# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_L1Cl
_database_code_depnum_ccdc_archive 'CCDC 2093891'
loop_
_audit_author_name
_audit_author_address
'Megha Basak'
;IIT Guwahati
India
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H94 Cl2 N8 O6'
_chemical_formula_weight         998.25

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

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

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

_cell_length_a                   8.123(8)
_cell_length_b                   20.61(2)
_cell_length_c                   18.053(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.80(3)
_cell_angle_gamma                90
_cell_volume                     2978(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5073
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      18.54

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.159
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66497
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.512
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5232
_reflns_number_gt                3120
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1389P)²+0.3692P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5232
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2326
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.006
_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 0.70337(9) 0.21761(4) 0.67642(4) 0.0617(3) Uani 1 1 d . . . . .
O1 O 0.5535(3) 0.17449(11) 0.39731(14) 0.0793(8) Uani 1 1 d . . . . .
N1 N 0.5807(4) 0.13423(12) 0.51612(15) 0.0680(8) Uani 1 1 d . . . . .
H1N H 0.615622 0.141984 0.562972 0.082 Uiso 1 1 calc R U . . .
O2 O 0.8885(4) 0.44834(13) 0.59965(16) 0.0974(9) Uani 1 1 d . . . . .
N2 N 0.6693(4) 0.23669(12) 0.49899(16) 0.0695(8) Uani 1 1 d . . . . .
H2N H 0.692122 0.236185 0.547287 0.083 Uiso 1 1 calc R U . . .
N4 N 0.2124(3) 0.20718(14) 0.21468(15) 0.0664(8) Uani 1 1 d . . . . .
N3 N 0.8376(4) 0.45991(14) 0.53319(19) 0.0765(9) Uani 1 1 d . . . . .
O3 O 0.8219(4) 0.51481(12) 0.50669(17) 0.1050(10) Uani 1 1 d . . . . .
C10 C 0.7546(4) 0.34653(14) 0.51199(18) 0.0579(8) Uani 1 1 d . . . . .
H10 H 0.757397 0.342603 0.563508 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7099(4) 0.29381(14) 0.46451(18) 0.0560(8) Uani 1 1 d . . . . .
C9 C 0.7947(4) 0.40463(14) 0.48154(18) 0.0608(9) Uani 1 1 d . . . . .
C4 C 0.5972(4) 0.18100(15) 0.46561(19) 0.0612(9) Uani 1 1 d . . . . .
C2 C 0.5064(4) 0.07117(14) 0.49479(19) 0.0616(9) Uani 1 1 d . . . . .
H2A H 0.402757 0.078259 0.459110 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7112(4) 0.30139(16) 0.38790(19) 0.0641(9) Uani 1 1 d . . . . .
H6 H 0.684510 0.266387 0.355567 0.077 Uiso 1 1 calc R U . . .
C8 C 0.7926(5) 0.41299(16) 0.4055(2) 0.0702(10) Uani 1 1 d . . . . .
H8 H 0.817822 0.452887 0.386127 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1308(4) 0.2349(2) 0.13921(19) 0.0737(10) Uani 1 1 d . . . . .
H19A H 0.035540 0.260828 0.147033 0.088 Uiso 1 1 calc R U . . .
H19B H 0.088630 0.199126 0.106558 0.088 Uiso 1 1 calc R U . . .
C11 C 0.3637(4) 0.16616(17) 0.2066(2) 0.0685(9) Uani 1 1 d . . . . .
H11A H 0.447159 0.194357 0.191005 0.082 Uiso 1 1 calc R U . . .
H11B H 0.410583 0.149113 0.255758 0.082 Uiso 1 1 calc R U . . .
C1 C 0.4624(5) 0.03759(16) 0.5640(2) 0.0716(10) Uani 1 1 d . . . . .
H1A H 0.386774 0.064768 0.586460 0.086 Uiso 1 1 calc R U . . .
H1B H 0.563020 0.031295 0.600768 0.086 Uiso 1 1 calc R U . . .
C7 C 0.7519(5) 0.36035(17) 0.3596(2) 0.0725(10) Uani 1 1 d . . . . .
H7 H 0.751602 0.364482 0.308291 0.087 Uiso 1 1 calc R U . . .
C3 C 0.6198(4) 0.02802(15) 0.4572(2) 0.0705(10) Uani 1 1 d . . . . .
H3A H 0.724530 0.021400 0.491194 0.085 Uiso 1 1 calc R U . . .
H3B H 0.644121 0.049280 0.412381 0.085 Uiso 1 1 calc R U . . .
C23 C 0.2768(4) 0.26123(19) 0.2705(2) 0.0739(10) Uani 1 1 d . . . . .
H23A H 0.320991 0.241340 0.318439 0.089 Uiso 1 1 calc R U . . .
H23B H 0.368905 0.282793 0.252775 0.089 Uiso 1 1 calc R U . . .
C15 C 0.0780(5) 0.1670(2) 0.2424(2) 0.0787(11) Uani 1 1 d . . . . .
H15A H -0.017485 0.194778 0.244308 0.094 Uiso 1 1 calc R U . . .
H15B H 0.042220 0.133298 0.205593 0.094 Uiso 1 1 calc R U . . .
C20 C 0.2424(5) 0.2768(2) 0.0983(2) 0.0836(12) Uani 1 1 d . . . . .
H20A H 0.302893 0.307869 0.133159 0.100 Uiso 1 1 calc R U . . .
H20B H 0.323465 0.249538 0.079490 0.100 Uiso 1 1 calc R U . . .
C12 C 0.3342(5) 0.1099(2) 0.1521(2) 0.0868(12) Uani 1 1 d . . . . .
H12A H 0.302677 0.126408 0.101360 0.104 Uiso 1 1 calc R U . . .
H12B H 0.243002 0.083509 0.163625 0.104 Uiso 1 1 calc R U . . .
C21 C 0.1381(5) 0.3128(2) 0.0332(3) 0.0968(14) Uani 1 1 d . . . . .
H21A H 0.211880 0.329560 0.000807 0.116 Uiso 1 1 calc R U . . .
H21B H 0.062725 0.282138 0.004095 0.116 Uiso 1 1 calc R U . . .
C25 C 0.2291(6) 0.3622(2) 0.3430(3) 0.1051(15) Uani 1 1 d . . . . .
H25A H 0.336050 0.376165 0.331579 0.126 Uiso 1 1 calc R U . . .
H25B H 0.157114 0.399978 0.340566 0.126 Uiso 1 1 calc R U . . .
C24 C 0.1506(6) 0.3123(2) 0.2835(3) 0.1045(15) Uani 1 1 d . . . . .
H24A H 0.056233 0.291526 0.300173 0.125 Uiso 1 1 calc R U . . .
H24B H 0.109801 0.334538 0.236556 0.125 Uiso 1 1 calc R U . . .
C13 C 0.4913(6) 0.0683(2) 0.1570(3) 0.1083(15) Uani 1 1 d . . . . .
H13A H 0.479568 0.040103 0.113385 0.130 Uiso 1 1 calc R U . . .
H13B H 0.586404 0.096489 0.155439 0.130 Uiso 1 1 calc R U . . .
C16 C 0.1272(7) 0.1354(3) 0.3180(3) 0.1207(18) Uani 1 1 d . . . . .
H16A H 0.145270 0.168567 0.356573 0.145 Uiso 1 1 calc R U . . .
H16B H 0.231367 0.112046 0.319171 0.145 Uiso 1 1 calc R U . . .
C22 C 0.0369(7) 0.3682(3) 0.0566(4) 0.135(2) Uani 1 1 d . . . . .
H22A H -0.041436 0.351804 0.086216 0.202 Uiso 1 1 calc R U . . .
H22B H -0.022408 0.389343 0.012615 0.202 Uiso 1 1 calc R U . . .
H22C H 0.110200 0.398773 0.085759 0.202 Uiso 1 1 calc R U . . .
C26 C 0.2536(8) 0.3350(3) 0.4201(3) 0.1324(19) Uani 1 1 d . . . . .
H26A H 0.146881 0.325609 0.433656 0.199 Uiso 1 1 calc R U . . .
H26B H 0.311800 0.365965 0.454728 0.199 Uiso 1 1 calc R U . . .
H26C H 0.318005 0.295802 0.421747 0.199 Uiso 1 1 calc R U . . .
C17 C -0.0058(9) 0.0888(4) 0.3346(4) 0.155(3) Uani 1 1 d . . . . .
H17A H 0.000504 0.085774 0.388633 0.186 Uiso 1 1 calc R U . . .
H17B H -0.114717 0.106172 0.313656 0.186 Uiso 1 1 calc R U . . .
C14 C 0.5258(9) 0.0272(3) 0.2275(4) 0.164(3) Uani 1 1 d . . . . .
H14A H 0.555675 0.054776 0.270550 0.246 Uiso 1 1 calc R U . . .
H14B H 0.615994 -0.002177 0.224185 0.246 Uiso 1 1 calc R U . . .
H14C H 0.427451 0.002856 0.232516 0.246 Uiso 1 1 calc R U . . .
C18 C 0.0089(12) 0.0250(5) 0.3051(7) 0.237(5) Uani 1 1 d . . . . .
H18A H -0.056178 0.022278 0.255543 0.356 Uiso 1 1 calc R U . . .
H18B H -0.031344 -0.006259 0.337186 0.356 Uiso 1 1 calc R U . . .
H18C H 0.123897 0.016194 0.302754 0.356 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 C4 1.231(4) . ?
N1 C4 1.349(4) . ?
N1 C2 1.457(4) . ?
N1 H1N 0.8600 . ?
O2 N3 1.224(4) . ?
N2 C4 1.379(4) . ?
N2 C5 1.397(4) . ?
N2 H2N 0.8600 . ?
N4 C11 1.519(4) . ?
N4 C15 1.521(5) . ?
N4 C19 1.521(4) . ?
N4 C23 1.533(4) . ?
N3 O3 1.226(4) . ?
N3 C9 1.476(4) . ?
C10 C9 1.380(4) . ?
C10 C5 1.393(4) . ?
C10 H10 0.9300 . ?
C5 C6 1.394(5) . ?
C9 C8 1.380(5) . ?
C2 C3 1.521(5) . ?
C2 C1 1.522(5) . ?
C2 H2A 0.9800 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9300 . ?
C8 C7 1.371(5) . ?
C8 H8 0.9300 . ?
C19 C20 1.530(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C11 C12 1.512(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1 C3 1.528(5) 3_656 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C7 H7 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C23 C24 1.515(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C15 C16 1.504(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C20 C21 1.519(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C12 C13 1.528(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C21 C22 1.509(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C25 C26 1.482(7) . ?
C25 C24 1.544(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C13 C14 1.516(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 C17 1.513(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C17 C18 1.430(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C4 N1 C2 122.9(3) . . ?
C4 N1 H1N 118.6 . . ?
C2 N1 H1N 118.6 . . ?
C4 N2 C5 128.4(3) . . ?
C4 N2 H2N 115.8 . . ?
C5 N2 H2N 115.8 . . ?
C11 N4 C15 111.5(3) . . ?
C11 N4 C19 111.1(3) . . ?
C15 N4 C19 105.8(3) . . ?
C11 N4 C23 106.0(2) . . ?
C15 N4 C23 111.3(3) . . ?
C19 N4 C23 111.3(3) . . ?
O2 N3 O3 123.9(3) . . ?
O2 N3 C9 118.2(3) . . ?
O3 N3 C9 117.9(3) . . ?
C9 C10 C5 119.1(3) . . ?
C9 C10 H10 120.5 . . ?
C5 C10 H10 120.5 . . ?
C10 C5 C6 118.6(3) . . ?
C10 C5 N2 116.1(3) . . ?
C6 C5 N2 125.4(3) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 N3 117.7(3) . . ?
C8 C9 N3 119.6(3) . . ?
O1 C4 N1 123.7(3) . . ?
O1 C4 N2 123.8(3) . . ?
N1 C4 N2 112.5(3) . . ?
N1 C2 C3 112.6(3) . . ?
N1 C2 C1 109.5(3) . . ?
C3 C2 C1 110.2(3) . . ?
N1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C8 C9 117.6(3) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
N4 C19 C20 116.2(3) . . ?
N4 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
N4 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C12 C11 N4 116.6(3) . . ?
C12 C11 H11A 108.2 . . ?
N4 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
N4 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
C2 C1 C3 110.5(3) . 3_656 ?
C2 C1 H1A 109.5 . . ?
C3 C1 H1A 109.5 3_656 . ?
C2 C1 H1B 109.5 . . ?
C3 C1 H1B 109.5 3_656 . ?
H1A C1 H1B 108.1 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C2 C3 C1 110.9(3) . 3_656 ?
C2 C3 H3A 109.5 . . ?
C1 C3 H3A 109.5 3_656 . ?
C2 C3 H3B 109.5 . . ?
C1 C3 H3B 109.5 3_656 . ?
H3A C3 H3B 108.0 . . ?
C24 C23 N4 116.2(3) . . ?
C24 C23 H23A 108.2 . . ?
N4 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
N4 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C16 C15 N4 116.1(3) . . ?
C16 C15 H15A 108.3 . . ?
N4 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
N4 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C21 C20 C19 110.5(3) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C11 C12 C13 110.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C22 C21 C20 114.3(4) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C26 C25 C24 112.0(5) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C23 C24 C25 111.1(4) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C14 C13 C12 113.2(5) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C16 C17 111.5(4) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C17 C16 113.7(7) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_L2Cl
_database_code_depnum_ccdc_archive 'CCDC 2093894'
loop_
_audit_author_name
_audit_author_address
'Megha Basak'
;IIT Guwahati
India
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H102 Cl2 F12 N8 O2'
_chemical_formula_weight         1266.39

