
H58 H 0.5652 0.0651 0.2462 0.071 Uiso 1 1 calc R . .
C59 C 0.5392(4) 0.2507(5) 0.2899(4) 0.0376(15) Uani 1 1 d . . .
C60 C 0.4377(5) 0.2010(6) 0.2816(5) 0.066(2) Uani 1 1 d . . .
H60 H 0.4122 0.1702 0.3212 0.079 Uiso 1 1 calc R . .
C61 C 0.3732(5) 0.1946(7) 0.2186(5) 0.076(3) Uani 1 1 d . . .
H61 H 0.3037 0.1596 0.2133 0.091 Uiso 1 1 calc R . .
C62 C 0.4120(5) 0.2402(6) 0.1635(4) 0.0558(19) Uani 1 1 d . . .
C63 C 0.5110(5) 0.2861(5) 0.1663(4) 0.0489(17) Uani 1 1 d . . .
H63 H 0.5351 0.3135 0.1245 0.059 Uiso 1 1 calc R . .
C64 C 0.5768(4) 0.2925(4) 0.2307(4) 0.0398(15) Uani 1 1 d . . .
H64 H 0.6462 0.3251 0.234 0.048 Uiso 1 1 calc R . .
C65 C -0.1741(8) -0.3256(9) 0.4454(7) 0.119(4) Uani 1 1 d . . .
H65A H -0.1168 -0.2657 0.4455 0.179 Uiso 1 1 calc R . .
H65B H -0.2349 -0.3248 0.4212 0.179 Uiso 1 1 calc R . .
H65C H -0.1678 -0.3915 0.4097 0.179 Uiso 1 1 calc R . .
C66 C 1.6343(9) 1.2440(9) 0.9512(9) 0.142(5) Uani 1 1 d . . .
H66A H 1.6645 1.262 1.0105 0.212 Uiso 1 1 calc R . .
H66B H 1.6823 1.2839 0.9245 0.212 Uiso 1 1 calc R . .
H66C H 1.6144 1.1683 0.9168 0.212 Uiso 1 1 calc R . .
C4 C -0.0073(4) 0.3188(4) 0.9312(3) 0.0320(14) Uani 1 1 d . . .
C5 C -0.0810(5) 0.2466(5) 0.9543(4) 0.0499(18) Uani 1 1 d . . .
H5 H -0.0887 0.2648 1.0135 0.06 Uiso 1 1 calc R . .
C6 C -0.1426(5) 0.1496(5) 0.8925(4) 0.0549(19) Uani 1 1 d . . .
H6 H -0.1916 0.1018 0.91 0.066 Uiso 1 1 calc R . .
C7 C -0.0508(4) 0.1719(4) 0.6921(3) 0.0300(13) Uani 1 1 d . . .
H7 H 0.0005 0.224 0.6805 0.036 Uiso 1 1 calc R . .
C8 C -0.1344(4) -0.0103(5) 0.4869(4) 0.0346(14) Uani 1 1 d . . .
C9 C -0.1213(4) -0.0342(4) 0.3952(3) 0.0331(14) Uani 1 1 d . . .
C10 C -0.0510(4) 0.0375(5) 0.3712(4) 0.0379(15) Uani 1 1 d . . .
H10 H -0.0094 0.1051 0.4135 0.046 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
V1 O7 1.609(4) . ?
V1 O8 1.612(4) . ?
V1 O5 1.907(4) . ?
V1 O6 1.981(4) . ?
V1 N4 2.138(5) . ?
V2 O3 1.602(4) . ?
V2 O4 1.622(4) . ?
V2 O1 1.902(4) . ?
V2 O2 1.982(4) . ?
V2 N1 2.147(4) . ?
P1 C15 1.775(6) . ?
P1 C27 1.795(5) . ?
P1 C21 1.798(5) . ?
P1 C14 1.807(6) . ?
P2 C53 1.788(6) . ?
P2 C59 1.793(6) . ?
P2 C47 1.798(6) . ?
P2 C46 1.812(6) . ?
F1 C18 1.356(7) . ?
F2 C24 1.370(6) . ?
F3 C30 1.357(7) . ?
F4 C50 1.370(8) . ?
F5 C56 1.353(7) . ?
F6 C62 1.352(7) . ?
O1 C1 1.322(7) . ?
O9 C65 1.564(12) . ?
O10 C66 1.439(11) . ?
N1 C7 1.291(6) . ?
N1 N2 1.396(6) . ?
O2 C8 1.304(7) . ?
O5 C33 1.316(6) . ?
O6 C40 1.288(6) . ?
N2 C8 1.292(7) . ?
N3 C12 1.321(8) . ?
N3 C11 1.334(7) . ?
N4 C39 1.300(6) . ?
N4 N5 1.413(6) . ?
N5 C40 1.294(7) . ?
N6 C44 1.311(9) . ?
N6 C43 1.312(10) . ?
C1 C6 1.398(8) . ?
C1 C2 1.411(8) . ?
