# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_L1b
_database_code_depnum_ccdc_archive 'CCDC 1937113'
loop_
_audit_author_name
_audit_author_address
'Asesh Das'
;IIT Guwahati
India
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 N6 O6, 2(C16 H36 N), 2(Br), 2(H2 O)'
_chemical_formula_sum            'C52 H92 Br2 N8 O8'
_chemical_formula_weight         1117.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   16.3937(9)
_cell_length_b                   11.4873(5)
_cell_length_c                   16.2278(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.402(7)
_cell_angle_gamma                90
_cell_volume                     3053.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9482
_cell_measurement_theta_min      2.477
_cell_measurement_theta_max      25.000

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   0.688
_exptl_transmission_factor_max   0.813
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.380
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10042
_diffrn_reflns_av_unetI/netI     0.1518
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5334
_reflns_number_gt                1875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+0.3562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5334
_refine_ls_number_parameters     324
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2054
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2515
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.35621(5) 0.09564(7) 0.54900(6) 0.1064(5) Uani 1 1 d . . . . .
O3 O 0.2925(3) 0.5889(4) 0.6038(4) 0.0909(18) Uani 1 1 d . . . . .
N2 N 0.2804(3) 0.7827(5) 0.5774(3) 0.0693(17) Uani 1 1 d . . . . .
H2 H 0.304607 0.841644 0.556732 0.083 Uiso 1 1 calc R U . . .
N3 N 0.3896(3) 0.6796(5) 0.5315(3) 0.0689(16) Uani 1 1 d . . . . .
H3 H 0.403091 0.745913 0.511688 0.083 Uiso 1 1 calc R U . . .
N1 N 0.0232(4) 0.6544(6) 0.6890(4) 0.082(2) Uani 1 1 d . . . . .
O1 O -0.0420(3) 0.6814(5) 0.7144(4) 0.124(2) Uani 1 1 d . . . . .
O4 O 0.4357(4) 0.8895(4) 0.4461(5) 0.125(2) Uani 1 1 d G . . . .
H4A H 0.479829 0.925578 0.437582 0.188 Uiso 1 1 d G U . . .
H4B H 0.409167 0.935494 0.476109 0.188 Uiso 1 1 d G U . . .
C5 C 0.2064(4) 0.8027(6) 0.6122(4) 0.0597(18) Uani 1 1 d . . . . .
O2 O 0.0446(3) 0.5545(5) 0.6823(4) 0.124(3) Uani 1 1 d . . . . .
N4 N 0.2831(4) 0.2999(6) 0.7761(5) 0.090(2) Uani 1 1 d . . . . .
C6 C 0.1514(4) 0.7171(6) 0.6326(4) 0.0620(19) Uani 1 1 d . . . . .
H6 H 0.163178 0.639156 0.623103 0.074 Uiso 1 1 calc R U . . .
C1 C 0.0798(4) 0.7473(6) 0.6667(4) 0.0639(19) Uani 1 1 d . . . . .
C7 C 0.3194(4) 0.6757(7) 0.5728(5) 0.069(2) Uani 1 1 d . . . . .
C8 C 0.4427(4) 0.5854(7) 0.5180(4) 0.065(2) Uani 1 1 d . . . . .
C4 C 0.1835(5) 0.9172(6) 0.6262(5) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.218561 0.976947 0.612126 0.097 Uiso 1 1 calc R U . . .
C2 C 0.0579(4) 0.8585(7) 0.6809(5) 0.086(3) Uani 1 1 d . . . . .
H2A H 0.008476 0.875888 0.704090 0.103 Uiso 1 1 calc R U . . .
C9 C 0.5171(4) 0.6141(6) 0.4847(5) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.528494 0.691757 0.473732 0.097 Uiso 1 1 calc R U . . .
C10 C 0.5741(4) 0.5303(7) 0.4677(5) 0.083(2) Uani 1 1 d . . . . .
H10 H 0.623811 0.551698 0.446562 0.099 Uiso 1 1 calc R U . . .
C3 C 0.1105(6) 0.9450(7) 0.6602(5) 0.104(3) Uani 1 1 d . . . . .
H3A H 0.097035 1.022479 0.669015 0.124 Uiso 1 1 calc R U . . .
C18 C 0.2587(7) 0.3267(8) 0.6859(6) 0.110(3) Uani 1 1 d . . . . .
H18A H 0.270763 0.408077 0.675973 0.132 Uiso 1 1 calc R U . . .
H18B H 0.293636 0.281179 0.651428 0.132 Uiso 1 1 calc R U . . .
C17 C 0.1767(6) 0.3061(8) 0.6588(7) 0.112(3) Uani 1 1 d . . . . .
H17A H 0.141456 0.355766 0.690084 0.134 Uiso 1 1 calc R U . . .
H17B H 0.163057 0.226034 0.671229 0.134 Uiso 1 1 calc R U . . .
C26 C 0.2694(7) 0.1682(11) 0.7817(8) 0.174(5) Uani 1 1 d D . . . .
H26A H 0.294156 0.132406 0.734716 0.209 Uiso 1 1 calc R U . . .
H26B H 0.211095 0.154216 0.775686 0.209 Uiso 1 1 calc R U . . .
C13 C 0.2167(9) 0.4801(10) 0.8319(7) 0.179(6) Uani 1 1 d . . . . .
H13A H 0.190053 0.495614 0.778545 0.215 Uiso 1 1 calc R U . . .
H13B H 0.269376 0.518362 0.831328 0.215 Uiso 1 1 calc R U . . .
C16 C 0.1593(7) 0.3267(11) 0.5713(7) 0.146(4) Uani 1 1 d . . . . .
H16A H 0.173759 0.406802 0.559952 0.175 Uiso 1 1 calc R U . . .
H16B H 0.196055 0.277885 0.541081 0.175 Uiso 1 1 calc R U . . .
C12 C 0.1722(9) 0.5426(15) 0.8883(8) 0.230(9) Uani 1 1 d D . . . .
H12A H 0.133816 0.484037 0.905481 0.276 Uiso 1 1 calc R U . . .
H12B H 0.211640 0.548956 0.934361 0.276 Uiso 1 1 calc R U . . .
C25 C 0.3014(9) 0.1039(14) 0.8598(7) 0.200(6) Uani 1 1 d D . . . .
H25A H 0.282028 0.143808 0.907854 0.239 Uiso 1 1 calc R U . . .
H25B H 0.360592 0.107426 0.862490 0.239 Uiso 1 1 calc R U . . .
C15 C 0.0779(7) 0.3076(11) 0.5365(8) 0.187(5) Uani 1 1 d . . . . .
H15A H 0.074034 0.230354 0.514188 0.281 Uiso 1 1 calc R U . . .
H15B H 0.066443 0.363309 0.493474 0.281 Uiso 1 1 calc R U . . .
H15C H 0.039183 0.316580 0.578814 0.281 Uiso 1 1 calc R U . . .
C11 C 0.1292(14) 0.6390(14) 0.8972(9) 0.338(15) Uani 1 1 d D . . . .
H11A H 0.154998 0.702057 0.869582 0.507 Uiso 1 1 calc R U . . .
H11B H 0.126391 0.656884 0.954835 0.507 Uiso 1 1 calc R U . . .
H11C H 0.075037 0.627827 0.873777 0.507 Uiso 1 1 calc R U . . .
C22 C 0.3690(7) 0.3317(10) 0.7959(8) 0.158(4) Uani 1 1 d D . . . .
H22A H 0.378743 0.317702 0.854425 0.190 Uiso 1 1 calc R U . . .
H22B H 0.373350 0.415038 0.787724 0.190 Uiso 1 1 calc R U . . .
C21 C 0.4402(9) 0.2753(14) 0.7516(9) 0.244(8) Uani 1 1 d D . . . .
H21A H 0.430784 0.283041 0.692489 0.293 Uiso 1 1 calc R U . . .
H21B H 0.442385 0.192896 0.764686 0.293 Uiso 1 1 calc R U . . .
C20 C 0.5227(7) 0.3325(15) 0.7776(9) 0.206(7) Uani 1 1 d . . . . .
H20A H 0.529289 0.408006 0.751927 0.247 Uiso 1 1 calc R U . . .
H20B H 0.529777 0.340008 0.836999 0.247 Uiso 1 1 calc R U . . .
C19 C 0.5780(10) 0.2447(19) 0.7444(10) 0.310(12) Uani 1 1 d . . . . .
H19A H 0.561673 0.168560 0.761693 0.466 Uiso 1 1 calc R U . . .
H19B H 0.632882 0.259746 0.764694 0.466 Uiso 1 1 calc R U . . .
H19C H 0.575609 0.248534 0.685279 0.466 Uiso 1 1 calc R U . . .
C14 C 0.2332(8) 0.3657(13) 0.8319(7) 0.199(7) Uani 1 1 d . . . . .
H14A H 0.180336 0.327710 0.829060 0.239 Uiso 1 1 calc R U . . .
H14B H 0.256481 0.349463 0.886677 0.239 Uiso 1 1 calc R U . . .
C24 C 0.2745(12) -0.025(2) 0.8627(14) 0.300(16) Uani 1 1 d . . . . .
H24A H 0.287324 -0.061859 0.810968 0.360 Uiso 1 1 calc R U . . .
H24B H 0.306334 -0.063994 0.906249 0.360 Uiso 1 1 calc R U . . .
C23 C 0.1999(12) -0.0410(19) 0.8746(11) 0.270(11) Uani 1 1 d . . . . .
H23A H 0.189584 -0.025809 0.931394 0.406 Uiso 1 1 calc R U . . .
H23B H 0.185623 -0.120144 0.861533 0.406 Uiso 1 1 calc R U . . .
H23C H 0.167771 0.010688 0.840026 0.406 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
O3 C7 1.208(8) . ?
N2 C5 1.379(7) . ?
N2 C7 1.389(8) . ?
N3 C7 1.357(8) . ?
N3 C8 1.411(8) . ?
N1 O1 1.203(6) . ?
N1 O2 1.206(7) . ?
N1 C1 1.469(8) . ?
C5 C6 1.385(8) . ?
C5 C4 1.389(8) . ?
N4 C14 1.458(11) . ?
N4 C22 1.476(12) . ?
N4 C18 1.531(11) . ?
N4 C26 1.533(12) . ?
C6 C1 1.363(8) . ?
C1 C2 1.349(8) . ?
C8 C10 1.380(8) 3_666 ?
C8 C9 1.393(8) . ?
C4 C3 1.375(10) . ?
C2 C3 1.366(10) . ?
C9 C10 1.379(9) . ?
C18 C17 1.417(11) . ?
C17 C16 1.457(13) . ?
C26 C25 1.5392(10) . ?
C13 C14 1.341(14) . ?
C13 C12 1.393(15) . ?
C16 C15 1.443(13) . ?
C12 C11 1.323(12) . ?
C25 C24 1.55(2) . ?
C22 C21 1.5390(10) . ?
C21 C20 1.547(17) . ?
C20 C19 1.473(17) . ?
C24 C23 1.26(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
C5 N2 C7 125.8(5) . . ?
C7 N3 C8 126.4(6) . . ?
O1 N1 O2 122.8(6) . . ?
O1 N1 C1 118.5(7) . . ?
O2 N1 C1 118.7(6) . . ?
N2 C5 C6 124.9(6) . . ?
N2 C5 C4 118.3(6) . . ?
C6 C5 C4 116.7(6) . . ?
C14 N4 C22 106.9(9) . . ?
C14 N4 C18 111.0(7) . . ?
C22 N4 C18 111.5(8) . . ?
C14 N4 C26 112.8(9) . . ?
C22 N4 C26 111.8(8) . . ?
C18 N4 C26 102.9(8) . . ?
C1 C6 C5 119.8(6) . . ?
C2 C1 C6 123.4(6) . . ?
C2 C1 N1 118.1(6) . . ?
C6 C1 N1 118.5(6) . . ?
O3 C7 N3 124.4(7) . . ?
O3 C7 N2 122.1(6) . . ?
N3 C7 N2 113.5(7) . . ?
C10 C8 C9 118.5(6) 3_666 . ?
C10 C8 N3 125.7(6) 3_666 . ?
C9 C8 N3 115.8(7) . . ?
C3 C4 C5 122.1(7) . . ?
C1 C2 C3 118.1(7) . . ?
C10 C9 C8 121.6(6) . . ?
C9 C10 C8 119.8(6) . 3_666 ?
C2 C3 C4 119.9(7) . . ?
C17 C18 N4 118.0(9) . . ?
C18 C17 C16 114.8(10) . . ?
N4 C26 C25 118.5(12) . . ?
C14 C13 C12 128.0(15) . . ?
C15 C16 C17 119.8(12) . . ?
C11 C12 C13 143.0(17) . . ?
C26 C25 C24 113.4(13) . . ?
N4 C22 C21 121.9(11) . . ?
C22 C21 C20 111.5(13) . . ?
C19 C20 C21 98.9(14) . . ?
C13 C14 N4 128.8(14) . . ?
C23 C24 C25 115(3) . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_exp_6416
_database_code_depnum_ccdc_archive 'CCDC 1937116'
loop_
_audit_author_name
_audit_author_address
'Asesh Das'
;IIT Guwahati
India
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 N6 O6, 2(C16 H36 N), 2(Cl)'
_chemical_formula_sum            'C52 H88 Cl2 N8 O6'
_chemical_formula_weight         992.20

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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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                   10.1250(9)
_cell_length_b                   15.2710(13)
_cell_length_c                   18.764(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.183(8)
_cell_angle_gamma                90
_cell_volume                     2900.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1933
_cell_measurement_theta_min      2.5110
_cell_measurement_theta_max      23.2250

