# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2648rkm_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2387264'
loop_
_audit_author_name
_audit_author_address
'Indrajit Saha'
;Ramakrishna Mission Residential College, Narendrapur, Kolkata, India
India
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2023-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H6 O2, C48 H40 F4 N4'
_chemical_formula_sum            'C50 H46 F4 N4 O2'
_chemical_formula_weight         810.91
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.116(6)
_cell_length_b                   22.806(9)
_cell_length_c                   11.975(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4128(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.9070.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2677
_reflns_number_total             3877
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+1.8647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H25A(0.5) H25B(0.5) H25C(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C1(H1A), C18(H18), C12(H12), C13(H13), C24(H24),
 C10(H10), C6(H6), C20(H20), C9(H9), C7(H7), C21(H21), C23(H23)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O 0.59745(14) 0.750000 0.61943(18) 0.0456(6) Uani 1 2 d S T P . .
N1 N 0.65446(16) 0.750000 0.3468(2) 0.0337(6) Uani 1 2 d S T P . .
H1 H 0.613015 0.750000 0.297627 0.040 Uiso 1 2 calc R U P . .
F1 F 0.90662(11) 0.49678(7) 0.59560(16) 0.0875(6) Uani 1 1 d . . . . .
N2 N 0.53070(11) 0.64782(7) 0.47212(15) 0.0353(4) Uani 1 1 d . . . . .
H2 H 0.552176 0.674895 0.514128 0.042 Uiso 1 1 calc R U . . .
N3 N 0.40325(16) 0.750000 0.5808(2) 0.0373(6) Uani 1 2 d S T P . .
H3 H 0.458779 0.750001 0.596490 0.045 Uiso 1 2 calc R U P . .
F2 F 0.57730(12) 0.62035(10) 0.98952(15) 0.1009(7) Uani 1 1 d . . . . .
C2 C 0.69207(13) 0.70053(9) 0.39148(17) 0.0320(5) Uani 1 1 d . . . . .
C11 C 0.57292(14) 0.62419(9) 0.38124(17) 0.0356(5) Uani 1 1 d . . . . .
C1 C 0.75371(13) 0.71881(9) 0.46607(18) 0.0371(5) Uani 1 1 d . . . . .
H1A H 0.789626 0.694816 0.509516 0.044 Uiso 1 1 calc R U . . .
C3 C 0.66795(14) 0.63881(9) 0.35339(18) 0.0353(5) Uani 1 1 d . . . . .
C17 C 0.35306(13) 0.70021(10) 0.56670(18) 0.0374(5) Uani 1 1 d . . . . .
C14 C 0.44946(13) 0.62220(10) 0.48651(19) 0.0386(5) Uani 1 1 d . . . . .
C5 C 0.73064(14) 0.59642(9) 0.41439(19) 0.0383(5) Uani 1 1 d . . . . .
C15 C 0.38980(14) 0.63863(10) 0.58317(19) 0.0415(6) Uani 1 1 d . . . . .
C19 C 0.44042(14) 0.63394(10) 0.69440(19) 0.0422(6) Uani 1 1 d . . . . .
C18 C 0.27031(14) 0.71900(11) 0.54010(19) 0.0457(6) Uani 1 1 d . . . . .
H18 H 0.221958 0.695135 0.524565 0.055 Uiso 1 1 calc R U . . .
C12 C 0.51754(16) 0.58357(11) 0.3367(2) 0.0507(6) Uani 1 1 d . . . . .
H12 H 0.528553 0.560687 0.273964 0.061 Uiso 1 1 calc R U . . .
C13 C 0.44052(16) 0.58231(11) 0.4026(2) 0.0519(7) Uani 1 1 d . . . . .
H13 H 0.391689 0.558286 0.390777 0.062 Uiso 1 1 calc R U . . .
C4 C 0.67943(17) 0.63492(11) 0.22538(19) 0.0508(6) Uani 1 1 d . . . . .
H4A H 0.636678 0.659732 0.189591 0.076 Uiso 1 1 calc R U . . .
H4B H 0.670795 0.595126 0.201599 0.076 Uiso 1 1 calc R U . . .
H4C H 0.737951 0.647470 0.205420 0.076 Uiso 1 1 calc R U . . .
C24 C 0.41883(16) 0.66812(12) 0.7858(2) 0.0524(7) Uani 1 1 d . . . . .
H24 H 0.372566 0.694822 0.779942 0.063 Uiso 1 1 calc R U . . .
C10 C 0.70774(16) 0.57136(11) 0.5153(2) 0.0540(7) Uani 1 1 d . . . . .
H10 H 0.650980 0.577373 0.543004 0.065 Uiso 1 1 calc R U . . .
C6 C 0.81488(16) 0.58611(11) 0.3764(2) 0.0542(7) Uani 1 1 d . . . . .
H6 H 0.832653 0.602276 0.308767 0.065 Uiso 1 1 calc R U . . .
C8 C 0.84818(17) 0.52906(10) 0.5353(3) 0.0564(7) Uani 1 1 d . . . . .
C20 C 0.50697(16) 0.59264(12) 0.7074(2) 0.0556(7) Uani 1 1 d . . . . .
H20 H 0.520874 0.567821 0.648284 0.067 Uiso 1 1 calc R U . . .
C16 C 0.31248(16) 0.59467(12) 0.5885(2) 0.0588(7) Uani 1 1 d . . . . .
H16A H 0.274121 0.604780 0.649441 0.088 Uiso 1 1 calc R U . . .
H16B H 0.335315 0.555825 0.599653 0.088 Uiso 1 1 calc R U . . .
H16C H 0.279840 0.596012 0.519799 0.088 Uiso 1 1 calc R U . . .
C9 C 0.76612(17) 0.53770(12) 0.5766(2) 0.0608(7) Uani 1 1 d . . . . .
H9 H 0.749327 0.521388 0.644512 0.073 Uiso 1 1 calc R U . . .
C7 C 0.87402(18) 0.55217(12) 0.4366(3) 0.0638(8) Uani 1 1 d . . . . .
H7 H 0.930751 0.545363 0.409510 0.077 Uiso 1 1 calc R U . . .
C21 C 0.55302(18) 0.58777(14) 0.8068(3) 0.0680(9) Uani 1 1 d . . . . .
H21 H 0.597971 0.560253 0.814934 0.082 Uiso 1 1 calc R U . . .
C23 C 0.46406(19) 0.66365(14) 0.8853(2) 0.0642(8) Uani 1 1 d . . . . .
H23 H 0.449055 0.687103 0.945966 0.077 Uiso 1 1 calc R U . . .
C22 C 0.53095(19) 0.62426(15) 0.8927(2) 0.0665(8) Uani 1 1 d . . . . .
C25 C 0.6357(3) 0.750000 0.7279(3) 0.0753(13) Uani 1 2 d S T P . .
H25A H 0.653511 0.789118 0.747085 0.113 Uiso 0.5 1 calc R U P A -1
H25B H 0.686370 0.724645 0.728626 0.113 Uiso 0.5 1 calc R U P A -1
H25C H 0.592976 0.736236 0.781091 0.113 Uiso 0.5 1 calc R U P A -1
C26 C 0.4186(4) 0.750000 0.2650(5) 0.111(2) Uani 1 2 d S T P . .
H26A H 0.375294 0.732878 0.216200 0.166 Uiso 0.5 1 calc R U P B -1
H26B H 0.401748 0.789568 0.282282 0.166 Uiso 0.5 1 calc R U P B -1
H26C H 0.421929 0.727555 0.332691 0.166 Uiso 0.5 1 calc R U P B -1
O2 O 0.4910(3) 0.750000 0.2188(4) 0.223(4) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C25 1.421(4) . ?
N1 H1 0.8600 . ?
N1 C2 1.372(2) 7_575 ?
N1 C2 1.372(2) . ?
F1 C8 1.358(3) . ?
N2 H2 0.8600 . ?
N2 C11 1.372(3) . ?
N2 C14 1.371(3) . ?
N3 H3 0.8600 . ?
N3 C17 1.376(2) 7_575 ?
N3 C17 1.376(2) . ?
F2 C22 1.357(3) . ?
C2 C1 1.356(3) . ?
C2 C3 1.524(3) . ?
C11 C3 1.512(3) . ?
C11 C12 1.358(3) . ?
C1 C1 1.423(4) 7_575 ?
C1 H1A 0.9300 . ?
C3 C5 1.538(3) . ?
C3 C4 1.545(3) . ?
C17 C15 1.523(3) . ?
C17 C18 1.360(3) . ?
C14 C15 1.514(3) . ?
C14 C13 1.363(3) . ?
C5 C10 1.381(3) . ?
C5 C6 1.372(3) . ?
C15 C19 1.540(3) . ?
C15 C16 1.541(3) . ?
C19 C24 1.383(3) . ?
C19 C20 1.387(3) . ?
C18 C18 1.414(5) 7_575 ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.406(3) . ?
C13 H13 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.378(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(4) . ?
C8 C9 1.350(4) . ?
C8 C7 1.352(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.365(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.355(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 O2 1.228(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
C2 N1 H1 124.7 7_575 . ?
C2 N1 H1 124.7 . . ?
C2 N1 C2 110.7(2) 7_575 . ?
C11 N2 H2 124.8 . . ?
C14 N2 H2 124.8 . . ?
C14 N2 C11 110.42(18) . . ?
C17 N3 H3 124.4 . . ?
C17 N3 H3 124.4 7_575 . ?
C17 N3 C17 111.2(2) . 7_575 ?
N1 C2 C3 122.94(18) . . ?
C1 C2 N1 106.77(19) . . ?
C1 C2 C3 130.20(19) . . ?
N2 C11 C3 122.02(18) . . ?
C12 C11 N2 107.02(19) . . ?
C12 C11 C3 130.5(2) . . ?
C2 C1 C1 107.91(12) . 7_575 ?
C2 C1 H1A 126.0 . . ?
C1 C1 H1A 126.0 7_575 . ?
C2 C3 C5 106.91(17) . . ?
C2 C3 C4 108.86(18) . . ?
C11 C3 C2 111.41(17) . . ?
C11 C3 C5 109.99(17) . . ?
C11 C3 C4 108.23(18) . . ?
C5 C3 C4 111.45(18) . . ?
N3 C17 C15 122.95(18) . . ?
C18 C17 N3 106.0(2) . . ?
C18 C17 C15 131.0(2) . . ?
N2 C14 C15 121.61(19) . . ?
C13 C14 N2 106.3(2) . . ?
C13 C14 C15 132.1(2) . . ?
C10 C5 C3 121.4(2) . . ?
C6 C5 C3 121.5(2) . . ?
C6 C5 C10 116.8(2) . . ?
C17 C15 C19 110.93(18) . . ?
C17 C15 C16 109.19(18) . . ?
C14 C15 C17 110.26(18) . . ?
C14 C15 C19 110.38(18) . . ?
C14 C15 C16 108.81(19) . . ?
C19 C15 C16 107.20(19) . . ?