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           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                   21.998(2)
_cell_length_b                   8.4985(5)
_cell_length_c                   19.2091(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.496(7)
_cell_angle_gamma                90
_cell_volume                     3541.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1884
_cell_measurement_theta_min      2.7920
_cell_measurement_theta_max      22.9440

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11281
_diffrn_reflns_av_unetI/netI     0.2533
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6196
_reflns_number_gt                2135
_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-2018/3 (Sheldrick, 2018)'
_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+0.5007P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6196
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_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 0.33086(6) 0.43468(13) 0.78775(6) 0.0599(4) Uani 1 1 d . . . A 4
N4 N 0.26807(18) 0.5355(4) 0.3084(2) 0.0528(11) Uani 1 1 d . . . B 4
O1 O 0.25818(17) 0.4334(4) 0.5274(2) 0.0810(12) Uani 1 1 d . . . C 4
N1 N 0.24965(19) 0.5036(5) 0.6405(2) 0.0630(12) Uani 1 1 d . . . C 4
H1N H 0.269932 0.509575 0.682687 0.076 Uiso 1 1 calc R U . C 4
N3 N 0.4569(2) 0.1280(6) 0.4989(3) 0.0795(14) Uani 1 1 d . . . C 4
C30 C 0.2506(2) 0.3965(5) 0.3513(2) 0.0548(14) Uani 1 1 d . . . B 4
H30A H 0.259643 0.300440 0.327734 0.066 Uiso 1 1 calc R U . B 4
H30B H 0.277088 0.398294 0.397011 0.066 Uiso 1 1 calc R U . B 4
C4 C 0.1897(2) 0.5588(5) 0.6301(3) 0.0490(13) Uani 1 1 d . . . C 4
N2 N 0.3358(2) 0.3820(5) 0.6176(2) 0.0778(14) Uani 1 1 d . . . C 4
H2N H 0.351189 0.400155 0.661005 0.093 Uiso 1 1 calc R U . C 4
C3 C 0.1594(2) 0.5670(5) 0.6883(3) 0.0552(14) Uani 1 1 d . . . C 4
H3 H 0.179294 0.532654 0.732173 0.066 Uiso 1 1 calc R U . C 4
C9 C 0.2801(3) 0.4399(6) 0.5900(3) 0.0611(15) Uani 1 1 d . . . C 4
C6 C 0.0983(2) 0.6635(6) 0.5587(3) 0.0571(14) Uani 1 1 d . . . C 4
C2 C 0.1010(3) 0.6246(6) 0.6816(3) 0.0621(15) Uani 1 1 d . . . C 4
C5 C 0.1574(2) 0.6085(5) 0.5647(3) 0.0571(14) Uani 1 1 d . . . C 4
H5 H 0.176439 0.603961 0.524939 0.069 Uiso 1 1 calc R U . C 4
C29 C 0.1844(2) 0.3887(6) 0.3634(3) 0.0694(16) Uani 1 1 d . . . B 4
H29A H 0.156956 0.395683 0.318487 0.083 Uiso 1 1 calc R U . B 4
H29B H 0.175927 0.477109 0.392273 0.083 Uiso 1 1 calc R U . B 4
C26 C 0.3346(2) 0.5098(6) 0.3009(3) 0.0616(15) Uani 1 1 d . . . B 4
H26A H 0.358785 0.502476 0.347765 0.074 Uiso 1 1 calc R U . B 4
H26B H 0.337643 0.409213 0.277831 0.074 Uiso 1 1 calc R U . B 4
C18 C 0.2593(2) 0.6911(5) 0.3458(3) 0.0610(15) Uani 1 1 d . . . B 4
H18A H 0.268715 0.776552 0.315807 0.073 Uiso 1 1 calc R U . B 4
H18B H 0.216214 0.700411 0.350283 0.073 Uiso 1 1 calc R U . B 4
C17 C 0.2973(2) 0.7126(5) 0.4175(3) 0.0702(16) Uani 1 1 d . . . B 4
H17A H 0.340357 0.724356 0.412912 0.084 Uiso 1 1 calc R U . B 4
H17B H 0.293600 0.619971 0.446005 0.084 Uiso 1 1 calc R U . B 4
C22 C 0.2268(2) 0.5429(6) 0.2364(3) 0.0684(16) Uani 1 1 d . . . B 4
H22A H 0.184616 0.558983 0.243690 0.082 Uiso 1 1 calc R U . B 4
H22B H 0.238549 0.634051 0.211292 0.082 Uiso 1 1 calc R U . B 4
C7 C 0.0689(2) 0.6733(6) 0.6161(3) 0.0705(16) Uani 1 1 d . . . C 4
H7 H 0.028770 0.711137 0.611752 0.085 Uiso 1 1 calc R U . C 4
C28 C 0.1728(3) 0.2361(6) 0.3999(3) 0.0826(18) Uani 1 1 d . . . B 4
H28A H 0.177625 0.148754 0.368755 0.099 Uiso 1 1 calc R U . B 4
H28B H 0.203379 0.224552 0.442087 0.099 Uiso 1 1 calc R U . B 4
C21 C 0.2284(3) 0.3990(6) 0.1896(3) 0.086(2) Uani 1 1 d . . . B 4
H21A H 0.221404 0.305044 0.215854 0.104 Uiso 1 1 calc R U . B 4
H21B H 0.268659 0.390445 0.175723 0.104 Uiso 1 1 calc R U . B 4
C10 C 0.3703(3) 0.2874(7) 0.5730(3) 0.090(2) Uani 1 1 d . . . C 4
H10A H 0.392114 0.204416 0.601583 0.108 Uiso 1 1 calc R U . C 4
H10B H 0.341227 0.237780 0.536071 0.108 Uiso 1 1 calc R U . C 4
C16 C 0.2762(3) 0.8580(6) 0.4544(3) 0.089(2) Uani 1 1 d . . . B 4
H16A H 0.283645 0.951191 0.427845 0.107 Uiso 1 1 calc R U . B 4
H16B H 0.232234 0.850653 0.454310 0.107 Uiso 1 1 calc R U . B 4
C25 C 0.3632(3) 0.6332(6) 0.2604(3) 0.0851(19) Uani 1 1 d . . . B 4
H25A H 0.359626 0.735356 0.281875 0.102 Uiso 1 1 calc R U . B 4
H25B H 0.341319 0.637414 0.212271 0.102 Uiso 1 1 calc R U . B 4
C20 C 0.1789(3) 0.4112(7) 0.1237(3) 0.102(2) Uani 1 1 d . . . B 4
H20A H 0.180701 0.515282 0.103391 0.122 Uiso 1 1 calc R U . B 4
H20B H 0.188014 0.335355 0.089070 0.122 Uiso 1 1 calc R U . B 4
C13 C 0.5130(3) 0.1286(8) 0.5434(4) 0.110(2) Uani 1 1 d . . . C 4
H13A H 0.509074 0.187680 0.585633 0.133 Uiso 1 1 calc R U . C 4
H13B H 0.543137 0.181592 0.520141 0.133 Uiso 1 1 calc R U . C 4
C11 C 0.4142(3) 0.3766(7) 0.5408(4) 0.114(2) Uani 1 1 d . . . C 4
H11A H 0.450502 0.397548 0.575598 0.137 Uiso 1 1 calc R U . C 4
H11B H 0.396105 0.476762 0.524354 0.137 Uiso 1 1 calc R U . C 4
C14 C 0.5357(3) -0.0349(9) 0.5642(3) 0.118(3) Uani 1 1 d . . . C 4
H14A H 0.574987 -0.028285 0.595570 0.141 Uiso 1 1 calc R U . C 4
H14B H 0.506610 -0.086978 0.589267 0.141 Uiso 1 1 calc R U . C 4
C12 C 0.4333(3) 0.2840(8) 0.4770(4) 0.129(3) Uani 1 1 d . . . C 4
H12A H 0.397774 0.273481 0.439968 0.154 Uiso 1 1 calc R U . C 4
H12B H 0.464673 0.342716 0.458155 0.154 Uiso 1 1 calc R U . C 4
C24 C 0.4303(3) 0.5972(8) 0.2598(4) 0.124(3) Uani 1 1 d . . . B 4
H24A H 0.450735 0.581047 0.308003 0.149 Uiso 1 1 calc R U . B 4
H24B H 0.433139 0.499780 0.234260 0.149 Uiso 1 1 calc R U . B 4
C27 C 0.1105(3) 0.2287(7) 0.4196(4) 0.124(3) Uani 1 1 d . . . B 4
