# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2282951'
loop_
_audit_author_name
_audit_author_address
'Alex Andrews P'
;IISER TVM
India
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H16 F6 N4 S'
_chemical_formula_sum            'C27 H16 F6 N4 S'
_chemical_formula_weight         542.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   9.1911(17)
_cell_length_b                   9.8765(19)
_cell_length_c                   13.755(3)
_cell_angle_alpha                81.801(7)
_cell_angle_beta                 74.954(6)
_cell_angle_gamma                79.844(6)
_cell_volume                     1180.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4871
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      23.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.525
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            4157
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4157
_reflns_number_gt                2851
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0565P)²+0.0464P] 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         4157
_refine_ls_number_parameters     398
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4553(2) 0.43052(19) 0.35418(14) 0.0396(5) Uani 1 1 d . . . . .
C2 C 0.3419(2) 0.38117(19) 0.54045(13) 0.0385(5) Uani 1 1 d . . . . .
C3 C 0.2256(2) 0.4926(2) 0.55663(15) 0.0537(6) Uani 1 1 d . . . . .
H3 H 0.223003 0.567895 0.505432 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1146(2) 0.4957(3) 0.64521(17) 0.0615(6) Uani 1 1 d . . . . .
H4 H 0.034728 0.571646 0.654128 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1184(2) 0.3900(3) 0.72069(17) 0.0635(6) Uani 1 1 d . . . . .
H5 H 0.041075 0.391813 0.781837 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2344(2) 0.2816(2) 0.70752(15) 0.0512(5) Uani 1 1 d . . . . .
H6 H 0.235994 0.209358 0.760967 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3508(2) 0.2721(2) 0.61895(13) 0.0387(5) Uani 1 1 d . . . . .
C8 C 0.4733(2) 0.15095(19) 0.61135(13) 0.0382(5) Uani 1 1 d . . . . .
C9 C 0.4728(2) 0.0407(2) 0.68898(15) 0.0532(6) Uani 1 1 d . . . . .
H9 H 0.393805 0.043545 0.749290 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5848(2) -0.0689(2) 0.67739(16) 0.0543(6) Uani 1 1 d . . . . .
H10 H 0.583901 -0.142314 0.730212 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7016(2) -0.07632(19) 0.58934(14) 0.0418(5) Uani 1 1 d . . . . .
C12 C 0.6981(2) 0.03700(18) 0.51572(13) 0.0351(4) Uani 1 1 d . . . . .
C13 C 0.8183(2) 0.03752(18) 0.42385(13) 0.0359(4) Uani 1 1 d . . . . .
C14 C 0.9297(2) 0.1471(2) 0.27167(15) 0.0496(5) Uani 1 1 d . . . . .
H14 H 0.929707 0.225213 0.222579 0.059 Uiso 1 1 calc R U . . .
C15 C 1.0511(2) 0.0398(2) 0.25320(15) 0.0523(5) Uani 1 1 d . . . . .
H15 H 1.130285 0.044741 0.193174 0.063 Uiso 1 1 calc R U . . .
C16 C 1.0534(2) -0.0717(2) 0.32300(16) 0.0504(5) Uani 1 1 d . . . . .
H16 H 1.133903 -0.146881 0.311895 0.061 Uiso 1 1 calc R U . . .
C17 C 0.9362(2) -0.07570(19) 0.41187(14) 0.0404(5) Uani 1 1 d . . . . .
C18 C 0.9327(2) -0.1902(2) 0.48812(17) 0.0503(5) Uani 1 1 d . . . . .
H18 H 1.011199 -0.267291 0.478761 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8202(2) -0.1906(2) 0.57289(17) 0.0504(5) Uani 1 1 d . . . . .
H19 H 0.819795 -0.268120 0.622494 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6278(2) 0.4050(2) 0.18382(13) 0.0403(5) Uani 1 1 d . . . . .
C21 C 0.6319(2) 0.5381(2) 0.13573(15) 0.0458(5) Uani 1 1 d . . . . .
H21 H 0.597507 0.615479 0.173846 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6863(2) 0.5572(2) 0.03205(16) 0.0499(5) Uani 1 1 d . . . . .
C23 C 0.7047(4) 0.7002(3) -0.0185(2) 0.0737(7) Uani 1 1 d . . . . .
C24 C 0.7340(2) 0.4471(2) -0.02542(16) 0.0561(6) Uani 1 1 d . . . . .
H24 H 0.768121 0.461968 -0.096934 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7311(2) 0.3142(2) 0.02309(15) 0.0518(5) Uani 1 1 d . . . . .
C26 C 0.7869(4) 0.1930(3) -0.0368(2) 0.0742(8) Uani 1 1 d . . . . .
C27 C 0.6782(2) 0.2943(2) 0.12693(14) 0.0460(5) Uani 1 1 d . . . . .
H27 H 0.676567 0.202869 0.159616 0.055 Uiso 1 1 calc R U . . .
N1 N 0.45297(17) 0.37349(16) 0.44987(11) 0.0408(4) Uani 1 1 d . . . . .
H1 H 0.538690 0.321153 0.456161 0.049 Uiso 1 1 calc R U . . .
N2 N 0.58396(18) 0.37670(16) 0.28981(11) 0.0452(4) Uani 1 1 d . . . . .
H2 H 0.648083 0.316664 0.317628 0.054 Uiso 1 1 calc R U . . .
N3 N 0.81483(17) 0.14779(16) 0.35253(11) 0.0422(4) Uani 1 1 d . . . . .
N4 N 0.58560(16) 0.14662(15) 0.52786(11) 0.0363(4) Uani 1 1 d . . . . .
S1 S 0.32035(6) 0.54396(6) 0.31421(4) 0.0595(2) Uani 1 1 d . . . . .
F1 F 0.7466(11) 0.2115(7) -0.1222(4) 0.107(3) Uani 0.637(13) 1 d D . P A 1
F2 F 0.9370(7) 0.1689(8) -0.0621(7) 0.125(3) Uani 0.637(13) 1 d D . P A 1
F3 F 0.7430(10) 0.0788(7) 0.0108(5) 0.110(3) Uani 0.637(13) 1 d D . P A 1
F4 F 0.6445(13) 0.7353(10) -0.0928(8) 0.127(4) Uani 0.637(13) 1 d D . P A 1
F5 F 0.8525(10) 0.7114(12) -0.0533(10) 0.154(4) Uani 0.637(13) 1 d D . P A 1
F6 F 0.6536(17) 0.7982(6) 0.0452(5) 0.142(4) Uani 0.637(13) 1 d D . P A 1
F3' F 0.6895(15) 0.164(2) -0.0811(18) 0.174(8) Uani 0.363(13) 1 d D . P A 2
F4' F 0.726(3) 0.704(2) -0.1190(12) 0.156(8) Uani 0.363(13) 1 d D . P A 2
F1' F 0.904(3) 0.206(2) -0.1083(16) 0.179(8) Uani 0.363(13) 1 d D . P A 2
F5' F 0.8136(19) 0.7431(15) -0.0087(15) 0.115(6) Uani 0.363(13) 1 d D . P A 2
F6' F 0.5842(12) 0.7864(10) 0.0072(15) 0.118(5) Uani 0.363(13) 1 d D . P A 2
F2' F 0.825(4) 0.0852(17) 0.0181(12) 0.190(9) Uani 0.363(13) 1 d D . P A 2


_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
C1 N1 1.352(2) . ?
C1 N2 1.354(2) . ?
C1 S1 1.6682(18) . ?
C2 C3 1.391(3) . ?
C2 N1 1.393(2) . ?
C2 C7 1.420(2) . ?
C3 C4 1.371(3) . ?
C4 C5 1.366(3) . ?
C5 C6 1.366(3) . ?
C6 C7 1.400(3) . ?
C7 C8 1.487(3) . ?
C8 N4 1.330(2) . ?
C8 C9 1.412(2) . ?
C9 C10 1.352(3) . ?
C10 C11 1.396(3) . ?
C11 C12 1.400(2) . ?
C11 C19 1.423(3) . ?
C12 N4 1.355(2) . ?
C12 C13 1.447(2) . ?
C13 N3 1.360(2) . ?
C13 C17 1.408(2) . ?
C14 N3 1.320(2) . ?
C14 C15 1.395(3) . ?
C15 C16 1.355(3) . ?
C16 C17 1.405(3) . ?
C17 C18 1.427(3) . ?
C18 C19 1.343(3) . ?
C20 C27 1.379(3) . ?
C20 C21 1.387(2) . ?
C20 N2 1.409(2) . ?
C21 C22 1.381(3) . ?
C22 C24 1.377(3) . ?
C22 C23 1.500(3) . ?
C23 F5' 1.199(10) . ?
C23 F4 1.263(8) . ?
C23 F6' 1.275(9) . ?
C23 F5 1.337(9) . ?
C23 F6 1.339(6) . ?
C23 F4' 1.341(16) . ?
C24 C25 1.386(3) . ?
C25 C27 1.382(3) . ?
C25 C26 1.490(3) . ?
C26 F2' 1.266(16) . ?
C26 F1' 1.267(11) . ?
C26 F3' 1.294(11) . ?
C26 F3 1.295(7) . ?
C26 F1 1.301(6) . ?
C26 F2 1.318(7) . ?