C2 C3 1.399(7) . ?
C2 C7 1.432(7) . ?
C11 C10 1.384(8) . ?
C12 C13 1.369(8) . ?
C13 C9 1.398(7) . ?
C14 C4 1.511(7) . ?
C15 C16 1.389(8) . ?
C15 C20 1.402(8) . ?
C16 C17 1.377(9) . ?
C17 C18 1.368(9) . ?
C18 C19 1.372(9) . ?
C19 C20 1.374(8) . ?
C21 C22 1.350(8) . ?
C21 C26 1.375(9) . ?
C22 C23 1.381(8) . ?
C23 C24 1.314(9) . ?
C24 C25 1.354(9) . ?
C25 C26 1.386(9) . ?
C3 C4 1.372(7) . ?
C27 C28 1.395(7) . ?
C27 C32 1.398(7) . ?
C28 C29 1.391(8) . ?
C29 C30 1.383(8) . ?
C30 C31 1.364(8) . ?
C31 C32 1.364(8) . ?
C33 C34 1.407(8) . ?
C33 C38 1.411(7) . ?
C34 C35 1.406(7) . ?
C34 C39 1.425(7) . ?
C35 C36 1.374(7) . ?
C36 C37 1.409(8) . ?
C36 C46 1.516(7) . ?
C37 C38 1.368(7) . ?
C40 C41 1.490(8) . ?
C41 C42 1.368(9) . ?
C41 C45 1.370(8) . ?
C42 C43 1.369(10) . ?
C44 C45 1.386(9) . ?
C47 C52 1.381(8) . ?
C47 C48 1.390(8) . ?
C48 C49 1.370(9) . ?
C49 C50 1.367(11) . ?
C50 C51 1.375(11) . ?
C51 C52 1.378(9) . ?
C53 C54 1.381(8) . ?
C53 C58 1.393(8) . ?
C54 C55 1.382(8) . ?
C55 C56 1.362(9) . ?
C56 C57 1.366(9) . ?
C57 C58 1.378(9) . ?
C59 C64 1.381(8) . ?
C59 C60 1.384(8) . ?
C60 C61 1.360(9) . ?
C61 C62 1.359(9) . ?
C62 C63 1.358(9) . ?
C63 C64 1.388(8) . ?
C4 C5 1.401(8) . ?
C5 C6 1.377(8) . ?
C8 C9 1.481(7) . ?
C9 C10 1.381(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
O7 V1 O8 109.1(2) . . ?
O7 V1 O5 98.0(2) . . ?
O8 V1 O5 100.6(2) . . ?
O7 V1 O6 94.1(2) . . ?
O8 V1 O6 95.48(19) . . ?
O5 V1 O6 155.46(17) . . ?
O7 V1 N4 125.6(2) . . ?
O8 V1 N4 124.5(2) . . ?
O5 V1 N4 82.02(17) . . ?
O6 V1 N4 73.59(17) . . ?
O3 V2 O4 108.9(2) . . ?
O3 V2 O1 101.4(2) . . ?
O4 V2 O1 96.0(2) . . ?
O3 V2 O2 98.6(2) . . ?
O4 V2 O2 93.7(2) . . ?
O1 V2 O2 153.50(18) . . ?
O3 V2 N1 114.3(2) . . ?
O4 V2 N1 136.2(2) . . ?
O1 V2 N1 82.42(16) . . ?
O2 V2 N1 73.57(16) . . ?
C15 P1 C27 107.8(3) . . ?
C15 P1 C21 109.7(3) . . ?
C27 P1 C21 109.1(3) . . ?
C15 P1 C14 111.3(3) . . ?
C27 P1 C14 111.2(3) . . ?
C21 P1 C14 107.7(3) . . ?
C53 P2 C59 109.0(3) . . ?
C53 P2 C47 110.9(3) . . ?
C59 P2 C47 107.5(3) . . ?
C53 P2 C46 108.8(3) . . ?
C59 P2 C46 109.4(3) . . ?
C47 P2 C46 111.2(3) . . ?
C1 O1 V2 138.4(4) . . ?
C7 N1 N2 114.8(4) . . ?
C7 N1 V2 129.6(4) . . ?
N2 N1 V2 115.5(3) . . ?
C8 O2 V2 118.0(3) . . ?
C33 O5 V1 138.8(4) . . ?
C40 O6 V1 118.5(3) . . ?
C8 N2 N1 109.0(4) . . ?
C12 N3 C11 115.9(5) . . ?
C39 N4 N5 113.7(4) . . ?
C39 N4 V1 130.5(4) . . ?
N5 N4 V1 115.7(3) . . ?
C40 N5 N4 108.2(4) . . ?
C44 N6 C43 116.1(6) . . ?
O1 C1 C6 120.3(5) . . ?
O1 C1 C2 122.0(5) . . ?
C6 C1 C2 117.6(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 C7 118.4(5) . . ?
C1 C2 C7 121.7(5) . . ?
N3 C11 C10 124.4(6) . . ?