H27A H 0.106112 0.311892 0.452177 0.187 Uiso 1 1 calc R U . B 4
H27B H 0.105192 0.129042 0.441277 0.187 Uiso 1 1 calc R U . B 4
H27C H 0.079983 0.240445 0.378029 0.187 Uiso 1 1 calc R U . B 4
C19 C 0.1147(3) 0.3824(8) 0.1380(4) 0.132(3) Uani 1 1 d . . . B 4
H19A H 0.113432 0.283954 0.162201 0.198 Uiso 1 1 calc R U . B 4
H19B H 0.086568 0.378910 0.094080 0.198 Uiso 1 1 calc R U . B 4
H19C H 0.103007 0.465899 0.166716 0.198 Uiso 1 1 calc R U . B 4
C15 C 0.3093(3) 0.8756(7) 0.5302(3) 0.119(3) Uani 1 1 d . . . B 4
H15A H 0.304814 0.780464 0.555761 0.179 Uiso 1 1 calc R U . B 4
H15B H 0.291691 0.961845 0.552233 0.179 Uiso 1 1 calc R U . B 4
H15C H 0.352275 0.895626 0.530220 0.179 Uiso 1 1 calc R U . B 4
C23 C 0.4638(4) 0.7238(10) 0.2269(5) 0.192(4) Uani 1 1 d . . . B 4
H23A H 0.441626 0.748068 0.180767 0.287 Uiso 1 1 calc R U . B 4
H23B H 0.504431 0.687869 0.222948 0.287 Uiso 1 1 calc R U . B 4
H23C H 0.466632 0.816440 0.255831 0.287 Uiso 1 1 calc R U . B 4
C8 C 0.0662(4) 0.7170(13) 0.4874(4) 0.090(2) Uani 1 1 d . . . C 4
F7 F 0.0304(8) 0.836(2) 0.4938(6) 0.132(7) Uani 0.60(3) 1 d . . P D 2
F9 F 0.0273(18) 0.615(3) 0.4596(14) 0.328(19) Uani 0.60(3) 1 d . . P D 2
F11 F 0.1028(4) 0.767(3) 0.4457(7) 0.128(10) Uani 0.60(3) 1 d . . P D 2
F3 F 0.0158(12) 0.603(4) 0.7331(14) 0.134(14) Uani 0.36(2) 1 d . . P C 1
F2 F 0.0693(15) 0.790(2) 0.7676(13) 0.110(9) Uani 0.36(2) 1 d . . P C 1
C1 C 0.0707(5) 0.6371(13) 0.7467(5) 0.095(2) Uani 1 1 d . . . . .
F10 F 0.0710(15) 0.626(3) 0.4372(8) 0.130(15) Uani 0.40(3) 1 d . . P D 1
F12 F 0.072(2) 0.865(2) 0.4730(10) 0.200(18) Uani 0.40(3) 1 d . . P D 1
F8 F 0.0112(12) 0.685(6) 0.4800(16) 0.24(2) Uani 0.40(3) 1 d . . P D 1
F1 F 0.0945(14) 0.555(4) 0.7986(11) 0.144(15) Uani 0.36(2) 1 d . . P C 1
F6 F 0.0171(13) 0.699(6) 0.7358(12) 0.283(16) Uani 0.64(2) 1 d . . P C 2
F5 F 0.1031(9) 0.685(5) 0.7982(10) 0.259(16) Uani 0.64(2) 1 d . . P C 2
F4 F 0.0532(17) 0.495(3) 0.7637(14) 0.280(14) Uani 0.64(2) 1 d . . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C26 1.510(5) . ?
N4 C30 1.525(5) . ?
N4 C22 1.526(5) . ?
N4 C18 1.532(5) . ?
O1 C9 1.220(6) . ?
N1 C9 1.378(6) . ?
N1 C4 1.383(5) . ?
N3 C13 1.379(6) . ?
N3 C12 1.461(7) . ?
N3 C14 1.479(7) 3_656 ?
C30 C29 1.514(6) . ?
C4 C3 1.395(6) . ?
C4 C5 1.402(6) . ?
N2 C9 1.346(6) . ?
N2 C10 1.474(6) . ?
C3 C2 1.360(6) . ?
C6 C5 1.369(6) . ?
C6 C7 1.371(6) . ?
C6 C8 1.504(8) . ?
C2 C7 1.399(6) . ?
C2 C1 1.514(8) . ?
C29 C28 1.516(6) . ?
C26 C25 1.504(6) . ?
C18 C17 1.500(6) . ?
C17 C16 1.533(6) . ?
C22 C21 1.521(6) . ?
C28 C27 1.480(7) . ?
C21 C20 1.531(7) . ?
C10 C11 1.444(7) . ?
C16 C15 1.524(7) . ?
C25 C24 1.508(7) . ?
C20 C19 1.503(7) . ?
C13 C14 1.508(8) . ?
C11 C12 1.570(8) . ?
C24 C23 1.501(8) . ?
F3 C1 1.23(2) . ?
F2 C1 1.36(2) . ?
C1 F5 1.192(14) . ?
C1 F1 1.257(16) . ?
C1 F6 1.276(19) . ?
C1 F4 1.33(2) . ?
F10 F8 1.74(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 N4 C30 105.9(3) . . ?
C26 N4 C22 111.2(4) . . ?
C30 N4 C22 110.9(4) . . ?
C26 N4 C18 111.6(4) . . ?
C30 N4 C18 110.6(4) . . ?
C22 N4 C18 106.7(3) . . ?
C9 N1 C4 126.5(5) . . ?
C13 N3 C12 114.5(6) . . ?
C13 N3 C14 107.6(5) . 3_656 ?
C12 N3 C14 109.4(5) . 3_656 ?
C29 C30 N4 116.8(4) . . ?
N1 C4 C3 118.1(5) . . ?
N1 C4 C5 124.1(5) . . ?
C3 C4 C5 117.7(5) . . ?
C9 N2 C10 119.5(5) . . ?
C2 C3 C4 120.7(5) . . ?
O1 C9 N2 124.0(5) . . ?
O1 C9 N1 123.5(5) . . ?
N2 C9 N1 112.5(5) . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 C8 118.5(6) . . ?
C7 C6 C8 120.1(6) . . ?
C3 C2 C7 121.4(5) . . ?
C3 C2 C1 118.9(6) . . ?
C7 C2 C1 119.7(6) . . ?
C6 C5 C4 120.8(5) . . ?
C30 C29 C28 110.4(4) . . ?
C25 C26 N4 116.3(4) . . ?
C17 C18 N4 116.2(4) . . ?
C18 C17 C16 110.9(4) . . ?
C21 C22 N4 115.7(4) . . ?
C6 C7 C2 118.0(5) . . ?
C27 C28 C29 112.9(5) . . ?
C22 C21 C20 110.6(5) . . ?
C11 C10 N2 114.0(5) . . ?
C15 C16 C17 112.8(5) . . ?
C26 C25 C24 110.9(5) . . ?
C19 C20 C21 113.5(6) . . ?
N3 C13 C14 112.6(6) . . ?
C10 C11 C12 110.8(6) . . ?
N3 C14 C13 110.7(5) 3_656 . ?
N3 C12 C11 111.0(6) . . ?
C23 C24 C25 114.0(6) . . ?
F3 C1 F1 108(2) . . ?
F5 C1 F6 113.7(19) . . ?
F5 C1 F4 105.5(18) . . ?
F6 C1 F4 96.7(19) . . ?
F3 C1 F2 102(2) . . ?
F1 C1 F2 108.7(18) . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
# start Validation Reply Form
_vrf_PLAT026_L2Cl                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        34% Check 
RESPONSE:poor diffraction of the crystals
;
_vrf_PLAT213_L2Cl                
;
PROBLEM: Atom F1              has ADP max/min Ratio .....        4.2 prolat
RESPONSE:disorder or substantial thermal mobility of some parts of the structure (as indicated by large thermal parameters) that were modeled
;
_vrf_PLAT234_L2Cl                
;
PROBLEM: Large Hirshfeld Difference F4       --C1       .       0.26 Ang.  
RESPONSE:disorder or substantial thermal mobility of some parts of the structure (as indicated by large thermal parameters) that were modeled
;
_vrf_PLAT315_L2Cl                
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C8 Check 
RESPONSE:disorder or substantial thermal mobility of some parts of the structure (as indicated by large thermal parameters) that were modeled
;
_vrf_PLAT919_L2Cl                
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE:low crystal quality and high level of disorder in the crystal structure
;
# end Validation Reply Form
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 2093893'
loop_
_audit_author_name
_audit_author_address
'Megha Basak'
;IIT Guwahati
India
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 F12 N6 O2'
_chemical_formula_weight         710.58