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
N1 C1 N2 109.98(15) . . ?
N1 C1 S1 127.58(14) . . ?
N2 C1 S1 122.36(14) . . ?
C3 C2 N1 122.22(17) . . ?
C3 C2 C7 119.54(17) . . ?
N1 C2 C7 118.23(16) . . ?
C4 C3 C2 121.1(2) . . ?
C5 C4 C3 120.3(2) . . ?
C4 C5 C6 119.5(2) . . ?
C5 C6 C7 123.1(2) . . ?
C6 C7 C2 116.42(17) . . ?
C6 C7 C8 119.49(17) . . ?
C2 C7 C8 124.08(16) . . ?
N4 C8 C9 119.47(17) . . ?
N4 C8 C7 118.37(15) . . ?
C9 C8 C7 122.16(17) . . ?
C10 C9 C8 119.92(19) . . ?
C9 C10 C11 121.30(18) . . ?
C10 C11 C12 116.35(17) . . ?
C10 C11 C19 123.33(18) . . ?
C12 C11 C19 120.32(18) . . ?
N4 C12 C11 122.03(17) . . ?
N4 C12 C13 118.85(15) . . ?
C11 C12 C13 119.12(16) . . ?
N3 C13 C17 122.19(17) . . ?
N3 C13 C12 119.02(15) . . ?
C17 C13 C12 118.78(16) . . ?
N3 C14 C15 124.62(19) . . ?
C16 C15 C14 118.34(19) . . ?
C15 C16 C17 119.77(18) . . ?
C16 C17 C13 117.81(17) . . ?
C16 C17 C18 122.24(17) . . ?
C13 C17 C18 119.94(18) . . ?
C19 C18 C17 120.98(18) . . ?
C18 C19 C11 120.81(18) . . ?
C27 C20 C21 119.21(17) . . ?
C27 C20 N2 117.81(17) . . ?
C21 C20 N2 122.83(18) . . ?
C22 C21 C20 119.50(19) . . ?
C24 C22 C21 121.56(19) . . ?
C24 C22 C23 119.0(2) . . ?
C21 C22 C23 119.3(2) . . ?
F5' C23 F6' 110.8(9) . . ?
F4 C23 F5 106.6(6) . . ?
F4 C23 F6 108.0(6) . . ?
F5 C23 F6 103.4(6) . . ?
F5' C23 F4' 103.9(10) . . ?
F6' C23 F4' 103.7(8) . . ?
F5' C23 C22 114.5(6) . . ?
F4 C23 C22 114.8(5) . . ?
F6' C23 C22 112.2(4) . . ?
F5 C23 C22 110.0(5) . . ?
F6 C23 C22 113.3(3) . . ?
F4' C23 C22 110.9(9) . . ?
C22 C24 C25 118.72(19) . . ?
C27 C25 C24 120.0(2) . . ?
C27 C25 C26 120.1(2) . . ?
C24 C25 C26 119.9(2) . . ?
F2' C26 F1' 105.0(11) . . ?
F2' C26 F3' 107.4(10) . . ?
F1' C26 F3' 103.7(9) . . ?
F3 C26 F1 107.2(5) . . ?
F3 C26 F2 106.0(6) . . ?
F1 C26 F2 105.0(4) . . ?
F2' C26 C25 111.2(8) . . ?
F1' C26 C25 114.5(6) . . ?
F3' C26 C25 114.2(6) . . ?
F3 C26 C25 113.9(4) . . ?
F1 C26 C25 112.9(3) . . ?
F2 C26 C25 111.2(4) . . ?
C20 C27 C25 120.96(18) . . ?
C1 N1 C2 132.74(15) . . ?
C1 N2 C20 127.99(15) . . ?
C14 N3 C13 117.24(16) . . ?
C8 N4 C12 120.91(15) . . ?

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
N1 C2 C3 C4 177.82(19) . . . . ?
C7 C2 C3 C4 -3.5(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C2 -1.2(3) . . . . ?
C5 C6 C7 C8 179.5(2) . . . . ?
C3 C2 C7 C6 3.2(3) . . . . ?
N1 C2 C7 C6 -178.04(16) . . . . ?
C3 C2 C7 C8 -177.60(18) . . . . ?
N1 C2 C7 C8 1.2(3) . . . . ?
C6 C7 C8 N4 -177.68(17) . . . . ?
C2 C7 C8 N4 3.2(3) . . . . ?
C6 C7 C8 C9 3.1(3) . . . . ?
C2 C7 C8 C9 -176.10(18) . . . . ?
N4 C8 C9 C10 -0.9(3) . . . . ?
C7 C8 C9 C10 178.33(19) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
C9 C10 C11 C19 -178.8(2) . . . . ?
C10 C11 C12 N4 -1.6(3) . . . . ?
C19 C11 C12 N4 178.81(17) . . . . ?
C10 C11 C12 C13 178.31(16) . . . . ?
C19 C11 C12 C13 -1.3(3) . . . . ?
N4 C12 C13 N3 0.0(2) . . . . ?
C11 C12 C13 N3 -179.89(15) . . . . ?
N4 C12 C13 C17 179.24(16) . . . . ?
C11 C12 C13 C17 -0.6(3) . . . . ?
N3 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C13 1.0(3) . . . . ?
C15 C16 C17 C18 -179.85(19) . . . . ?
N3 C13 C17 C16 0.5(3) . . . . ?
C12 C13 C17 C16 -178.70(16) . . . . ?
N3 C13 C17 C18 -178.69(17) . . . . ?
C12 C13 C17 C18 2.1(3) . . . . ?
C16 C17 C18 C19 179.21(18) . . . . ?
C13 C17 C18 C19 -1.6(3) . . . . ?
C17 C18 C19 C11 -0.4(3) . . . . ?
C10 C11 C19 C18 -177.73(19) . . . . ?
C12 C11 C19 C18 1.8(3) . . . . ?
C27 C20 C21 C22 0.0(3) . . . . ?
N2 C20 C21 C22 175.47(17) . . . . ?
C20 C21 C22 C24 1.3(3) . . . . ?
C20 C21 C22 C23 -174.1(2) . . . . ?
C24 C22 C23 F5' -99.4(13) . . . . ?
C21 C22 C23 F5' 76.2(13) . . . . ?
C24 C22 C23 F4 55.1(7) . . . . ?
C21 C22 C23 F4 -129.3(7) . . . . ?
C24 C22 C23 F6' 133.3(12) . . . . ?
C21 C22 C23 F6' -51.1(13) . . . . ?
C24 C22 C23 F5 -65.1(8) . . . . ?
C21 C22 C23 F5 110.5(7) . . . . ?
C24 C22 C23 F6 179.7(8) . . . . ?
C21 C22 C23 F6 -4.7(9) . . . . ?
C24 C22 C23 F4' 17.8(13) . . . . ?
C21 C22 C23 F4' -166.6(13) . . . . ?
C21 C22 C24 C25 -2.0(3) . . . . ?
C23 C22 C24 C25 173.5(2) . . . . ?
C22 C24 C25 C27 1.3(3) . . . . ?
C22 C24 C25 C26 -178.0(2) . . . . ?
C27 C25 C26 F2' -21.5(18) . . . . ?
C24 C25 C26 F2' 157.8(17) . . . . ?
C27 C25 C26 F1' -140.4(17) . . . . ?
C24 C25 C26 F1' 38.9(17) . . . . ?
C27 C25 C26 F3' 100.2(14) . . . . ?
C24 C25 C26 F3' -80.5(14) . . . . ?
C27 C25 C26 F3 17.8(6) . . . . ?
C24 C25 C26 F3 -162.9(5) . . . . ?
C27 C25 C26 F1 140.4(6) . . . . ?
C24 C25 C26 F1 -40.3(7) . . . . ?
C27 C25 C26 F2 -101.8(5) . . . . ?
C24 C25 C26 F2 77.5(5) . . . . ?
C21 C20 C27 C25 -0.6(3) . . . . ?
N2 C20 C27 C25 -176.32(17) . . . . ?
C24 C25 C27 C20 -0.1(3) . . . . ?
C26 C25 C27 C20 179.2(2) . . . . ?
N2 C1 N1 C2 -171.88(18) . . . . ?
S1 C1 N1 C2 4.9(3) . . . . ?
C3 C2 N1 C1 -24.8(3) . . . . ?
C7 C2 N1 C1 156.46(19) . . . . ?
N1 C1 N2 C20 177.89(18) . . . . ?
S1 C1 N2 C20 0.9(3) . . . . ?
C27 C20 N2 C1 -131.7(2) . . . . ?
C21 C20 N2 C1 52.8(3) . . . . ?
C15 C14 N3 C13 2.0(3) . . . . ?
C17 C13 N3 C14 -2.0(3) . . . . ?
C12 C13 N3 C14 177.27(16) . . . . ?
C9 C8 N4 C12 1.0(3) . . . . ?
C7 C8 N4 C12 -178.28(15) . . . . ?
C11 C12 N4 C8 0.3(3) . . . . ?
C13 C12 N4 C8 -179.60(15) . . . . ?