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   0.953
_exptl_transmission_factor_max   0.976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10732
_diffrn_reflns_av_unetI/netI     0.1309
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.171
_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             5100
_reflns_number_gt                2027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0100P)²+8.0000P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0051(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5100
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2442
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0679(7) 0.3145(4) 0.2983(4) 0.0661(19) Uani 1 1 d . . . . .
C2 C 0.1383(7) 0.3312(4) 0.3607(4) 0.076(2) Uani 1 1 d . . . . .
H2 H 0.202654 0.374601 0.362803 0.091 Uiso 1 1 calc R U . . .
C3 C 0.1093(7) 0.2802(5) 0.4215(4) 0.079(2) Uani 1 1 d . . . . .
C4 C 0.0171(8) 0.2137(5) 0.4225(5) 0.103(3) Uani 1 1 d . . . . .
H4 H -0.001056 0.182269 0.463588 0.124 Uiso 1 1 calc R U . . .
C5 C -0.0475(9) 0.1968(5) 0.3568(5) 0.109(3) Uani 1 1 d . . . . .
H5 H -0.107521 0.150741 0.353664 0.131 Uiso 1 1 calc R U . . .
C6 C -0.0246(7) 0.2464(4) 0.2970(4) 0.079(2) Uani 1 1 d . . . . .
H6 H -0.071362 0.234391 0.254941 0.095 Uiso 1 1 calc R U . . .
C7 C 0.0224(7) 0.3777(4) 0.1776(4) 0.067(2) Uani 1 1 d . . . . .
C8 C 0.0357(6) 0.4654(4) 0.0665(4) 0.0588(17) Uani 1 1 d . . . . .
C9 C 0.1290(6) 0.5044(4) 0.0235(4) 0.0659(19) Uani 1 1 d . . . . .
H9 H 0.216423 0.507485 0.039626 0.079 Uiso 1 1 calc R U . . .
C10 C -0.0947(6) 0.4606(4) 0.0436(4) 0.0667(19) Uani 1 1 d . . . . .
H10 H -0.158237 0.434782 0.071924 0.080 Uiso 1 1 calc R U . . .
C11 C 0.4045(8) 0.6551(4) 0.3579(4) 0.086(3) Uani 1 1 d . . . . .
H11A H 0.408468 0.607633 0.323727 0.103 Uiso 1 1 calc R U . . .
H11B H 0.460712 0.639239 0.398362 0.103 Uiso 1 1 calc R U . . .
C12 C 0.2668(9) 0.6620(5) 0.3827(6) 0.117(3) Uani 1 1 d . . . . .
H12A H 0.211775 0.686942 0.344948 0.140 Uiso 1 1 calc R U . . .
H12B H 0.264468 0.701411 0.423238 0.140 Uiso 1 1 calc R U . . .
C13 C 0.2112(10) 0.5748(6) 0.4038(5) 0.110(3) Uani 1 1 d . . . . .
H13A H 0.215111 0.535794 0.363114 0.132 Uiso 1 1 calc R U . . .
H13B H 0.267532 0.550270 0.441218 0.132 Uiso 1 1 calc R U . . .
C14 C 0.0741(11) 0.5762(8) 0.4291(8) 0.214(8) Uani 1 1 d . . . . .
H14A H 0.068322 0.615155 0.469098 0.321 Uiso 1 1 calc R U . . .
H14B H 0.048789 0.518308 0.443254 0.321 Uiso 1 1 calc R U . . .
H14C H 0.016064 0.596187 0.391399 0.321 Uiso 1 1 calc R U . . .
C15 C 0.4435(8) 0.8182(4) 0.3721(4) 0.082(2) Uani 1 1 d . . . . .
H15A H 0.478577 0.869765 0.348971 0.098 Uiso 1 1 calc R U . . .
H15B H 0.349547 0.827449 0.378042 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5099(9) 0.8091(5) 0.4463(4) 0.098(3) Uani 1 1 d . . . . .
H16A H 0.484786 0.753570 0.467055 0.118 Uiso 1 1 calc R U . . .
H16B H 0.605056 0.809088 0.441274 0.118 Uiso 1 1 calc R U . . .
C17 C 0.4735(10) 0.8787(5) 0.4932(5) 0.123(4) Uani 1 1 d . . . . .
H17A H 0.379299 0.875355 0.501189 0.147 Uiso 1 1 calc R U . . .
H17B H 0.490949 0.934213 0.470133 0.147 Uiso 1 1 calc R U . . .
C18 C 0.5465(10) 0.8769(6) 0.5654(4) 0.125(4) Uani 1 1 d . . . . .
H18A H 0.522336 0.825118 0.590958 0.188 Uiso 1 1 calc R U . . .
H18B H 0.523004 0.927758 0.592436 0.188 Uiso 1 1 calc R U . . .
H18C H 0.640084 0.876858 0.558039 0.188 Uiso 1 1 calc R U . . .
C19 C 0.3883(7) 0.7554(5) 0.2522(4) 0.082(2) Uani 1 1 d . . . . .
H19A H 0.383696 0.700836 0.225803 0.098 Uiso 1 1 calc R U . . .
H19B H 0.298564 0.772567 0.262693 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4471(9) 0.8236(5) 0.2056(4) 0.095(3) Uani 1 1 d . . . . .
H20A H 0.531397 0.802924 0.188736 0.115 Uiso 1 1 calc R U . . .
H20B H 0.463160 0.876245 0.233444 0.115 Uiso 1 1 calc R U . . .
C21 C 0.3572(10) 0.8463(6) 0.1412(5) 0.117(3) Uani 1 1 d . . . . .
H21A H 0.340068 0.793526 0.113711 0.140 Uiso 1 1 calc R U . . .
H21B H 0.273272 0.867787 0.158062 0.140 Uiso 1 1 calc R U . . .
C22 C 0.4184(11) 0.9152(7) 0.0930(5) 0.153(5) Uani 1 1 d . . . . .
H22A H 0.439040 0.966681 0.120494 0.230 Uiso 1 1 calc R U . . .
H22B H 0.356884 0.930052 0.055337 0.230 Uiso 1 1 calc R U . . .
H22C H 0.497781 0.892336 0.073035 0.230 Uiso 1 1 calc R U . . .
C23 C 0.6079(7) 0.7246(5) 0.3128(4) 0.097(3) Uani 1 1 d . . . . .
H23A H 0.648605 0.712336 0.359006 0.117 Uiso 1 1 calc R U . . .
H23B H 0.645497 0.778902 0.295727 0.117 Uiso 1 1 calc R U . . .
C24 C 0.6457(9) 0.6522(6) 0.2623(5) 0.116(3) Uani 1 1 d . . . . .
H24A H 0.573945 0.610267 0.258609 0.139 Uiso 1 1 calc R U . . .
H24B H 0.658696 0.676821 0.215262 0.139 Uiso 1 1 calc R U . . .
C25 C 0.7652(12) 0.6074(7) 0.2855(7) 0.161(5) Uani 1 1 d . . . . .
H25A H 0.749282 0.577459 0.330102 0.193 Uiso 1 1 calc R U . . .
H25B H 0.834674 0.650065 0.293955 0.193 Uiso 1 1 calc R U . . .
C26 C 0.8116(12) 0.5395(7) 0.2291(7) 0.176(5) Uani 1 1 d . . . . .
H26A H 0.746408 0.494179 0.223718 0.264 Uiso 1 1 calc R U . . .
H26B H 0.894042 0.514105 0.244691 0.264 Uiso 1 1 calc R U . . .
H26C H 0.823030 0.568312 0.184183 0.264 Uiso 1 1 calc R U . . .
Cl1 Cl 0.34517(16) 0.50065(10) 0.21100(9) 0.0694(6) Uani 1 1 d . . . . .
N1 N 0.1808(8) 0.2985(5) 0.4894(4) 0.100(2) Uani 1 1 d . . . . .
N2 N 0.0975(5) 0.3660(3) 0.2405(3) 0.0763(19) Uani 1 1 d . . . . .
H2N H 0.170803 0.394431 0.243335 0.092 Uiso 1 1 calc R U . . .
N3 N 0.0849(5) 0.4347(3) 0.1323(3) 0.0681(16) Uani 1 1 d . . . . .
H3N H 0.161570 0.453330 0.145797 0.082 Uiso 1 1 calc R U . . .
N4 N 0.4629(5) 0.7385(3) 0.3230(3) 0.0726(17) Uani 1 1 d . . . . .
O1 O 0.1564(7) 0.2534(5) 0.5401(3) 0.130(3) Uani 1 1 d . . . . .
O2 O 0.2641(7) 0.3562(4) 0.4891(3) 0.121(2) Uani 1 1 d . . . . .
O3 O -0.0835(5) 0.3419(3) 0.1665(3) 0.0797(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.379(8) . ?
C1 C2 1.382(8) . ?
C1 C6 1.399(9) . ?
C2 C3 1.416(10) . ?
C3 C4 1.380(10) . ?
C3 N1 1.480(9) . ?
C4 C5 1.407(10) . ?
C5 C6 1.378(10) . ?
C7 O3 1.218(7) . ?
C7 N3 1.378(8) . ?
C7 N2 1.403(7) . ?
C8 C10 1.382(8) . ?
C8 C9 1.390(9) . ?
C8 N3 1.403(7) . ?
C9 C10 1.406(8) 3_565 ?
C11 C12 1.483(11) . ?
C11 N4 1.554(9) . ?
C12 C13 1.502(11) . ?
C13 C14 1.477(13) . ?
C15 C16 1.539(9) . ?
C15 N4 1.541(8) . ?
C16 C17 1.433(10) . ?
C17 C18 1.529(10) . ?
C19 C20 1.492(10) . ?
C19 N4 1.536(8) . ?
C20 C21 1.537(9) . ?
C21 C22 1.528(12) . ?
C23 N4 1.500(9) . ?
C23 C24 1.511(10) . ?
C24 C25 1.449(11) . ?
C25 C26 1.561(13) . ?
N1 O1 1.204(9) . ?
N1 O2 1.220(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
N2 C1 C2 116.4(6) . . ?
N2 C1 C6 124.5(6) . . ?
C2 C1 C6 119.1(7) . . ?
C1 C2 C3 117.9(6) . . ?
C4 C3 C2 124.5(7) . . ?
C4 C3 N1 116.5(8) . . ?
C2 C3 N1 118.9(7) . . ?
C3 C4 C5 115.2(8) . . ?
C6 C5 C4 122.0(7) . . ?
C5 C6 C1 121.2(7) . . ?
O3 C7 N3 126.3(6) . . ?
O3 C7 N2 123.1(7) . . ?
N3 C7 N2 110.6(5) . . ?
C10 C8 C9 120.0(6) . . ?
C10 C8 N3 125.1(7) . . ?
C9 C8 N3 114.9(5) . . ?
C8 C9 C10 121.6(6) . 3_565 ?
C8 C10 C9 118.4(6) . 3_565 ?
C12 C11 N4 116.3(6) . . ?
C11 C12 C13 112.3(7) . . ?
C14 C13 C12 115.5(9) . . ?
C16 C15 N4 114.2(5) . . ?
C17 C16 C15 112.1(7) . . ?
C16 C17 C18 113.9(7) . . ?
C20 C19 N4 115.4(6) . . ?
C19 C20 C21 112.4(7) . . ?
C22 C21 C20 112.3(8) . . ?
N4 C23 C24 116.4(6) . . ?
C25 C24 C23 112.2(7) . . ?
C24 C25 C26 111.8(9) . . ?
O1 N1 O2 124.8(7) . . ?
O1 N1 C3 117.8(8) . . ?
O2 N1 C3 117.3(8) . . ?
C1 N2 C7 127.8(6) . . ?
C7 N3 C8 126.4(5) . . ?
C23 N4 C19 112.2(6) . . ?
C23 N4 C15 109.0(5) . . ?
C19 N4 C15 108.6(5) . . ?
C23 N4 C11 108.6(6) . . ?
C19 N4 C11 108.5(5) . . ?
C15 N4 C11 109.9(6) . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_exp_L4a
_database_code_depnum_ccdc_archive 'CCDC 1937118'
loop_
_audit_author_name
_audit_author_address
'ASESH DAS'
;iitg
India
;
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H16 F12 N4 O2, 2(C16 H36 N), 2(Cl), H2 O'
_chemical_formula_sum            'C60 H90 Cl2 F12 N6 O3'

_chemical_formula_weight         1242.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.030(2)
_cell_length_b                   8.6763(6)
_cell_length_c                   19.1641(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.331(6)
_cell_angle_gamma                90
_cell_volume                     6650.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2295
_cell_measurement_theta_min      2.8720
_cell_measurement_theta_max      21.7050