C24 C19 C15 121.9(2) . . ?
C24 C19 C20 117.7(2) . . ?
C20 C19 C15 120.3(2) . . ?
C17 C18 C18 108.37(14) . 7_575 ?
C17 C18 H18 125.8 . . ?
C18 C18 H18 125.8 7_575 . ?
C11 C12 H12 126.1 . . ?
C11 C12 C13 107.7(2) . . ?
C13 C12 H12 126.1 . . ?
C14 C13 C12 108.5(2) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.7(3) . . ?
C23 C24 H24 119.1 . . ?
C5 C10 H10 118.8 . . ?
C9 C10 C5 122.3(2) . . ?
C9 C10 H10 118.8 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C9 C8 F1 118.9(3) . . ?
C9 C8 C7 121.9(2) . . ?
C7 C8 F1 119.2(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 H9 120.8 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.4 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 H21 120.8 . . ?
C24 C23 H23 120.8 . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 H23 120.8 . . ?
F2 C22 C21 118.5(3) . . ?
C23 C22 F2 119.0(3) . . ?
C23 C22 C21 122.5(3) . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?

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 C1 C1 -0.32(18) . . . 7_575 ?
N1 C2 C3 C11 -65.4(3) . . . . ?
N1 C2 C3 C5 174.4(2) . . . . ?
N1 C2 C3 C4 53.8(3) . . . . ?
F1 C8 C9 C10 179.0(2) . . . . ?
F1 C8 C7 C6 -178.6(2) . . . . ?
N2 C11 C3 C2 -30.1(3) . . . . ?
N2 C11 C3 C5 88.2(2) . . . . ?
N2 C11 C3 C4 -149.8(2) . . . . ?
N2 C11 C12 C13 -0.4(3) . . . . ?
N2 C14 C15 C17 70.7(3) . . . . ?
N2 C14 C15 C19 -52.2(3) . . . . ?
N2 C14 C15 C16 -169.6(2) . . . . ?
N2 C14 C13 C12 0.3(3) . . . . ?
N3 C17 C15 C14 -73.9(3) . . . . ?
N3 C17 C15 C19 48.7(3) . . . . ?
N3 C17 C15 C16 166.6(2) . . . . ?
N3 C17 C18 C18 -1.00(19) . . . 7_575 ?
C2 N1 C2 C1 0.5(3) 7_575 . . . ?
C2 N1 C2 C3 -176.30(13) 7_575 . . . ?
C2 C3 C5 C10 92.0(2) . . . . ?
C2 C3 C5 C6 -81.8(3) . . . . ?
C11 N2 C14 C15 177.95(19) . . . . ?
C11 N2 C14 C13 -0.6(3) . . . . ?
C11 C3 C5 C10 -29.1(3) . . . . ?
C11 C3 C5 C6 157.1(2) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C1 C2 C3 C11 118.5(2) . . . . ?
C1 C2 C3 C5 -1.7(3) . . . . ?
C1 C2 C3 C4 -122.2(2) . . . . ?
C3 C2 C1 C1 176.21(18) . . . 7_575 ?
C3 C11 C12 C13 172.0(2) . . . . ?
C3 C5 C10 C9 -173.7(2) . . . . ?
C3 C5 C6 C7 174.1(2) . . . . ?
C17 N3 C17 C15 -176.80(14) 7_575 . . . ?
C17 N3 C17 C18 1.7(3) 7_575 . . . ?
C17 C15 C19 C24 29.2(3) . . . . ?
C17 C15 C19 C20 -154.0(2) . . . . ?
C14 N2 C11 C3 -172.56(19) . . . . ?
C14 N2 C11 C12 0.6(3) . . . . ?
C14 C15 C19 C24 151.7(2) . . . . ?
C14 C15 C19 C20 -31.5(3) . . . . ?
C5 C10 C9 C8 -0.3(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C15 C17 C18 C18 177.3(2) . . . 7_575 ?
C15 C14 C13 C12 -178.0(2) . . . . ?
C15 C19 C24 C23 179.8(2) . . . . ?
C15 C19 C20 C21 -179.9(2) . . . . ?
C19 C24 C23 C22 -0.4(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C18 C17 C15 C14 108.1(3) . . . . ?
C18 C17 C15 C19 -129.4(2) . . . . ?
C18 C17 C15 C16 -11.4(3) . . . . ?
C12 C11 C3 C2 158.4(2) . . . . ?
C12 C11 C3 C5 -83.2(3) . . . . ?
C12 C11 C3 C4 38.8(3) . . . . ?
C13 C14 C15 C17 -111.2(3) . . . . ?
C13 C14 C15 C19 125.9(3) . . . . ?
C13 C14 C15 C16 8.5(4) . . . . ?
C4 C3 C5 C10 -149.1(2) . . . . ?
C4 C3 C5 C6 37.0(3) . . . . ?
C24 C19 C20 C21 -3.0(4) . . . . ?
C24 C23 C22 F2 178.6(2) . . . . ?
C24 C23 C22 C21 -2.2(4) . . . . ?
C10 C5 C6 C7 0.0(4) . . . . ?
C6 C5 C10 C9 0.4(4) . . . . ?
C20 C19 C24 C23 2.9(4) . . . . ?
C20 C21 C22 F2 -178.7(2) . . . . ?
C20 C21 C22 C23 2.1(4) . . . . ?
C16 C15 C19 C24 -89.9(3) . . . . ?
C16 C15 C19 C20 86.8(3) . . . . ?
C9 C8 C7 C6 0.6(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_final2_c
_database_code_depnum_ccdc_archive 'CCDC 2387269'
loop_
_audit_author_name
_audit_author_address
'Indrajit Saha'
;Ramakrishna Mission Residential College, Narendrapur, Kolkata, India
India
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2024-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H40 F4 N4, C6 H14 N, F, 2(C H3) '
_chemical_formula_sum            'C56 H60 F5 N5'
_chemical_formula_weight         898.09
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   15.5418(6)
_cell_length_b                   15.5418(6)
_cell_length_c                   19.8506(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4794.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    281(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0710 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.8914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      281.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1907
_reflns_number_total             2204
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1280
_refine_ls_restrained_S_all      1.324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+17.5128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C3 \\sim C2A \\sim C3A: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
N2 \\sim C4 \\sim C5 \\sim C6 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12
\\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim F2 \\sim F1: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
2. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C2A(0.5) H2AC(0.5) H2AB(0.5) H2AA(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C14(H14), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C12(H12B,H12A,H12C), C2(H2A,H2B,H2C), C2A(H2AC,H2AB,H2AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N2 N 0.1218(3) 0.1736(3) 0.3778(2) 0.0360(8) Uani 1 1 d . U . . .
C4 C 0.0525(3) 0.2164(3) 0.3509(2) 0.0392(8) Uani 1 1 d . U . . .
C5 C 0.1256(3) 0.0912(3) 0.3533(2) 0.0391(8) Uani 1 1 d . U . . .
C6 C 0.0033(3) 0.3069(3) 0.4481(3) 0.0447(8) Uani 1 1 d . U . . .
C8 C 0.0126(3) 0.1598(3) 0.3089(3) 0.0437(9) Uani 1 1 d . U . . .
H8 H -0.036275 0.171040 0.283333 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0173(4) 0.3765(4) 0.4898(3) 0.0479(9) Uani 1 1 d . U . . .
H9 H 0.048347 0.423423 0.473799 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0257(3) 0.3057(3) 0.3723(3) 0.0417(8) Uani 1 1 d . U . . .
C11 C 0.0572(3) 0.0825(3) 0.3109(2) 0.0438(9) Uani 1 1 d . U . . .
H11 H 0.042774 0.032978 0.287256 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0594(3) 0.3288(4) 0.3356(3) 0.0510(12) Uani 1 1 d . U . . .
H12B H -0.050656 0.326010 0.287728 0.076 Uiso 1 1 calc R U . . .
H12A H -0.076721 0.385946 0.347880 0.076 Uiso 1 1 calc R U . . .
H12C H -0.103424 0.288678 0.348355 0.076 Uiso 1 1 calc R U . . .
C13 C -0.0598(4) 0.3092(4) 0.5780(3) 0.0593(10) Uani 1 1 d . U . . .
C14 C -0.0429(4) 0.2384(4) 0.4744(3) 0.0521(9) Uani 1 1 d . U . . .
H14 H -0.052015 0.190169 0.447675 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0142(4) 0.3776(4) 0.5552(3) 0.0540(9) Uani 1 1 d . U . . .
H15 H -0.004111 0.424626 0.583025 0.065 Uiso 1 1 calc R U . . .
C16 C -0.0759(4) 0.2394(4) 0.5395(3) 0.0577(10) Uani 1 1 d . U . . .
H16 H -0.108065 0.193564 0.555976 0.069 Uiso 1 1 calc R U . . .
F2 F -0.0917(3) 0.3109(3) 0.64202(18) 0.0864(12) Uani 1 1 d . U . . .
F1 F 0.250000 0.250000 0.4525(2) 0.0281(11) Uani 1 4 d S T P . .
N1 N 0.250000 0.250000 0.6588(4) 0.0568(15) Uani 1 4 d S TU P . .
C2 C 0.1039(10) 0.1856(10) 0.6450(6) 0.0594(18) Uani 0.5 1 d . U P A 1
H2A H 0.127316 0.193097 0.600631 0.089 Uiso 0.5 1 calc R U P A 1
H2B H 0.052351 0.219232 0.649346 0.089 Uiso 0.5 1 calc R U P A 1
H2C H 0.090691 0.126005 0.652160 0.089 Uiso 0.5 1 calc R U P A 1
C3 C 0.1792(8) 0.2196(8) 0.7049(5) 0.0578(15) Uani 0.5 1 d . U P A 1
H3A H 0.157014 0.265903 0.732641 0.069 Uiso 0.5 1 calc R U P A 1
H3B H 0.198005 0.172550 0.733455 0.069 Uiso 0.5 1 calc R U P A 1
C2A C 0.0974(10) 0.1848(10) 0.6716(6) 0.0590(18) Uani 0.5 1 d . U P A 2
H2AC H 0.050121 0.160125 0.647297 0.088 Uiso 0.5 1 calc R U P A 2
H2AB H 0.077431 0.232949 0.697584 0.088 Uiso 0.5 1 calc R U P A 2
H2AA H 0.121567 0.142373 0.701284 0.088 Uiso 0.5 1 calc R U P A 2
C3A C 0.1789(8) 0.2206(8) 0.6128(5) 0.0581(15) Uani 0.5 1 d . U P A 2
H3AA H 0.197827 0.173874 0.583939 0.070 Uiso 0.5 1 calc R U P A 2
H3AB H 0.157974 0.267472 0.584998 0.070 Uiso 0.5 1 calc R U P A 2
H2 H 0.158(3) 0.194(3) 0.403(2) 0.036(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C4 1.375(6) . ?
N2 C5 1.371(6) . ?
N2 H2 0.82(5) . ?
C4 C8 1.360(7) . ?
C4 C10 1.510(7) . ?