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
C3 H3 S1 0.95 2.58 3.209(2) 124.0 . yes
N1 H1 N4 0.88 1.90 2.586(2) 133.7 . yes
N2 H2 N3 0.88 2.15 3.010(2) 166.3 . yes
C3 H3 S1 0.95 2.58 3.209(2) 124.0 . yes
N1 H1 N4 0.88 1.90 2.586(2) 133.7 . yes
N2 H2 N3 0.88 2.15 3.010(2) 166.3 . yes

_refine_diff_density_max         0.167
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2297048'
loop_
_audit_author_name
_audit_author_address
'Alex Andrews P'
;IISER TVM
India
;
_audit_update_record             
;
2023-09-24 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 F6 N2 S'
_chemical_formula_sum            'C19 H18 F6 N2 S'
_chemical_formula_weight         420.41

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.3638(13)
_cell_length_b                   28.079(4)
_cell_length_c                   8.3943(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.956(5)
_cell_angle_gamma                90
_cell_volume                     1913.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7154
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.460
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.232
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            42523
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3345
_reflns_number_gt                2740
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Br uker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0154P)²+2.1782P] 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         3345
_refine_ls_number_parameters     311
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4370(3) 0.42477(8) 0.8680(3) 0.0229(5) Uani 1 1 d . . . . .
C2 C 0.6302(3) 0.44815(7) 0.6996(3) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.7990(3) 0.45363(8) 0.7479(3) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.849262 0.464377 0.855621 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8948(3) 0.44342(8) 0.6387(3) 0.0245(5) Uani 1 1 d . . . . .
H4 H 1.010768 0.447669 0.672769 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8260(3) 0.42710(7) 0.4805(3) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.6548(3) 0.42341(8) 0.4329(3) 0.0281(5) Uani 1 1 d . . . . .
H6 H 0.603705 0.413273 0.324651 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5581(3) 0.43421(9) 0.5402(3) 0.0291(5) Uani 1 1 d . . . . .
H7 H 0.441597 0.432061 0.504510 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9291(3) 0.41151(8) 0.3619(3) 0.0256(5) Uani 1 1 d . . . . .
C9 C 0.9118(3) 0.35731(9) 0.3394(3) 0.0395(6) Uani 1 1 d . . . . .
H9A H 0.979237 0.346492 0.265776 0.059 Uiso 1 1 calc R U . . .
H9B H 0.796120 0.349245 0.291832 0.059 Uiso 1 1 calc R U . . .
H9C H 0.949017 0.341609 0.446197 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8683(3) 0.43590(10) 0.1950(3) 0.0351(6) Uani 1 1 d . . . . .
H10A H 0.874247 0.470534 0.209680 0.053 Uiso 1 1 calc R U . . .
H10B H 0.754078 0.426513 0.146721 0.053 Uiso 1 1 calc R U . . .
H10C H 0.937879 0.426254 0.121912 0.053 Uiso 1 1 calc R U . . .
C11 C 1.1119(3) 0.42321(10) 0.4266(3) 0.0339(6) Uani 1 1 d . . . . .
H11A H 1.125092 0.457555 0.446092 0.051 Uiso 1 1 calc R U . . .
H11B H 1.172434 0.413491 0.345552 0.051 Uiso 1 1 calc R U . . .
H11C H 1.155229 0.406065 0.529704 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3493(3) 0.33932(8) 0.8305(3) 0.0223(5) Uani 1 1 d . . . . .
C13 C 0.4279(3) 0.29558(8) 0.8364(3) 0.0244(5) Uani 1 1 d . . . . .
H13 H 0.539359 0.294129 0.828980 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3440(3) 0.25395(8) 0.8533(3) 0.0255(5) Uani 1 1 d . . . . .
C15 C 0.1825(3) 0.25543(8) 0.8654(3) 0.0266(5) Uani 1 1 d . . . . .
H15 H 0.125702 0.226958 0.878611 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1046(3) 0.29933(8) 0.8580(3) 0.0245(5) Uani 1 1 d . . . . .
C17 C 0.1858(3) 0.34126(8) 0.8393(3) 0.0237(5) Uani 1 1 d . . . . .
H17 H 0.130128 0.370961 0.832498 0.028 Uiso 1 1 calc R U . . .
C18 C -0.0721(3) 0.30077(9) 0.8653(3) 0.0354(6) Uani 1 1 d . . . . .
C19 C 0.4311(3) 0.20704(9) 0.8589(3) 0.0348(6) Uani 1 1 d . . . . .
N1 N 0.5312(2) 0.45699(6) 0.8139(2) 0.0262(4) Uani 1 1 d . . . . .
H1 H 0.531868 0.486165 0.852385 0.031 Uiso 1 1 calc R U . . .
N2 N 0.4384(2) 0.38019(6) 0.8039(2) 0.0261(4) Uani 1 1 d . . . . .
H2 H 0.503666 0.376317 0.736866 0.031 Uiso 1 1 calc R U . . .
S1 S 0.33112(7) 0.43937(2) 1.00753(7) 0.02721(16) Uani 1 1 d . . . . .
F1 F 0.3550(5) 0.17229(11) 0.9197(9) 0.089(2) Uani 0.654(6) 1 d D U P A 1
F2 F 0.5774(5) 0.20779(14) 0.9734(6) 0.0761(15) Uani 0.654(6) 1 d D U P A 1
F3 F 0.4639(9) 0.1946(2) 0.7284(5) 0.102(3) Uani 0.654(6) 1 d D U P A 1
F4 F -0.1336(6) 0.34294(13) 0.8686(10) 0.092(2) Uani 0.654(6) 1 d D U P A 1
F5 F -0.0921(5) 0.27961(18) 1.0051(5) 0.0691(13) Uani 0.654(6) 1 d D U P A 1
F6 F -0.1669(4) 0.2754(2) 0.7531(6) 0.0834(18) Uani 0.654(6) 1 d D U P A 1
F1' F 0.4899(14) 0.1903(3) 0.9895(7) 0.072(3) Uani 0.346(6) 1 d D U P A 2
F2' F 0.5434(11) 0.2082(3) 0.7724(13) 0.069(3) Uani 0.346(6) 1 d D U P A 2
F3' F 0.3260(6) 0.17385(19) 0.7654(12) 0.059(2) Uani 0.346(6) 1 d D U P A 2
F4' F -0.1321(9) 0.2641(2) 0.9033(18) 0.086(3) Uani 0.346(6) 1 d D U P A 2
F5' F -0.1039(11) 0.3350(3) 0.9522(12) 0.078(3) Uani 0.346(6) 1 d D U P A 2
F6' F -0.1696(8) 0.3137(5) 0.7153(8) 0.088(3) Uani 0.346(6) 1 d D U P A 2


_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
C1 N1 1.348(3) . ?
C1 N2 1.364(3) . ?
C1 S1 1.681(2) . ?
C2 C3 1.380(3) . ?
C2 C7 1.385(3) . ?
C2 N1 1.432(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.394(3) . ?
C5 C8 1.530(3) . ?
C6 C7 1.382(3) . ?
C8 C11 1.530(3) . ?
C8 C10 1.532(3) . ?
C8 C9 1.536(3) . ?
C12 C13 1.388(3) . ?
C12 C17 1.389(3) . ?
C12 N2 1.415(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.380(3) . ?
C14 C19 1.500(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.387(3) . ?
C16 C18 1.494(3) . ?
C18 F4' 1.221(6) . ?
C18 F5' 1.274(7) . ?
C18 F4 1.294(4) . ?
C18 F6 1.289(4) . ?
C18 F5 1.361(4) . ?
C18 F6' 1.373(7) . ?
C19 F1' 1.186(6) . ?
C19 F3 1.242(5) . ?
C19 F2' 1.320(8) . ?
C19 F1 1.332(4) . ?
C19 F2 1.362(4) . ?
C19 F3' 1.387(5) . ?