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             2624.0
_exptl_transmission_factor_min   0.957
_exptl_transmission_factor_max   0.974
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.176
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12245
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             5857
_reflns_number_gt                3218
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²+15.0000P] 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         5857
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2150
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.005
_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
Cl1 Cl 0.57322(3) 0.19360(15) 0.71622(6) 0.0590(4) Uani 1 1 d . . . . .
O1 O 0.61009(8) 0.1900(4) 0.47062(17) 0.0684(10) Uani 1 1 d . . . . .
N2 N 0.56847(8) 0.1326(5) 0.54475(19) 0.0533(10) Uani 1 1 d . . . . .
H2N H 0.5630 0.1424 0.5874 0.064 Uiso 1 1 calc R U . . .
N1 N 0.61579(9) 0.2504(5) 0.5862(2) 0.0575(11) Uani 1 1 d . . . . .
H1N H 0.6052 0.2516 0.6244 0.069 Uiso 1 1 calc R U . . .
N3 N 0.60544(9) 0.2807(4) 0.2431(2) 0.0534(10) Uani 1 1 d . . . . .
C14 C 0.48821(10) -0.0404(5) 0.4779(2) 0.0424(10) Uani 1 1 d . . . . .
C10 C 0.54526(10) 0.0578(5) 0.4993(2) 0.0453(11) Uani 1 1 d . . . . .
C9 C 0.59893(11) 0.1915(6) 0.5284(3) 0.0508(12) Uani 1 1 d . . . . .
C8 C 0.64816(10) 0.3081(5) 0.5892(2) 0.0486(11) Uani 1 1 d . . . . .
C13 C 0.49838(11) -0.0985(6) 0.4133(2) 0.0550(13) Uani 1 1 d . . . . .
H13 H 0.4831 -0.1512 0.3842 0.066 Uiso 1 1 calc R U . . .
C11 C 0.55388(12) -0.0016(6) 0.4365(3) 0.0601(14) Uani 1 1 d . . . . .
H11 H 0.5757 0.0089 0.4224 0.072 Uiso 1 1 calc R U . . .
C1 C 0.66405(11) 0.3206(5) 0.6544(2) 0.0539(12) Uani 1 1 d . . . . .
H1 H 0.6532 0.2881 0.6938 0.065 Uiso 1 1 calc R U . . .
C7 C 0.66488(11) 0.3566(6) 0.5311(3) 0.0584(13) Uani 1 1 d . . . . .
H7 H 0.6545 0.3498 0.4868 0.070 Uiso 1 1 calc R U . . .
C12 C 0.53026(11) -0.0781(6) 0.3933(3) 0.0611(14) Uani 1 1 d . . . . .
H12 H 0.5365 -0.1154 0.3502 0.073 Uiso 1 1 calc R U . . .
C30 C 0.56943(11) 0.2539(6) 0.2193(3) 0.0604(13) Uani 1 1 d . . . . .
H30A H 0.5676 0.1508 0.1999 0.072 Uiso 1 1 calc R U . . .
H30B H 0.5558 0.2570 0.2600 0.072 Uiso 1 1 calc R U . . .
C18 C 0.60973(12) 0.4333(6) 0.2812(3) 0.0586(13) Uani 1 1 d . . . . .
H18A H 0.6332 0.4447 0.2951 0.070 Uiso 1 1 calc R U . . .
H18B H 0.6041 0.5154 0.2484 0.070 Uiso 1 1 calc R U . . .
C2 C 0.69594(12) 0.3812(6) 0.6613(3) 0.0634(14) Uani 1 1 d . . . . .
C22 C 0.61489(12) 0.1449(6) 0.2910(2) 0.0563(13) Uani 1 1 d . . . . .
H22A H 0.5999 0.1449 0.3296 0.068 Uiso 1 1 calc R U . . .
H22B H 0.6109 0.0503 0.2650 0.068 Uiso 1 1 calc R U . . .
C5 C 0.69695(12) 0.4151(6) 0.5390(3) 0.0624(14) Uani 1 1 d . . . . .
C4 C 0.71249(12) 0.4288(6) 0.6039(3) 0.0685(15) Uani 1 1 d . . . . .
H4 H 0.7339 0.4698 0.6088 0.082 Uiso 1 1 calc R U . . .
C26 C 0.62805(13) 0.2869(6) 0.1815(3) 0.0635(14) Uani 1 1 d . . . . .
H26A H 0.6218 0.3758 0.1532 0.076 Uiso 1 1 calc R U . . .
H26B H 0.6508 0.3031 0.1993 0.076 Uiso 1 1 calc R U . . .
C17 C 0.58948(14) 0.4563(6) 0.3450(3) 0.0680(15) Uani 1 1 d . . . . .
H17A H 0.5908 0.3644 0.3738 0.082 Uiso 1 1 calc R U . . .
H17B H 0.5662 0.4729 0.3308 0.082 Uiso 1 1 calc R U . . .
C29 C 0.55491(13) 0.3654(7) 0.1661(3) 0.0736(16) Uani 1 1 d . . . . .
H29A H 0.5684 0.3654 0.1252 0.088 Uiso 1 1 calc R U . . .
H29B H 0.5553 0.4687 0.1856 0.088 Uiso 1 1 calc R U . . .
C21 C 0.65034(12) 0.1418(7) 0.3208(3) 0.0703(15) Uani 1 1 d . . . . .
H21A H 0.6540 0.2274 0.3527 0.084 Uiso 1 1 calc R U . . .
H21B H 0.6658 0.1518 0.2834 0.084 Uiso 1 1 calc R U . . .
C16 C 0.60230(15) 0.5935(7) 0.3872(3) 0.0824(18) Uani 1 1 d . . . . .
H16A H 0.6262 0.5825 0.3960 0.099 Uiso 1 1 calc R U . . .
H16B H 0.5985 0.6866 0.3600 0.099 Uiso 1 1 calc R U . . .
C20 C 0.65648(13) -0.0103(7) 0.3593(3) 0.0814(18) Uani 1 1 d . . . . .
H20A H 0.6401 -0.0217 0.3948 0.098 Uiso 1 1 calc R U . . .
H20B H 0.6534 -0.0948 0.3265 0.098 Uiso 1 1 calc R U . . .
O2 O 0.5000 0.3550(9) 0.7500 0.146(3) Uani 1 2 d S T P . .
C25 C 0.62762(15) 0.1469(7) 0.1349(3) 0.0785(17) Uani 1 1 d . . . . .
H25A H 0.6060 0.1389 0.1105 0.094 Uiso 1 1 calc R U . . .
H25B H 0.6309 0.0551 0.1632 0.094 Uiso 1 1 calc R U . . .
C28 C 0.51905(14) 0.3210(8) 0.1450(3) 0.0885(19) Uani 1 1 d . . . . .
H28A H 0.5186 0.2131 0.1316 0.106 Uiso 1 1 calc R U . . .
H28B H 0.5053 0.3326 0.1851 0.106 Uiso 1 1 calc R U . . .
C24 C 0.65500(17) 0.1554(8) 0.0813(3) 0.098(2) Uani 1 1 d . . . . .
H24A H 0.6504 0.0791 0.0453 0.118 Uiso 1 1 calc R U . . .
H24B H 0.6542 0.2561 0.0593 0.118 Uiso 1 1 calc R U . . .
C15 C 0.58562(18) 0.6104(8) 0.4563(3) 0.108(2) Uani 1 1 d . . . . .
H15A H 0.5618 0.6138 0.4483 0.162 Uiso 1 1 calc R U . . .
H15B H 0.5931 0.7040 0.4787 0.162 Uiso 1 1 calc R U . . .
H15C H 0.5914 0.5241 0.4857 0.162 Uiso 1 1 calc R U . . .
C27 C 0.50443(17) 0.4139(9) 0.0866(4) 0.123(3) Uani 1 1 d . . . . .
H27A H 0.5044 0.5207 0.0997 0.184 Uiso 1 1 calc R U . . .
H27B H 0.4819 0.3805 0.0761 0.184 Uiso 1 1 calc R U . . .
H27C H 0.5175 0.4008 0.0461 0.184 Uiso 1 1 calc R U . . .
C23 C 0.68939(18) 0.1291(10) 0.1121(4) 0.136(3) Uani 1 1 d . . . . .
H23A H 0.6951 0.2104 0.1444 0.204 Uiso 1 1 calc R U . . .
H23B H 0.7051 0.1281 0.0755 0.204 Uiso 1 1 calc R U . . .
H23C H 0.6901 0.0320 0.1360 0.204 Uiso 1 1 calc R U . . .
C19 C 0.69047(16) -0.0199(9) 0.3928(4) 0.120(3) Uani 1 1 d . . . . .
H19A H 0.7068 -0.0045 0.3582 0.181 Uiso 1 1 calc R U . . .
H19B H 0.6936 -0.1197 0.4137 0.181 Uiso 1 1 calc R U . . .
H19C H 0.6930 0.0581 0.4281 0.181 Uiso 1 1 calc R U . . .
F1 F 0.7001(2) 0.3185(12) 0.7781(3) 0.293(6) Uani 1 1 d . . . . .
F2 F 0.74242(12) 0.3816(12) 0.7365(3) 0.237(4) Uani 1 1 d . . . . .
C3 C 0.7127(2) 0.3883(14) 0.7305(4) 0.115(3) Uani 1 1 d . . . . .
F3 F 0.7098(2) 0.5250(10) 0.7574(3) 0.255(5) Uani 1 1 d . . . . .
F4 F 0.7354(2) 0.5690(11) 0.4861(3) 0.267(5) Uani 1 1 d . . . . .
F5 F 0.69664(14) 0.5135(14) 0.4285(4) 0.286(6) Uani 1 1 d . . . . .
F6 F 0.7301(3) 0.3751(8) 0.4494(5) 0.289(6) Uani 1 1 d . . . . .
C6 C 0.71375(16) 0.4800(15) 0.4773(4) 0.122(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.211(5) . ?
N2 C9 1.370(5) . ?
N2 C10 1.406(5) . ?
N1 C9 1.372(6) . ?
N1 C8 1.388(5) . ?
N3 C30 1.512(6) . ?
N3 C26 1.517(5) . ?
N3 C18 1.518(6) . ?
N3 C22 1.532(6) . ?
C14 C13 1.412(6) . ?
C14 C14 1.427(8) 5_656 ?
C14 C10 1.434(5) 5_656 ?
C10 C11 1.366(6) . ?
C10 C14 1.434(5) 5_656 ?
C8 C1 1.383(6) . ?
C8 C7 1.388(6) . ?
C13 C12 1.359(6) . ?
C11 C12 1.399(6) . ?
C1 C2 1.382(6) . ?
C7 C5 1.383(6) . ?
C30 C29 1.505(7) . ?
C18 C17 1.507(6) . ?
C2 C4 1.371(7) . ?
C2 C3 1.462(8) . ?
C22 C21 1.508(6) . ?
C5 C4 1.372(7) . ?
C5 C6 1.494(8) . ?
C26 C25 1.508(7) . ?
C17 C16 1.517(7) . ?
C29 C28 1.525(7) . ?
C21 C20 1.527(7) . ?
C16 C15 1.514(8) . ?
C20 C19 1.483(7) . ?
C25 C24 1.533(7) . ?
C28 C27 1.481(8) . ?
C24 C23 1.493(9) . ?
F1 C3 1.220(8) . ?
F2 C3 1.193(8) . ?
C3 F3 1.301(11) . ?
F4 C6 1.167(8) . ?
F5 C6 1.173(8) . ?
F6 C6 1.254(10) . ?

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
C9 N2 C10 127.0(4) . . ?
C9 N1 C8 126.5(4) . . ?
C30 N3 C26 111.3(4) . . ?
C30 N3 C18 111.5(4) . . ?
C26 N3 C18 106.5(3) . . ?
C30 N3 C22 105.7(4) . . ?
C26 N3 C22 110.7(4) . . ?
C18 N3 C22 111.2(4) . . ?
C13 C14 C14 119.3(5) . 5_656 ?
C13 C14 C10 122.4(4) . 5_656 ?
C14 C14 C10 118.3(5) 5_656 5_656 ?
C11 C10 N2 122.4(4) . . ?
C11 C10 C14 120.1(4) . 5_656 ?
N2 C10 C14 117.5(4) . 5_656 ?
O1 C9 N2 124.7(4) . . ?
O1 C9 N1 123.7(4) . . ?
N2 C9 N1 111.6(4) . . ?
C1 C8 N1 117.4(4) . . ?
C1 C8 C7 118.8(4) . . ?
N1 C8 C7 123.8(4) . . ?
C12 C13 C14 120.5(4) . . ?
C10 C11 C12 120.8(4) . . ?
C2 C1 C8 120.4(4) . . ?
C5 C7 C8 119.9(5) . . ?
C13 C12 C11 121.0(4) . . ?
C29 C30 N3 116.2(4) . . ?
C17 C18 N3 116.9(4) . . ?
C4 C2 C1 120.8(5) . . ?
C4 C2 C3 119.8(5) . . ?
C1 C2 C3 119.4(5) . . ?
C21 C22 N3 116.5(4) . . ?
C4 C5 C7 121.1(5) . . ?
C4 C5 C6 118.8(5) . . ?
C7 C5 C6 119.8(5) . . ?
C2 C4 C5 119.0(5) . . ?
C25 C26 N3 116.1(4) . . ?
C18 C17 C16 110.8(5) . . ?
C30 C29 C28 110.5(5) . . ?
C22 C21 C20 109.2(4) . . ?
C15 C16 C17 113.0(5) . . ?
C19 C20 C21 112.6(5) . . ?
C26 C25 C24 111.5(5) . . ?
C27 C28 C29 113.7(6) . . ?
C23 C24 C25 113.7(6) . . ?
F2 C3 F1 110.1(10) . . ?
F2 C3 F3 96.3(8) . . ?
F1 C3 F3 96.3(9) . . ?
F2 C3 C2 120.2(7) . . ?
F1 C3 C2 118.1(6) . . ?
F3 C3 C2 110.7(9) . . ?
F4 C6 F5 110.9(12) . . ?
F4 C6 F6 98.3(7) . . ?
F5 C6 F6 98.0(9) . . ?
F4 C6 C5 119.3(7) . . ?
F5 C6 C5 117.2(5) . . ?
F6 C6 C5 108.9(10) . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_exp_L3a
_database_code_depnum_ccdc_archive 'CCDC 1937120'
loop_
_audit_author_name
_audit_author_address
'Asesh Das'
;IIT Guwahati
India
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N6 O6, 2(C16 H36 N), 2(Cl)'
_chemical_formula_sum            'C56 H90 Cl2 N8 O6'
_chemical_formula_weight         1042.26
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'
Cl Cl 0.1484 0.1585 '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'