N3 C12 C13 124.7(6) . . ?
C12 C13 C9 119.2(6) . . ?
C4 C14 P1 114.5(4) . . ?
C16 C15 C20 119.2(5) . . ?
C16 C15 P1 121.9(5) . . ?
C20 C15 P1 118.9(4) . . ?
C17 C16 C15 120.9(6) . . ?
C18 C17 C16 117.8(6) . . ?
F1 C18 C17 118.3(6) . . ?
F1 C18 C19 118.1(7) . . ?
C17 C18 C19 123.6(6) . . ?
C18 C19 C20 118.3(6) . . ?
C19 C20 C15 120.2(6) . . ?
C22 C21 C26 118.0(6) . . ?
C22 C21 P1 123.1(5) . . ?
C26 C21 P1 118.9(5) . . ?
C21 C22 C23 121.8(6) . . ?
C24 C23 C22 118.4(6) . . ?
C23 C24 C25 123.3(6) . . ?
C23 C24 F2 119.6(6) . . ?
C25 C24 F2 117.1(6) . . ?
C24 C25 C26 117.7(7) . . ?
C4 C3 C2 121.8(5) . . ?
C21 C26 C25 120.7(7) . . ?
C28 C27 C32 120.4(5) . . ?
C28 C27 P1 118.9(4) . . ?
C32 C27 P1 120.5(4) . . ?
C29 C28 C27 119.3(5) . . ?
C30 C29 C28 117.9(6) . . ?
F3 C30 C31 119.4(6) . . ?
F3 C30 C29 117.0(6) . . ?
C31 C30 C29 123.6(6) . . ?
C32 C31 C30 118.6(6) . . ?
C31 C32 C27 120.2(6) . . ?
O5 C33 C34 122.1(5) . . ?
O5 C33 C38 119.9(5) . . ?
C34 C33 C38 118.0(5) . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 C39 118.6(5) . . ?
C33 C34 C39 121.9(5) . . ?
C36 C35 C34 122.1(5) . . ?
C35 C36 C37 117.7(5) . . ?
C35 C36 C46 121.4(5) . . ?
C37 C36 C46 120.8(5) . . ?
C38 C37 C36 121.4(5) . . ?
C37 C38 C33 121.1(6) . . ?
N4 C39 C34 123.8(5) . . ?
O6 C40 N5 123.9(5) . . ?
O6 C40 C41 117.4(5) . . ?
N5 C40 C41 118.4(5) . . ?
C42 C41 C45 116.9(6) . . ?
C42 C41 C40 120.5(6) . . ?
C45 C41 C40 122.5(5) . . ?
C41 C42 C43 119.8(7) . . ?
N6 C43 C42 124.0(7) . . ?
N6 C44 C45 124.3(7) . . ?
C41 C45 C44 118.7(6) . . ?
C36 C46 P2 114.8(4) . . ?
C52 C47 C48 120.7(6) . . ?
C52 C47 P2 119.1(5) . . ?
C48 C47 P2 119.7(5) . . ?
C49 C48 C47 119.8(7) . . ?
C50 C49 C48 118.3(7) . . ?
C49 C50 F4 118.7(8) . . ?
C49 C50 C51 123.5(7) . . ?
F4 C50 C51 117.8(8) . . ?
C50 C51 C52 117.9(8) . . ?
C51 C52 C47 119.8(7) . . ?
C54 C53 C58 119.0(6) . . ?
C54 C53 P2 121.3(5) . . ?
C58 C53 P2 119.5(5) . . ?
C53 C54 C55 121.1(6) . . ?
C56 C55 C54 117.8(6) . . ?
F5 C56 C55 118.1(6) . . ?
F5 C56 C57 118.5(6) . . ?
C55 C56 C57 123.4(6) . . ?
C56 C57 C58 118.2(7) . . ?
C57 C58 C53 120.4(6) . . ?
C64 C59 C60 119.1(5) . . ?
C64 C59 P2 122.7(4) . . ?
C60 C59 P2 118.0(5) . . ?
C61 C60 C59 122.2(6) . . ?
C62 C61 C60 117.4(6) . . ?
F6 C62 C63 118.3(6) . . ?
F6 C62 C61 118.9(6) . . ?
C63 C62 C61 122.8(6) . . ?
C62 C63 C64 119.6(6) . . ?
C59 C64 C63 118.7(6) . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 C14 122.1(5) . . ?
C5 C4 C14 119.7(5) . . ?
C6 C5 C4 121.0(5) . . ?
C5 C6 C1 121.3(6) . . ?
N1 C7 C2 124.6(5) . . ?
N2 C8 O2 123.4(5) . . ?
N2 C8 C9 119.0(5) . . ?
O2 C8 C9 117.6(5) . . ?
C10 C9 C13 117.0(5) . . ?
C10 C9 C8 122.0(5) . . ?
C13 C9 C8 121.0(5) . . ?
C9 C10 C11 118.9(5) . . ?

# END of CIF