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
N1 C1 N2 114.94(19) . . ?
N1 C1 S1 121.33(17) . . ?
N2 C1 S1 123.71(17) . . ?
C3 C2 C7 119.4(2) . . ?
C3 C2 N1 120.0(2) . . ?
C7 C2 N1 120.6(2) . . ?
C2 C3 C4 119.8(2) . . ?
C3 C4 C5 121.8(2) . . ?
C4 C5 C6 117.3(2) . . ?
C4 C5 C8 123.1(2) . . ?
C6 C5 C8 119.6(2) . . ?
C7 C6 C5 121.3(2) . . ?
C6 C7 C2 120.3(2) . . ?
C5 C8 C11 112.30(19) . . ?
C5 C8 C10 110.65(19) . . ?
C11 C8 C10 108.14(19) . . ?
C5 C8 C9 108.21(19) . . ?
C11 C8 C9 108.2(2) . . ?
C10 C8 C9 109.3(2) . . ?
C13 C12 C17 119.8(2) . . ?
C13 C12 N2 117.4(2) . . ?
C17 C12 N2 122.6(2) . . ?
C14 C13 C12 120.1(2) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 C19 120.0(2) . . ?
C13 C14 C19 119.3(2) . . ?
C14 C15 C16 118.7(2) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 C18 119.9(2) . . ?
C15 C16 C18 118.7(2) . . ?
C16 C17 C12 119.2(2) . . ?
F4' C18 F5' 109.4(6) . . ?
F4 C18 F6 110.1(4) . . ?
F4 C18 F5 104.4(4) . . ?
F6 C18 F5 101.9(3) . . ?
F4' C18 F6' 105.8(6) . . ?
F5' C18 F6' 99.5(5) . . ?
F4' C18 C16 117.4(4) . . ?
F5' C18 C16 112.9(5) . . ?
F4 C18 C16 115.3(3) . . ?
F6 C18 C16 113.3(2) . . ?
F5 C18 C16 110.6(3) . . ?
F6' C18 C16 110.2(3) . . ?
F1' C19 F2' 109.1(6) . . ?
F3 C19 F1 111.0(4) . . ?
F3 C19 F2 105.9(4) . . ?
F1 C19 F2 99.9(3) . . ?
F1' C19 F3' 108.8(5) . . ?
F2' C19 F3' 98.2(5) . . ?
F1' C19 C14 117.9(4) . . ?
F3 C19 C14 115.4(3) . . ?
F2' C19 C14 111.4(4) . . ?
F1 C19 C14 112.5(2) . . ?
F2 C19 C14 110.8(2) . . ?
F3' C19 C14 109.6(3) . . ?
C1 N1 C2 126.04(18) . . ?
C1 N2 C12 128.86(19) . . ?

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
C7 C2 C3 C4 -2.5(3) . . . . ?
N1 C2 C3 C4 177.7(2) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 2.8(3) . . . . ?
C3 C4 C5 C8 -174.7(2) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C8 C5 C6 C7 175.8(2) . . . . ?
C5 C6 C7 C2 -1.3(4) . . . . ?
C3 C2 C7 C6 3.4(3) . . . . ?
N1 C2 C7 C6 -176.7(2) . . . . ?
C4 C5 C8 C11 -8.9(3) . . . . ?
C6 C5 C8 C11 173.6(2) . . . . ?
C4 C5 C8 C10 -129.9(2) . . . . ?
C6 C5 C8 C10 52.7(3) . . . . ?
C4 C5 C8 C9 110.4(2) . . . . ?
C6 C5 C8 C9 -67.0(3) . . . . ?
C17 C12 C13 C14 -0.8(3) . . . . ?
N2 C12 C13 C14 -176.5(2) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C12 C13 C14 C19 179.8(2) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C19 C14 C15 C16 -179.3(2) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C14 C15 C16 C18 177.9(2) . . . . ?
C15 C16 C17 C12 -1.1(3) . . . . ?
C18 C16 C17 C12 -179.1(2) . . . . ?
C13 C12 C17 C16 1.6(3) . . . . ?
N2 C12 C17 C16 177.0(2) . . . . ?
C17 C16 C18 F4' -170.6(8) . . . . ?
C15 C16 C18 F4' 11.3(9) . . . . ?
C17 C16 C18 F5' -42.0(7) . . . . ?
C15 C16 C18 F5' 140.0(6) . . . . ?
C17 C16 C18 F4 -6.3(5) . . . . ?
C15 C16 C18 F4 175.7(4) . . . . ?
C17 C16 C18 F6 121.9(5) . . . . ?
C15 C16 C18 F6 -56.2(5) . . . . ?
C17 C16 C18 F5 -124.4(3) . . . . ?
C15 C16 C18 F5 57.5(4) . . . . ?
C17 C16 C18 F6' 68.3(7) . . . . ?
C15 C16 C18 F6' -109.7(7) . . . . ?
C15 C14 C19 F1' -82.9(8) . . . . ?
C13 C14 C19 F1' 96.8(8) . . . . ?
C15 C14 C19 F3 111.6(5) . . . . ?
C13 C14 C19 F3 -68.7(5) . . . . ?
C15 C14 C19 F2' 149.9(5) . . . . ?
C13 C14 C19 F2' -30.4(6) . . . . ?
C15 C14 C19 F1 -17.1(5) . . . . ?
C13 C14 C19 F1 162.6(4) . . . . ?
C15 C14 C19 F2 -128.1(3) . . . . ?
C13 C14 C19 F2 51.7(4) . . . . ?
C15 C14 C19 F3' 42.3(6) . . . . ?
C13 C14 C19 F3' -138.0(5) . . . . ?
N2 C1 N1 C2 -0.6(3) . . . . ?
S1 C1 N1 C2 177.96(18) . . . . ?
C3 C2 N1 C1 -117.3(2) . . . . ?
C7 C2 N1 C1 62.9(3) . . . . ?
N1 C1 N2 C12 -177.5(2) . . . . ?
S1 C1 N2 C12 4.0(3) . . . . ?
C13 C12 N2 C1 -143.8(2) . . . . ?
C17 C12 N2 C1 40.6(4) . . . . ?

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
C17 H17 S1 0.95 2.74 3.199(2) 110.8 . yes
N1 H1 S1 0.88 2.53 3.3478(19) 154.3 3_667 yes
C17 H17 S1 0.95 2.74 3.199(2) 110.8 . yes
N1 H1 S1 0.88 2.53 3.3478(19) 154.3 3_667 yes

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2282963'
loop_
_audit_author_name
_audit_author_address
'Alex Andrews P'
;IISER TVM
India
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H44 Cl Cu F12 N6 S'
_chemical_formula_sum            'C57 H44 Cl Cu F12 N6 S'
_chemical_formula_weight         1172.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.904(3)
_cell_length_b                   14.672(3)
_cell_length_c                   14.907(3)
_cell_angle_alpha                80.438(8)
_cell_angle_beta                 84.213(8)
_cell_angle_gamma                66.335(7)
_cell_volume                     2547.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2310
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      17.30