_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                   8.5175(7)
_cell_length_b                   10.1783(5)
_cell_length_c                   18.6475(10)
_cell_angle_alpha                95.052(4)
_cell_angle_beta                 90.100(5)
_cell_angle_gamma                112.025(6)
_cell_volume                     1491.76(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10150
_cell_measurement_theta_min      2.335
_cell_measurement_theta_max      28.873

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   0.953
_exptl_transmission_factor_max   0.976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.160
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11303
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         28.873
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6780
_reflns_number_gt                4111
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1400P)²] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6780
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.2377
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.32000(9) 0.03544(6) 0.64872(4) 0.0555(2) Uani 1 1 d . . . . .
O3 O 0.0717(3) -0.1119(2) 0.89927(11) 0.0719(6) Uani 1 1 d . . . . .
O2 O 0.1636(3) -0.0275(2) 1.00842(11) 0.0749(7) Uani 1 1 d . . . . .
N4 N 0.7647(3) 0.9742(2) 0.73110(11) 0.0510(5) Uani 1 1 d . . . . .
N3 N 0.1470(3) -0.0119(3) 0.94490(12) 0.0590(6) Uani 1 1 d . . . . .
O1 O 0.3975(4) 0.52892(19) 0.74573(10) 0.0849(9) Uani 1 1 d . . . . .
N2 N 0.3398(4) 0.2923(2) 0.75365(11) 0.0592(7) Uani 1 1 d . . . . .
H2N H 0.336806 0.215958 0.728887 0.071 Uiso 1 1 calc R U . . .
N1 N 0.3775(3) 0.3797(2) 0.64414(10) 0.0527(6) Uani 1 1 d . . . . .
H1N H 0.359384 0.292833 0.628941 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5163(3) 0.5492(2) 0.47292(12) 0.0424(6) Uani 1 1 d . . . . .
C8 C 0.4091(3) 0.4780(2) 0.59188(12) 0.0457(6) Uani 1 1 d . . . . .
C11 C 0.4730(4) 0.6706(2) 0.48678(13) 0.0505(6) Uani 1 1 d . . . . .
H11 H 0.494829 0.736169 0.452724 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3663(4) 0.5955(3) 0.60219(13) 0.0502(6) Uani 1 1 d . . . . .
H9 H 0.314908 0.611148 0.644281 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3104(4) 0.2831(3) 0.82712(13) 0.0518(7) Uani 1 1 d . . . . .
C6 C 0.2509(4) 0.1477(3) 0.84999(13) 0.0502(6) Uani 1 1 d . . . . .
H6 H 0.234465 0.068604 0.817417 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3731(4) 0.4105(3) 0.71678(13) 0.0544(7) Uani 1 1 d . . . . .
C16 C 0.5901(4) 0.8911(3) 0.75689(14) 0.0554(7) Uani 1 1 d . . . . .
H16A H 0.540551 0.803603 0.725383 0.066 Uiso 1 1 calc R U . . .
H16B H 0.519967 0.946179 0.751784 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3999(4) 0.6925(3) 0.54941(14) 0.0534(7) Uani 1 1 d . . . . .
H10 H 0.371788 0.772347 0.557351 0.064 Uiso 1 1 calc R U . . .
C1 C 0.2164(4) 0.1314(3) 0.92176(13) 0.0522(7) Uani 1 1 d . . . . .
C20 C 0.7386(4) 1.0060(3) 0.65466(14) 0.0531(7) Uani 1 1 d . . . . .
H20A H 0.690223 0.916189 0.624860 0.064 Uiso 1 1 calc R U . . .
H20B H 0.655905 1.050558 0.655398 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8798(4) 0.8907(3) 0.73239(15) 0.0556(7) Uani 1 1 d . . . . .
H24A H 0.988475 0.947936 0.714332 0.067 Uiso 1 1 calc R U . . .
H24B H 0.898989 0.878108 0.782169 0.067 Uiso 1 1 calc R U . . .
C28 C 0.8519(4) 1.1111(3) 0.77927(16) 0.0621(8) Uani 1 1 d . . . . .
H28A H 0.876992 1.086303 0.825820 0.074 Uiso 1 1 calc R U . . .
H28B H 0.959310 1.163727 0.758696 0.074 Uiso 1 1 calc R U . . .
C4 C 0.3352(5) 0.3984(3) 0.87735(14) 0.0669(9) Uani 1 1 d . . . . .
H4 H 0.377226 0.490105 0.862995 0.080 Uiso 1 1 calc R U . . .
C2 C 0.2400(5) 0.2445(3) 0.97252(14) 0.0669(9) Uani 1 1 d . . . . .
H2A H 0.217758 0.231120 1.020718 0.080 Uiso 1 1 calc R U . . .
C19 C 0.8949(4) 1.1003(3) 0.61916(15) 0.0604(7) Uani 1 1 d . . . . .
H19A H 0.979124 1.057298 0.617233 0.073 Uiso 1 1 calc R U . . .
H19B H 0.943302 1.192262 0.647105 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5824(4) 0.8529(3) 0.83407(16) 0.0659(8) Uani 1 1 d . . . . .
H15A H 0.626903 0.778728 0.837521 0.079 Uiso 1 1 calc R U . . .
H15B H 0.651953 0.935738 0.865442 0.079 Uiso 1 1 calc R U . . .
C23 C 0.8174(4) 0.7453(3) 0.68968(16) 0.0629(8) Uani 1 1 d . . . . .
H23A H 0.709465 0.685481 0.707343 0.076 Uiso 1 1 calc R U . . .
H23B H 0.800663 0.755518 0.639328 0.076 Uiso 1 1 calc R U . . .
C3 C 0.2980(5) 0.3781(3) 0.94873(15) 0.0759(10) Uani 1 1 d . . . . .
H3A H 0.312419 0.456633 0.981385 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4007(5) 0.8016(4) 0.85808(19) 0.0765(10) Uani 1 1 d . . . . .
H14A H 0.333909 0.715369 0.828329 0.092 Uiso 1 1 calc R U . . .
H14B H 0.354350 0.873221 0.850494 0.092 Uiso 1 1 calc R U . . .
C18 C 0.8475(5) 1.1196(4) 0.54366(16) 0.0750(9) Uani 1 1 d . . . . .
H18A H 0.804481 1.027538 0.515687 0.090 Uiso 1 1 calc R U . . .
H18B H 0.756888 1.155672 0.546118 0.090 Uiso 1 1 calc R U . . .
C22 C 0.9451(5) 0.6756(3) 0.69686(19) 0.0738(9) Uani 1 1 d . . . . .
H22A H 1.052951 0.736393 0.679541 0.089 Uiso 1 1 calc R U . . .
H22B H 0.961693 0.666230 0.747348 0.089 Uiso 1 1 calc R U . . .
C27 C 0.7564(5) 1.2086(3) 0.7914(2) 0.0805(10) Uani 1 1 d . . . . .
H27A H 0.652435 1.160955 0.815576 0.097 Uiso 1 1 calc R U . . .
H27B H 0.726949 1.232914 0.745474 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3845(6) 0.7717(4) 0.9368(2) 0.0890(12) Uani 1 1 d . . . . .
H13A H 0.440863 0.708695 0.945901 0.133 Uiso 1 1 calc R U . . .
H13B H 0.266806 0.728178 0.947185 0.133 Uiso 1 1 calc R U . . .
H13C H 0.435529 0.859497 0.966872 0.133 Uiso 1 1 calc R U . . .
C17 C 0.9926(5) 1.2196(4) 0.50543(19) 0.0912(12) Uani 1 1 d . . . . .
H17A H 1.039259 1.309849 0.533789 0.137 Uiso 1 1 calc R U . . .
H17B H 0.952779 1.232397 0.459379 0.137 Uiso 1 1 calc R U . . .
H17C H 1.078509 1.180304 0.498714 0.137 Uiso 1 1 calc R U . . .
C21 C 0.8890(6) 0.5304(4) 0.6551(2) 0.0934(12) Uani 1 1 d . . . . .
H21A H 0.780886 0.470564 0.671265 0.140 Uiso 1 1 calc R U . . .
H21B H 0.970796 0.488588 0.662936 0.140 Uiso 1 1 calc R U . . .
H21C H 0.879531 0.539909 0.604709 0.140 Uiso 1 1 calc R U . . .
C26 C 0.8668(7) 1.3438(4) 0.8375(3) 0.1107(15) Uani 1 1 d . . . . .
H26A H 0.913679 1.316381 0.878438 0.133 Uiso 1 1 calc R U . . .
H26B H 0.960947 1.397241 0.809224 0.133 Uiso 1 1 calc R U . . .
C25 C 0.7822(9) 1.4369(6) 0.8640(4) 0.169(3) Uani 1 1 d . . . . .
H25A H 0.720965 1.453780 0.824902 0.254 Uiso 1 1 calc R U . . .
H25B H 0.864823 1.525707 0.884654 0.254 Uiso 1 1 calc R U . . .
H25C H 0.704693 1.392874 0.900071 0.254 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
O3 N3 1.236(3) . ?
O2 N3 1.224(3) . ?
N4 C16 1.513(4) . ?
N4 C28 1.517(3) . ?
N4 C24 1.521(4) . ?
N4 C20 1.523(3) . ?
N3 C1 1.459(3) . ?
O1 C7 1.218(3) . ?
N2 C7 1.375(3) . ?
N2 C5 1.398(3) . ?
N1 C7 1.367(3) . ?
N1 C8 1.412(3) . ?
C12 C11 1.420(3) . ?
C12 C8 1.420(4) 2_666 ?
C12 C12 1.439(4) 2_666 ?
C8 C9 1.374(4) . ?
C11 C10 1.365(4) . ?
C9 C10 1.409(3) . ?
C5 C6 1.385(3) . ?
C5 C4 1.385(4) . ?
C6 C1 1.382(3) . ?
C16 C15 1.519(4) . ?
C1 C2 1.376(4) . ?
C20 C19 1.513(4) . ?
C24 C23 1.519(4) . ?
C28 C27 1.505(5) . ?
C4 C3 1.384(4) . ?
C2 C3 1.376(4) . ?
C19 C18 1.513(4) . ?
C15 C14 1.518(5) . ?
C23 C22 1.516(4) . ?
C14 C13 1.521(5) . ?
C18 C17 1.503(5) . ?
C22 C21 1.511(5) . ?
C27 C26 1.528(5) . ?
C26 C25 1.447(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
C16 N4 C28 111.2(2) . . ?
C16 N4 C24 111.8(2) . . ?
C28 N4 C24 106.3(2) . . ?
C16 N4 C20 106.2(2) . . ?
C28 N4 C20 110.7(2) . . ?
C24 N4 C20 110.8(2) . . ?
O2 N3 O3 123.1(2) . . ?
O2 N3 C1 118.8(2) . . ?
O3 N3 C1 118.1(2) . . ?
C7 N2 C5 126.9(2) . . ?
C7 N1 C8 125.8(2) . . ?
C11 C12 C8 122.5(2) . 2_666 ?
C11 C12 C12 118.4(3) . 2_666 ?
C8 C12 C12 119.1(3) 2_666 2_666 ?
C9 C8 N1 121.5(2) . . ?
C9 C8 C12 120.4(2) . 2_666 ?
N1 C8 C12 118.2(2) . 2_666 ?
C10 C11 C12 120.9(2) . . ?
C8 C9 C10 120.4(2) . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 N2 116.5(2) . . ?
C4 C5 N2 124.7(2) . . ?
C1 C6 C5 119.2(2) . . ?
O1 C7 N1 124.1(2) . . ?
O1 C7 N2 123.8(2) . . ?
N1 C7 N2 112.1(2) . . ?
N4 C16 C15 116.0(2) . . ?
C11 C10 C9 120.8(2) . . ?
C2 C1 C6 123.0(2) . . ?
C2 C1 N3 118.1(2) . . ?
C6 C1 N3 118.9(2) . . ?
C19 C20 N4 116.2(2) . . ?
C23 C24 N4 116.7(2) . . ?
C27 C28 N4 116.7(3) . . ?
C3 C4 C5 120.5(3) . . ?
C1 C2 C3 117.0(2) . . ?
C20 C19 C18 109.5(3) . . ?
C14 C15 C16 110.2(3) . . ?
C22 C23 C24 110.2(3) . . ?
C2 C3 C4 121.5(3) . . ?
C15 C14 C13 113.2(3) . . ?
C17 C18 C19 113.5(3) . . ?
C21 C22 C23 112.3(3) . . ?
C28 C27 C26 109.4(3) . . ?
C25 C26 C27 115.7(5) . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_exp_L2a
_database_code_depnum_ccdc_archive 'CCDC 1937114'
loop_
_audit_author_name
_audit_author_address
'ASESH DAS'
;iitg
India
;
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H14 F12 N4 O2, 2(C16 H36 N), 2(Cl), (H2 O)'
_chemical_formula_sum            'C56 H88 Cl2 F12 N6 O3'
_chemical_formula_weight         1192.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.195(3)
_cell_length_b                   8.7032(7)
_cell_length_c                   19.5870(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.426(9)
_cell_angle_gamma                90
_cell_volume                     6510.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7469
_cell_measurement_theta_min      2.330
_cell_measurement_theta_max      25.046