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'

_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                   12.8556(12)
_cell_length_b                   13.8433(13)
_cell_length_c                   8.8264(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.395(9)
_cell_angle_gamma                90
_cell_volume                     1549.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    938
_cell_measurement_theta_min      2.7210
_cell_measurement_theta_max      22.1320

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.147
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6440
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.763
_diffrn_reflns_theta_max         28.727
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3552
_reflns_number_gt                1337
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0943P)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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3552
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1976
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2657
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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
O1 O 0.2596(2) 0.3101(2) 0.1448(3) 0.0480(8) Uani 1 1 d . . . . .
F6 F 0.6024(2) 0.5224(2) 0.0953(4) 0.0803(10) Uani 1 1 d . . . . .
F5 F 0.4715(3) 0.5891(2) 0.1759(4) 0.0857(11) Uani 1 1 d . . . . .
F4 F 0.6285(2) 0.6040(2) 0.3015(4) 0.0838(11) Uani 1 1 d . . . . .
N2 N 0.1683(3) 0.2371(3) 0.3136(4) 0.0501(10) Uani 1 1 d . . . . .
H2N H 0.168381 0.223991 0.408865 0.060 Uiso 1 1 calc R U . . .
N1 N 0.3360(3) 0.2874(3) 0.3947(4) 0.0501(10) Uani 1 1 d . . . . .
H1N H 0.326024 0.263470 0.481038 0.060 Uiso 1 1 calc R U . . .
N3 N 0.0576(3) 0.0401(3) 0.3886(5) 0.0518(11) Uani 1 1 d . . . . .
F2 F 0.8035(3) 0.3065(3) 0.5422(5) 0.1198(15) Uani 1 1 d . . . . .
C7 C 0.2540(3) 0.2797(3) 0.2743(5) 0.0403(10) Uani 1 1 d . . . . .
F3 F 0.7077(3) 0.1979(3) 0.6127(6) 0.1293(17) Uani 1 1 d . . . . .
C1 C 0.4349(3) 0.3306(3) 0.3911(5) 0.0434(11) Uani 1 1 d . . . . .
C6 C 0.4465(3) 0.4118(3) 0.3029(5) 0.0462(11) Uani 1 1 d . . . . .
H6 H 0.388666 0.437881 0.238951 0.055 Uiso 1 1 calc R U . . .
F1 F 0.7282(3) 0.3288(4) 0.7313(5) 0.1429(18) Uani 1 1 d . . . . .
C8 C 0.0757(3) 0.2119(3) 0.2033(5) 0.0507(12) Uani 1 1 d . . . . .
H8A H 0.067310 0.258740 0.120420 0.061 Uiso 1 1 calc R U . . .
H8B H 0.013992 0.215992 0.253165 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5459(3) 0.4536(3) 0.3114(5) 0.0481(11) Uani 1 1 d . . . . .
C3 C 0.6215(4) 0.3339(4) 0.4898(6) 0.0547(12) Uani 1 1 d . . . . .
C11 C -0.0528(3) 0.0106(3) 0.3481(6) 0.0576(13) Uani 1 1 d . . . . .
H11B H -0.056311 -0.055934 0.313237 0.069 Uiso 1 1 calc R U . . .
H11A H -0.087623 0.050665 0.264780 0.069 Uiso 1 1 calc R U . . .
C2 C 0.5226(4) 0.2914(3) 0.4843(5) 0.0518(12) Uani 1 1 d . . . . .
H2 H 0.515278 0.236793 0.543004 0.062 Uiso 1 1 calc R U . . .
C10 C 0.1136(4) 0.0342(4) 0.2567(6) 0.0623(14) Uani 1 1 d . . . . .
H10B H 0.100950 -0.028896 0.209378 0.075 Uiso 1 1 calc R U . . .
H10A H 0.188754 0.039748 0.293314 0.075 Uiso 1 1 calc R U . . .
C12 C -0.1086(3) 0.0202(4) 0.4842(6) 0.0604(14) Uani 1 1 d . . . . .
H12A H -0.107448 0.087203 0.516723 0.072 Uiso 1 1 calc R U . . .
H12B H -0.181664 0.000737 0.455527 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5625(4) 0.5414(4) 0.2225(6) 0.0632(14) Uani 1 1 d . . . . .
C4 C 0.6334(4) 0.4147(4) 0.4051(6) 0.0566(13) Uani 1 1 d . . . . .
H4 H 0.699339 0.443397 0.410111 0.068 Uiso 1 1 calc R U . . .
C9 C 0.0813(4) 0.1112(3) 0.1359(6) 0.0627(14) Uani 1 1 d . . . . .
H9A H 0.012714 0.094657 0.078311 0.075 Uiso 1 1 calc R U . . .
H9B H 0.131365 0.111662 0.064833 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7141(5) 0.2928(5) 0.5920(8) 0.0781(17) 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 C7 1.231(5) . ?
F6 C14 1.334(5) . ?
F5 C14 1.347(6) . ?
F4 C14 1.327(5) . ?
N2 C7 1.345(5) . ?
N2 C8 1.452(5) . ?
N1 C7 1.373(5) . ?
N1 C1 1.409(5) . ?
N3 C11 1.464(5) . ?
N3 C12 1.465(5) 3_556 ?
N3 C10 1.468(6) . ?
F2 C13 1.309(6) . ?
F3 C13 1.330(7) . ?
C1 C6 1.389(6) . ?
C1 C2 1.393(6) . ?
C6 C5 1.394(6) . ?
F1 C13 1.311(7) . ?
C8 C9 1.523(6) . ?
C5 C4 1.391(6) . ?
C5 C14 1.481(7) . ?
C3 C4 1.369(7) . ?
C3 C2 1.394(6) . ?
C3 C13 1.485(7) . ?
C11 C12 1.502(7) . ?
C10 C9 1.517(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N2 C8 123.3(4) . . ?
C7 N1 C1 126.6(4) . . ?
C11 N3 C12 108.9(3) . 3_556 ?
C11 N3 C10 111.9(4) . . ?
C12 N3 C10 111.1(4) 3_556 . ?
O1 C7 N2 124.3(4) . . ?
O1 C7 N1 122.6(4) . . ?
N2 C7 N1 113.1(4) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 N1 122.4(4) . . ?
C2 C1 N1 117.9(4) . . ?
C1 C6 C5 119.2(4) . . ?
N2 C8 C9 113.3(4) . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 C14 117.4(4) . . ?
C6 C5 C14 121.5(4) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 C13 119.6(5) . . ?
C2 C3 C13 119.7(5) . . ?
N3 C11 C12 110.5(4) . . ?
C1 C2 C3 120.1(4) . . ?
N3 C10 C9 113.8(4) . . ?
N3 C12 C11 110.5(4) 3_556 . ?
F4 C14 F6 105.7(4) . . ?
F4 C14 F5 106.8(4) . . ?
F6 C14 F5 105.9(5) . . ?
F4 C14 C5 113.1(4) . . ?
F6 C14 C5 113.1(4) . . ?
F5 C14 C5 111.7(4) . . ?
C3 C4 C5 119.3(4) . . ?
C10 C9 C8 113.2(4) . . ?
F2 C13 F1 105.5(5) . . ?
F2 C13 F3 105.4(5) . . ?
F1 C13 F3 104.4(6) . . ?
F2 C13 C3 113.7(5) . . ?
F1 C13 C3 113.5(6) . . ?
F3 C13 C3 113.5(5) . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.059