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      1.528
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            66133
_diffrn_reflns_av_unetI/netI     0.2011
_diffrn_reflns_av_R_equivalents  0.2516
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6868
_reflns_number_gt                3470
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0822P)²+7.4169P] 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         6868
_refine_ls_number_parameters     773
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2389
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2602
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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
C1 C 0.5517(7) 0.7790(7) -0.0819(7) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.604172 0.713925 -0.092087 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5098(9) 0.8507(9) -0.1585(7) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.532465 0.834401 -0.218401 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4354(8) 0.9448(8) -0.1440(9) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.405753 0.995350 -0.194180 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4033(8) 0.9662(7) -0.0554(8) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.3244(9) 1.0639(8) -0.0372(10) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.293827 1.116186 -0.086014 0.080 Uiso 1 1 calc R U . . .
C6 C 0.2946(9) 1.0805(8) 0.0482(10) 0.069(4) Uani 1 1 d . . . . .
H6 H 0.240935 1.144898 0.059209 0.082 Uiso 1 1 calc R U . . .
C7 C 0.3398(8) 1.0060(7) 0.1240(9) 0.054(3) Uani 1 1 d . . . . .
C8 C 0.4198(7) 0.9097(7) 0.1084(8) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.4486(7) 0.8904(6) 0.0159(7) 0.042(2) Uani 1 1 d . . . . .
C10 C 0.3132(8) 1.0237(8) 0.2135(10) 0.065(3) Uani 1 1 d . . . . .
H10 H 0.257069 1.086113 0.226961 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3681(8) 0.9509(8) 0.2826(8) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.349525 0.962518 0.344177 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4526(7) 0.8584(7) 0.2622(7) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.3359(7) 0.6481(6) 0.1363(6) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.2756(8) 0.5916(7) 0.1763(6) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.197813 0.612667 0.164437 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3293(9) 0.5050(7) 0.2331(7) 0.056(3) Uani 1 1 d . . . . .
H15 H 0.288228 0.466219 0.261655 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4417(8) 0.4735(7) 0.2492(6) 0.045(2) Uani 1 1 d . . . . .
C17 C 0.4987(8) 0.5334(6) 0.2077(6) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.6171(7) 0.5050(6) 0.2174(6) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.6787(8) 0.4115(6) 0.2691(6) 0.042(2) Uani 1 1 d . . . . .
C20 C 0.6191(9) 0.3529(7) 0.3132(6) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.658603 0.291577 0.350579 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5080(9) 0.3825(7) 0.3030(7) 0.054(3) Uani 1 1 d . . . . .
H21 H 0.471439 0.340528 0.333248 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7953(8) 0.3850(7) 0.2727(6) 0.052(3) Uani 1 1 d . . . . .
H22 H 0.840585 0.324289 0.308247 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8439(8) 0.4463(7) 0.2252(6) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.923312 0.427060 0.227285 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7793(8) 0.5371(7) 0.1732(6) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.8339(7) 0.5997(6) 0.1168(7) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.8465(7) 0.5975(6) 0.0242(6) 0.038(2) Uani 1 1 d . . . . .
C27 C 0.9055(7) 0.6507(6) -0.0282(7) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.915488 0.648722 -0.091971 0.054 Uiso 1 1 calc R U . . .
C28 C 0.9494(7) 0.7057(6) 0.0102(8) 0.049(3) Uani 1 1 d . . . . .
C29 C 0.9374(7) 0.7060(7) 0.1020(8) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.969021 0.743007 0.128752 0.065 Uiso 1 1 calc R U . . .
C30 C 0.8806(8) 0.6542(7) 0.1573(7) 0.048(2) Uani 1 1 d . . . . .
C31 C 0.8672(9) 0.6566(8) 0.2588(7) 0.071(3) Uani 1 1 d . . . . .
H31A H 0.871050 0.718335 0.272045 0.107 Uiso 1 1 calc R U . . .
H31B H 0.928129 0.598193 0.289298 0.107 Uiso 1 1 calc R U . . .
H31C H 0.793873 0.654679 0.280788 0.107 Uiso 1 1 calc R U . . .
C32 C 0.8056(7) 0.5339(6) -0.0210(6) 0.046(2) Uani 1 1 d . . . . .
H32A H 0.846787 0.462845 0.001977 0.069 Uiso 1 1 calc R U . . .
H32B H 0.819075 0.545073 -0.087020 0.069 Uiso 1 1 calc R U . . .
H32C H 0.724376 0.552551 -0.007281 0.069 Uiso 1 1 calc R U . . .
C33 C 1.0120(8) 0.7620(7) -0.0489(7) 0.066(3) Uani 1 1 d . . . . .
H33A H 0.973158 0.833957 -0.044619 0.098 Uiso 1 1 calc R U . . .
H33B H 1.014151 0.750971 -0.112225 0.098 Uiso 1 1 calc R U . . .
H33C H 1.089502 0.737866 -0.028347 0.098 Uiso 1 1 calc R U . . .
C34 C 0.2837(7) 0.7389(6) 0.0679(6) 0.037(2) Uani 1 1 d . . . . .
C35 C 0.2071(7) 0.8308(6) 0.0954(6) 0.039(2) Uani 1 1 d . . . . .
C36 C 0.1608(7) 0.9121(6) 0.0297(7) 0.043(2) Uani 1 1 d . . . . .
H36 H 0.109791 0.973845 0.048607 0.051 Uiso 1 1 calc R U . . .
C37 C 0.1846(7) 0.9082(7) -0.0613(7) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.2591(7) 0.8167(7) -0.0864(6) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.275725 0.811522 -0.149397 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3102(7) 0.7326(6) -0.0239(6) 0.037(2) Uani 1 1 d . . . . .
C40 C 0.3911(8) 0.6356(7) -0.0546(6) 0.054(3) Uani 1 1 d . . . . .
H40A H 0.462878 0.612738 -0.024243 0.081 Uiso 1 1 calc R U . . .
H40B H 0.404649 0.645963 -0.120707 0.081 Uiso 1 1 calc R U . . .
H40C H 0.358645 0.584706 -0.039049 0.081 Uiso 1 1 calc R U . . .
C41 C 0.1332(8) 0.9972(7) -0.1322(7) 0.062(3) Uani 1 1 d . . . . .
H41A H 0.097873 1.058212 -0.102997 0.093 Uiso 1 1 calc R U . . .
H41B H 0.075662 0.987962 -0.163651 0.093 Uiso 1 1 calc R U . . .
H41C H 0.192323 1.003642 -0.176354 0.093 Uiso 1 1 calc R U . . .
C42 C 0.1785(8) 0.8392(7) 0.1931(6) 0.053(3) Uani 1 1 d . . . . .
H42A H 0.142934 0.910298 0.201361 0.079 Uiso 1 1 calc R U . . .
H42B H 0.247750 0.806365 0.227670 0.079 Uiso 1 1 calc R U . . .
H42C H 0.125950 0.806576 0.215064 0.079 Uiso 1 1 calc R U . . .
C43 C 0.5182(8) 0.7844(7) 0.3368(7) 0.053(3) Uani 1 1 d . . . . .
C44 C 0.5204(9) 0.6894(8) 0.3475(7) 0.062(3) Uani 1 1 d . . . . .
H44 H 0.478691 0.673214 0.308144 0.075 Uiso 1 1 calc R U . . .
C45 C 0.5842(10) 0.6143(8) 0.4167(8) 0.074(3) Uani 1 1 d . . . . .
H45 H 0.587442 0.547737 0.422443 0.089 Uiso 1 1 calc R U . . .
C46 C 0.6397(10) 0.6389(9) 0.4738(8) 0.076(3) Uani 1 1 d . . . . .
H46 H 0.683210 0.589139 0.519804 0.091 Uiso 1 1 calc R U . . .
C47 C 0.6343(10) 0.7349(10) 0.4664(7) 0.076(3) Uani 1 1 d . . . . .
H47 H 0.671058 0.751516 0.509520 0.092 Uiso 1 1 calc R U . . .
C48 C 0.5775(9) 0.8069(8) 0.3987(7) 0.058(3) Uani 1 1 d . . . . .
C49 C 0.6542(10) 0.9399(8) 0.4011(7) 0.068(3) Uani 1 1 d . . . . .
C50 C 0.8678(9) 0.8750(8) 0.3963(7) 0.055(3) Uani 1 1 d . . . . .
C51 C 0.9585(9) 0.7859(7) 0.4207(7) 0.057(3) Uani 1 1 d . . . . .
H51 H 0.947153 0.724890 0.434447 0.069 Uiso 1 1 calc R U . . .
C52 C 1.0612(10) 0.7847(8) 0.4251(7) 0.064(3) Uani 1 1 d . . . . .
C53 C 1.0804(9) 0.8739(8) 0.4068(7) 0.062(3) Uani 1 1 d . . . . .
H53 H 1.153572 0.873057 0.411803 0.075 Uiso 1 1 calc R U . . .
C54 C 0.9900(9) 0.9628(8) 0.3813(7) 0.058(3) Uani 1 1 d . . . . .
C55 C 0.8838(9) 0.9654(7) 0.3756(6) 0.057(3) Uani 1 1 d . . . . .
H55 H 0.822350 1.027017 0.357928 0.069 Uiso 1 1 calc R U . . .
C56 C 1.0079(11) 1.0590(9) 0.3556(9) 0.068(3) Uani 1 1 d . . . . .
C57 C 1.1663(17) 0.6886(11) 0.4476(14) 0.085(5) Uani 1 1 d . . . . .
Cu1 Cu 0.55466(9) 0.69967(8) 0.11758(8) 0.0465(4) Uani 1 1 d . . . . .
F1 F 1.0252(7) 1.0792(5) 0.2669(5) 0.105(2) Uani 1 1 d . . . . .
F2 F 1.0976(7) 1.0561(5) 0.3941(6) 0.115(3) Uani 1 1 d . . . . .
F3 F 0.9204(6) 1.1364(5) 0.3803(5) 0.103(2) Uani 1 1 d . . . . .
F11 F 0.7711(6) 0.8082(5) 0.6217(5) 0.105(2) Uani 1 1 d . . . . .
F12 F 0.8867(5) 0.5908(4) 0.7364(4) 0.0787(19) Uani 1 1 d . . . . .
N1 N 0.5237(6) 0.7954(5) 0.0029(5) 0.0422(19) Uani 1 1 d . . . . .
N2 N 0.4734(6) 0.8374(5) 0.1767(6) 0.0450(19) Uani 1 1 d . . . . .
N3 N 0.6673(6) 0.5669(5) 0.1717(4) 0.0356(17) Uani 1 1 d . . . . .
N4 N 0.4435(6) 0.6213(5) 0.1515(5) 0.0363(17) Uani 1 1 d . . . . .
N5 N 0.5699(7) 0.9096(6) 0.3936(6) 0.071(3) Uani 1 1 d . . . . .
H5A H 0.502277 0.957529 0.384585 0.085 Uiso 1 1 calc R U . . .
N6 N 0.7614(8) 0.8713(6) 0.3905(6) 0.069(3) Uani 1 1 d . . . . .
H6A H 0.765123 0.813677 0.377515 0.083 Uiso 1 1 calc R U . . .
S1 S 0.6191(3) 1.0588(2) 0.4166(3) 0.0936(12) Uani 1 1 d . . . . .
Cl1 Cl 0.8292(3) 0.6997(2) 0.6782(2) 0.0766(9) Uani 1 1 d . . . . .
F4 F 1.130(3) 0.615(4) 0.458(4) 0.24(3) Uani 0.60(3) 1 d . . P A 1
F5 F 1.204(3) 0.678(3) 0.520(2) 0.179(19) Uani 0.60(3) 1 d . . P A 1
F6 F 1.236(2) 0.666(2) 0.3847(17) 0.125(11) Uani 0.60(3) 1 d . . P A 1
F7 F 0.8535(14) 0.6597(13) 0.5814(9) 0.092(7) Uani 0.60(3) 1 d . . P A 1
F8 F 0.9429(12) 0.7119(14) 0.6690(18) 0.098(10) Uani 0.60(3) 1 d . . P A 1
F9 F 0.798(2) 0.7466(10) 0.7695(10) 0.101(10) Uani 0.60(3) 1 d . . P A 1
F10 F 0.7096(9) 0.6942(10) 0.6797(14) 0.068(6) Uani 0.60(3) 1 d . . P A 1
F4' F 1.135(3) 0.624(3) 0.515(2) 0.094(10) Uani 0.40(3) 1 d . . P A 2
F5' F 1.175(6) 0.626(3) 0.389(3) 0.16(2) Uani 0.40(3) 1 d . . P A 2
F6' F 1.252(3) 0.698(2) 0.471(6) 0.16(3) Uani 0.40(3) 1 d . U P A 2
F7' F 0.782(4) 0.640(2) 0.6275(19) 0.131(16) Uani 0.40(3) 1 d . . P A 2
F8' F 0.944(3) 0.665(2) 0.616(2) 0.146(16) Uani 0.40(3) 1 d . . P A 2
F9' F 0.889(3) 0.7423(14) 0.7397(19) 0.072(8) Uani 0.40(3) 1 d . . P A 2
F10' F 0.727(2) 0.7187(18) 0.754(2) 0.113(15) Uani 0.40(3) 1 d . . P A 2


