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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr_knt_27_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2501452'
loop_
_audit_author_name
_audit_author_address
'Jatin Patra'
;IIT BOMBAY
India
;
_audit_update_record             
;
2025-11-09 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_audit_creation_date             2025-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H60 F10 N6 O2, 2[CH2Cl2]'
_chemical_formula_sum            'C92 H64 Cl4 F10 N6 O2'
_chemical_formula_weight         1617.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.130(11)
_cell_length_b                   13.625(12)
_cell_length_c                   16.090(15)
_cell_angle_alpha                69.226(13)
_cell_angle_beta                 86.778(14)
_cell_angle_gamma                82.048(12)
_cell_volume                     2462(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_av_unetI/netI     0.1962
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23261
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2871
_reflns_number_total             8436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2243
_refine_ls_R_factor_gt           0.1075
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.3451
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B)
1.b Aromatic/amide H refined with riding coordinates:
 N007(H007), C00F(H00F), C00H(H00H), C00L(H00L), C00M(H00M), C00R(H00R),
 C00S(H00S), C00Y(H00Y), C00Z(H00Z), C010(H010), C013(H013), C016(H016),
 C017(H017), C019(H019), C01A(H01C), C01C(H01D), C01H(H01K)
1.c Idealised Me refined as rotating group:
 C01D(H01E,H01F,H01G), C01F(H01H,H01I,H01J), C01I(H01L,H01M,H01N)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3226(3) -0.0181(3) 0.4249(3) 0.0697(12) Uani 1 1 d . . . . .
F002 F 0.3498(3) 0.8296(3) 0.2927(3) 0.0914(12) Uani 1 1 d . . . . .
F003 F 0.3990(4) 0.7494(3) 0.0263(3) 0.0991(13) Uani 1 1 d . . . . .
F004 F 0.3406(4) 1.0385(3) 0.1950(3) 0.1118(15) Uani 1 1 d . . . . .
N005 N 0.3968(4) 0.0229(3) 0.5726(3) 0.0654(14) Uani 1 1 d . . . . .
N006 N 0.5015(4) 0.5108(3) 0.3229(3) 0.0664(14) Uani 1 1 d . . . . .
N007 N 0.3133(4) 0.4953(3) 0.2481(3) 0.0678(14) Uani 1 1 d . . . . .
H007 H 0.366910 0.455844 0.284214 0.081 Uiso 1 1 calc R U . . .
F008 F 0.3571(5) 1.1051(3) 0.0138(3) 0.1378(19) Uani 1 1 d . . . . .
F009 F 0.3825(5) 0.9580(4) -0.0692(3) 0.1301(18) Uani 1 1 d . . . . .
C00A C 0.3471(5) 0.1079(4) 0.4992(4) 0.0601(16) Uani 1 1 d . . . . .
C00B C 0.3860(5) -0.0823(4) 0.5792(4) 0.0559(15) Uani 1 1 d . . . . .
C00C C 0.3102(5) 0.0881(4) 0.4230(4) 0.0580(15) Uani 1 1 d . . . . .
C00D C 0.3496(5) -0.1007(4) 0.5039(4) 0.0604(16) Uani 1 1 d . . . . .
C00E C 0.4768(5) 0.6170(5) 0.2783(4) 0.0665(17) Uani 1 1 d . . . . .
C00F C 0.4156(5) -0.1718(4) 0.6528(4) 0.0670(17) Uani 1 1 d . . . . .
H00F H 0.442374 -0.162825 0.703689 0.080 Uiso 1 1 calc R U . . .
C00G C 0.7567(5) 0.3915(4) 0.4714(4) 0.0645(17) Uani 1 1 d . . . . .
C00H C 0.2615(5) 0.1661(4) 0.3523(4) 0.0627(16) Uani 1 1 d . . . . .
H00H H 0.233824 0.146926 0.306898 0.075 Uiso 1 1 calc R U . . .
C00I C 0.6007(5) 0.4943(4) 0.3737(4) 0.0659(17) Uani 1 1 d . . . . .
C00J C 0.2493(5) 0.2733(4) 0.3415(4) 0.0609(16) Uani 1 1 d . . . . .
C00K C 0.3649(5) -0.2930(4) 0.5817(4) 0.0640(17) Uani 1 1 d . . . . .
C00L C 0.4079(5) -0.2768(4) 0.6561(4) 0.0643(17) Uani 1 1 d . . . . .
H00L H 0.431247 -0.335691 0.707620 0.077 Uiso 1 1 calc R U . . .
C00M C 0.3349(5) 0.2152(4) 0.4896(4) 0.0664(17) Uani 1 1 d . . . . .
H00M H 0.359686 0.234558 0.535917 0.080 Uiso 1 1 calc R U . . .
C00N C 0.6569(5) 0.3982(4) 0.4191(4) 0.0628(17) Uani 1 1 d . . . . .
C00O C 0.9570(6) 0.3745(4) 0.5704(5) 0.0733(19) Uani 1 1 d . . . . .
C00P C 0.5624(5) 0.6729(5) 0.2993(5) 0.076(2) Uani 1 1 d . . . . .