# start Validation Reply Form
_vrf_PLAT026_L2                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: The above alert come from very weak diffraction of the crystals 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_L2Br
_database_code_depnum_ccdc_archive 'CCDC 2093895'
loop_
_audit_author_name
_audit_author_address
'Megha Basak'
;IIT Guwahati
India
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H102 Br2 F12 N8 O2'
_chemical_formula_weight         1355.31

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   21.980(2)
_cell_length_b                   8.6346(10)
_cell_length_c                   19.3930(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.074(3)
_cell_angle_gamma                90
_cell_volume                     3634.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4754
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      21.71

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.188
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51653
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_av_R_equivalents  0.20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_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             6397
_reflns_number_gt                2908
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0923P)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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6397
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.003
_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
Br1 Br 0.33378(3) 0.43390(6) 0.78461(3) 0.0813(3) Uani 1 1 d . . . A 4
O1 O 0.2549(2) 0.4378(5) 0.5216(2) 0.0929(14) Uani 1 1 d . . . B 4
N4 N 0.2677(2) 0.5388(4) 0.3058(2) 0.0648(13) Uani 1 1 d . . . C 4
N1 N 0.2467(2) 0.5033(6) 0.6333(2) 0.0740(13) Uani 1 1 d . . . B 4
H1 H 0.267544 0.507870 0.674646 0.089 Uiso 1 1 calc R U . B 4
N3 N 0.4584(3) 0.1275(7) 0.4970(3) 0.0930(16) Uani 1 1 d . . . D 4
C5 C 0.1587(3) 0.5704(6) 0.6831(3) 0.0652(15) Uani 1 1 d . . . B 4
H5 H 0.179645 0.538032 0.726112 0.078 Uiso 1 1 calc R U . B 4
C6 C 0.1870(3) 0.5594(6) 0.6252(3) 0.0600(14) Uani 1 1 d . . . B 4
C2 C 0.0965(3) 0.6667(7) 0.5570(3) 0.0721(17) Uani 1 1 d . . . B 4
N2 N 0.3311(3) 0.3792(6) 0.6082(3) 0.0962(17) Uani 1 1 d . . . B 4
H2 H 0.346343 0.393772 0.651304 0.115 Uiso 1 1 calc R U . B 4
C31 C 0.2584(3) 0.6915(6) 0.3420(3) 0.0691(16) Uani 1 1 d . . . C 4
H31A H 0.268018 0.775514 0.312309 0.083 Uiso 1 1 calc R U . C 4
H31B H 0.215222 0.700695 0.346511 0.083 Uiso 1 1 calc R U . C 4
C7 C 0.1555(3) 0.6091(6) 0.5615(3) 0.0673(16) Uani 1 1 d . . . B 4
H7 H 0.174132 0.603609 0.521786 0.081 Uiso 1 1 calc R U . B 4
C3 C 0.0689(3) 0.6769(7) 0.6147(4) 0.0806(18) Uani 1 1 d . . . B 4
H3 H 0.029140 0.716236 0.611289 0.097 Uiso 1 1 calc R U . B 4
C4 C 0.1001(3) 0.6285(7) 0.6789(3) 0.0740(17) Uani 1 1 d . . . B 4
C9 C 0.2763(3) 0.4411(6) 0.5825(3) 0.0714(16) Uani 1 1 d . . . B 4
C27 C 0.2487(3) 0.4019(6) 0.3475(3) 0.0690(16) Uani 1 1 d . . . C 4
H27A H 0.257251 0.307531 0.323651 0.083 Uiso 1 1 calc R U . C 4
H27B H 0.274956 0.401494 0.392695 0.083 Uiso 1 1 calc R U . C 4
C30 C 0.2961(3) 0.7118(7) 0.4128(3) 0.0807(18) Uani 1 1 d . . . C 4
H30A H 0.339107 0.724033 0.407993 0.097 Uiso 1 1 calc R U . C 4
H30B H 0.292470 0.619879 0.440594 0.097 Uiso 1 1 calc R U . C 4
C23 C 0.3337(3) 0.5121(7) 0.2992(3) 0.0740(17) Uani 1 1 d . . . C 4
H23A H 0.336866 0.411938 0.277377 0.089 Uiso 1 1 calc R U . C 4
H23B H 0.357371 0.506760 0.345749 0.089 Uiso 1 1 calc R U . C 4
C19 C 0.2275(3) 0.5476(6) 0.2347(3) 0.0826(19) Uani 1 1 d . . . C 4
H19A H 0.240049 0.637195 0.210320 0.099 Uiso 1 1 calc R U . C 4
H19B H 0.185267 0.564705 0.241729 0.099 Uiso 1 1 calc R U . C 4
C26 C 0.1833(3) 0.3953(7) 0.3597(3) 0.0875(19) Uani 1 1 d . . . C 4
H26A H 0.155812 0.405302 0.315632 0.105 Uiso 1 1 calc R U . C 4
H26B H 0.175200 0.480233 0.389709 0.105 Uiso 1 1 calc R U . C 4
F7 F 0.0131(9) 0.632(5) 0.7320(11) 0.118(11) Uani 0.43(5) 1 d . . P B 1
C1 C 0.0638(6) 0.7198(16) 0.4863(5) 0.106(3) Uani 1 1 d . . . . .
F9 F 0.087(3) 0.530(8) 0.787(2) 0.23(3) Uani 0.43(5) 1 d . . P B 1
C25 C 0.1717(4) 0.2399(8) 0.3943(4) 0.108(2) Uani 1 1 d . . . . .
H25A H 0.176825 0.156204 0.362405 0.129 Uiso 1 1 calc R U . C 4
H25B H 0.202078 0.226422 0.435908 0.129 Uiso 1 1 calc R U . C 4
F6 F 0.0240(15) 0.814(5) 0.4925(9) 0.215(17) Uani 0.62(5) 1 d . . P B 2
C29 C 0.2750(4) 0.8527(7) 0.4499(4) 0.104(2) Uani 1 1 d . . . . .
H29A H 0.282358 0.945182 0.424094 0.125 Uiso 1 1 calc R U . C 4
H29B H 0.230982 0.845017 0.450065 0.125 Uiso 1 1 calc R U . C 4
C10 C 0.3658(3) 0.2862(8) 0.5634(4) 0.098(2) Uani 1 1 d . . . . .
H10A H 0.385602 0.200504 0.590508 0.117 Uiso 1 1 calc R U . B 4
H10B H 0.337173 0.243308 0.525015 0.117 Uiso 1 1 calc R U . B 4
F3 F 0.0980(9) 0.803(4) 0.4540(13) 0.184(13) Uani 0.62(5) 1 d . . P B 2
C22 C 0.3632(4) 0.6314(8) 0.2581(4) 0.109(3) Uani 1 1 d . . . . .