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             2520.0
_exptl_transmission_factor_min   0.952
_exptl_transmission_factor_max   0.970
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7622
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.046
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measured_fraction_theta_full 0.789
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_Laue_measured_fraction_full 0.789
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.789
_reflns_number_total             4554
_reflns_number_gt                2209
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)²+16.5706P] 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         4554
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.2397
_refine_ls_wR_factor_gt          0.1977
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.57056(4) 0.82217(19) 0.73638(9) 0.0776(6) Uani 1 1 d . . . . .
O1 O 0.59641(10) 0.8097(6) 0.4859(2) 0.0831(14) Uani 1 1 d . . . . .
N2 N 0.55717(12) 0.8700(6) 0.5702(2) 0.0694(15) Uani 1 1 d . . . . .
H2N H 0.554530 0.866688 0.613701 0.083 Uiso 1 1 calc R U . . .
N1 N 0.60884(12) 0.7626(6) 0.5990(3) 0.0676(15) Uani 1 1 d . . . . .
H1N H 0.599536 0.765367 0.638839 0.081 Uiso 1 1 calc R U . . .
N3 N 0.60619(12) 0.7057(5) 0.2589(2) 0.0588(13) Uani 1 1 d . . . . .
C10 C 0.52924(15) 0.9331(7) 0.5326(3) 0.0586(16) Uani 1 1 d . . . . .
C9 C 0.58832(16) 0.8126(7) 0.5458(3) 0.0620(16) Uani 1 1 d . . . . .
C7 C 0.64312(14) 0.7076(7) 0.5960(3) 0.0565(16) Uani 1 1 d . . . . .
C2 C 0.69317(16) 0.6018(7) 0.5391(4) 0.0662(18) Uani 1 1 d . . . . .
O2 O 0.500000 0.0229(9) 0.750000 0.111(2) Uani 1 2 d S T P . .
C8 C 0.65912(14) 0.6567(6) 0.5365(3) 0.0610(16) Uani 1 1 d . . . . .
H8 H 0.647008 0.659408 0.495165 0.073 Uiso 1 1 calc R U . . .
C6 C 0.66153(15) 0.7007(6) 0.6568(3) 0.0598(17) Uani 1 1 d . . . . .
H6 H 0.650970 0.733886 0.696808 0.072 Uiso 1 1 calc R U . . .
C21 C 0.61216(15) 0.8422(7) 0.3060(3) 0.0643(17) Uani 1 1 d . . . . .
H21A H 0.607257 0.935284 0.280396 0.077 Uiso 1 1 calc R U . . .
H21B H 0.595283 0.836535 0.342646 0.077 Uiso 1 1 calc R U . . .
C11 C 0.49866(15) 0.9612(8) 0.5675(3) 0.076(2) Uani 1 1 d . . . . .
H11 H 0.497307 0.934905 0.613437 0.092 Uiso 1 1 calc R U . . .
C4 C 0.69540(16) 0.6453(7) 0.6592(3) 0.0653(17) Uani 1 1 d . . . . .
C12 C 0.53008(15) 0.9723(8) 0.4644(3) 0.076(2) Uani 1 1 d . . . . .
H12 H 0.550261 0.953735 0.439411 0.091 Uiso 1 1 calc R U . . .
C3 C 0.71152(16) 0.5948(8) 0.5996(4) 0.0733(19) Uani 1 1 d . . . . .
H3 H 0.734294 0.556944 0.600774 0.088 Uiso 1 1 calc R U . . .
C13 C 0.61207(15) 0.5552(7) 0.2966(3) 0.0661(17) Uani 1 1 d . . . . .
H13A H 0.608135 0.471573 0.264710 0.079 Uiso 1 1 calc R U . . .
H13B H 0.636431 0.550679 0.310797 0.079 Uiso 1 1 calc R U . . .
C14 C 0.58967(18) 0.5274(8) 0.3585(3) 0.081(2) Uani 1 1 d . . . . .
H14A H 0.565419 0.515110 0.344523 0.098 Uiso 1 1 calc R U . . .
H14B H 0.591146 0.615235 0.388909 0.098 Uiso 1 1 calc R U . . .
C25 C 0.63244(16) 0.7070(7) 0.2002(3) 0.0723(19) Uani 1 1 d . . . . .
H25A H 0.655870 0.700313 0.219434 0.087 Uiso 1 1 calc R U . . .
H25B H 0.628650 0.615817 0.172666 0.087 Uiso 1 1 calc R U . . .
C1 C 0.7097(2) 0.5522(13) 0.4749(5) 0.109(3) Uani 1 1 d . . . . .
C5 C 0.7157(2) 0.6461(14) 0.7241(5) 0.107(3) Uani 1 1 d . . . . .
C17 C 0.56896(15) 0.7188(8) 0.2324(3) 0.0726(19) Uani 1 1 d . . . . .
H17A H 0.553249 0.711212 0.270945 0.087 Uiso 1 1 calc R U . . .
H17B H 0.565942 0.820252 0.212738 0.087 Uiso 1 1 calc R U . . .
F6 F 0.74732(15) 0.6428(12) 0.7219(3) 0.234(5) Uani 1 1 d . . . . .
C22 C 0.64833(17) 0.8568(8) 0.3374(4) 0.078(2) Uani 1 1 d . . . . .
H22A H 0.652607 0.770971 0.367977 0.093 Uiso 1 1 calc R U . . .
H22B H 0.665806 0.853967 0.301772 0.093 Uiso 1 1 calc R U . . .
C15 C 0.6020(2) 0.3830(9) 0.3961(4) 0.097(2) Uani 1 1 d . . . . .
H15A H 0.598765 0.294987 0.366361 0.116 Uiso 1 1 calc R U . . .
H15B H 0.626883 0.392382 0.405697 0.116 Uiso 1 1 calc R U . . .
C23 C 0.65146(18) 1.0058(8) 0.3766(4) 0.089(2) Uani 1 1 d . . . . .
H23A H 0.646584 1.090360 0.345715 0.106 Uiso 1 1 calc R U . . .
H23B H 0.633752 1.007302 0.411861 0.106 Uiso 1 1 calc R U . . .
C26 C 0.63070(19) 0.8460(8) 0.1541(4) 0.095(2) Uani 1 1 d . . . . .
H26A H 0.634206 0.938134 0.181139 0.114 Uiso 1 1 calc R U . . .
H26B H 0.607620 0.851880 0.133244 0.114 Uiso 1 1 calc R U . . .
F5 F 0.69044(17) 0.5147(14) 0.4279(3) 0.254(5) Uani 1 1 d . . . . .
C18 C 0.55791(18) 0.6018(9) 0.1800(4) 0.093(2) Uani 1 1 d . . . . .
H18A H 0.575154 0.598846 0.143915 0.112 Uiso 1 1 calc R U . . .
H18B H 0.557295 0.501148 0.201189 0.112 Uiso 1 1 calc R U . . .
F3 F 0.7259(2) 0.4228(9) 0.4819(3) 0.232(4) Uani 1 1 d . . . . .
F7 F 0.7095(3) 0.5227(12) 0.7583(4) 0.256(6) Uani 1 1 d . . . . .
C27 C 0.6583(2) 0.8397(10) 0.0980(4) 0.107(3) Uani 1 1 d . . . . .
H27A H 0.656230 0.742340 0.074220 0.129 Uiso 1 1 calc R U . . .
H27B H 0.653524 0.920761 0.065228 0.129 Uiso 1 1 calc R U . . .
F8 F 0.7067(3) 0.7391(14) 0.7669(4) 0.297(7) Uani 1 1 d . . . . .
F4 F 0.7329(3) 0.6260(10) 0.4532(5) 0.288(6) Uani 1 1 d . . . . .
C24 C 0.6866(2) 1.0317(10) 0.4094(5) 0.118(3) Uani 1 1 d . . . . .
H24A H 0.691336 0.950752 0.441441 0.177 Uiso 1 1 calc R U . . .
H24B H 0.686620 1.128629 0.432746 0.177 Uiso 1 1 calc R U . . .
H24C H 0.704328 1.032192 0.374887 0.177 Uiso 1 1 calc R U . . .
C19 C 0.5231(2) 0.6359(12) 0.1498(5) 0.136(4) Uani 1 1 d . . . . .
H19A H 0.506051 0.637338 0.186306 0.163 Uiso 1 1 calc R U . . .
H19B H 0.523784 0.738375 0.130353 0.163 Uiso 1 1 calc R U . . .
C16 C 0.5832(2) 0.3540(10) 0.4618(4) 0.129(3) Uani 1 1 d . . . . .
H16A H 0.585365 0.442463 0.490849 0.194 Uiso 1 1 calc R U . . .
H16B H 0.593316 0.266386 0.484300 0.194 Uiso 1 1 calc R U . . .
H16C H 0.558905 0.334607 0.452426 0.194 Uiso 1 1 calc R U . . .
C28 C 0.6950(2) 0.8568(11) 0.1237(5) 0.149(4) Uani 1 1 d . . . . .
H28A H 0.696929 0.949397 0.150083 0.223 Uiso 1 1 calc R U . . .
H28B H 0.710689 0.861914 0.085669 0.223 Uiso 1 1 calc R U . . .
H28C H 0.700977 0.770186 0.151755 0.223 Uiso 1 1 calc R U . . .
C20 C 0.5108(2) 0.5302(16) 0.0973(5) 0.185(5) Uani 1 1 d . . . . .
H20A H 0.528878 0.514890 0.064298 0.277 Uiso 1 1 calc R U . . .
H20B H 0.490426 0.572375 0.075204 0.277 Uiso 1 1 calc R U . . .
H20C H 0.504886 0.433541 0.117901 0.277 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
O1 C9 1.217(7) . ?
N2 C9 1.378(7) . ?
N2 C10 1.404(7) . ?
N1 C9 1.370(8) . ?
N1 C7 1.396(7) . ?
N3 C17 1.514(7) . ?
N3 C21 1.520(7) . ?
N3 C13 1.520(7) . ?
N3 C25 1.531(7) . ?
C10 C12 1.379(8) . ?
C10 C11 1.380(7) . ?
C7 C6 1.380(8) . ?
C7 C8 1.392(8) . ?
C2 C3 1.373(8) . ?
C2 C8 1.386(7) . ?
C2 C1 1.475(10) . ?
C6 C4 1.381(8) . ?
C21 C22 1.514(8) . ?
C11 C12 1.386(8) 5_676 ?
C4 C3 1.395(8) . ?
C4 C5 1.485(10) . ?
C13 C14 1.509(8) . ?
C14 C15 1.529(9) . ?
C25 C26 1.512(8) . ?
C1 F4 1.179(10) . ?
C1 F5 1.218(9) . ?
C1 F3 1.293(11) . ?
C5 F6 1.209(9) . ?
C5 F8 1.216(10) . ?
C5 F7 1.288(11) . ?
C17 C18 1.504(9) . ?
C22 C23 1.511(8) . ?
C15 C16 1.501(9) . ?
C23 C24 1.500(9) . ?
C26 C27 1.529(8) . ?
C18 C19 1.482(10) . ?
C27 C28 1.493(10) . ?
C19 C20 1.455(11) . ?

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
C9 N2 C10 128.0(5) . . ?
C9 N1 C7 127.5(5) . . ?
C17 N3 C21 106.6(4) . . ?
C17 N3 C13 111.5(5) . . ?
C21 N3 C13 111.0(4) . . ?
C17 N3 C25 111.2(5) . . ?
C21 N3 C25 110.7(4) . . ?
C13 N3 C25 106.0(4) . . ?
C12 C10 C11 117.5(6) . . ?
C12 C10 N2 125.6(5) . . ?
C11 C10 N2 116.9(5) . . ?
O1 C9 N1 125.4(6) . . ?
O1 C9 N2 124.6(6) . . ?
N1 C9 N2 110.0(5) . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 N1 116.8(6) . . ?
C8 C7 N1 124.3(6) . . ?
C3 C2 C8 121.4(6) . . ?
C3 C2 C1 120.2(6) . . ?
C8 C2 C1 118.4(7) . . ?
C2 C8 C7 119.8(6) . . ?
C7 C6 C4 121.0(6) . . ?
C22 C21 N3 116.4(5) . . ?
C10 C11 C12 121.4(6) . 5_676 ?
C6 C4 C3 120.1(6) . . ?
C6 C4 C5 120.7(6) . . ?
C3 C4 C5 119.1(6) . . ?
C10 C12 C11 121.1(5) . 5_676 ?
C2 C3 C4 118.8(6) . . ?
C14 C13 N3 116.5(5) . . ?
C13 C14 C15 110.1(5) . . ?
C26 C25 N3 115.4(5) . . ?
F4 C1 F5 109.0(12) . . ?
F4 C1 F3 98.6(8) . . ?
F5 C1 F3 97.6(9) . . ?
F4 C1 C2 118.5(9) . . ?
F5 C1 C2 117.7(6) . . ?
F3 C1 C2 111.9(10) . . ?
F6 C5 F8 109.1(12) . . ?
F6 C5 F7 100.7(10) . . ?
F8 C5 F7 98.2(9) . . ?
F6 C5 C4 119.0(8) . . ?
F8 C5 C4 116.4(8) . . ?
F7 C5 C4 110.2(10) . . ?
C18 C17 N3 116.2(5) . . ?
C23 C22 C21 110.3(5) . . ?
C16 C15 C14 113.8(6) . . ?
C24 C23 C22 114.4(6) . . ?
C25 C26 C27 111.9(6) . . ?
C19 C18 C17 112.5(7) . . ?
C28 C27 C26 113.9(7) . . ?
C20 C19 C18 116.1(8) . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_exp_L4b
_database_code_depnum_ccdc_archive 'CCDC 1937115'
loop_
_audit_author_name
_audit_author_address
'ASESH DAS' iitg
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H16 F12 N4 O2, 2(C16 H36 N), 2(Br), H2 O'
_chemical_formula_sum            'C60 H90 Br2 F12 N6 O3'

_chemical_formula_weight         1331.16

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'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.8336(18)
_cell_length_b                   8.8446(4)
_cell_length_c                   19.3649(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.005(4)
_cell_angle_gamma                90
_cell_volume                     6813.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2608
_cell_measurement_theta_min      2.7590
_cell_measurement_theta_max      22.1430