C5 C10 1.522(7) 2 ?
C5 C11 1.361(6) . ?
C6 C9 1.380(7) . ?
C6 C10 1.545(7) . ?
C6 C14 1.385(8) . ?
C8 H8 0.9300 . ?
C8 C11 1.388(7) . ?
C9 H9 0.9300 . ?
C9 C15 1.388(8) . ?
C10 C12 1.552(7) . ?
C11 H11 0.9300 . ?
C12 H12B 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.356(8) . ?
C13 C16 1.350(8) . ?
C13 F2 1.364(7) . ?
C14 H14 0.9300 . ?
C14 C16 1.391(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N1 C3 1.507(12) 4 ?
N1 C3 1.507(12) . ?
N1 C3 1.507(12) 3 ?
N1 C3 1.507(12) 2 ?
N1 C3A 1.505(12) . ?
N1 C3A 1.505(12) 4 ?
N1 C3A 1.505(12) 3 ?
N1 C3A 1.505(12) 2 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.750(17) . ?
C3 H3A 0.9700 . ?
C3 H3A 1.406(16) 2 ?
C3 H3B 1.405(15) 4 ?
C3 H3B 0.9700 . ?
C2A H2AC 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A C3A 1.811(17) . ?
C3A H3AA 0.9700 . ?
C3A H3AA 1.393(16) 4 ?
C3A H3AB 1.395(16) 2 ?
C3A H3AB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N2 H2 126(3) . . ?
C5 N2 C4 110.3(4) . . ?
C5 N2 H2 124(3) . . ?
N2 C4 C10 123.4(4) . . ?
C8 C4 N2 106.4(4) . . ?
C8 C4 C10 129.8(5) . . ?
N2 C5 C10 124.5(4) . 2 ?
C11 C5 N2 106.1(4) . . ?
C11 C5 C10 129.4(4) . 2 ?
C9 C6 C10 123.9(5) . . ?
C9 C6 C14 117.2(5) . . ?
C14 C6 C10 118.4(5) . . ?
C4 C8 H8 125.9 . . ?
C4 C8 C11 108.3(4) . . ?
C11 C8 H8 125.9 . . ?
C6 C9 H9 119.5 . . ?
C6 C9 C15 121.0(5) . . ?
C15 C9 H9 119.5 . . ?
C4 C10 C5 113.0(4) . 4 ?
C4 C10 C6 110.3(4) . . ?
C4 C10 C12 108.4(4) . . ?
C5 C10 C6 112.6(4) 4 . ?
C5 C10 C12 106.9(4) 4 . ?
C6 C10 C12 105.2(4) . . ?
C5 C11 C8 108.8(4) . . ?
C5 C11 H11 125.6 . . ?
C8 C11 H11 125.6 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
C15 C13 F2 119.1(6) . . ?
C16 C13 C15 122.5(6) . . ?
C16 C13 F2 118.4(6) . . ?
C6 C14 H14 118.9 . . ?
C6 C14 C16 122.2(5) . . ?
C16 C14 H14 118.9 . . ?
C9 C15 H15 120.4 . . ?
C13 C15 C9 119.2(6) . . ?
C13 C15 H15 120.4 . . ?
C13 C16 C14 117.8(6) . . ?
C13 C16 H16 121.1 . . ?
C14 C16 H16 121.1 . . ?
C3 N1 C3 68.4(5) . 2 ?
C3 N1 C3 105.2(9) 4 2 ?
C3 N1 C3 105.2(9) 3 . ?
C3 N1 C3 68.4(5) 3 4 ?
C3 N1 C3 68.4(5) 3 2 ?
C3 N1 C3 68.4(5) 4 . ?
C3A N1 C3 112.2(7) . 2 ?
C3A N1 C3 111.1(7) . 4 ?
C3A N1 C3 74.8(5) 4 4 ?
C3A N1 C3 74.8(5) 2 2 ?
C3A N1 C3 111.1(7) 3 2 ?
C3A N1 C3 179.4(8) 4 2 ?
C3A N1 C3 179.4(8) 2 4 ?
C3A N1 C3 112.2(7) 3 4 ?
C3A N1 C3A 68.4(5) . 4 ?
C3A N1 C3A 105.2(9) 2 4 ?
C3A N1 C3A 105.2(9) . 3 ?
C3A N1 C3A 68.4(5) 2 3 ?
C3A N1 C3A 68.4(5) . 2 ?
C3A N1 C3A 68.4(5) 4 3 ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C2 99.8(7) . . ?
N1 C3 H3A 90.7(5) . 2 ?
N1 C3 H3A 111.8 . . ?
N1 C3 H3B 90.7(6) . 4 ?
N1 C3 H3B 111.8 . . ?
C2 C3 H3A 117.6(12) . 2 ?
C2 C3 H3A 111.8 . . ?
C2 C3 H3B 120.0(12) . 4 ?
C2 C3 H3B 111.8 . . ?
H3A C3 H3A 120.4 . 2 ?
H3A C3 H3B 21.2 . 4 ?
H3A C3 H3B 109.5 . . ?
H3B C3 H3A 121.2 4 2 ?
H3B C3 H3A 21.1 . 2 ?
H3B C3 H3B 118.3 . 4 ?
H2AC C2A H2AB 109.5 . . ?
H2AC C2A H2AA 109.5 . . ?
H2AB C2A H2AA 109.5 . . ?
C3A C2A H2AC 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C3A C2A H2AA 109.5 . . ?
N1 C3A C2A 102.4(7) . . ?
N1 C3A H3AA 111.3 . . ?
N1 C3A H3AA 90.8(6) . 4 ?
N1 C3A H3AB 90.8(6) . 2 ?
N1 C3A H3AB 111.3 . . ?
C2A C3A H3AA 111.3 . . ?
C2A C3A H3AA 120.4(12) . 4 ?
C2A C3A H3AB 111.3 . . ?
C2A C3A H3AB 117.3(12) . 2 ?
H3AA C3A H3AA 117.1 . 4 ?
H3AA C3A H3AB 109.2 . . ?
H3AA C3A H3AB 20.5 . 2 ?
H3AB C3A H3AA 20.6 . 4 ?
H3AB C3A H3AA 120.4 2 4 ?
H3AB C3A H3AB 120.0 . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C4 C8 C11 0.5(6) . . . . ?
N2 C4 C10 C5 66.7(6) . . . 4 ?
N2 C4 C10 C6 -60.3(6) . . . . ?
N2 C4 C10 C12 -175.0(5) . . . . ?
N2 C5 C11 C8 0.8(6) . . . . ?
C4 N2 C5 C10 179.8(5) . . . 2 ?
C4 N2 C5 C11 -0.5(6) . . . . ?
C4 C8 C11 C5 -0.9(6) . . . . ?
C5 N2 C4 C8 0.0(6) . . . . ?
C5 N2 C4 C10 174.4(5) . . . . ?
C6 C9 C15 C13 -0.4(8) . . . . ?
C6 C14 C16 C13 -1.7(9) . . . . ?
C8 C4 C10 C5 -120.3(6) . . . 4 ?
C8 C4 C10 C6 112.7(6) . . . . ?
C8 C4 C10 C12 -1.9(7) . . . . ?
C9 C6 C10 C4 147.0(5) . . . . ?
C9 C6 C10 C5 19.7(7) . . . 4 ?
C9 C6 C10 C12 -96.4(6) . . . . ?
C9 C6 C14 C16 1.5(8) . . . . ?
C10 C4 C8 C11 -173.4(5) . . . . ?
C10 C5 C11 C8 -179.5(5) 2 . . . ?
C10 C6 C9 C15 171.7(5) . . . . ?
C10 C6 C14 C16 -171.0(5) . . . . ?
C14 C6 C9 C15 -0.4(8) . . . . ?
C14 C6 C10 C4 -41.0(6) . . . . ?
C14 C6 C10 C5 -168.3(5) . . . 4 ?
C14 C6 C10 C12 75.6(6) . . . . ?
C15 C13 C16 C14 0.9(9) . . . . ?
C16 C13 C15 C9 0.1(9) . . . . ?
F2 C13 C15 C9 -179.1(5) . . . . ?
F2 C13 C16 C14 -179.8(5) . . . . ?
C3 N1 C3 C2 122.0(11) 4 . . . ?
C3 N1 C3 C2 -179.3(11) 3 . . . ?
C3 N1 C3 C2 -120.5(11) 2 . . . ?
C3A N1 C3A C2A 120.3(11) 2 . . . ?
C3A N1 C3A C2A -122.2(11) 4 . . . ?
C3A N1 C3A C2A 179.0(10) 3 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT770_final2_c            
;
PROBLEM: Suspect C-H Bond in CIF: C3 --H3A . 1.41 Ang.
RESPONSE: Due to 4-fold symmetry as well as geometry constrain
methylene carbon atom is geting closer, results in unusual C-H
bond. 
;
####################################################################### 
# 
# 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_final2_a
_database_code_depnum_ccdc_archive 'CCDC 2387267'
loop_
_audit_author_name
_audit_author_address
'Indrajit Saha'
;Ramakrishna Mission Residential College, Narendrapur, Kolkata, India
India
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H44 Cs F4 N4 O, F'
_chemical_formula_sum            'C49 H44 Cs F5 N4 O'
_chemical_formula_weight         932.79
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.6024(3)
_cell_length_b                   17.3934(5)
_cell_length_c                   12.9275(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6420(10)
_cell_angle_gamma                90
_cell_volume                     2158.24(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8704
_cell_measurement_temperature    281(2)
_cell_measurement_theta_max      20.22
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.5619
_exptl_absorpt_correction_T_min  0.5149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.9164.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      281.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2501
_reflns_number_total             4105
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+4.7449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, H24 of C24, H15 of C15, H6 of C6, H3 of C3, H7 of C7, H18
  of C18, H11 of C11, H12 of C12, H25 of C25, H2A of C2, H14 of C14, H19 of C19
 At 1.5 times of:
  All C(H,H,H) groups, H30B of C30, All O(H) groups
2. Others
 Fixed Sof: H21A(0.5) H21B(0.5) H21C(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1A), N2(H2)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
H30A_1 H 0.093(4) 0.204(3) 0.334(3) 0.013(12) Uiso 1 1 d . . . . .
Cs1_1 Cs 0.98529(6) 0.250000 0.77420(5) 0.0677(3) Uani 1 2 d S T P . .
F4_1 F 0.8807(5) 0.250000 1.0160(6) 0.095(2) Uani 1 2 d S T P . .
F2_1 F 0.7011(6) 0.250000 0.2877(5) 0.090(2) Uani 1 2 d S T P . .
F6_1 F 0.8266(4) 0.5090(4) 0.7369(4) 0.123(2) Uani 1 1 d . . . . .
O1_1 O 0.6857(6) 0.250000 0.7088(6) 0.083(3) Uani 1 2 d S T P . .
H1_1 H 0.609(14) 0.250000 0.734(11) 0.125 Uiso 1 2 d S U P . .