H22A H 0.358386 0.733491 0.277384 0.131 Uiso 1 1 calc R U . C 4
H22B H 0.342745 0.631200 0.209945 0.131 Uiso 1 1 calc R U . C 4
C18 C 0.2288(4) 0.4060(7) 0.1877(3) 0.099(2) Uani 1 1 d . . . . .
H18A H 0.269312 0.396062 0.174446 0.119 Uiso 1 1 calc R U . C 4
H18B H 0.220743 0.313466 0.213178 0.119 Uiso 1 1 calc R U . C 4
C14 C 0.5107(4) 0.1235(11) 0.5456(4) 0.128(3) Uani 1 1 d . . . . .
H14A H 0.503627 0.178287 0.587279 0.154 Uiso 1 1 calc R U . D 4
H14B H 0.543881 0.175443 0.527212 0.154 Uiso 1 1 calc R U . D 4
C13 C 0.4709(4) 0.0402(12) 0.4360(4) 0.137(4) Uani 1 1 d . . . . .
H13A H 0.503638 0.090842 0.416328 0.164 Uiso 1 1 calc R U . D 4
H13B H 0.434291 0.040105 0.400689 0.164 Uiso 1 1 calc R U . D 4
F4 F 0.0434(18) 0.6074(19) 0.4465(12) 0.176(15) Uani 0.62(5) 1 d . . P B 2
C11 C 0.4123(5) 0.3753(9) 0.5354(5) 0.144(3) Uani 1 1 d . . . . .
H11A H 0.445987 0.399304 0.572537 0.173 Uiso 1 1 calc R U . . .
H11B H 0.394615 0.472182 0.516429 0.173 Uiso 1 1 calc R U . . .
C12 C 0.4374(5) 0.2811(11) 0.4765(5) 0.171(5) Uani 1 1 d . . . . .
H12A H 0.405015 0.273383 0.436400 0.205 Uiso 1 1 calc R U . D 4
H12B H 0.471258 0.338178 0.462004 0.205 Uiso 1 1 calc R U . D 4
C21 C 0.4313(4) 0.5961(10) 0.2607(6) 0.150(4) Uani 1 1 d . . . . .
H21A H 0.450012 0.581905 0.309020 0.180 Uiso 1 1 calc R U . . .
H21B H 0.435383 0.499320 0.236400 0.180 Uiso 1 1 calc R U . . .
C24 C 0.1101(4) 0.2305(11) 0.4134(5) 0.156(4) Uani 1 1 d . . . . .
H24A H 0.102050 0.322558 0.438225 0.235 Uiso 1 1 calc R U . . .
H24B H 0.107787 0.141742 0.442709 0.235 Uiso 1 1 calc R U . . .
H24C H 0.080146 0.221000 0.371948 0.235 Uiso 1 1 calc R U . . .
C17 C 0.1805(5) 0.4207(10) 0.1223(4) 0.129(3) Uani 1 1 d . . . . .
H17A H 0.181217 0.525560 0.104472 0.155 Uiso 1 1 calc R U . . .
H17B H 0.191090 0.351077 0.086786 0.155 Uiso 1 1 calc R U . . .
C28 C 0.3077(4) 0.8687(10) 0.5247(4) 0.138(3) Uani 1 1 d . . . . .
H28A H 0.299522 0.779005 0.551020 0.207 Uiso 1 1 calc R U . . .
H28B H 0.292959 0.959536 0.545407 0.207 Uiso 1 1 calc R U . . .
H28C H 0.351259 0.877805 0.524962 0.207 Uiso 1 1 calc R U . . .
C16 C 0.1175(6) 0.3844(12) 0.1356(5) 0.173(4) Uani 1 1 d . . . . .
H16A H 0.118622 0.293161 0.164090 0.260 Uiso 1 1 calc R U . . .
H16B H 0.091034 0.366652 0.091998 0.260 Uiso 1 1 calc R U . . .
H16C H 0.101958 0.469775 0.159350 0.260 Uiso 1 1 calc R U . . .
C20 C 0.4649(6) 0.7156(16) 0.2299(8) 0.251(7) Uani 1 1 d . . . . .
H20A H 0.444969 0.736173 0.183170 0.377 Uiso 1 1 calc R U . . .
H20B H 0.506345 0.681203 0.229024 0.377 Uiso 1 1 calc R U . . .
H20C H 0.465762 0.808437 0.257298 0.377 Uiso 1 1 calc R U . . .
C8 C 0.0705(7) 0.6390(18) 0.7432(6) 0.111(3) Uani 1 1 d . . . . .
F1 F 0.0033(12) 0.675(5) 0.4756(15) 0.141(16) Uani 0.38(5) 1 d . . P B 1
F2 F 0.0877(18) 0.675(6) 0.4365(10) 0.140(18) Uani 0.38(5) 1 d . . P B 1
F5 F 0.050(4) 0.868(3) 0.485(2) 0.27(4) Uani 0.38(5) 1 d . . P B 1
F10 F 0.083(2) 0.784(4) 0.7758(17) 0.137(15) Uani 0.43(5) 1 d . . P B 1
F100 F 0.033(2) 0.531(5) 0.7470(18) 0.24(2) Uani 0.57(5) 1 d . . P B 2
F101 F 0.037(3) 0.759(5) 0.7415(15) 0.21(2) Uani 0.57(5) 1 d . . P B 2
F102 F 0.1075(10) 0.639(5) 0.7990(10) 0.153(14) Uani 0.57(5) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.202(7) . ?
N4 C23 1.495(7) . ?
N4 C19 1.517(7) . ?
N4 C31 1.522(6) . ?
N4 C27 1.528(6) . ?
N1 C9 1.371(7) . ?
N1 C6 1.385(7) . ?
N1 H1 0.8600 . ?
N3 C14 1.368(9) . ?
N3 C12 1.440(9) . ?
N3 C13 1.465(9) . ?
C5 C6 1.370(7) . ?
C5 C4 1.374(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(7) . ?
C2 C3 1.358(8) . ?
C2 C7 1.379(8) . ?
C2 C1 1.515(9) . ?
N2 C9 1.339(7) . ?
N2 C10 1.479(7) . ?
N2 H2 0.8600 . ?
C31 C30 1.497(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C7 H7 0.9300 . ?
C3 C4 1.386(8) . ?
C3 H3 0.9300 . ?
C4 C8 1.498(10) . ?
C27 C26 1.494(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C30 C29 1.523(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C23 C22 1.509(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C19 C18 1.528(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C26 C25 1.539(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
F7 C8 1.25(2) . ?
C1 F6 1.22(2) . ?
C1 F2 1.23(2) . ?
C1 F4 1.277(18) . ?
C1 F3 1.273(16) . ?
C1 F5 1.32(3) . ?
C1 F1 1.37(2) . ?
F9 C8 1.28(3) . ?
C25 C24 1.459(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C29 C28 1.520(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C10 C11 1.451(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C22 C21 1.522(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C18 C17 1.525(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C14 C13 1.498(11) 3_656 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 C12 1.572(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C21 C20 1.451(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C17 C16 1.483(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 F100 1.26(3) . ?
C8 F102 1.25(2) . ?
C8 F101 1.266(19) . ?
C8 F10 1.41(3) . ?