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             2768.0
_exptl_transmission_factor_min   0.734
_exptl_transmission_factor_max   0.817
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.267
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13986
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         28.940
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7799
_reflns_number_gt                3658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1765P)²+6.6182P] 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         7799
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.3011
_refine_ls_wR_factor_gt          0.2283
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.005

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
Br1 Br 0.42586(2) 0.80321(7) 0.27979(3) 0.0676(3) Uani 1 1 d . . . . .
O25 O 0.38988(11) 0.8145(5) 0.5311(2) 0.0719(12) Uani 1 1 d . . . . .
N10 N 0.43061(12) 0.8704(6) 0.4567(2) 0.0614(13) Uani 1 1 d . . . . .
H10N H 0.4360 0.8587 0.4146 0.074 Uiso 1 1 calc R U . . .
N17 N 0.38307(12) 0.7530(7) 0.4168(2) 0.0645(13) Uani 1 1 d . . . . .
H17N H 0.3935 0.7494 0.3791 0.077 Uiso 1 1 calc R U . . .
C20 C 0.45447(13) 0.9455(6) 0.5012(3) 0.0496(13) Uani 1 1 d . . . . .
N30 N 0.39327(13) 0.7192(5) 0.7543(3) 0.0605(13) Uani 1 1 d . . . . .
C21 C 0.48789(13) 0.9596(6) 0.4782(3) 0.0482(12) Uani 1 1 d . . . . .
C57 C 0.50237(14) 1.1001(7) 0.5850(3) 0.0590(15) Uani 1 1 d . . . . .
H57 H 0.5179 1.1518 0.6136 0.071 Uiso 1 1 calc R U . . .
C18 C 0.40036(14) 0.8150(7) 0.4728(3) 0.0551(14) Uani 1 1 d . . . . .
C24 C 0.44632(15) 1.0054(8) 0.5624(3) 0.0660(17) Uani 1 1 d . . . . .
H24 H 0.4245 0.9948 0.5766 0.079 Uiso 1 1 calc R U . . .
C4 C 0.35067(14) 0.6955(7) 0.4140(3) 0.0557(14) Uani 1 1 d . . . . .
C23 C 0.47000(15) 1.0826(8) 0.6046(3) 0.0688(17) Uani 1 1 d . . . . .
H23 H 0.4638 1.1227 0.6464 0.083 Uiso 1 1 calc R U . . .
C3 C 0.33493(16) 0.6784(7) 0.3493(3) 0.0620(16) Uani 1 1 d . . . . .
H3 H 0.3459 0.7089 0.3104 0.074 Uiso 1 1 calc R U . . .
C6 C 0.30238(16) 0.5880(8) 0.4627(4) 0.0717(18) Uani 1 1 d . . . . .
C5 C 0.33404(15) 0.6492(7) 0.4712(3) 0.0637(16) Uani 1 1 d . . . . .
H5 H 0.3442 0.6595 0.5152 0.076 Uiso 1 1 calc R U . . .
C7 C 0.28644(17) 0.5721(9) 0.3992(4) 0.080(2) Uani 1 1 d . . . . .
H7 H 0.2648 0.5322 0.3946 0.096 Uiso 1 1 calc R U . . .
C29 C 0.38913(16) 0.5715(7) 0.7160(3) 0.0660(16) Uani 1 1 d . . . . .
H29A H 0.3947 0.4902 0.7482 0.079 Uiso 1 1 calc R U . . .
H29B H 0.3656 0.5603 0.7014 0.079 Uiso 1 1 calc R U . . .
C31 C 0.42924(16) 0.7464(8) 0.7787(3) 0.0681(17) Uani 1 1 d . . . . .
H31A H 0.4310 0.8475 0.7979 0.082 Uiso 1 1 calc R U . . .
H31B H 0.4430 0.7434 0.7388 0.082 Uiso 1 1 calc R U . . .
C28 C 0.40958(19) 0.5510(8) 0.6537(4) 0.0771(19) Uani 1 1 d . . . . .
H28A H 0.4329 0.5345 0.6684 0.093 Uiso 1 1 calc R U . . .
H28B H 0.4083 0.6419 0.6256 0.093 Uiso 1 1 calc R U . . .
C2 C 0.30330(16) 0.6172(8) 0.3412(3) 0.0699(17) Uani 1 1 d . . . . .
C39 C 0.37063(18) 0.7132(7) 0.8155(3) 0.0713(18) Uani 1 1 d . . . . .
H39A H 0.3477 0.6989 0.7976 0.086 Uiso 1 1 calc R U . . .
H39B H 0.3768 0.6248 0.8430 0.086 Uiso 1 1 calc R U . . .
C40 C 0.3714(2) 0.8474(9) 0.8623(4) 0.090(2) Uani 1 1 d . . . . .
H40A H 0.3675 0.9384 0.8352 0.108 Uiso 1 1 calc R U . . .
H40B H 0.3935 0.8555 0.8858 0.108 Uiso 1 1 calc R U . . .
C35 C 0.38397(17) 0.8538(7) 0.7075(3) 0.0667(17) Uani 1 1 d . . . . .
H35A H 0.3881 0.9459 0.7337 0.080 Uiso 1 1 calc R U . . .
H35B H 0.3989 0.8543 0.6695 0.080 Uiso 1 1 calc R U . . .
C27 C 0.3965(2) 0.4156(10) 0.6106(4) 0.095(2) Uani 1 1 d . . . . .
H27A H 0.3993 0.3239 0.6377 0.114 Uiso 1 1 calc R U . . .
H27B H 0.3727 0.4288 0.5990 0.114 Uiso 1 1 calc R U . . .
C32 C 0.44380(18) 0.6366(8) 0.8320(4) 0.083(2) Uani 1 1 d . . . . .
H32A H 0.4438 0.5355 0.8125 0.100 Uiso 1 1 calc R U . . .
H32B H 0.4300 0.6356 0.8717 0.100 Uiso 1 1 calc R U . . .
C33 C 0.4800(2) 0.6820(10) 0.8550(5) 0.100(3) Uani 1 1 d . . . . .
H33A H 0.4938 0.6749 0.8154 0.120 Uiso 1 1 calc R U . . .
H33B H 0.4799 0.7869 0.8695 0.120 Uiso 1 1 calc R U . . .
C36 C 0.3481(2) 0.8575(10) 0.6777(4) 0.088(2) Uani 1 1 d . . . . .
H36A H 0.3325 0.8460 0.7142 0.105 Uiso 1 1 calc R U . . .
H36B H 0.3443 0.7761 0.6447 0.105 Uiso 1 1 calc R U . . .
C37 C 0.3430(2) 1.0133(11) 0.6415(5) 0.110(3) Uani 1 1 d . . . . .
H37A H 0.3465 1.0933 0.6754 0.132 Uiso 1 1 calc R U . . .
H37B H 0.3595 1.0253 0.6069 0.132 Uiso 1 1 calc R U . . .
C41 C 0.3447(3) 0.8337(13) 0.9159(5) 0.120(3) Uani 1 1 d . . . . .
H41A H 0.3451 0.7314 0.9340 0.145 Uiso 1 1 calc R U . . .
H41B H 0.3505 0.9015 0.9541 0.145 Uiso 1 1 calc R U . . .
C26 C 0.4153(3) 0.3995(11) 0.5438(5) 0.121(3) Uani 1 1 d . . . . .
H26A H 0.4074 0.3113 0.5191 0.182 Uiso 1 1 calc R U . . .
H26B H 0.4390 0.3897 0.5551 0.182 Uiso 1 1 calc R U . . .
H26C H 0.4114 0.4874 0.5155 0.182 Uiso 1 1 calc R U . . .
C34 C 0.4957(3) 0.5897(15) 0.9120(6) 0.151(4) Uani 1 1 d . . . . .
H34A H 0.5192 0.6138 0.9177 0.227 Uiso 1 1 calc R U . . .
H34B H 0.4931 0.4844 0.9012 0.227 Uiso 1 1 calc R U . . .
H34C H 0.4850 0.6114 0.9542 0.227 Uiso 1 1 calc R U . . .
C42 C 0.3102(3) 0.8690(16) 0.8885(7) 0.178(6) Uani 1 1 d . . . . .
H42A H 0.3025 0.7901 0.8576 0.267 Uiso 1 1 calc R U . . .
H42B H 0.3103 0.9634 0.8640 0.267 Uiso 1 1 calc R U . . .
H42C H 0.2955 0.8765 0.9261 0.267 Uiso 1 1 calc R U . . .
C38 C 0.3102(3) 1.0270(15) 0.6094(7) 0.159(5) Uani 1 1 d . . . . .
H38A H 0.3033 0.9314 0.5899 0.239 Uiso 1 1 calc R U . . .
H38B H 0.3104 1.1016 0.5734 0.239 Uiso 1 1 calc R U . . .
H38C H 0.2947 1.0572 0.6432 0.239 Uiso 1 1 calc R U . . .
F1 F 0.3005(3) 0.6594(17) 0.2240(4) 0.282(7) Uani 1 1 d . . . . .
F2 F 0.2575(2) 0.6346(19) 0.2644(4) 0.260(6) Uani 1 1 d . . . . .
F3 F 0.2841(4) 0.4656(13) 0.2515(6) 0.283(8) Uani 1 1 d . . . . .
F4 F 0.3031(2) 0.4893(19) 0.5726(5) 0.290(8) Uani 1 1 d . . . . .
F5 F 0.2646(3) 0.4380(16) 0.5168(4) 0.292(8) Uani 1 1 d . . . . .
F6 F 0.2698(5) 0.6277(13) 0.5527(8) 0.348(11) Uani 1 1 d . . . . .
O12 O 0.5000 0.3715(15) 0.7500 0.204(6) Uani 1 2 d S T P . .
C56 C 0.2856(2) 0.5325(16) 0.5251(5) 0.107(3) Uani 1 1 d . . . . .
C58 C 0.2882(3) 0.5959(16) 0.2702(6) 0.126(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O25 C18 1.224(7) . ?
N10 C18 1.352(7) . ?
N10 C20 1.414(7) . ?
N17 C18 1.367(7) . ?
N17 C4 1.386(7) . ?
C20 C24 1.353(8) . ?
C20 C21 1.431(7) . ?
N30 C31 1.504(8) . ?
N30 C29 1.507(8) . ?
N30 C39 1.528(8) . ?
N30 C35 1.529(8) . ?
C21 C57 1.405(7) 5_676 ?
C21 C21 1.438(10) 5_676 ?
C57 C23 1.372(8) . ?
C57 C21 1.405(7) 5_676 ?
C24 C23 1.394(8) . ?
C4 C3 1.380(8) . ?
C4 C5 1.382(8) . ?
C3 C2 1.373(9) . ?
C6 C7 1.360(10) . ?
C6 C5 1.374(8) . ?
C6 C56 1.494(10) . ?
C7 C2 1.397(10) . ?
C29 C28 1.502(9) . ?
C31 C32 1.511(9) . ?
C28 C27 1.535(10) . ?
C2 C58 1.483(12) . ?
C39 C40 1.492(10) . ?
C40 C41 1.529(11) . ?
C35 C36 1.512(10) . ?
C27 C26 1.534(12) . ?
C32 C33 1.538(11) . ?
C33 C34 1.486(12) . ?
C36 C37 1.555(11) . ?
C37 C38 1.422(12) . ?
C41 C42 1.481(15) . ?
F1 C58 1.185(12) . ?
F2 C58 1.266(13) . ?
F3 C58 1.216(14) . ?
F4 C56 1.189(10) . ?
F5 C56 1.187(11) . ?
F6 C56 1.193(13) . ?

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
C18 N10 C20 127.5(5) . . ?
C18 N17 C4 127.5(5) . . ?
C24 C20 N10 122.2(5) . . ?
C24 C20 C21 120.5(5) . . ?
N10 C20 C21 117.2(5) . . ?
C31 N30 C29 111.8(5) . . ?
C31 N30 C39 110.7(5) . . ?
C29 N30 C39 107.3(5) . . ?
C31 N30 C35 105.0(5) . . ?
C29 N30 C35 111.5(5) . . ?
C39 N30 C35 110.6(5) . . ?
C57 C21 C20 122.8(5) 5_676 . ?
C57 C21 C21 119.4(6) 5_676 5_676 ?
C20 C21 C21 117.8(6) . 5_676 ?
C23 C57 C21 120.3(5) . 5_676 ?
O25 C18 N10 124.4(6) . . ?
O25 C18 N17 123.2(5) . . ?
N10 C18 N17 112.4(5) . . ?
C20 C24 C23 121.3(5) . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 N17 117.0(5) . . ?
C5 C4 N17 124.1(5) . . ?
C57 C23 C24 120.7(5) . . ?
C2 C3 C4 121.1(6) . . ?
C7 C6 C5 122.0(6) . . ?
C7 C6 C56 119.3(6) . . ?
C5 C6 C56 118.7(7) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C7 C2 118.4(6) . . ?
C28 C29 N30 116.7(5) . . ?
N30 C31 C32 115.9(6) . . ?
C29 C28 C27 110.4(6) . . ?
C3 C2 C7 119.9(6) . . ?
C3 C2 C58 118.8(7) . . ?
C7 C2 C58 121.3(7) . . ?
C40 C39 N30 116.7(5) . . ?
C39 C40 C41 110.8(7) . . ?
C36 C35 N30 115.9(6) . . ?
C26 C27 C28 111.4(7) . . ?
C31 C32 C33 110.5(6) . . ?
C34 C33 C32 115.1(8) . . ?
C35 C36 C37 106.9(7) . . ?
C38 C37 C36 111.6(9) . . ?
C42 C41 C40 113.9(10) . . ?
F5 C56 F4 105.0(13) . . ?
F5 C56 F6 100.0(11) . . ?
F4 C56 F6 100.4(13) . . ?
F5 C56 C6 117.7(9) . . ?
F4 C56 C6 117.6(7) . . ?
F6 C56 C6 113.4(11) . . ?
F1 C58 F3 106.1(15) . . ?
F1 C58 F2 103.9(12) . . ?
F3 C58 F2 96.7(11) . . ?
F1 C58 C2 118.4(9) . . ?
F3 C58 C2 115.9(10) . . ?
F2 C58 C2 113.1(12) . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_exp_L3b
_database_code_depnum_ccdc_archive 'CCDC 1937119'
loop_
_audit_author_name
_audit_author_address
'Asesh Das'
;IIT Guwahati
India
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H90 Br2 N8 O6'
_chemical_formula_weight         1131.1849