N1_1 N 0.2740(4) 0.3449(3) 0.8706(3) 0.0242(10) Uani 1 1 d . . . . .
H1A_1 H 0.367012 0.332255 0.846382 0.029 Uiso 1 1 calc R U . . .
N2_1 N 0.2261(4) 0.3437(2) 0.6173(3) 0.0201(10) Uani 1 1 d . . . . .
H2_1 H 0.325155 0.330187 0.621885 0.024 Uiso 1 1 calc R U . . .
C1_1 C 0.2118(5) 0.4131(3) 0.8443(4) 0.0260(13) Uani 1 1 d . . . . .
C2_1 C 0.1266(6) 0.4322(4) 0.9232(4) 0.0389(15) Uani 1 1 d . . . . .
H2A_1 H 0.069669 0.475383 0.925699 0.047 Uiso 1 1 calc R U . . .
C3_1 C 0.1398(6) 0.3756(4) 0.9993(4) 0.0400(16) Uani 1 1 d . . . . .
H3_1 H 0.093368 0.374728 1.061489 0.048 Uiso 1 1 calc R U . . .
C4_1 C 0.2326(5) 0.3214(3) 0.9671(4) 0.0283(13) Uani 1 1 d . . . . .
C5_1 C 0.1448(5) 0.3220(3) 0.5322(4) 0.0231(12) Uani 1 1 d . . . . .
C6_1 C 0.0463(6) 0.3773(3) 0.5175(4) 0.0390(15) Uani 1 1 d . . . . .
H6_1 H -0.024550 0.376848 0.466884 0.047 Uiso 1 1 calc R U . . .
C7_1 C 0.0697(6) 0.4354(3) 0.5918(4) 0.0400(16) Uani 1 1 d . . . . .
H7_1 H 0.018069 0.480315 0.598144 0.048 Uiso 1 1 calc R U . . .
C8_1 C 0.1805(5) 0.4145(3) 0.6524(4) 0.0240(12) Uani 1 1 d . . . . .
C9_1 C 0.2465(5) 0.4559(3) 0.7452(4) 0.0266(13) Uani 1 1 d . . . . .
C10_1 C 0.4059(5) 0.4649(3) 0.7402(4) 0.0283(13) Uani 1 1 d . . . . .
C11_1 C 0.4784(6) 0.4592(4) 0.6500(5) 0.0450(16) Uani 1 1 d . . . . .
H11_1 H 0.431066 0.446143 0.588685 0.054 Uiso 1 1 calc R U . . .
C12_1 C 0.6205(7) 0.4726(4) 0.6492(6) 0.061(2) Uani 1 1 d . . . . .
H12_1 H 0.668653 0.467559 0.588103 0.073 Uiso 1 1 calc R U . . .
C13_1 C 0.6886(6) 0.4929(5) 0.7377(6) 0.063(2) Uani 1 1 d . . . . .
C14_1 C 0.6235(7) 0.4999(4) 0.8285(6) 0.061(2) Uani 1 1 d . . . . .
H14_1 H 0.672704 0.513535 0.888707 0.073 Uiso 1 1 calc R U . . .
C15_1 C 0.4812(6) 0.4861(4) 0.8295(5) 0.0479(17) Uani 1 1 d . . . . .
H15_1 H 0.434924 0.491028 0.891348 0.058 Uiso 1 1 calc R U . . .
C16_1 C 0.2922(8) 0.250000 1.0186(5) 0.031(2) Uani 1 2 d S T P . .
C17_1 C 0.4522(8) 0.250000 1.0177(6) 0.034(2) Uani 1 2 d S T P . .
C18_1 C 0.5290(6) 0.3178(4) 1.0183(5) 0.0512(18) Uani 1 1 d . . . . .
H18_1 H 0.482327 0.364586 1.019673 0.061 Uiso 1 1 calc R U . . .
C19_1 C 0.6733(7) 0.3175(5) 1.0170(6) 0.068(2) Uani 1 1 d . . . . .
H19_1 H 0.722687 0.363488 1.015434 0.081 Uiso 1 1 calc R U . . .
C20_1 C 0.7405(10) 0.250000 1.0180(8) 0.059(3) Uani 1 2 d S T P . .
C21_1 C 0.6855(11) 0.250000 0.6021(8) 0.090(4) Uani 1 2 d S T P . .
H21A_1 H 0.607581 0.279344 0.575789 0.134 Uiso 0.5 1 calc R U P . .
H21B_1 H 0.678340 0.198112 0.577233 0.134 Uiso 0.5 1 calc R U P . .
H21C_1 H 0.770441 0.272544 0.579113 0.134 Uiso 0.5 1 calc R U P . .
C22_1 C 0.1729(8) 0.250000 0.4705(5) 0.0264(18) Uani 1 2 d S T P . .
C23_1 C 0.3211(8) 0.250000 0.4276(5) 0.0247(18) Uani 1 2 d S T P . .
C24_1 C 0.3863(6) 0.3180(3) 0.4023(4) 0.0366(15) Uani 1 1 d . . . . .
H24_1 H 0.343957 0.364486 0.418151 0.044 Uiso 1 1 calc R U . . .
C25_1 C 0.5133(7) 0.3187(4) 0.3538(5) 0.0515(18) Uani 1 1 d . . . . .
H25_1 H 0.555599 0.364879 0.336359 0.062 Uiso 1 1 calc R U . . .
C26_1 C 0.5747(9) 0.250000 0.3322(7) 0.052(3) Uani 1 2 d S T P . .
C27_1 C 0.1845(6) 0.5376(3) 0.7496(5) 0.0413(15) Uani 1 1 d . . . . .
H27A_1 H 0.203224 0.564356 0.686625 0.062 Uiso 1 1 calc R U . . .
H27B_1 H 0.225997 0.564921 0.807189 0.062 Uiso 1 1 calc R U . . .
H27C_1 H 0.085637 0.534264 0.757905 0.062 Uiso 1 1 calc R U . . .
C29_1 C 0.2481(9) 0.250000 1.1332(6) 0.049(2) Uani 1 2 d S T P . .
H29A_1 H 0.303384 0.286669 1.171781 0.073 Uiso 0.5 1 calc R U P . .
H29B_1 H 0.262196 0.199691 1.162232 0.073 Uiso 0.5 1 calc R U P . .
H29C_1 H 0.151470 0.263640 1.136562 0.073 Uiso 0.5 1 calc R U P . .
C30_1 C 0.0697(9) 0.250000 0.3749(7) 0.033(2) Uani 1 2 d S T P . .
H30B_1 H -0.026(9) 0.250000 0.393(6) 0.049 Uiso 1 2 d S U P . .
F5_1 F 0.4087(4) 0.250000 0.7326(3) 0.0319(10) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1_1 F4_1 3.310(7) . ?
Cs1_1 O1_1 2.975(6) . ?
Cs1_1 N1_1 3.430(4) 1_655 ?
Cs1_1 N1_1 3.430(4) 4_665 ?
Cs1_1 N2_1 3.519(4) 4_665 ?
Cs1_1 N2_1 3.519(4) 1_655 ?
Cs1_1 C1_1 3.672(5) 4_665 ?
Cs1_1 C1_1 3.672(5) 1_655 ?
Cs1_1 C4_1 3.614(5) 1_655 ?
Cs1_1 C4_1 3.614(5) 4_665 ?
Cs1_1 C5_1 3.738(5) 4_665 ?
Cs1_1 C21_1 3.587(11) . ?
Cs1_1 H21C_1 3.236(18) 4_565 ?
F4_1 C20_1 1.348(10) . ?
F2_1 C26_1 1.358(10) . ?
F6_1 C13_1 1.354(7) . ?
O1_1 H1_1 0.81(14) . ?
O1_1 C21_1 1.379(12) . ?
N1_1 H1A_1 0.9800 . ?
N1_1 C1_1 1.366(7) . ?
N1_1 C4_1 1.381(6) . ?
N2_1 H2_1 0.9800 . ?
N2_1 C5_1 1.383(6) . ?
N2_1 C8_1 1.388(6) . ?
C1_1 C2_1 1.368(7) . ?
C1_1 C9_1 1.527(7) . ?
C2_1 H2A_1 0.9300 . ?
C2_1 C3_1 1.396(8) . ?
C3_1 H3_1 0.9300 . ?
C3_1 C4_1 1.370(8) . ?
C4_1 C16_1 1.514(7) . ?
C5_1 C6_1 1.359(7) . ?
C5_1 C22_1 1.513(6) . ?
C6_1 H6_1 0.9300 . ?
C6_1 C7_1 1.409(8) . ?
C7_1 H7_1 0.9300 . ?
C7_1 C8_1 1.353(7) . ?
C8_1 C9_1 1.522(7) . ?
C9_1 C10_1 1.541(7) . ?
C9_1 C27_1 1.542(8) . ?
C10_1 C11_1 1.379(7) . ?
C10_1 C15_1 1.394(8) . ?
C11_1 H11_1 0.9300 . ?
C11_1 C12_1 1.385(8) . ?
C12_1 H12_1 0.9300 . ?
C12_1 C13_1 1.350(10) . ?
C13_1 C14_1 1.350(10) . ?
C14_1 H14_1 0.9300 . ?
C14_1 C15_1 1.388(8) . ?
C15_1 H15_1 0.9300 . ?
C16_1 C17_1 1.536(10) . ?
C16_1 C29_1 1.553(10) . ?
C17_1 C18_1 1.391(7) . ?
C17_1 C18_1 1.391(7) 4_565 ?
C18_1 H18_1 0.9300 . ?
C18_1 C19_1 1.386(9) . ?
C19_1 H19_1 0.9300 . ?
C19_1 C20_1 1.340(9) . ?
C21_1 H21A_1 0.96(8) 4_565 ?
C21_1 H21A_1 0.9600 . ?
C21_1 H21B_1 0.9600 . ?
C21_1 H21B_1 0.960(13) 4_565 ?
C21_1 H21C_1 0.9600 . ?
C21_1 H21C_1 0.96(7) 4_565 ?
C22_1 C23_1 1.542(10) . ?
C22_1 C30_1 1.561(10) . ?
C23_1 C24_1 1.382(7) 4_565 ?
C23_1 C24_1 1.382(7) . ?
C24_1 H24_1 0.9300 . ?
C24_1 C25_1 1.388(8) . ?
C25_1 H25_1 0.9300 . ?
C25_1 C26_1 1.365(8) . ?
C27_1 H27A_1 0.9600 . ?
C27_1 H27B_1 0.9600 . ?
C27_1 H27C_1 0.9600 . ?
C29_1 H29A_1 0.9600 . ?
C29_1 H29A_1 0.96(7) 4_565 ?
C29_1 H29B_1 0.96(4) 4_565 ?
C29_1 H29B_1 0.9600 . ?
C29_1 H29C_1 0.96(4) 4_565 ?
C29_1 H29C_1 0.9600 . ?
C30_1 H30A_1 0.98(4) . ?
C30_1 H30B_1 0.96(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
F4_1 Cs1_1 N1_1 85.46(10) . 1_655 ?