_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
C1 N1 1.313(11) . ?
C1 C2 1.405(12) . ?
C2 C3 1.366(13) . ?
C3 C4 1.392(14) . ?
C4 C9 1.386(12) . ?
C4 C5 1.438(14) . ?
C5 C6 1.325(14) . ?
C6 C7 1.423(14) . ?
C7 C10 1.384(14) . ?
C7 C8 1.416(12) . ?
C8 N2 1.354(11) . ?
C8 C9 1.436(13) . ?
C9 N1 1.373(10) . ?
C10 C11 1.371(14) . ?
C11 C12 1.417(13) . ?
C12 N2 1.336(11) . ?
C12 C43 1.478(13) . ?
C13 N4 1.315(10) . ?
C13 C14 1.382(11) . ?
C13 C34 1.495(11) . ?
C14 C15 1.366(12) . ?
C15 C16 1.367(12) . ?
C16 C17 1.394(11) . ?
C16 C21 1.423(12) . ?
C17 N4 1.377(10) . ?
C17 C18 1.429(11) . ?
C18 N3 1.373(10) . ?
C18 C19 1.416(11) . ?
C19 C22 1.400(12) . ?
C19 C20 1.415(11) . ?
C20 C21 1.338(12) . ?
C22 C23 1.362(11) . ?
C23 C24 1.402(12) . ?
C24 N3 1.333(10) . ?
C24 C25 1.480(12) . ?
C25 C26 1.379(11) . ?
C25 C30 1.411(12) . ?
C26 C27 1.397(11) . ?
C26 C32 1.510(11) . ?
C27 C28 1.374(12) . ?
C28 C29 1.361(13) . ?
C28 C33 1.504(12) . ?
C29 C30 1.383(13) . ?
C30 C31 1.509(13) . ?
C34 C39 1.386(11) . ?
C34 C35 1.413(11) . ?
C35 C36 1.377(11) . ?
C35 C42 1.479(12) . ?
C36 C37 1.366(12) . ?
C37 C38 1.387(12) . ?
C37 C41 1.501(12) . ?
C38 C39 1.384(11) . ?
C39 C40 1.501(11) . ?
C43 C44 1.366(12) . ?
C43 C48 1.411(13) . ?
C44 C45 1.421(14) . ?
C45 C46 1.342(14) . ?
C46 C47 1.368(14) . ?
C47 C48 1.358(14) . ?
C48 N5 1.460(12) . ?
C49 N5 1.350(12) . ?
C49 N6 1.357(12) . ?
C49 S1 1.668(11) . ?
C50 C51 1.383(13) . ?
C50 C55 1.404(12) . ?
C50 N6 1.407(12) . ?
C51 C52 1.327(13) . ?
C52 C53 1.405(13) . ?
C52 C57 1.530(18) . ?
C53 C54 1.382(13) . ?
C54 C55 1.366(13) . ?
C54 C56 1.502(14) . ?
C56 F3 1.314(12) . ?
C56 F1 1.322(12) . ?
C56 F2 1.326(12) . ?
C57 F5 1.19(2) . ?
C57 F6 1.22(2) . ?
C57 F6' 1.25(4) . ?
C57 F4 1.33(5) . ?
C57 F5' 1.33(4) . ?
C57 F4' 1.40(4) . ?
Cu1 N1 1.986(7) . ?
Cu1 N3 2.000(7) . ?
Cu1 N4 2.149(6) . ?
Cu1 N2 2.160(7) . ?
F11 Cl1 1.590(6) . ?
F12 Cl1 1.604(6) . ?
Cl1 F8 1.538(11) . ?
Cl1 F7' 1.563(16) . ?
Cl1 F9 1.570(14) . ?
Cl1 F10 1.576(10) . ?
Cl1 F9' 1.600(17) . ?
Cl1 F7 1.602(12) . ?
Cl1 F10' 1.607(19) . ?
Cl1 F8' 1.61(2) . ?