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'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 '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                   8.6479(7)
_cell_length_b                   10.2709(9)
_cell_length_c                   18.5544(9)
_cell_angle_alpha                94.548(5)
_cell_angle_beta                 90.103(5)
_cell_angle_gamma                111.809(7)
_cell_volume                     1524.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10954
_cell_measurement_theta_min      2.203
_cell_measurement_theta_max      25.046

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             511
_exptl_transmission_factor_min   0.668
_exptl_transmission_factor_max   0.813
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.377
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10092
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.046
_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             5401
_reflns_number_gt                3898
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0100P)²] 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         5401
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.6037(3) 0.4700(2) 0.25295(10) 0.0809(8) Uani 1 1 d . . . . .
O1 O 0.8371(3) 1.0268(2) -0.01120(11) 0.0725(7) Uani 1 1 d . . . . .
O2 O 0.9210(3) 1.1078(3) 0.09906(11) 0.0687(7) Uani 1 1 d . . . . .
N1 N 0.8514(3) 1.0113(3) 0.05321(15) 0.0556(8) Uani 1 1 d . . . . .
N2 N 0.6635(3) 0.7047(3) 0.24452(12) 0.0594(8) Uani 1 1 d . . . . .
H2 H 0.668558 0.780276 0.269689 0.071 Uiso 1 1 calc R U . . .
N3 N 0.6233(3) 0.6175(2) 0.35449(11) 0.0484(7) Uani 1 1 d . . . . .
H3 H 0.641451 0.703652 0.369158 0.058 Uiso 1 1 calc R U . . .
C1 C 0.7495(3) 0.8509(3) 0.14757(14) 0.0456(8) Uani 1 1 d . . . . .
H1 H 0.764934 0.928671 0.180138 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7830(3) 0.8669(4) 0.07576(15) 0.0480(8) Uani 1 1 d . . . . .
C3 C 0.7617(4) 0.7571(4) 0.02555(16) 0.0640(11) Uani 1 1 d . . . . .
H3A H 0.785180 0.771844 -0.022700 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7042(4) 0.6234(4) 0.04848(16) 0.0726(11) Uani 1 1 d . . . . .
H4 H 0.688571 0.546569 0.015228 0.087 Uiso 1 1 calc R U . . .
C5 C 0.6693(4) 0.6020(4) 0.12055(15) 0.0655(10) Uani 1 1 d . . . . .
H5 H 0.630541 0.511145 0.135214 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6918(3) 0.7151(3) 0.17062(14) 0.0479(8) Uani 1 1 d . . . . .
C7 C 0.6281(4) 0.5856(4) 0.28136(15) 0.0512(9) Uani 1 1 d . . . . .
C8 C 0.5909(3) 0.5197(3) 0.40758(13) 0.0392(7) Uani 1 1 d . . . . .
C9 C 0.6320(3) 0.4036(3) 0.39870(14) 0.0459(8) Uani 1 1 d . . . . .
H9 H 0.683367 0.387534 0.356761 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5981(3) 0.3084(3) 0.45181(14) 0.0488(8) Uani 1 1 d . . . . .
H10 H 0.624766 0.228684 0.444491 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5261(3) 0.3319(3) 0.51440(14) 0.0468(8) Uani 1 1 d . . . . .
H11 H 0.504442 0.267801 0.549327 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5160(3) 0.5485(3) 0.47307(12) 0.0363(7) Uani 1 1 d . . . . .
N4 N 0.2359(3) 0.0328(3) 0.26614(12) 0.0476(7) Uani 1 1 d . . . . .
C13 C 0.0023(4) -0.2228(4) 0.48999(17) 0.0926(14) Uani 1 1 d . . . . .
H13A H -0.087121 -0.188658 0.491509 0.139 Uiso 1 1 calc R U . . .
H13B H 0.036805 -0.228801 0.538407 0.139 Uiso 1 1 calc R U . . .
H13C H -0.034937 -0.314315 0.464092 0.139 Uiso 1 1 calc R U . . .
C14 C 0.1484(4) -0.1222(4) 0.45190(16) 0.0780(12) Uani 1 1 d . . . . .
H14A H 0.192436 -0.032902 0.481104 0.094 Uiso 1 1 calc R U . . .
H14B H 0.235716 -0.160092 0.448402 0.094 Uiso 1 1 calc R U . . .
C15 C 0.1046(3) -0.0968(4) 0.37800(15) 0.0600(10) Uani 1 1 d . . . . .
H15A H 0.022657 -0.052937 0.381009 0.072 Uiso 1 1 calc R U . . .
H15B H 0.056351 -0.185683 0.348697 0.072 Uiso 1 1 calc R U . . .
C16 C 0.2604(3) -0.0013(3) 0.34294(14) 0.0508(9) Uani 1 1 d . . . . .
H16A H 0.341986 -0.045454 0.342181 0.061 Uiso 1 1 calc R U . . .
H16B H 0.306849 0.086500 0.373267 0.061 Uiso 1 1 calc R U . . .
C17 C 0.2200(6) -0.4239(5) 0.1345(2) 0.148(2) Uani 1 1 d . . . . .
H17A H 0.301907 -0.379489 0.100239 0.222 Uiso 1 1 calc R U . . .
H17B H 0.140312 -0.510226 0.112062 0.222 Uiso 1 1 calc R U . . .
H17C H 0.273842 -0.443574 0.175261 0.222 Uiso 1 1 calc R U . . .
C18 C 0.1349(5) -0.3300(5) 0.1589(2) 0.1053(15) Uani 1 1 d . . . . .
H18A H 0.039731 -0.381828 0.186471 0.126 Uiso 1 1 calc R U . . .
H18B H 0.092968 -0.301474 0.116831 0.126 Uiso 1 1 calc R U . . .
C19 C 0.2439(4) -0.1988(4) 0.20521(18) 0.0742(11) Uani 1 1 d . . . . .
H19A H 0.271793 -0.224600 0.251257 0.089 Uiso 1 1 calc R U . . .
H19B H 0.346698 -0.152018 0.181012 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1508(4) -0.1011(4) 0.21745(16) 0.0583(9) Uani 1 1 d . . . . .
H20A H 0.044499 -0.153065 0.237811 0.070 Uiso 1 1 calc R U . . .
H20B H 0.127409 -0.074963 0.170731 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6174(4) 0.2300(4) 0.06093(17) 0.0906(13) Uani 1 1 d . . . . .
H21A H 0.559924 0.145221 0.030574 0.136 Uiso 1 1 calc R U . . .
H21B H 0.733572 0.265127 0.050248 0.136 Uiso 1 1 calc R U . . .
H21C H 0.571310 0.299297 0.052122 0.136 Uiso 1 1 calc R U . . .
C22 C 0.5974(4) 0.1987(4) 0.13991(16) 0.0732(11) Uani 1 1 d . . . . .
H22A H 0.638548 0.124797 0.147613 0.088 Uiso 1 1 calc R U . . .
H22B H 0.665515 0.282238 0.169902 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4204(4) 0.1538(4) 0.16375(15) 0.0611(10) Uani 1 1 d . . . . .
H23A H 0.349640 0.073780 0.132242 0.073 Uiso 1 1 calc R U . . .
H23B H 0.380965 0.230153 0.160356 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4103(3) 0.1144(3) 0.24103(14) 0.0523(9) Uani 1 1 d . . . . .
H24A H 0.458984 0.200036 0.272830 0.063 Uiso 1 1 calc R U . . .
H24B H 0.477872 0.058420 0.246459 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1158(5) 0.4736(4) 0.3426(2) 0.0979(14) Uani 1 1 d . . . . .
H25A H 0.129380 0.463608 0.393012 0.147 Uiso 1 1 calc R U . . .
H25B H 0.032591 0.513255 0.336531 0.147 Uiso 1 1 calc R U . . .
H25C H 0.219712 0.534534 0.325046 0.147 Uiso 1 1 calc R U . . .
C26 C 0.0620(4) 0.3314(4) 0.30080(19) 0.0747(11) Uani 1 1 d . . . . .
H26A H 0.048745 0.342320 0.249984 0.090 Uiso 1 1 calc R U . . .
H26B H -0.045618 0.271843 0.317263 0.090 Uiso 1 1 calc R U . . .
C27 C 0.1847(4) 0.2592(4) 0.30896(16) 0.0588(9) Uani 1 1 d . . . . .
H27A H 0.292946 0.318321 0.292908 0.071 Uiso 1 1 calc R U . . .
H27B H 0.196643 0.245726 0.359528 0.071 Uiso 1 1 calc R U . . .
C28 C 0.1256(4) 0.1182(4) 0.26495(15) 0.0535(9) Uani 1 1 d . . . . .
H28A H 0.110179 0.134036 0.215047 0.064 Uiso 1 1 calc R U . . .
H28B H 0.017057 0.061442 0.281725 0.064 Uiso 1 1 calc R U . . .
Br1 Br 0.68374(4) -0.02605(4) 0.35147(2) 0.05550(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C7 1.202(4) . ?
O1 N1 1.230(3) . ?
O2 N1 1.220(3) . ?
N1 C2 1.474(4) . ?
N2 C7 1.383(4) . ?
N2 C6 1.399(3) . ?
N2 H2 0.8600 . ?
N3 C7 1.375(3) . ?
N3 C8 1.417(3) . ?
N3 H3 0.8600 . ?
C1 C2 1.374(3) . ?
C1 C6 1.398(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(4) . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C8 C9 1.364(4) . ?
C8 C12 1.439(4) . ?
C9 C10 1.398(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(4) 2_666 ?
C11 H11 0.9300 . ?
C12 C12 1.422(5) 2_666 ?
N4 C20 1.516(4) . ?
N4 C28 1.518(4) . ?
N4 C24 1.523(3) . ?
N4 C16 1.527(3) . ?
C13 C14 1.520(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.490(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.524(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.462(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.521(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.508(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.522(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.504(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.515(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.505(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.517(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.511(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 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
O2 N1 O1 124.0(3) . . ?
O2 N1 C2 118.3(3) . . ?
O1 N1 C2 117.7(3) . . ?
C7 N2 C6 126.8(3) . . ?
C7 N2 H2 116.6 . . ?
C6 N2 H2 116.6 . . ?
C7 N3 C8 125.1(3) . . ?
C7 N3 H3 117.4 . . ?
C8 N3 H3 117.4 . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 H1 120.7 . . ?
C6 C1 H1 120.7 . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 N1 118.9(3) . . ?
C1 C2 N1 117.7(3) . . ?
C2 C3 C4 117.9(3) . . ?
C2 C3 H3A 121.1 . . ?
C4 C3 H3A 121.1 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 N2 124.5(3) . . ?
C5 C6 C1 119.1(3) . . ?
N2 C6 C1 116.4(3) . . ?
O3 C7 N3 124.9(3) . . ?
O3 C7 N2 124.4(3) . . ?
N3 C7 N2 110.7(3) . . ?
C9 C8 N3 122.0(2) . . ?
C9 C8 C12 120.3(2) . . ?
N3 C8 C12 117.6(3) . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.1(3) . 2_666 ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 2_666 . ?
C11 C12 C12 119.2(3) 2_666 2_666 ?
C11 C12 C8 122.7(2) 2_666 . ?
C12 C12 C8 118.1(3) 2_666 . ?
C20 N4 C28 107.0(2) . . ?
C20 N4 C24 111.1(2) . . ?
C28 N4 C24 111.7(2) . . ?
C20 N4 C16 110.6(2) . . ?
C28 N4 C16 111.0(2) . . ?
C24 N4 C16 105.4(2) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C13 113.8(3) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 109.8(2) . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 N4 116.0(2) . . ?
C15 C16 H16A 108.3 . . ?
N4 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
N4 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C19 114.2(4) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 109.0(3) . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 N4 116.9(3) . . ?
C19 C20 H20A 108.1 . . ?
N4 C20 H20A 108.1 . . ?
C19 C20 H20B 108.1 . . ?
N4 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C21 113.7(3) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 110.0(3) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 N4 115.7(2) . . ?
C23 C24 H24A 108.4 . . ?
N4 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
N4 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C26 C27 113.0(3) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 110.6(3) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 N4 117.4(2) . . ?
C27 C28 H28A 107.9 . . ?
N4 C28 H28A 107.9 . . ?
C27 C28 H28B 107.9 . . ?
N4 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_exp_L2b
_database_code_depnum_ccdc_archive 'CCDC 1937117'
loop_
_audit_author_name
_audit_author_address
'Asesh Das'
;IIT Guwahati
India
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 F12 N4 O2, 2(C16 H36 N), 2(Br)'
_chemical_formula_sum            'C56 H86 Br2 F12 N6 O2'

_chemical_formula_weight         1263.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   9.1430(7)
_cell_length_b                   13.4928(14)
_cell_length_c                   14.1248(16)
_cell_angle_alpha                72.228(9)
_cell_angle_beta                 72.109(9)
_cell_angle_gamma                85.995(8)
_cell_volume                     1578.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2563
_cell_measurement_theta_min      3.6310
_cell_measurement_theta_max      23.5530