F4_1 Cs1_1 N1_1 85.46(10) . 4_665 ?
F4_1 Cs1_1 N2_1 140.02(9) . 1_655 ?
F4_1 Cs1_1 N2_1 140.02(9) . 4_665 ?
F4_1 Cs1_1 C1_1 87.75(10) . 4_665 ?
F4_1 Cs1_1 C1_1 87.75(10) . 1_655 ?
F4_1 Cs1_1 C4_1 63.87(12) . 4_665 ?
F4_1 Cs1_1 C4_1 63.87(12) . 1_655 ?
F4_1 Cs1_1 C5_1 158.88(9) . 4_665 ?
F4_1 Cs1_1 C21_1 109.0(2) . . ?
F4_1 Cs1_1 H21C_1 122.1(4) . 4_565 ?
O1_1 Cs1_1 F4_1 87.20(18) . . ?
O1_1 Cs1_1 N1_1 150.24(8) . 4_665 ?
O1_1 Cs1_1 N1_1 150.24(8) . 1_655 ?
O1_1 Cs1_1 N2_1 118.83(14) . 1_655 ?
O1_1 Cs1_1 N2_1 118.83(14) . 4_665 ?
O1_1 Cs1_1 C1_1 129.14(8) . 4_665 ?
O1_1 Cs1_1 C1_1 129.14(8) . 1_655 ?
O1_1 Cs1_1 C4_1 143.80(14) . 1_655 ?
O1_1 Cs1_1 C4_1 143.80(15) . 4_665 ?
O1_1 Cs1_1 C5_1 100.27(16) . 4_665 ?
O1_1 Cs1_1 C21_1 21.8(2) . . ?
O1_1 Cs1_1 H21C_1 35.8(8) . 4_565 ?
N1_1 Cs1_1 N1_1 57.53(15) 1_655 4_665 ?
N1_1 Cs1_1 N2_1 83.95(9) 4_665 1_655 ?
N1_1 Cs1_1 N2_1 56.57(9) 4_665 4_665 ?
N1_1 Cs1_1 N2_1 83.95(9) 1_655 4_665 ?
N1_1 Cs1_1 N2_1 56.57(9) 1_655 1_655 ?
N1_1 Cs1_1 C1_1 79.35(12) 1_655 4_665 ?
N1_1 Cs1_1 C1_1 79.35(12) 4_665 1_655 ?
N1_1 Cs1_1 C1_1 21.84(10) 1_655 1_655 ?
N1_1 Cs1_1 C1_1 21.84(10) 4_665 4_665 ?
N1_1 Cs1_1 C4_1 53.59(11) 4_665 1_655 ?
N1_1 Cs1_1 C4_1 22.42(10) 1_655 1_655 ?
N1_1 Cs1_1 C4_1 53.59(11) 1_655 4_665 ?
N1_1 Cs1_1 C4_1 22.42(10) 4_665 4_665 ?
N1_1 Cs1_1 C5_1 78.27(10) 4_665 4_665 ?
N1_1 Cs1_1 C5_1 96.83(10) 1_655 4_665 ?
N1_1 Cs1_1 C21_1 148.34(10) 4_665 . ?
N1_1 Cs1_1 C21_1 148.34(10) 1_655 . ?
N1_1 Cs1_1 H21C_1 135.7(15) 4_665 4_565 ?
N1_1 Cs1_1 H21C_1 146.3(7) 1_655 4_565 ?
N2_1 Cs1_1 N2_1 55.17(13) 4_665 1_655 ?
N2_1 Cs1_1 C1_1 96.05(10) 1_655 4_665 ?
N2_1 Cs1_1 C1_1 52.42(10) 1_655 1_655 ?
N2_1 Cs1_1 C1_1 96.05(10) 4_665 1_655 ?
N2_1 Cs1_1 C1_1 52.42(10) 4_665 4_665 ?
N2_1 Cs1_1 C4_1 78.98(10) 1_655 1_655 ?
N2_1 Cs1_1 C4_1 78.98(10) 4_665 4_665 ?
N2_1 Cs1_1 C4_1 97.30(10) 1_655 4_665 ?
N2_1 Cs1_1 C4_1 97.30(10) 4_665 1_655 ?
N2_1 Cs1_1 C5_1 21.70(9) 4_665 4_665 ?
N2_1 Cs1_1 C5_1 51.76(10) 1_655 4_665 ?
N2_1 Cs1_1 C21_1 99.88(16) 1_655 . ?
N2_1 Cs1_1 C21_1 99.88(16) 4_665 . ?
N2_1 Cs1_1 H21C_1 91.2(3) 1_655 4_565 ?
N2_1 Cs1_1 H21C_1 84.8(11) 4_665 4_565 ?
C1_1 Cs1_1 C1_1 101.14(17) 1_655 4_665 ?
C1_1 Cs1_1 C5_1 72.16(11) 4_665 4_665 ?
C1_1 Cs1_1 C5_1 102.19(11) 1_655 4_665 ?
C1_1 Cs1_1 H21C_1 130.2(11) 1_655 4_565 ?
C1_1 Cs1_1 H21C_1 117.3(15) 4_665 4_565 ?
C4_1 Cs1_1 C1_1 73.88(12) 1_655 4_665 ?
C4_1 Cs1_1 C1_1 73.88(13) 4_665 1_655 ?
C4_1 Cs1_1 C1_1 36.04(12) 4_665 4_665 ?
C4_1 Cs1_1 C1_1 36.04(12) 1_655 1_655 ?
C4_1 Cs1_1 C4_1 40.20(18) 1_655 4_665 ?
C4_1 Cs1_1 C5_1 114.56(11) 1_655 4_665 ?
C4_1 Cs1_1 C5_1 100.68(11) 4_665 4_665 ?
C4_1 Cs1_1 H21C_1 152.6(15) 4_665 4_565 ?
C4_1 Cs1_1 H21C_1 166.2(12) 1_655 4_565 ?
C5_1 Cs1_1 H21C_1 64.8(10) 4_665 4_565 ?
C21_1 Cs1_1 C1_1 127.75(9) . 4_665 ?
C21_1 Cs1_1 C1_1 127.75(9) . 1_655 ?
C21_1 Cs1_1 C4_1 158.07(11) . 1_655 ?
C21_1 Cs1_1 C4_1 158.07(11) . 4_665 ?
C21_1 Cs1_1 C5_1 79.74(18) . 4_665 ?
C21_1 Cs1_1 H21C_1 15.1(11) . 4_565 ?
C20_1 F4_1 Cs1_1 110.4(6) . . ?
Cs1_1 O1_1 H1_1 140(10) . . ?
C21_1 O1_1 Cs1_1 104.9(6) . . ?
C21_1 O1_1 H1_1 115(10) . . ?
Cs1_1 N1_1 H1A_1 120.7 1_455 . ?
C1_1 N1_1 Cs1_1 89.1(3) . 1_455 ?
C1_1 N1_1 H1A_1 120.7 . . ?
C1_1 N1_1 C4_1 110.3(4) . . ?
C4_1 N1_1 Cs1_1 86.3(3) . 1_455 ?
C4_1 N1_1 H1A_1 120.7 . . ?
Cs1_1 N2_1 H2_1 120.5 1_455 . ?
C5_1 N2_1 Cs1_1 88.1(3) . 1_455 ?
C5_1 N2_1 H2_1 120.5 . . ?
C5_1 N2_1 C8_1 109.0(4) . . ?
C8_1 N2_1 Cs1_1 90.2(3) . 1_455 ?
C8_1 N2_1 H2_1 120.5 . . ?
N1_1 C1_1 Cs1_1 69.0(3) . 1_455 ?
N1_1 C1_1 C2_1 107.0(5) . . ?
N1_1 C1_1 C9_1 121.9(4) . . ?
C2_1 C1_1 Cs1_1 90.5(3) . 1_455 ?
C2_1 C1_1 C9_1 131.1(5) . . ?
C9_1 C1_1 Cs1_1 108.2(3) . 1_455 ?
C1_1 C2_1 H2A_1 126.0 . . ?
C1_1 C2_1 C3_1 108.1(5) . . ?
C3_1 C2_1 H2A_1 126.0 . . ?
Cs1_1 C3_1 H3_1 117.1 1_455 . ?
C2_1 C3_1 Cs1_1 81.0(3) . 1_455 ?
C2_1 C3_1 H3_1 125.8 . . ?
C4_1 C3_1 Cs1_1 67.9(3) . 1_455 ?
C4_1 C3_1 C2_1 108.5(5) . . ?
C4_1 C3_1 H3_1 125.8 . . ?
N1_1 C4_1 Cs1_1 71.3(3) . 1_455 ?
N1_1 C4_1 C16_1 121.7(5) . . ?
C3_1 C4_1 Cs1_1 91.5(3) . 1_455 ?
C3_1 C4_1 N1_1 106.1(5) . . ?
C3_1 C4_1 C16_1 132.2(5) . . ?
C16_1 C4_1 Cs1_1 104.8(3) . 1_455 ?
N2_1 C5_1 Cs1_1 70.2(2) . 1_455 ?
N2_1 C5_1 C22_1 122.7(5) . . ?
C6_1 C5_1 Cs1_1 93.1(3) . 1_455 ?
C6_1 C5_1 N2_1 107.1(4) . . ?
C6_1 C5_1 C22_1 130.2(5) . . ?
C22_1 C5_1 Cs1_1 104.3(3) . 1_455 ?
C5_1 C6_1 H6_1 125.8 . . ?
C5_1 C6_1 C7_1 108.4(5) . . ?
C7_1 C6_1 H6_1 125.8 . . ?
C6_1 C7_1 H7_1 126.0 . . ?
C8_1 C7_1 C6_1 108.0(5) . . ?
C8_1 C7_1 H7_1 126.0 . . ?
N2_1 C8_1 Cs1_1 68.3(2) . 1_455 ?
N2_1 C8_1 C9_1 123.3(4) . . ?
C7_1 C8_1 Cs1_1 93.1(4) . 1_455 ?
C7_1 C8_1 N2_1 107.4(5) . . ?
C7_1 C8_1 C9_1 129.2(5) . . ?
C9_1 C8_1 Cs1_1 103.3(3) . 1_455 ?
C1_1 C9_1 C10_1 109.0(4) . . ?
C1_1 C9_1 C27_1 108.9(4) . . ?
C8_1 C9_1 C1_1 109.5(4) . . ?
C8_1 C9_1 C10_1 114.0(4) . . ?
C8_1 C9_1 C27_1 108.2(4) . . ?
C10_1 C9_1 C27_1 107.0(4) . . ?
C11_1 C10_1 C9_1 123.6(5) . . ?
C11_1 C10_1 C15_1 117.2(5) . . ?
C15_1 C10_1 C9_1 119.0(5) . . ?
C10_1 C11_1 H11_1 119.5 . . ?
C10_1 C11_1 C12_1 121.0(6) . . ?
C12_1 C11_1 H11_1 119.5 . . ?