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
N1 C1 C2 124.8(10) . . ?
C3 C2 C1 117.7(10) . . ?
C2 C3 C4 119.8(10) . . ?
C9 C4 C3 118.4(10) . . ?
C9 C4 C5 120.1(11) . . ?
C3 C4 C5 121.5(11) . . ?
C6 C5 C4 119.5(11) . . ?
C5 C6 C7 122.8(11) . . ?
C10 C7 C8 117.5(10) . . ?
C10 C7 C6 123.3(11) . . ?
C8 C7 C6 119.1(11) . . ?
N2 C8 C7 122.7(10) . . ?
N2 C8 C9 119.1(8) . . ?
C7 C8 C9 118.1(9) . . ?
N1 C9 C4 122.8(10) . . ?
N1 C9 C8 116.9(8) . . ?
C4 C9 C8 120.3(9) . . ?
C11 C10 C7 119.8(10) . . ?
C10 C11 C12 119.9(11) . . ?
N2 C12 C11 120.9(10) . . ?
N2 C12 C43 119.9(8) . . ?
C11 C12 C43 119.2(10) . . ?
N4 C13 C14 122.0(8) . . ?
N4 C13 C34 116.7(7) . . ?
C14 C13 C34 121.2(8) . . ?
C15 C14 C13 119.1(8) . . ?
C14 C15 C16 120.7(8) . . ?
C15 C16 C17 118.1(9) . . ?
C15 C16 C21 125.7(9) . . ?
C17 C16 C21 116.1(9) . . ?
N4 C17 C16 120.8(8) . . ?
N4 C17 C18 116.8(7) . . ?
C16 C17 C18 122.3(8) . . ?
N3 C18 C19 122.9(8) . . ?
N3 C18 C17 118.4(8) . . ?
C19 C18 C17 118.5(8) . . ?
C22 C19 C20 125.2(8) . . ?
C22 C19 C18 116.3(8) . . ?
C20 C19 C18 118.5(8) . . ?
C21 C20 C19 121.0(9) . . ?
C20 C21 C16 123.4(9) . . ?
C23 C22 C19 119.9(9) . . ?
C22 C23 C24 121.5(9) . . ?
N3 C24 C23 120.2(8) . . ?
N3 C24 C25 118.8(8) . . ?
C23 C24 C25 121.0(8) . . ?
C26 C25 C30 120.2(8) . . ?
C26 C25 C24 118.7(8) . . ?
C30 C25 C24 121.0(9) . . ?
C25 C26 C27 118.7(8) . . ?
C25 C26 C32 121.9(8) . . ?
C27 C26 C32 119.3(8) . . ?
C28 C27 C26 121.6(9) . . ?
C29 C28 C27 118.9(9) . . ?
C29 C28 C33 121.3(9) . . ?
C27 C28 C33 119.8(10) . . ?
C28 C29 C30 122.0(9) . . ?
C29 C30 C25 118.5(9) . . ?
C29 C30 C31 121.1(9) . . ?
C25 C30 C31 120.3(9) . . ?
C39 C34 C35 119.6(8) . . ?
C39 C34 C13 119.5(8) . . ?
C35 C34 C13 120.9(8) . . ?
C36 C35 C34 118.7(8) . . ?
C36 C35 C42 121.0(8) . . ?
C34 C35 C42 120.3(8) . . ?
C37 C36 C35 123.2(9) . . ?
C36 C37 C38 116.9(9) . . ?
C36 C37 C41 122.6(9) . . ?
C38 C37 C41 120.5(9) . . ?
C39 C38 C37 122.9(9) . . ?
C38 C39 C34 118.7(8) . . ?
C38 C39 C40 120.8(9) . . ?
C34 C39 C40 120.4(8) . . ?
C44 C43 C48 118.1(10) . . ?
C44 C43 C12 118.3(9) . . ?
C48 C43 C12 123.6(9) . . ?
C43 C44 C45 120.9(10) . . ?
C46 C45 C44 118.9(10) . . ?
C45 C46 C47 120.8(11) . . ?
C48 C47 C46 121.2(11) . . ?
C47 C48 C43 119.9(10) . . ?
C47 C48 N5 120.4(10) . . ?
C43 C48 N5 119.5(10) . . ?
N5 C49 N6 116.4(9) . . ?
N5 C49 S1 118.1(9) . . ?
N6 C49 S1 125.4(8) . . ?
C51 C50 C55 120.0(10) . . ?
C51 C50 N6 118.1(9) . . ?
C55 C50 N6 121.8(10) . . ?
C52 C51 C50 120.7(10) . . ?
C51 C52 C53 121.1(10) . . ?
C51 C52 C57 123.6(12) . . ?
C53 C52 C57 115.4(12) . . ?
C54 C53 C52 118.3(10) . . ?
C55 C54 C53 121.5(10) . . ?
C55 C54 C56 118.3(10) . . ?
C53 C54 C56 120.1(10) . . ?
C54 C55 C50 118.4(10) . . ?
F3 C56 F1 107.0(10) . . ?
F3 C56 F2 107.1(10) . . ?
F1 C56 F2 106.0(10) . . ?
F3 C56 C54 111.8(10) . . ?
F1 C56 C54 112.6(9) . . ?
F2 C56 C54 112.0(10) . . ?
F5 C57 F6 116(3) . . ?
F5 C57 F4 102(3) . . ?
F6 C57 F4 101(3) . . ?
F6' C57 F5' 122(4) . . ?
F6' C57 F4' 109(3) . . ?
F5' C57 F4' 87(4) . . ?
F5 C57 C52 115.4(18) . . ?
F6 C57 C52 114.9(16) . . ?
F6' C57 C52 117.6(19) . . ?
F4 C57 C52 105(2) . . ?
F5' C57 C52 108(2) . . ?
F4' C57 C52 108.4(19) . . ?
N1 Cu1 N3 141.5(3) . . ?
N1 Cu1 N4 115.8(3) . . ?
N3 Cu1 N4 81.3(3) . . ?
N1 Cu1 N2 81.8(3) . . ?
N3 Cu1 N2 129.0(3) . . ?
N4 Cu1 N2 105.4(3) . . ?
C1 N1 C9 116.5(8) . . ?
C1 N1 Cu1 130.2(6) . . ?
C9 N1 Cu1 112.7(6) . . ?
C12 N2 C8 118.9(8) . . ?
C12 N2 Cu1 133.7(7) . . ?
C8 N2 Cu1 106.4(6) . . ?
C24 N3 C18 119.1(7) . . ?
C24 N3 Cu1 128.0(6) . . ?
C18 N3 Cu1 112.7(5) . . ?
C13 N4 C17 119.3(7) . . ?
C13 N4 Cu1 131.6(6) . . ?
C17 N4 Cu1 108.6(5) . . ?
C49 N5 C48 127.8(9) . . ?
C49 N6 C50 132.1(9) . . ?
F8 Cl1 F9 91.1(11) . . ?
F8 Cl1 F10 174.9(7) . . ?
F9 Cl1 F10 91.0(10) . . ?
F8 Cl1 F11 89.8(5) . . ?
F7' Cl1 F11 99.1(10) . . ?
F9 Cl1 F11 90.4(6) . . ?
F10 Cl1 F11 85.6(5) . . ?
F7' Cl1 F9' 170.2(13) . . ?
F11 Cl1 F9' 90.7(7) . . ?
F8 Cl1 F7 90.4(11) . . ?
F9 Cl1 F7 175.5(8) . . ?
F10 Cl1 F7 87.1(8) . . ?
F11 Cl1 F7 85.4(7) . . ?
F8 Cl1 F12 90.5(5) . . ?
F7' Cl1 F12 81.3(10) . . ?
F9 Cl1 F12 88.9(6) . . ?
F10 Cl1 F12 94.1(5) . . ?
F11 Cl1 F12 179.2(5) . . ?
F9' Cl1 F12 89.0(7) . . ?
F7 Cl1 F12 95.4(7) . . ?
F7' Cl1 F10' 91.5(17) . . ?
F11 Cl1 F10' 93.5(8) . . ?
F9' Cl1 F10' 88.6(15) . . ?
F12 Cl1 F10' 85.7(8) . . ?
F7' Cl1 F8' 90.0(17) . . ?
F11 Cl1 F8' 96.2(11) . . ?
F9' Cl1 F8' 88.3(14) . . ?
F12 Cl1 F8' 84.6(11) . . ?
F10' Cl1 F8' 169.9(15) . . ?