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             658
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.362
_shelx_estimated_absorpt_T_min   0
_shelx_estimated_absorpt_T_max   0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10471
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5443
_reflns_number_gt                3598
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0200P)²+5.0000P] 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         5443
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.898
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.68160(7) 0.34061(4) 0.06454(5) 0.0742(2) Uani 1 1 d . . . . .
O1 O 0.6175(4) -0.0523(3) 0.2579(3) 0.0647(10) Uani 1 1 d . . . . .
N1 N 0.6520(5) 0.1124(3) 0.2639(3) 0.0559(11) Uani 1 1 d . . . . .
H1N H 0.6587 0.1769 0.2276 0.067 Uiso 1 1 calc R U . . .
N2 N 0.5943(5) 0.0901(3) 0.1268(3) 0.0564(11) Uani 1 1 d . . . . .
H2N H 0.6074 0.1567 0.1037 0.068 Uiso 1 1 calc R U . . .
N3 N 0.1981(5) 0.3013(3) 0.9269(3) 0.0528(10) Uani 1 1 d . . . . .
C12 C 0.4188(5) -0.0933(3) 0.0405(4) 0.0476(12) Uani 1 1 d . . . . .
H12 H 0.3631 -0.1561 0.0683 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6204(6) 0.0420(4) 0.2192(4) 0.0496(12) Uani 1 1 d . . . . .
C10 C 0.5477(5) 0.0420(3) 0.0650(4) 0.0441(11) Uani 1 1 d . . . . .
C7 C 0.6742(5) 0.0904(4) 0.3616(4) 0.0481(12) Uani 1 1 d . . . . .
F1 F 0.6932(7) 0.2240(4) 0.6313(4) 0.155(2) Uani 1 1 d . . . . .
C11 C 0.4669(5) -0.0528(3) 0.1054(4) 0.0483(12) Uani 1 1 d . . . . .
H11 H 0.4451 -0.0889 0.1760 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7320(6) -0.0213(4) 0.5123(4) 0.0574(13) Uani 1 1 d . . . . .
C6 C 0.7092(5) -0.0073(4) 0.4167(4) 0.0514(12) Uani 1 1 d . . . . .
H6 H 0.7173 -0.0630 0.3898 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6626(6) 0.1732(4) 0.4026(4) 0.0560(13) Uani 1 1 d . . . . .
H8 H 0.6411 0.2394 0.3654 0.067 Uiso 1 1 calc R U . . .
C18 C 0.0304(6) 0.0315(4) 1.1174(5) 0.0717(17) Uani 1 1 d . . . . .
H18A H -0.0711 -0.0010 1.1415 0.086 Uiso 1 1 calc R U . . .
H18B H 0.0995 -0.0066 1.0744 0.086 Uiso 1 1 calc R U . . .
F4 F 0.7298(8) -0.2017(3) 0.5487(5) 0.178(3) Uani 1 1 d . . . . .
F3 F 0.7403(8) 0.3275(4) 0.4817(4) 0.200(3) Uani 1 1 d . . . . .
C2 C 0.6833(6) 0.1564(4) 0.4991(4) 0.0601(14) Uani 1 1 d . . . . .
F2 F 0.5227(7) 0.2752(4) 0.5682(5) 0.158(2) Uani 1 1 d . . . . .
C20 C 0.1857(6) 0.1857(3) 0.9842(4) 0.0597(14) Uani 1 1 d . . . . .
H20A H 0.2515 0.1711 1.0288 0.072 Uiso 1 1 calc R U . . .
H20B H 0.2249 0.1482 0.9333 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7185(6) 0.0598(4) 0.5541(4) 0.0626(14) Uani 1 1 d . . . . .
H3 H 0.7331 0.0493 0.6188 0.075 Uiso 1 1 calc R U . . .
F5 F 0.9178(5) -0.1343(4) 0.5533(5) 0.205(3) Uani 1 1 d . . . . .
F6 F 0.7169(7) -0.1506(4) 0.6683(4) 0.171(3) Uani 1 1 d . . . . .
C19 C 0.0238(6) 0.1433(4) 1.0508(5) 0.0672(16) Uani 1 1 d . . . . .
H19A H -0.0231 0.1863 1.0954 0.081 Uiso 1 1 calc R U . . .
H19B H -0.0391 0.1457 1.0060 0.081 Uiso 1 1 calc R U . . .
C16 C 0.1428(6) 0.3658(4) 1.0023(4) 0.0576(13) Uani 1 1 d . . . . .
H16A H 0.1561 0.4389 0.9621 0.069 Uiso 1 1 calc R U . . .
H16B H 0.0335 0.3519 1.0363 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7785(9) -0.1242(5) 0.5677(5) 0.0781(18) Uani 1 1 d . . . . .
C28 C 0.3670(6) 0.3254(4) 0.8663(5) 0.0684(16) Uani 1 1 d . . . . .
H28A H 0.4247 0.3128 0.9159 0.082 Uiso 1 1 calc R U . . .
H28B H 0.4017 0.2768 0.8261 0.082 Uiso 1 1 calc R U . . .
C27 C 0.4062(7) 0.4347(4) 0.7928(5) 0.0773(18) Uani 1 1 d . . . . .
H27A H 0.3568 0.4470 0.7387 0.093 Uiso 1 1 calc R U . . .
H27B H 0.3687 0.4849 0.8309 0.093 Uiso 1 1 calc R U . . .
C24 C 0.0985(7) 0.3283(4) 0.8546(4) 0.0661(15) Uani 1 1 d . . . . .
H24A H -0.0081 0.3140 0.8966 0.079 Uiso 1 1 calc R U . . .
H24B H 0.1098 0.4025 0.8188 0.079 Uiso 1 1 calc R U . . .
C1 C 0.6693(10) 0.2466(6) 0.5409(6) 0.088(2) Uani 1 1 d . . . . .
C17 C 0.0834(8) 0.0225(5) 1.2103(5) 0.093(2) Uani 1 1 d . . . . .
H17A H 0.1854 0.0522 1.1872 0.139 Uiso 1 1 calc R U . . .
H17B H 0.0840 -0.0496 1.2491 0.139 Uiso 1 1 calc R U . . .
H17C H 0.0149 0.0590 1.2540 0.139 Uiso 1 1 calc R U . . .
C26 C 0.5785(7) 0.4483(5) 0.7442(5) 0.088(2) Uani 1 1 d . . . . .
H26A H 0.6264 0.4425 0.7981 0.105 Uiso 1 1 calc R U . . .
H26B H 0.6166 0.3930 0.7130 0.105 Uiso 1 1 calc R U . . .
C13 C -0.0135(9) 0.3585(5) 1.2335(5) 0.106(2) Uani 1 1 d . . . . .
H13A H -0.0817 0.3659 1.1920 0.159 Uiso 1 1 calc R U . . .
H13B H -0.0538 0.3944 1.2849 0.159 Uiso 1 1 calc R U . . .
H13C H -0.0044 0.2860 1.2677 0.159 Uiso 1 1 calc R U . . .
C14 C 0.1397(9) 0.4035(5) 1.1656(5) 0.091(2) Uani 1 1 d . . . . .
H14A H 0.2043 0.4019 1.2091 0.109 Uiso 1 1 calc R U . . .
H14B H 0.1283 0.4758 1.1292 0.109 Uiso 1 1 calc R U . . .
C15 C 0.2213(7) 0.3477(5) 1.0852(5) 0.0832(19) Uani 1 1 d . . . . .
H15A H 0.3272 0.3729 1.0531 0.100 Uiso 1 1 calc R U . . .
H15B H 0.2216 0.2736 1.1198 0.100 Uiso 1 1 calc R U . . .
C23 C 0.1335(9) 0.2710(5) 0.7737(5) 0.097(2) Uani 1 1 d . . . . .
H23A H 0.1224 0.1965 0.8079 0.116 Uiso 1 1 calc R U . . .
H23B H 0.2387 0.2864 0.7291 0.116 Uiso 1 1 calc R U . . .
C25 C 0.6226(9) 0.5517(6) 0.6623(6) 0.124(3) Uani 1 1 d . . . . .
H25A H 0.5823 0.5555 0.6061 0.187 Uiso 1 1 calc R U . . .
H25B H 0.7326 0.5594 0.6363 0.187 Uiso 1 1 calc R U . . .
H25C H 0.5812 0.6065 0.6923 0.187 Uiso 1 1 calc R U . . .
C22 C 0.0211(14) 0.3050(9) 0.7070(7) 0.161(4) Uani 1 1 d . . . . .
H22A H 0.0102 0.2478 0.6813 0.194 Uiso 1 1 calc R U . . .
H22B H -0.0788 0.3138 0.7533 0.194 Uiso 1 1 calc R U . . .
C21 C 0.0522(18) 0.3850(13) 0.6313(10) 0.276(9) Uani 1 1 d . . . . .
H21A H -0.0258 0.4352 0.6425 0.413 Uiso 1 1 calc R U . . .
H21B H 0.0567 0.3681 0.5692 0.413 Uiso 1 1 calc R U . . .
H21C H 0.1499 0.4136 0.6237 0.413 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
O1 C9 1.220(5) . ?
N1 C9 1.380(6) . ?
N1 C7 1.395(6) . ?
N1 H1N 0.8600 . ?
N2 C9 1.354(6) . ?
N2 C10 1.406(6) . ?
N2 H2N 0.8600 . ?
N3 C20 1.516(5) . ?
N3 C24 1.517(6) . ?
N3 C28 1.520(6) . ?
N3 C16 1.523(6) . ?
C12 C10 1.383(6) 2_655 ?
C12 C11 1.386(6) . ?
C12 H12 0.9300 . ?
C10 C12 1.383(6) 2_655 ?
C10 C11 1.391(6) . ?
C7 C6 1.384(6) . ?
C7 C8 1.391(6) . ?
F1 C1 1.303(7) . ?
C11 H11 0.9300 . ?
C4 C3 1.376(7) . ?
C4 C6 1.384(7) . ?
C4 C5 1.476(8) . ?
C6 H6 0.9300 . ?
C8 C2 1.381(7) . ?
C8 H8 0.9300 . ?
C18 C17 1.502(8) . ?
C18 C19 1.523(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
F4 C5 1.293(7) . ?
F3 C1 1.233(8) . ?
C2 C3 1.372(7) . ?
C2 C1 1.488(8) . ?
F2 C1 1.340(8) . ?
C20 C19 1.529(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C3 H3 0.9300 . ?
F5 C5 1.231(7) . ?
F6 C5 1.300(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C16 C15 1.505(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C28 C27 1.514(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 C26 1.512(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C24 C23 1.512(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 C25 1.502(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C13 C14 1.480(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.528(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C23 C22 1.556(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 C21 1.241(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
C9 N1 C7 127.1(4) . . ?
C9 N1 H1N 116.5 . . ?
C7 N1 H1N 116.5 . . ?
C9 N2 C10 126.4(4) . . ?
C9 N2 H2N 116.8 . . ?
C10 N2 H2N 116.8 . . ?
C20 N3 C24 110.6(4) . . ?
C20 N3 C28 106.2(3) . . ?
C24 N3 C28 111.3(4) . . ?
C20 N3 C16 111.5(4) . . ?
C24 N3 C16 106.9(4) . . ?
C28 N3 C16 110.5(4) . . ?
C10 C12 C11 121.1(4) 2_655 . ?
C10 C12 H12 119.4 2_655 . ?
C11 C12 H12 119.4 . . ?
O1 C9 N2 124.2(5) . . ?
O1 C9 N1 124.0(4) . . ?
N2 C9 N1 111.8(4) . . ?
C12 C10 C11 118.9(4) 2_655 . ?
C12 C10 N2 117.9(4) 2_655 . ?
C11 C10 N2 123.1(4) . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 N1 123.4(4) . . ?
C8 C7 N1 116.8(4) . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C3 C4 C6 121.2(5) . . ?
C3 C4 C5 119.7(5) . . ?
C6 C4 C5 119.0(5) . . ?
C4 C6 C7 119.3(5) . . ?
C4 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C8 C7 119.5(5) . . ?
C2 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C17 C18 C19 113.8(5) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C3 C2 C8 121.0(5) . . ?
C3 C2 C1 120.9(5) . . ?
C8 C2 C1 118.1(5) . . ?
N3 C20 C19 115.5(4) . . ?
N3 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
N3 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C18 C19 C20 110.2(4) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C15 C16 N3 116.1(4) . . ?
C15 C16 H16A 108.3 . . ?
N3 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
N3 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
F5 C5 F4 106.8(7) . . ?
F5 C5 F6 105.5(6) . . ?
F4 C5 F6 99.5(6) . . ?
F5 C5 C4 115.4(6) . . ?
F4 C5 C4 114.3(6) . . ?
F6 C5 C4 113.8(6) . . ?
C27 C28 N3 116.1(4) . . ?
C27 C28 H28A 108.3 . . ?
N3 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
N3 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C26 C27 C28 109.6(5) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C23 C24 N3 115.4(5) . . ?
C23 C24 H24A 108.4 . . ?
N3 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
N3 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
F3 C1 F1 110.2(7) . . ?
F3 C1 F2 104.2(7) . . ?
F1 C1 F2 98.8(6) . . ?
F3 C1 C2 117.0(6) . . ?
F1 C1 C2 113.9(6) . . ?
F2 C1 C2 110.7(6) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C26 C27 111.8(6) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13 C14 C15 114.5(5) . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 111.1(5) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C24 C23 C22 109.6(6) . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C22 C23 119.0(12) . . ?
C21 C22 H22A 107.6 . . ?
C23 C22 H22A 107.6 . . ?
C21 C22 H22B 107.6 . . ?
C23 C22 H22B 107.6 . . ?
H22A C22 H22B 107.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.061