C11_1 C12_1 H12_1 120.3 . . ?
C13_1 C12_1 C11_1 119.4(6) . . ?
C13_1 C12_1 H12_1 120.3 . . ?
C12_1 C13_1 F6_1 119.8(7) . . ?
C12_1 C13_1 C14_1 122.4(6) . . ?
C14_1 C13_1 F6_1 117.8(7) . . ?
C13_1 C14_1 H14_1 120.9 . . ?
C13_1 C14_1 C15_1 118.3(6) . . ?
C15_1 C14_1 H14_1 120.9 . . ?
C10_1 C15_1 H15_1 119.1 . . ?
C14_1 C15_1 C10_1 121.7(6) . . ?
C14_1 C15_1 H15_1 119.1 . . ?
C4_1 C16_1 C4_1 110.2(6) . 4_565 ?
C4_1 C16_1 C17_1 111.2(4) . . ?
C4_1 C16_1 C17_1 111.2(4) 4_565 . ?
C4_1 C16_1 C29_1 108.1(4) 4_565 . ?
C4_1 C16_1 C29_1 108.1(4) . . ?
C17_1 C16_1 C29_1 107.9(6) . . ?
C18_1 C17_1 C16_1 122.0(4) . . ?
C18_1 C17_1 C16_1 122.0(4) 4_565 . ?
C18_1 C17_1 C18_1 115.9(7) 4_565 . ?
C17_1 C18_1 H18_1 119.1 . . ?
C19_1 C18_1 C17_1 121.9(7) . . ?
C19_1 C18_1 H18_1 119.1 . . ?
C18_1 C19_1 H19_1 120.5 . . ?
C20_1 C19_1 C18_1 118.9(8) . . ?
C20_1 C19_1 H19_1 120.5 . . ?
C19_1 C20_1 F4_1 118.7(5) . . ?
C19_1 C20_1 F4_1 118.7(5) 4_565 . ?
C19_1 C20_1 C19_1 122.5(9) 4_565 . ?
Cs1_1 C21_1 H21A_1 145(3) . 4_565 ?
Cs1_1 C21_1 H21A_1 145.4 . . ?
Cs1_1 C21_1 H21B_1 105(4) . 4_565 ?
Cs1_1 C21_1 H21B_1 104.9 . . ?
Cs1_1 C21_1 H21C_1 61.20(15) . 4_565 ?
Cs1_1 C21_1 H21C_1 61.2 . . ?
O1_1 C21_1 Cs1_1 53.3(5) . . ?
O1_1 C21_1 H21A_1 109.5(18) . 4_565 ?
O1_1 C21_1 H21A_1 109.5 . . ?
O1_1 C21_1 H21B_1 109.5(3) . 4_565 ?
O1_1 C21_1 H21B_1 109.5 . . ?
O1_1 C21_1 H21C_1 109.5(15) . 4_565 ?
O1_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21A_1 64.2 . 4_565 ?
H21A_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 48.2 . 4_565 ?
H21A_1 C21_1 H21B_1 109.5 4_565 4_565 ?
H21A_1 C21_1 H21C_1 140.1 . 4_565 ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 4_565 4_565 ?
H21B_1 C21_1 H21A_1 48.2 . 4_565 ?
H21B_1 C21_1 H21B_1 140.1 . 4_565 ?
H21B_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 4_565 4_565 ?
H21B_1 C21_1 H21C_1 64.2 . 4_565 ?
H21C_1 C21_1 H21A_1 140.1 . 4_565 ?
H21C_1 C21_1 H21B_1 64.2 . 4_565 ?
H21C_1 C21_1 H21C_1 48.2 . 4_565 ?
C5_1 C22_1 C5_1 111.7(6) . 4_565 ?
C5_1 C22_1 C23_1 111.7(4) 4_565 . ?
C5_1 C22_1 C23_1 111.7(4) . . ?
C5_1 C22_1 C30_1 107.4(4) . . ?
C5_1 C22_1 C30_1 107.4(4) 4_565 . ?
C23_1 C22_1 C30_1 106.7(6) . . ?
C24_1 C23_1 C22_1 120.9(4) . . ?
C24_1 C23_1 C22_1 120.9(4) 4_565 . ?
C24_1 C23_1 C24_1 117.7(7) 4_565 . ?
C23_1 C24_1 H24_1 119.2 . . ?
C23_1 C24_1 C25_1 121.6(6) . . ?
C25_1 C24_1 H24_1 119.2 . . ?
C24_1 C25_1 H25_1 120.8 . . ?
C26_1 C25_1 C24_1 118.3(6) . . ?
C26_1 C25_1 H25_1 120.8 . . ?
F2_1 C26_1 C25_1 118.9(4) . 4_565 ?
F2_1 C26_1 C25_1 118.9(4) . . ?
C25_1 C26_1 C25_1 122.3(8) . 4_565 ?
C9_1 C27_1 H27A_1 109.5 . . ?
C9_1 C27_1 H27B_1 109.5 . . ?
C9_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
C16_1 C29_1 H29A_1 109.5(16) . 4_565 ?
C16_1 C29_1 H29A_1 109.5 . . ?
C16_1 C29_1 H29B_1 109.5 . . ?
C16_1 C29_1 H29B_1 109.5(8) . 4_565 ?
C16_1 C29_1 H29C_1 109.5 . . ?
C16_1 C29_1 H29C_1 109.5(9) . 4_565 ?
H29A_1 C29_1 H29A_1 83.3 . 4_565 ?
H29A_1 C29_1 H29B_1 28.6 . 4_565 ?
H29A_1 C29_1 H29B_1 109.5 4_565 4_565 ?
H29A_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 131.4 . 4_565 ?
H29A_1 C29_1 H29C_1 109.5 4_565 4_565 ?
H29B_1 C29_1 H29A_1 28.6 . 4_565 ?
H29B_1 C29_1 H29B_1 131.4 . 4_565 ?
H29B_1 C29_1 H29C_1 109.5 4_565 4_565 ?
H29B_1 C29_1 H29C_1 83.3 . 4_565 ?
H29B_1 C29_1 H29C_1 109.5 . . ?
H29C_1 C29_1 H29A_1 131.4 . 4_565 ?
H29C_1 C29_1 H29B_1 83.3 . 4_565 ?
H29C_1 C29_1 H29C_1 28.6 . 4_565 ?
H30A_1 C30_1 H30A_1 108(5) . 4_565 ?
H30A_1 C30_1 H30B_1 112(4) . . ?
C22_1 C30_1 H30A_1 106(3) . 4_565 ?
C22_1 C30_1 H30A_1 106(3) . . ?
C22_1 C30_1 H30B_1 113(5) . . ?
H30B_1 C30_1 H30A_1 112(4) . 4_565 ?

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
Cs1_1 F4_1 C20_1 C19_1 88.7(8) . . . 4_565 ?
Cs1_1 F4_1 C20_1 C19_1 -88.7(8) . . . . ?
Cs1_1 N1_1 C1_1 C2_1 83.8(4) 1_455 . . . ?
Cs1_1 N1_1 C1_1 C9_1 -98.9(4) 1_455 . . . ?
Cs1_1 N1_1 C4_1 C3_1 -86.0(4) 1_455 . . . ?
Cs1_1 N1_1 C4_1 C16_1 96.1(5) 1_455 . . . ?
Cs1_1 N2_1 C5_1 C6_1 87.1(4) 1_455 . . . ?
Cs1_1 N2_1 C5_1 C22_1 -94.7(5) 1_455 . . . ?
Cs1_1 N2_1 C8_1 C7_1 -86.3(4) 1_455 . . . ?
Cs1_1 N2_1 C8_1 C9_1 91.9(4) 1_455 . . . ?
Cs1_1 C1_1 C2_1 C3_1 69.5(4) 1_455 . . . ?
Cs1_1 C1_1 C9_1 C8_1 -2.3(4) 1_455 . . . ?
Cs1_1 C1_1 C9_1 C10_1 -127.6(3) 1_455 . . . ?
Cs1_1 C1_1 C9_1 C27_1 115.9(4) 1_455 . . . ?
Cs1_1 C3_1 C4_1 N1_1 70.9(3) 1_455 . . . ?
Cs1_1 C3_1 C4_1 C16_1 -111.5(6) 1_455 . . . ?
Cs1_1 C4_1 C16_1 C4_1 2.9(6) 1_455 . . 4_565 ?
Cs1_1 C4_1 C16_1 C17_1 126.8(4) 1_455 . . . ?
Cs1_1 C4_1 C16_1 C29_1 -114.9(4) 1_455 . . . ?
Cs1_1 C5_1 C6_1 C7_1 72.4(5) 1_455 . . . ?
Cs1_1 C5_1 C22_1 C5_1 -7.1(6) 1_455 . . 4_565 ?
Cs1_1 C5_1 C22_1 C23_1 -133.0(4) 1_455 . . . ?
Cs1_1 C5_1 C22_1 C30_1 110.4(5) 1_455 . . . ?
Cs1_1 C8_1 C9_1 C1_1 2.2(4) 1_455 . . . ?
Cs1_1 C8_1 C9_1 C10_1 124.6(4) 1_455 . . . ?
Cs1_1 C8_1 C9_1 C27_1 -116.5(4) 1_455 . . . ?
F6_1 C13_1 C14_1 C15_1 177.9(7) . . . . ?
N1_1 C1_1 C2_1 C3_1 1.3(6) . . . . ?
N1_1 C1_1 C9_1 C8_1 73.9(6) . . . . ?
N1_1 C1_1 C9_1 C10_1 -51.5(6) . . . . ?
N1_1 C1_1 C9_1 C27_1 -167.9(4) . . . . ?
N1_1 C4_1 C16_1 C4_1 -73.9(7) . . . 4_565 ?
N1_1 C4_1 C16_1 C17_1 49.9(7) . . . . ?
N1_1 C4_1 C16_1 C29_1 168.2(5) . . . . ?
N2_1 C5_1 C6_1 C7_1 2.2(6) . . . . ?
N2_1 C5_1 C22_1 C5_1 68.4(7) . . . 4_565 ?
N2_1 C5_1 C22_1 C23_1 -57.5(6) . . . . ?
N2_1 C5_1 C22_1 C30_1 -174.2(5) . . . . ?
N2_1 C8_1 C9_1 C1_1 -70.4(6) . . . . ?
N2_1 C8_1 C9_1 C10_1 52.0(6) . . . . ?
N2_1 C8_1 C9_1 C27_1 171.0(4) . . . . ?
C1_1 N1_1 C4_1 Cs1_1 87.7(3) . . . 1_455 ?
C1_1 N1_1 C4_1 C3_1 1.7(6) . . . . ?
C1_1 N1_1 C4_1 C16_1 -176.2(5) . . . . ?
C1_1 C2_1 C3_1 Cs1_1 -63.3(4) . . . 1_455 ?
C1_1 C2_1 C3_1 C4_1 -0.3(7) . . . . ?
C1_1 C9_1 C10_1 C11_1 142.2(5) . . . . ?