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
C23 N4 C19 111.3(4) . . ?
C23 N4 C31 112.1(4) . . ?
C19 N4 C31 106.0(4) . . ?
C23 N4 C27 106.0(4) . . ?
C19 N4 C27 110.6(4) . . ?
C31 N4 C27 111.0(4) . . ?
C9 N1 C6 127.2(5) . . ?
C9 N1 H1 116.4 . . ?
C6 N1 H1 116.4 . . ?
C14 N3 C12 114.3(8) . . ?
C14 N3 C13 107.5(6) . . ?
C12 N3 C13 110.1(7) . . ?
C6 C5 C4 121.3(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.7(6) . . ?
C5 C6 N1 118.4(5) . . ?
C7 C6 N1 122.8(5) . . ?
C3 C2 C7 120.5(6) . . ?
C3 C2 C1 121.2(7) . . ?
C7 C2 C1 118.3(7) . . ?
C9 N2 C10 121.1(6) . . ?
C9 N2 H2 119.5 . . ?
C10 N2 H2 119.5 . . ?
C30 C31 N4 115.4(4) . . ?
C30 C31 H31A 108.4 . . ?
N4 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
N4 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 C8 119.9(8) . . ?
C3 C4 C8 120.7(8) . . ?
O1 C9 N2 123.0(6) . . ?
O1 C9 N1 124.0(6) . . ?
N2 C9 N1 113.0(6) . . ?
C26 C27 N4 117.6(5) . . ?
C26 C27 H27A 107.9 . . ?
N4 C27 H27A 107.9 . . ?
C26 C27 H27B 107.9 . . ?
N4 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C31 C30 C29 111.2(5) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N4 C23 C22 116.3(5) . . ?
N4 C23 H23A 108.2 . . ?
C22 C23 H23A 108.2 . . ?
N4 C23 H23B 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
N4 C19 C18 116.1(4) . . ?
N4 C19 H19A 108.3 . . ?
C18 C19 H19A 108.3 . . ?
N4 C19 H19B 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C27 C26 C25 109.4(6) . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
F6 C1 F4 112(2) . . ?
F6 C1 F3 99(2) . . ?
F4 C1 F3 107.9(18) . . ?
F2 C1 F5 115(3) . . ?
F2 C1 F1 108(2) . . ?
F5 C1 F1 93(3) . . ?
C24 C25 C26 112.6(7) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C28 C29 C30 113.0(7) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C11 C10 N2 113.0(6) . . ?
C11 C10 H10A 109.0 . . ?
N2 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N2 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C23 C22 C21 110.4(6) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C17 C18 C19 110.7(6) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N3 C14 C13 110.7(7) . 3_656 ?
N3 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 3_656 . ?
N3 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 3_656 . ?
H14A C14 H14B 108.1 . . ?
N3 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 3_656 . ?
N3 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 3_656 . ?
H13A C13 H13B 107.9 . . ?
C10 C11 C12 110.3(7) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C11 114.2(7) . . ?
N3 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
N3 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C20 C21 C22 114.0(9) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C17 C18 112.6(8) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F100 C8 F102 107(2) . . ?
F100 C8 F101 103(2) . . ?
F102 C8 F101 108(2) . . ?
F7 C8 F9 105(3) . . ?
F7 C8 F10 103.6(19) . . ?
F9 C8 F10 110(3) . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.058
# start Validation Reply Form
_vrf_RINTA01_L2Br                
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE:Crystals diffracted extremely weakly. Multiple attempts were made to grow better diffracting crystals.
;
_vrf_PLAT213_L2Br                
;
PROBLEM: Atom F5              has ADP max/min Ratio .....        4.3 prolat
RESPONSE:These alerts are generated by disorder or substantial thermal mobility of some parts of the structure (as indicated by large thermal parameters) that was modeled.
;
_vrf_PLAT241_L2Br                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C12 Check 
RESPONSE:These alerts are generated by disorder or substantial thermal mobility of some parts of the structure (as indicated by large thermal parameters) that was modeled.
;
_vrf_PLAT242_L2Br                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N3 Check 
RESPONSE:These alerts are generated by disorder or substantial thermal mobility of some parts of the structure (as indicated by large thermal parameters) that was modeled.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_L1Br
_database_code_depnum_ccdc_archive 'CCDC 2093892'
loop_
_audit_author_name
_audit_author_address
'Megha Basak'
;IIT Guwahati
India
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H94 Br2 N8 O6'
_chemical_formula_weight         1087.17

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'

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

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

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

_cell_length_a                   8.2545(15)
_cell_length_b                   20.430(4)
_cell_length_c                   18.277(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.194(6)
_cell_angle_gamma                90
_cell_volume                     3033.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.34