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
N1 C1 C2 C3 0.8(13) . . . . ?
C1 C2 C3 C4 -0.5(13) . . . . ?
C2 C3 C4 C9 0.1(13) . . . . ?
C2 C3 C4 C5 -179.4(8) . . . . ?
C9 C4 C5 C6 -0.7(14) . . . . ?
C3 C4 C5 C6 178.9(9) . . . . ?
C4 C5 C6 C7 1.6(15) . . . . ?
C5 C6 C7 C10 177.0(10) . . . . ?
C5 C6 C7 C8 -0.1(14) . . . . ?
C10 C7 C8 N2 -2.8(12) . . . . ?
C6 C7 C8 N2 174.5(8) . . . . ?
C10 C7 C8 C9 -179.7(8) . . . . ?
C6 C7 C8 C9 -2.4(12) . . . . ?
C3 C4 C9 N1 0.0(13) . . . . ?
C5 C4 C9 N1 179.6(8) . . . . ?
C3 C4 C9 C8 178.6(8) . . . . ?
C5 C4 C9 C8 -1.8(12) . . . . ?
N2 C8 C9 N1 5.0(11) . . . . ?
C7 C8 C9 N1 -178.0(7) . . . . ?
N2 C8 C9 C4 -173.7(7) . . . . ?
C7 C8 C9 C4 3.3(11) . . . . ?
C8 C7 C10 C11 3.2(13) . . . . ?
C6 C7 C10 C11 -173.9(9) . . . . ?
C7 C10 C11 C12 0.7(14) . . . . ?
C10 C11 C12 N2 -5.6(13) . . . . ?
C10 C11 C12 C43 174.5(8) . . . . ?
N4 C13 C14 C15 -0.3(13) . . . . ?
C34 C13 C14 C15 175.0(8) . . . . ?
C13 C14 C15 C16 -1.0(14) . . . . ?
C14 C15 C16 C17 1.4(14) . . . . ?
C14 C15 C16 C21 -176.6(9) . . . . ?
C15 C16 C17 N4 -0.6(13) . . . . ?
C21 C16 C17 N4 177.6(8) . . . . ?
C15 C16 C17 C18 -177.4(8) . . . . ?
C21 C16 C17 C18 0.8(13) . . . . ?
N4 C17 C18 N3 0.8(11) . . . . ?
C16 C17 C18 N3 177.8(8) . . . . ?
N4 C17 C18 C19 -175.4(7) . . . . ?
C16 C17 C18 C19 1.6(13) . . . . ?
N3 C18 C19 C22 0.9(13) . . . . ?
C17 C18 C19 C22 176.9(8) . . . . ?
N3 C18 C19 C20 -179.5(8) . . . . ?
C17 C18 C19 C20 -3.5(12) . . . . ?
C22 C19 C20 C21 -177.3(9) . . . . ?
C18 C19 C20 C21 3.1(14) . . . . ?
C19 C20 C21 C16 -0.7(15) . . . . ?
C15 C16 C21 C20 176.8(10) . . . . ?
C17 C16 C21 C20 -1.3(14) . . . . ?
C20 C19 C22 C23 178.1(9) . . . . ?
C18 C19 C22 C23 -2.4(13) . . . . ?
C19 C22 C23 C24 1.0(14) . . . . ?
C22 C23 C24 N3 2.2(14) . . . . ?
C22 C23 C24 C25 -175.8(9) . . . . ?
N3 C24 C25 C26 -75.5(11) . . . . ?
C23 C24 C25 C26 102.5(10) . . . . ?
N3 C24 C25 C30 109.7(10) . . . . ?
C23 C24 C25 C30 -72.3(11) . . . . ?
C30 C25 C26 C27 -0.4(12) . . . . ?
C24 C25 C26 C27 -175.2(8) . . . . ?
C30 C25 C26 C32 175.3(8) . . . . ?
C24 C25 C26 C32 0.5(12) . . . . ?
C25 C26 C27 C28 -0.9(12) . . . . ?
C32 C26 C27 C28 -176.7(8) . . . . ?
C26 C27 C28 C29 1.7(13) . . . . ?
C26 C27 C28 C33 -179.8(8) . . . . ?
C27 C28 C29 C30 -1.2(14) . . . . ?
C33 C28 C29 C30 -179.7(8) . . . . ?
C28 C29 C30 C25 -0.1(13) . . . . ?
C28 C29 C30 C31 -179.3(9) . . . . ?
C26 C25 C30 C29 0.9(13) . . . . ?
C24 C25 C30 C29 175.6(8) . . . . ?
C26 C25 C30 C31 -179.8(8) . . . . ?
C24 C25 C30 C31 -5.2(13) . . . . ?
N4 C13 C34 C39 73.7(10) . . . . ?
C14 C13 C34 C39 -101.9(10) . . . . ?
N4 C13 C34 C35 -107.0(9) . . . . ?
C14 C13 C34 C35 77.5(11) . . . . ?
C39 C34 C35 C36 -0.2(12) . . . . ?
C13 C34 C35 C36 -179.6(7) . . . . ?
C39 C34 C35 C42 -179.5(7) . . . . ?
C13 C34 C35 C42 1.1(12) . . . . ?
C34 C35 C36 C37 0.6(12) . . . . ?
C42 C35 C36 C37 179.8(8) . . . . ?
C35 C36 C37 C38 0.2(12) . . . . ?
C35 C36 C37 C41 179.7(8) . . . . ?
C36 C37 C38 C39 -1.4(12) . . . . ?
C41 C37 C38 C39 179.1(7) . . . . ?
C37 C38 C39 C34 1.8(12) . . . . ?
C37 C38 C39 C40 -179.4(7) . . . . ?
C35 C34 C39 C38 -0.9(11) . . . . ?
C13 C34 C39 C38 178.5(7) . . . . ?
C35 C34 C39 C40 -179.8(7) . . . . ?
C13 C34 C39 C40 -0.4(11) . . . . ?
N2 C12 C43 C44 -55.0(13) . . . . ?
C11 C12 C43 C44 125.0(10) . . . . ?
N2 C12 C43 C48 126.0(10) . . . . ?
C11 C12 C43 C48 -54.0(13) . . . . ?
C48 C43 C44 C45 -2.4(15) . . . . ?
C12 C43 C44 C45 178.5(9) . . . . ?
C43 C44 C45 C46 2.2(17) . . . . ?
C44 C45 C46 C47 0.7(18) . . . . ?
C45 C46 C47 C48 -3.3(19) . . . . ?
C46 C47 C48 C43 2.9(17) . . . . ?
C46 C47 C48 N5 178.2(10) . . . . ?
C44 C43 C48 C47 -0.1(15) . . . . ?
C12 C43 C48 C47 178.9(10) . . . . ?
C44 C43 C48 N5 -175.4(9) . . . . ?
C12 C43 C48 N5 3.7(15) . . . . ?
C55 C50 C51 C52 0.2(15) . . . . ?
N6 C50 C51 C52 178.4(9) . . . . ?
C50 C51 C52 C53 1.2(16) . . . . ?
C50 C51 C52 C57 -177.3(12) . . . . ?
C51 C52 C53 C54 -1.9(16) . . . . ?
C57 C52 C53 C54 176.7(12) . . . . ?
C52 C53 C54 C55 1.3(16) . . . . ?
C52 C53 C54 C56 -176.2(10) . . . . ?
C53 C54 C55 C50 0.1(15) . . . . ?
C56 C54 C55 C50 177.6(9) . . . . ?
C51 C50 C55 C54 -0.8(15) . . . . ?
N6 C50 C55 C54 -178.9(9) . . . . ?
C55 C54 C56 F3 36.6(15) . . . . ?
C53 C54 C56 F3 -145.8(11) . . . . ?
C55 C54 C56 F1 -83.8(13) . . . . ?
C53 C54 C56 F1 93.8(13) . . . . ?
C55 C54 C56 F2 156.8(10) . . . . ?
C53 C54 C56 F2 -25.6(15) . . . . ?
C51 C52 C57 F5 -110(4) . . . . ?
C53 C52 C57 F5 72(4) . . . . ?
C51 C52 C57 F6 112(3) . . . . ?
C53 C52 C57 F6 -67(3) . . . . ?
C51 C52 C57 F6' -163(4) . . . . ?
C53 C52 C57 F6' 18(5) . . . . ?
C51 C52 C57 F4 2(4) . . . . ?
C53 C52 C57 F4 -177(4) . . . . ?
C51 C52 C57 F5' 55(5) . . . . ?
C53 C52 C57 F5' -124(4) . . . . ?
C51 C52 C57 F4' -39(3) . . . . ?
C53 C52 C57 F4' 143(2) . . . . ?
C2 C1 N1 C9 -0.6(12) . . . . ?
C2 C1 N1 Cu1 169.3(6) . . . . ?
C4 C9 N1 C1 0.3(11) . . . . ?
C8 C9 N1 C1 -178.4(7) . . . . ?
C4 C9 N1 Cu1 -171.5(6) . . . . ?
C8 C9 N1 Cu1 9.9(9) . . . . ?
C11 C12 N2 C8 6.0(12) . . . . ?
C43 C12 N2 C8 -174.0(8) . . . . ?
C11 C12 N2 Cu1 -160.2(6) . . . . ?
C43 C12 N2 Cu1 19.8(13) . . . . ?
C7 C8 N2 C12 -1.9(12) . . . . ?
C9 C8 N2 C12 175.0(7) . . . . ?
C7 C8 N2 Cu1 167.7(6) . . . . ?
C9 C8 N2 Cu1 -15.4(8) . . . . ?
C23 C24 N3 C18 -3.7(12) . . . . ?
C25 C24 N3 C18 174.4(7) . . . . ?
C23 C24 N3 Cu1 171.1(6) . . . . ?
C25 C24 N3 Cu1 -10.9(12) . . . . ?
C19 C18 N3 C24 2.2(12) . . . . ?
C17 C18 N3 C24 -173.8(8) . . . . ?
C19 C18 N3 Cu1 -173.4(7) . . . . ?
C17 C18 N3 Cu1 10.6(9) . . . . ?
C14 C13 N4 C17 1.2(12) . . . . ?
C34 C13 N4 C17 -174.3(7) . . . . ?
C14 C13 N4 Cu1 -169.9(6) . . . . ?
C34 C13 N4 Cu1 14.7(11) . . . . ?
C16 C17 N4 C13 -0.7(12) . . . . ?
C18 C17 N4 C13 176.3(7) . . . . ?
C16 C17 N4 Cu1 172.2(6) . . . . ?
C18 C17 N4 Cu1 -10.8(9) . . . . ?
N6 C49 N5 C48 17.1(16) . . . . ?
S1 C49 N5 C48 -166.2(8) . . . . ?
C47 C48 N5 C49 46.9(16) . . . . ?
C43 C48 N5 C49 -137.9(11) . . . . ?
N5 C49 N6 C50 -177.8(10) . . . . ?
S1 C49 N6 C50 5.8(18) . . . . ?
C51 C50 N6 C49 152.7(11) . . . . ?
C55 C50 N6 C49 -29.2(17) . . . . ?

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
C2 H2 F10'^b 0.95 2.44 3.01(2) 118.4 1_554 yes
C23 H23 F12 0.95 2.47 3.390(11) 164.4 2_766 yes
C23 H23 F8^a 0.95 2.49 3.158(14) 127.6 2_766 yes
C47 H47 F7^a 0.95 2.45 3.162(19) 131.9 . yes
C47 H47 F10^a 0.95 2.57 3.31(2) 134.6 . yes
C47 H47 F7'^b 0.95 2.34 3.00(3) 126.2 . yes
C51 H51 F7^a 0.95 2.62 3.30(2) 128.7 . yes
C55 H55 S1 0.95 2.56 3.165(11) 121.9 . yes

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.091

# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM:  The value of Rint is greater than 0.25         
RESPONSE: The diffraction peak intensity was very weak and the 
quality of crystal was not very good, even re-crystalisation 
also situation did not improved much.
;
_vrf_PLAT020_shelx               
;
PROBLEM:  The value of Rint is greater than 0.12        
RESPONSE: The diffraction peak intensity was very weak and the 
quality of crystal was  not very good, even re-crystalisation 
also situation did not improved much.
;