C1_1 C9_1 C10_1 C15_1 -43.2(7) . . . . ?
C2_1 C1_1 C9_1 C8_1 -109.6(6) . . . . ?
C2_1 C1_1 C9_1 C10_1 125.0(6) . . . . ?
C2_1 C1_1 C9_1 C27_1 8.6(7) . . . . ?
C2_1 C3_1 C4_1 Cs1_1 -71.7(4) . . . 1_455 ?
C2_1 C3_1 C4_1 N1_1 -0.8(6) . . . . ?
C2_1 C3_1 C4_1 C16_1 176.7(6) . . . . ?
C3_1 C4_1 C16_1 C4_1 108.9(6) . . . 4_565 ?
C3_1 C4_1 C16_1 C17_1 -127.3(7) . . . . ?
C3_1 C4_1 C16_1 C29_1 -9.0(9) . . . . ?
C4_1 N1_1 C1_1 Cs1_1 -85.7(3) . . . 1_455 ?
C4_1 N1_1 C1_1 C2_1 -1.9(6) . . . . ?
C4_1 N1_1 C1_1 C9_1 175.4(4) . . . . ?
C4_1 C16_1 C17_1 C18_1 -29.0(9) 4_565 . . 4_565 ?
C4_1 C16_1 C17_1 C18_1 -152.3(6) . . . 4_565 ?
C4_1 C16_1 C17_1 C18_1 152.3(6) 4_565 . . . ?
C4_1 C16_1 C17_1 C18_1 29.0(9) . . . . ?
C5_1 N2_1 C8_1 Cs1_1 88.1(3) . . . 1_455 ?
C5_1 N2_1 C8_1 C7_1 1.8(6) . . . . ?
C5_1 N2_1 C8_1 C9_1 -180.0(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 -1.1(7) . . . . ?
C5_1 C22_1 C23_1 C24_1 -30.8(8) . . . . ?
C5_1 C22_1 C23_1 C24_1 -156.7(5) 4_565 . . . ?
C5_1 C22_1 C23_1 C24_1 30.8(8) 4_565 . . 4_565 ?
C5_1 C22_1 C23_1 C24_1 156.7(5) . . . 4_565 ?
C6_1 C5_1 C22_1 C5_1 -113.9(6) . . . 4_565 ?
C6_1 C5_1 C22_1 C23_1 120.2(7) . . . . ?
C6_1 C5_1 C22_1 C30_1 3.6(8) . . . . ?
C6_1 C7_1 C8_1 Cs1_1 -68.6(4) . . . 1_455 ?
C6_1 C7_1 C8_1 N2_1 -0.5(6) . . . . ?
C6_1 C7_1 C8_1 C9_1 -178.5(5) . . . . ?
C7_1 C8_1 C9_1 C1_1 107.4(6) . . . . ?
C7_1 C8_1 C9_1 C10_1 -130.2(6) . . . . ?
C7_1 C8_1 C9_1 C27_1 -11.2(7) . . . . ?
C8_1 N2_1 C5_1 Cs1_1 -89.6(3) . . . 1_455 ?
C8_1 N2_1 C5_1 C6_1 -2.5(5) . . . . ?
C8_1 N2_1 C5_1 C22_1 175.7(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 19.4(7) . . . . ?
C8_1 C9_1 C10_1 C15_1 -165.9(5) . . . . ?
C9_1 C1_1 C2_1 C3_1 -175.6(5) . . . . ?
C9_1 C10_1 C11_1 C12_1 175.9(6) . . . . ?
C9_1 C10_1 C15_1 C14_1 -175.8(6) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.3(11) . . . . ?
C11_1 C10_1 C15_1 C14_1 -0.8(10) . . . . ?
C11_1 C12_1 C13_1 F6_1 -177.5(7) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.9(12) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.6(12) . . . . ?
C13_1 C14_1 C15_1 C10_1 0.5(11) . . . . ?
C15_1 C10_1 C11_1 C12_1 1.2(9) . . . . ?
C16_1 C17_1 C18_1 C19_1 -179.7(7) . . . . ?
C17_1 C18_1 C19_1 C20_1 -1.9(12) . . . . ?
C18_1 C17_1 C18_1 C19_1 1.6(12) 4_565 . . . ?
C18_1 C19_1 C20_1 F4_1 179.5(8) . . . . ?
C18_1 C19_1 C20_1 C19_1 2.1(16) . . . 4_565 ?
C22_1 C5_1 C6_1 C7_1 -175.8(5) . . . . ?
C22_1 C23_1 C24_1 C25_1 -173.2(6) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.8(10) . . . . ?
C24_1 C23_1 C24_1 C25_1 -0.4(11) 4_565 . . . ?
C24_1 C25_1 C26_1 F2_1 -177.9(7) . . . . ?
C24_1 C25_1 C26_1 C25_1 2.1(13) . . . 4_565 ?
C27_1 C9_1 C10_1 C11_1 -100.2(6) . . . . ?
C27_1 C9_1 C10_1 C15_1 74.5(6) . . . . ?
C29_1 C16_1 C17_1 C18_1 -89.3(6) . . . . ?
C29_1 C16_1 C17_1 C18_1 89.3(6) . . . 4_565 ?
C30_1 C22_1 C23_1 C24_1 86.3(6) . . . . ?
C30_1 C22_1 C23_1 C24_1 -86.3(6) . . . 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 2387266'
loop_
_audit_author_name
_audit_author_address
'Indrajit Saha'
;Ramakrishna Mission Residential College, Narendrapur, Kolkata, India
India
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H40 F4 N4'
_chemical_formula_sum            'C48 H40 F4 N4'
_chemical_formula_weight         748.84
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3994(3)
_cell_length_b                   9.7222(4)
_cell_length_c                   11.2104(5)
_cell_angle_alpha                73.502(2)
_cell_angle_beta                 71.940(2)
_cell_angle_gamma                84.606(2)
_cell_volume                     933.85(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6014
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.5031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0599 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.8914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_preparation       normal
_exptl_crystal_recrystallization_method 'normal condition'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14233
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2565
_reflns_number_total             3481
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+0.1749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N002(H002), N004(H004), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S)
1.b Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00O(H00J,H00K,H00L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
F2 F 0.21785(12) 0.59436(15) 0.54788(13) 0.0746(4) Uani 1 1 d . . . . .
N002 N 0.96726(14) 0.72513(14) 0.37155(13) 0.0373(3) Uani 1 1 d . . . . .
H002 H 0.976314 0.638101 0.415178 0.045 Uiso 1 1 calc R U . . .
F1 F 0.23960(12) 0.15748(16) 0.94830(15) 0.0882(5) Uani 1 1 d . . . . .
N004 N 0.80920(15) 0.53726(14) 0.68065(13) 0.0372(3) Uani 1 1 d . . . . .
H004 H 0.769680 0.497746 0.639013 0.045 Uiso 1 1 calc R U . . .
C005 C 0.86509(17) 0.46334(18) 0.78170(15) 0.0347(4) Uani 1 1 d . . . . .
C006 C 0.82559(17) 0.68315(17) 0.65581(16) 0.0358(4) Uani 1 1 d . . . . .
C007 C 0.87544(17) 0.82632(17) 0.42153(17) 0.0370(4) Uani 1 1 d . . . . .
C008 C 0.84517(18) 0.30247(18) 0.84054(16) 0.0371(4) Uani 1 1 d . . . . .
C009 C 1.04297(17) 0.78168(18) 0.24210(16) 0.0367(4) Uani 1 1 d . . . . .
C00A C 0.68119(17) 0.26298(18) 0.86354(16) 0.0379(4) Uani 1 1 d . . . . .
C00B C 0.61614(18) 0.73597(17) 0.55379(16) 0.0378(4) Uani 1 1 d . . . . .
C00C C 0.76353(18) 0.79212(17) 0.55651(16) 0.0388(4) Uani 1 1 d . . . . .
C00D C 0.64259(19) 0.1469(2) 0.83329(18) 0.0462(4) Uani 1 1 d . . . . .
H00D H 0.717697 0.091210 0.792952 0.055 Uiso 1 1 calc R U . . .
C00E C 0.89398(19) 0.94949(19) 0.32219(19) 0.0478(5) Uani 1 1 d . . . . .
H00E H 0.846238 1.036758 0.327387 0.057 Uiso 1 1 calc R U . . .
C00F C 0.5978(2) 0.71950(19) 0.44107(17) 0.0459(4) Uani 1 1 d . . . . .
H00F H 0.677013 0.740771 0.364581 0.055 Uiso 1 1 calc R U . . .
C00G C 0.92361(19) 0.5640(2) 0.81584(17) 0.0454(4) Uani 1 1 d . . . . .
H00G H 0.971577 0.545840 0.879957 0.054 Uiso 1 1 calc R U . . .
C00H C 0.8992(2) 0.7009(2) 0.73747(18) 0.0470(5) Uani 1 1 d . . . . .
H00H H 0.928489 0.788002 0.741097 0.056 Uiso 1 1 calc R U . . .
C00I C 0.99792(19) 0.9213(2) 0.21058(19) 0.0492(5) Uani 1 1 d . . . . .
H00I H 1.030347 0.986799 0.129189 0.059 Uiso 1 1 calc R U . . .
C00J C 0.3486(2) 0.6426(2) 0.5506(2) 0.0504(5) Uani 1 1 d . . . . .
C00K C 0.8715(2) 0.2620(2) 0.97619(18) 0.0552(5) Uani 1 1 d . . . . .
H00A H 0.972906 0.283324 0.966188 0.083 Uiso 1 1 calc R U . . .
H00B H 0.853731 0.161345 1.016430 0.083 Uiso 1 1 calc R U . . .
H00C H 0.804243 0.316113 1.029945 0.083 Uiso 1 1 calc R U . . .
C00L C 0.3853(2) 0.1921(2) 0.9204(2) 0.0561(5) Uani 1 1 d . . . . .
C00M C 0.4643(2) 0.6721(2) 0.43916(19) 0.0524(5) Uani 1 1 d . . . . .
H00M H 0.454254 0.660668 0.362590 0.063 Uiso 1 1 calc R U . . .
C00N C 0.4934(2) 0.1107(2) 0.8617(2) 0.0564(5) Uani 1 1 d . . . . .
H00N H 0.468898 0.031986 0.840674 0.068 Uiso 1 1 calc R U . . .
C00O C 0.7283(2) 0.9330(2) 0.5990(2) 0.0576(5) Uani 1 1 d . . . . .
H00J H 0.819661 0.973505 0.594658 0.086 Uiso 1 1 calc R U . . .
H00K H 0.662903 0.912965 0.686702 0.086 Uiso 1 1 calc R U . . .
H00L H 0.680466 0.999958 0.541912 0.086 Uiso 1 1 calc R U . . .
C00P C 0.4946(2) 0.7025(2) 0.6659(2) 0.0573(5) Uani 1 1 d . . . . .
H00P H 0.503979 0.711026 0.743648 0.069 Uiso 1 1 calc R U . . .