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.385
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61705
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7547
_reflns_number_gt                4525
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²+0.2988P] 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         7547
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.29885(4) 0.28249(2) 0.31972(2) 0.06711(16) Uani 1 1 d . . . . .
O3 O 0.4481(3) 0.32469(10) 0.60233(11) 0.0735(7) Uani 1 1 d . . . . .
O1 O 0.1124(4) 0.05079(11) 0.39904(14) 0.0946(9) Uani 1 1 d . . . . .
N3 N 0.1601(4) 0.03900(12) 0.46456(16) 0.0708(7) Uani 1 1 d . . . . .
O2 O 0.1720(4) -0.01644(11) 0.49037(15) 0.0984(9) Uani 1 1 d . . . . .
N2 N 0.3377(4) 0.26177(11) 0.50152(13) 0.0641(7) Uani 1 1 d . . . . .
H2A H 0.319370 0.262067 0.453710 0.077 Uiso 1 1 calc R U . . .
N1 N 0.4257(4) 0.36449(11) 0.48555(13) 0.0637(7) Uani 1 1 d . . . . .
H1 H 0.395072 0.356119 0.439043 0.076 Uiso 1 1 calc R U . . .
N4 N 0.7881(3) 0.29550(13) 0.78374(14) 0.0610(6) Uani 1 1 d . . . . .
C1 C 0.2044(4) 0.09401(12) 0.51585(15) 0.0541(7) Uani 1 1 d . . . . .
C6 C 0.2473(4) 0.15227(12) 0.48695(15) 0.0523(7) Uani 1 1 d . . . . .
H6 H 0.245715 0.156652 0.436172 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2931(4) 0.20439(12) 0.53466(15) 0.0514(7) Uani 1 1 d . . . . .
C8 C 0.4953(4) 0.42843(12) 0.50681(17) 0.0559(7) Uani 1 1 d . . . . .
H8 H 0.595269 0.422227 0.544011 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2028(5) 0.08473(14) 0.59024(17) 0.0671(9) Uani 1 1 d . . . . .
H2B H 0.175199 0.044553 0.608573 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2900(4) 0.19682(14) 0.60986(15) 0.0576(7) Uani 1 1 d . . . . .
H4 H 0.318972 0.231647 0.642306 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4070(4) 0.31776(13) 0.53521(16) 0.0569(7) Uani 1 1 d . . . . .
C9 C 0.3800(5) 0.47130(14) 0.5398(2) 0.0694(9) Uani 1 1 d . . . . .
H9A H 0.353051 0.450471 0.583779 0.083 Uiso 1 1 calc R U . . .
H9B H 0.278719 0.476793 0.504222 0.083 Uiso 1 1 calc R U . . .
C3 C 0.2442(4) 0.13802(14) 0.63654(16) 0.0649(8) Uani 1 1 d . . . . .
H3 H 0.240983 0.133942 0.686946 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4571(5) 0.53876(14) 0.5607(2) 0.0726(9) Uani 1 1 d . . . . .
H10A H 0.378926 0.566062 0.580486 0.087 Uiso 1 1 calc R U . . .
H10B H 0.553935 0.533650 0.598928 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6391(4) 0.33649(16) 0.79165(18) 0.0659(8) Uani 1 1 d . . . . .
H14A H 0.591130 0.353096 0.742894 0.079 Uiso 1 1 calc R U . . .
H14B H 0.558168 0.308017 0.807773 0.079 Uiso 1 1 calc R U . . .
C22 C 0.8709(4) 0.26764(18) 0.85852(18) 0.0692(9) Uani 1 1 d . . . . .
H22A H 0.963925 0.241253 0.850522 0.083 Uiso 1 1 calc R U . . .
H22B H 0.914029 0.303834 0.890483 0.083 Uiso 1 1 calc R U . . .
C26 C 0.7237(4) 0.24126(17) 0.72982(19) 0.0688(9) Uani 1 1 d . . . . .
H26A H 0.677146 0.261031 0.682508 0.083 Uiso 1 1 calc R U . . .
H26B H 0.634850 0.219234 0.748261 0.083 Uiso 1 1 calc R U . . .
C18 C 0.9204(4) 0.33585(18) 0.75641(18) 0.0712(9) Uani 1 1 d . . . . .
H18A H 0.957576 0.369587 0.792870 0.085 Uiso 1 1 calc R U . . .
H18B H 1.013579 0.307643 0.753574 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6688(5) 0.39374(19) 0.8447(2) 0.0844(10) Uani 1 1 d . . . . .
H13A H 0.756231 0.420915 0.832054 0.101 Uiso 1 1 calc R U . . .
H13B H 0.703550 0.377738 0.894956 0.101 Uiso 1 1 calc R U . . .
C21 C 0.7625(5) 0.2260(2) 0.8996(2) 0.0817(11) Uani 1 1 d . . . . .
H21A H 0.681354 0.253601 0.916881 0.098 Uiso 1 1 calc R U . . .
H21B H 0.704487 0.193609 0.865950 0.098 Uiso 1 1 calc R U . . .
C25 C 0.8485(6) 0.1899(2) 0.7161(3) 0.1033(14) Uani 1 1 d . . . . .
H25A H 0.892155 0.168000 0.762509 0.124 Uiso 1 1 calc R U . . .
H25B H 0.939340 0.211201 0.698439 0.124 Uiso 1 1 calc R U . . .
C24 C 0.7693(7) 0.1385(2) 0.6580(3) 0.1067(14) Uani 1 1 d . . . . .
H24A H 0.840015 0.100342 0.660573 0.128 Uiso 1 1 calc R U . . .
H24B H 0.664125 0.124743 0.669399 0.128 Uiso 1 1 calc R U . . .
C20 C 0.8670(5) 0.1919(2) 0.9654(2) 0.0980(13) Uani 1 1 d . . . . .
H20A H 0.941837 0.223611 0.992772 0.118 Uiso 1 1 calc R U . . .
H20B H 0.795754 0.175989 0.998339 0.118 Uiso 1 1 calc R U . . .
C17 C 0.8666(6) 0.3683(3) 0.6812(2) 0.1090(15) Uani 1 1 d . . . . .
H17A H 0.844092 0.335010 0.642872 0.131 Uiso 1 1 calc R U . . .
H17B H 0.766240 0.392904 0.681376 0.131 Uiso 1 1 calc R U . . .
C12 C 0.5139(7) 0.4342(2) 0.8408(3) 0.1143(16) Uani 1 1 d . . . . .
H12A H 0.422113 0.405245 0.843612 0.137 Uiso 1 1 calc R U . . .
H12B H 0.526695 0.463228 0.883451 0.137 Uiso 1 1 calc R U . . .
C19 C 0.9659(7) 0.1353(3) 0.9434(4) 0.143(2) Uani 1 1 d . . . . .
H19A H 0.893088 0.104167 0.915274 0.215 Uiso 1 1 calc R U . . .
H19B H 1.025003 0.114634 0.987317 0.215 Uiso 1 1 calc R U . . .
H19C H 1.042567 0.151160 0.913691 0.215 Uiso 1 1 calc R U . . .
C16 C 1.0004(9) 0.4139(4) 0.6641(3) 0.150(2) Uani 1 1 d . . . . .
H16A H 1.106534 0.395343 0.685240 0.180 Uiso 1 1 calc R U . . .
H16B H 0.993964 0.415522 0.610589 0.180 Uiso 1 1 calc R U . . .
C23 C 0.7448(8) 0.1662(3) 0.5819(3) 0.135(2) Uani 1 1 d . . . . .
H23A H 0.670930 0.202807 0.578776 0.203 Uiso 1 1 calc R U . . .
H23B H 0.698971 0.133355 0.546739 0.203 Uiso 1 1 calc R U . . .
H23C H 0.848757 0.180478 0.570945 0.203 Uiso 1 1 calc R U . . .
C11 C 0.4747(10) 0.4743(3) 0.7711(4) 0.181(3) Uani 1 1 d . . . . .
H11A H 0.560875 0.505635 0.769961 0.271 Uiso 1 1 calc R U . . .
H11B H 0.372317 0.496877 0.770258 0.271 Uiso 1 1 calc R U . . .
H11C H 0.465706 0.446099 0.728607 0.271 Uiso 1 1 calc R U . . .
C15 C 0.9942(13) 0.4775(5) 0.6901(8) 0.270(6) Uani 1 1 d . . . . .
H15A H 0.894264 0.483627 0.709326 0.405 Uiso 1 1 calc R U . . .
H15B H 0.997023 0.507741 0.650128 0.405 Uiso 1 1 calc R U . . .
H15C H 1.086956 0.485225 0.728912 0.405 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 1.222(3) . ?
O1 N3 1.217(3) . ?
N3 O2 1.224(3) . ?
N3 C1 1.468(4) . ?
N2 C7 1.375(4) . ?
N2 C5 1.398(3) . ?
N2 H2A 0.8600 . ?
N1 C7 1.345(4) . ?
N1 C8 1.452(3) . ?
N1 H1 0.8600 . ?
N4 C26 1.516(4) . ?
N4 C14 1.516(4) . ?
N4 C18 1.521(4) . ?
N4 C22 1.526(4) . ?
C1 C6 1.374(4) . ?
C1 C2 1.375(4) . ?
C6 C5 1.386(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.388(4) . ?
C8 C9 1.496(5) . ?
C8 C10 1.516(4) 3_666 ?
C8 H8 0.9800 . ?
C2 C3 1.384(4) . ?
C2 H2B 0.9300 . ?
C4 C3 1.374(4) . ?
C4 H4 0.9300 . ?
C9 C10 1.538(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3 H3 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 C13 1.511(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C22 C21 1.525(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C26 C25 1.522(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C18 C17 1.520(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C13 C12 1.514(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C21 C20 1.520(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C25 C24 1.553(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 C23 1.482(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C20 C19 1.511(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C17 C16 1.520(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C12 C11 1.500(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 C15 1.388(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
O1 N3 O2 123.5(3) . . ?
O1 N3 C1 118.5(3) . . ?
O2 N3 C1 117.9(3) . . ?
C7 N2 C5 128.6(2) . . ?
C7 N2 H2A 115.7 . . ?
C5 N2 H2A 115.7 . . ?
C7 N1 C8 123.0(2) . . ?
C7 N1 H1 118.5 . . ?
C8 N1 H1 118.5 . . ?
C26 N4 C14 105.6(2) . . ?
C26 N4 C18 111.9(3) . . ?
C14 N4 C18 111.9(3) . . ?
C26 N4 C22 111.1(3) . . ?
C14 N4 C22 111.3(3) . . ?
C18 N4 C22 105.2(2) . . ?
C6 C1 C2 123.2(2) . . ?
C6 C1 N3 118.0(3) . . ?
C2 C1 N3 118.8(2) . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C5 C4 119.1(2) . . ?
C6 C5 N2 115.8(3) . . ?
C4 C5 N2 125.1(2) . . ?
N1 C8 C9 112.6(3) . . ?
N1 C8 C10 109.1(2) . 3_666 ?
C9 C8 C10 110.1(2) . 3_666 ?
N1 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C10 C8 H8 108.3 3_666 . ?
C1 C2 C3 116.8(3) . . ?
C1 C2 H2B 121.6 . . ?
C3 C2 H2B 121.6 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
O3 C7 N1 123.4(3) . . ?
O3 C7 N2 124.4(3) . . ?
N1 C7 N2 112.1(2) . . ?
C8 C9 C10 111.1(3) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C8 C10 C9 110.5(3) 3_666 . ?
C8 C10 H10A 109.6 3_666 . ?
C9 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 3_666 . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C13 C14 N4 116.5(3) . . ?
C13 C14 H14A 108.2 . . ?
N4 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
N4 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C21 C22 N4 116.1(3) . . ?
C21 C22 H22A 108.3 . . ?
N4 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
N4 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
N4 C26 C25 116.2(3) . . ?
N4 C26 H26A 108.2 . . ?
C25 C26 H26A 108.2 . . ?
N4 C26 H26B 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C17 C18 N4 115.0(3) . . ?
C17 C18 H18A 108.5 . . ?
N4 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
N4 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C14 C13 C12 110.7(3) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C20 C21 C22 110.1(3) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C26 C25 C24 111.3(3) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C23 C24 C25 110.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C19 C20 C21 113.5(4) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C16 C17 C18 110.3(4) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C11 C12 C13 113.0(5) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 C17 115.6(7) . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.096

# start Validation Reply Form
_vrf_PLAT919_L1Br                
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: The above alert arrises from very weak diffraction of the crystals 
;
_vrf_PLAT939_L1Br                
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     484.49 Check 
RESPONSE: Here it is due to conformational freedom in the actual structure 
 
;
# end Validation Reply Form