C00Q C 0.3598(2) 0.6567(3) 0.6646(2) 0.0645(6) Uani 1 1 d . . . . .
H00Q H 0.279067 0.636145 0.740001 0.077 Uiso 1 1 calc R U . . .
C00R C 0.5658(2) 0.3432(2) 0.9226(2) 0.0641(6) Uani 1 1 d . . . . .
H00R H 0.588564 0.423038 0.943137 0.077 Uiso 1 1 calc R U . . .
C00S C 0.4175(2) 0.3080(3) 0.9519(3) 0.0728(7) Uani 1 1 d . . . . .
H00S H 0.341258 0.362544 0.992432 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 C00J 1.367(2) . ?
N002 H002 0.8600 . ?
N002 C007 1.371(2) . ?
N002 C009 1.377(2) . ?
F1 C00L 1.359(2) . ?
N004 H004 0.8600 . ?
N004 C005 1.382(2) . ?
N004 C006 1.380(2) . ?
C005 C008 1.520(2) . ?
C005 C00G 1.361(2) . ?
C006 C00C 1.523(2) . ?
C006 C00H 1.361(2) . ?
C007 C00C 1.517(2) . ?
C007 C00E 1.366(2) . ?
C008 C009 1.516(2) 2_766 ?
C008 C00A 1.549(2) . ?
C008 C00K 1.551(2) . ?
C009 C00I 1.364(2) . ?
C00A C00D 1.375(2) . ?
C00A C00R 1.383(2) . ?
C00B C00C 1.548(2) . ?
C00B C00F 1.381(2) . ?
C00B C00P 1.392(2) . ?
C00C C00O 1.549(2) . ?
C00D H00D 0.9300 . ?
C00D C00N 1.394(2) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.408(3) . ?
C00F H00F 0.9300 . ?
C00F C00M 1.385(2) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.414(3) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00M 1.356(3) . ?
C00J C00Q 1.361(3) . ?
C00K H00A 0.9600 . ?
C00K H00B 0.9600 . ?
C00K H00C 0.9600 . ?
C00L C00N 1.349(3) . ?
C00L C00S 1.358(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00J 0.9600 . ?
C00O H00K 0.9600 . ?
C00O H00L 0.9600 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.386(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.382(3) . ?
C00S H00S 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 N002 H002 124.6 . . ?
C007 N002 C009 110.83(13) . . ?
C009 N002 H002 124.6 . . ?
C005 N004 H004 124.7 . . ?
C006 N004 H004 124.7 . . ?
C006 N004 C005 110.64(13) . . ?
N004 C005 C008 121.97(14) . . ?
C00G C005 N004 106.13(15) . . ?
C00G C005 C008 131.71(15) . . ?
N004 C006 C00C 122.40(14) . . ?
C00H C006 N004 106.40(15) . . ?
C00H C006 C00C 131.17(15) . . ?
N002 C007 C00C 123.26(14) . . ?
C00E C007 N002 106.45(15) . . ?
C00E C007 C00C 129.79(15) . . ?
C005 C008 C00A 109.25(13) . . ?
C005 C008 C00K 108.73(14) . . ?
C009 C008 C005 111.88(13) 2_766 . ?
C009 C008 C00A 112.47(13) 2_766 . ?
C009 C008 C00K 107.56(13) 2_766 . ?
C00A C008 C00K 106.74(14) . . ?
N002 C009 C008 123.70(14) . 2_766 ?
C00I C009 N002 106.23(15) . . ?
C00I C009 C008 130.07(16) . 2_766 ?
C00D C00A C008 123.29(15) . . ?
C00D C00A C00R 117.24(16) . . ?
C00R C00A C008 119.41(16) . . ?
C00F C00B C00C 122.10(15) . . ?
C00F C00B C00P 117.11(16) . . ?
C00P C00B C00C 120.77(15) . . ?
C006 C00C C00B 109.91(13) . . ?
C006 C00C C00O 108.41(14) . . ?
C007 C00C C006 111.86(13) . . ?
C007 C00C C00B 110.40(13) . . ?
C007 C00C C00O 107.88(14) . . ?
C00B C00C C00O 108.27(14) . . ?
C00A C00D H00D 119.3 . . ?
C00A C00D C00N 121.48(18) . . ?
C00N C00D H00D 119.3 . . ?
C007 C00E H00E 126.0 . . ?
C007 C00E C00I 108.10(16) . . ?
C00I C00E H00E 126.0 . . ?
C00B C00F H00F 119.2 . . ?
C00B C00F C00M 121.61(17) . . ?
C00M C00F H00F 119.2 . . ?
C005 C00G H00G 125.7 . . ?
C005 C00G C00H 108.53(15) . . ?
C00H C00G H00G 125.7 . . ?
C006 C00H C00G 108.21(15) . . ?
C006 C00H H00H 125.9 . . ?
C00G C00H H00H 125.9 . . ?
C009 C00I C00E 108.39(16) . . ?
C009 C00I H00I 125.8 . . ?
C00E C00I H00I 125.8 . . ?
C00M C00J F2 118.54(18) . . ?
C00M C00J C00Q 122.07(18) . . ?
C00Q C00J F2 119.38(18) . . ?
C008 C00K H00A 109.5 . . ?
C008 C00K H00B 109.5 . . ?
C008 C00K H00C 109.5 . . ?
H00A C00K H00B 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
C00N C00L F1 119.1(2) . . ?
C00N C00L C00S 121.99(18) . . ?
C00S C00L F1 118.89(19) . . ?
C00F C00M H00M 120.5 . . ?
C00J C00M C00F 119.04(18) . . ?
C00J C00M H00M 120.5 . . ?
C00D C00N H00N 120.6 . . ?
C00L C00N C00D 118.83(19) . . ?
C00L C00N H00N 120.6 . . ?
C00C C00O H00J 109.5 . . ?
C00C C00O H00K 109.5 . . ?
C00C C00O H00L 109.5 . . ?
H00J C00O H00K 109.5 . . ?
H00J C00O H00L 109.5 . . ?
H00K C00O H00L 109.5 . . ?
C00B C00P H00P 119.1 . . ?
C00Q C00P C00B 121.73(19) . . ?
C00Q C00P H00P 119.1 . . ?
C00J C00Q C00P 118.43(19) . . ?
C00J C00Q H00Q 120.8 . . ?
C00P C00Q H00Q 120.8 . . ?
C00A C00R H00R 119.1 . . ?
C00S C00R C00A 121.8(2) . . ?
C00S C00R H00R 119.1 . . ?
C00L C00S C00R 118.7(2) . . ?
C00L C00S H00S 120.7 . . ?
C00R C00S H00S 120.7 . . ?

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
F2 C00J C00M C00F -179.28(16) . . . . ?
F2 C00J C00Q C00P 178.45(18) . . . . ?
N002 C007 C00C C006 38.8(2) . . . . ?
N002 C007 C00C C00B -83.93(18) . . . . ?
N002 C007 C00C C00O 157.94(16) . . . . ?
N002 C007 C00E C00I 0.4(2) . . . . ?
N002 C009 C00I C00E 0.1(2) . . . . ?
F1 C00L C00N C00D 179.97(17) . . . . ?
F1 C00L C00S C00R -179.6(2) . . . . ?
N004 C005 C008 C009 79.88(18) . . . 2_766 ?
N004 C005 C008 C00A -45.32(19) . . . . ?
N004 C005 C008 C00K -161.47(15) . . . . ?
N004 C005 C00G C00H 1.72(19) . . . . ?
N004 C006 C00C C007 -89.43(18) . . . . ?
N004 C006 C00C C00B 33.6(2) . . . . ?
N004 C006 C00C C00O 151.74(15) . . . . ?
N004 C006 C00H C00G -1.87(19) . . . . ?
C005 N004 C006 C00C -175.27(14) . . . . ?
C005 N004 C006 C00H 3.03(18) . . . . ?
C005 C008 C00A C00D 136.15(16) . . . . ?
C005 C008 C00A C00R -46.8(2) . . . . ?
C005 C00G C00H C006 0.1(2) . . . . ?
C006 N004 C005 C008 172.57(14) . . . . ?
C006 N004 C005 C00G -2.96(18) . . . . ?
C007 N002 C009 C008 179.09(14) . . . 2_766 ?
C007 N002 C009 C00I 0.20(18) . . . . ?
C007 C00E C00I C009 -0.3(2) . . . . ?
C008 C005 C00G C00H -173.21(16) . . . . ?
C008 C009 C00I C00E -178.75(16) 2_766 . . . ?
C008 C00A C00D C00N 176.64(16) . . . . ?
C008 C00A C00R C00S -176.4(2) . . . . ?
C009 N002 C007 C00C 172.22(14) . . . . ?
C009 N002 C007 C00E -0.38(18) . . . . ?
C009 C008 C00A C00D 11.3(2) 2_766 . . . ?
C009 C008 C00A C00R -171.68(17) 2_766 . . . ?
C00A C00D C00N C00L -0.1(3) . . . . ?
C00A C00R C00S C00L -0.7(4) . . . . ?
C00B C00F C00M C00J 0.7(3) . . . . ?
C00B C00P C00Q C00J 1.0(3) . . . . ?
C00C C006 C00H C00G 176.21(16) . . . . ?
C00C C007 C00E C00I -171.55(16) . . . . ?
C00C C00B C00F C00M -178.59(16) . . . . ?
C00C C00B C00P C00Q 177.75(18) . . . . ?
C00D C00A C00R C00S 0.8(3) . . . . ?
C00E C007 C00C C006 -150.45(18) . . . . ?
C00E C007 C00C C00B 86.8(2) . . . . ?
C00E C007 C00C C00O -31.3(2) . . . . ?
C00F C00B C00C C006 -122.79(17) . . . . ?
C00F C00B C00C C007 1.1(2) . . . . ?
C00F C00B C00C C00O 118.96(18) . . . . ?
C00F C00B C00P C00Q -1.0(3) . . . . ?
C00G C005 C008 C009 -105.9(2) . . . 2_766 ?
C00G C005 C008 C00A 128.93(18) . . . . ?
C00G C005 C008 C00K 12.8(2) . . . . ?
C00H C006 C00C C007 92.7(2) . . . . ?
C00H C006 C00C C00B -144.25(18) . . . . ?
C00H C006 C00C C00O -26.1(2) . . . . ?
C00K C008 C00A C00D -106.45(19) . . . . ?
C00K C008 C00A C00R 70.6(2) . . . . ?
C00M C00J C00Q C00P -0.1(3) . . . . ?
C00N C00L C00S C00R 0.1(4) . . . . ?
C00P C00B C00C C006 58.5(2) . . . . ?
C00P C00B C00C C007 -177.62(16) . . . . ?
C00P C00B C00C C00O -59.7(2) . . . . ?
C00P C00B C00F C00M 0.2(3) . . . . ?
C00Q C00J C00M C00F -0.7(3) . . . . ?
C00R C00A C00D C00N -0.5(3) . . . . ?
C00S C00L C00N C00D 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