H00P H 0.563(5) 0.754(5) 0.276(4) 0.091 Uiso 1 1 d . U . . .
C00Q C 0.1923(5) 0.3540(5) 0.2626(4) 0.0679(18) Uani 1 1 d . . . . .
C00R C 0.2878(5) 0.2939(5) 0.4145(4) 0.0705(18) Uani 1 1 d . . . . .
H00R H 0.281103 0.365286 0.411918 0.085 Uiso 1 1 calc R U . . .
C00S C 0.3381(5) -0.2028(4) 0.5066(4) 0.0667(18) Uani 1 1 d . . . . .
H00S H 0.311113 -0.211002 0.455501 0.080 Uiso 1 1 calc R U . . .
C00T C 0.3610(6) 0.8566(5) 0.2048(5) 0.0724(19) Uani 1 1 d . . . . .
C00U C 0.0981(6) 0.3254(5) 0.2233(5) 0.0726(19) Uani 1 1 d . . . . .
C00V C 0.3086(5) 0.6008(4) 0.2051(4) 0.0691(18) Uani 1 1 d . . . . .
C00W C 0.6354(5) 0.5976(5) 0.3573(5) 0.0691(19) Uani 1 1 d . . . . .
H00W H 0.683(5) 0.616(5) 0.389(4) 0.083 Uiso 1 1 d . U . . .
C00X C 0.2182(6) 0.4565(5) 0.2265(4) 0.0690(18) Uani 1 1 d . . . . .
C00Y C 0.2054(5) 0.6357(5) 0.1512(4) 0.0703(18) Uani 1 1 d . . . . .
H00Y H 0.180283 0.706194 0.114363 0.084 Uiso 1 1 calc R U . . .
C00Z C 0.8641(5) 0.3498(5) 0.4493(5) 0.078(2) Uani 1 1 d . . . . .
H00Z H 0.870866 0.326569 0.399874 0.094 Uiso 1 1 calc R U . . .
C010 C -0.0747(6) 0.2443(4) 0.2429(5) 0.0729(19) Uani 1 1 d . . . . .
H010 H -0.129740 0.208399 0.281718 0.087 Uiso 1 1 calc R U . . .
C011 C 0.4327(5) 0.0448(5) 0.6501(4) 0.0710(18) Uani 1 1 d . . . . .
H01A H 0.465902 0.111928 0.628368 0.085 Uiso 1 1 calc R U . . .
H01B H 0.491355 -0.012341 0.681922 0.085 Uiso 1 1 calc R U . . .
C012 C 0.3759(5) 0.7814(4) 0.1620(5) 0.0693(18) Uani 1 1 d . . . . .
C013 C 0.8483(6) 0.4196(5) 0.5923(5) 0.0768(19) Uani 1 1 d . . . . .
H013 H 0.841672 0.446362 0.639654 0.092 Uiso 1 1 calc R U . . .
C014 C -0.0876(7) 0.2719(5) 0.1531(5) 0.082(2) Uani 1 1 d . . . . .
C015 C 0.3853(6) 0.6634(5) 0.2170(4) 0.0708(18) Uani 1 1 d . . . . .
C016 C 0.0163(6) 0.2668(5) 0.2798(5) 0.081(2) Uani 1 1 d . . . . .
H016 H 0.023732 0.243214 0.342575 0.097 Uiso 1 1 calc R U . . .
C017 C 0.7532(6) 0.4244(4) 0.5447(5) 0.0721(18) Uani 1 1 d . . . . .
H017 H 0.683284 0.451053 0.563116 0.086 Uiso 1 1 calc R U . . .
C018 C 0.3541(6) 0.9659(5) 0.1529(6) 0.081(2) Uani 1 1 d . . . . .
C019 C 0.1546(6) 0.5517(5) 0.1635(5) 0.079(2) Uani 1 1 d . . . . .
H019 H 0.087211 0.552426 0.135794 0.095 Uiso 1 1 calc R U . . .
C01A C 0.9586(7) 0.3417(5) 0.4963(5) 0.091(2) Uani 1 1 d . . . . .
H01C H 1.027519 0.312817 0.478075 0.109 Uiso 1 1 calc R U . . .
C01B C 0.3833(6) 0.8187(5) 0.0726(5) 0.0745(19) Uani 1 1 d . . . . .
C01C C 0.0857(6) 0.3495(5) 0.1331(5) 0.084(2) Uani 1 1 d . . . . .
H01D H 0.141666 0.383055 0.093818 0.100 Uiso 1 1 calc R U . . .
C01D C 0.3397(6) 0.0531(5) 0.7148(5) 0.086(2) Uani 1 1 d . . . . .
H01E H 0.281319 0.109814 0.684052 0.129 Uiso 1 1 calc R U . . .
H01F H 0.369008 0.068944 0.763539 0.129 Uiso 1 1 calc R U . . .
H01G H 0.308465 -0.014157 0.738847 0.129 Uiso 1 1 calc R U . . .
C01E C 0.3597(7) 0.9997(5) 0.0618(6) 0.099(3) Uani 1 1 d . . . . .
C01F C 1.0568(6) 0.3674(5) 0.6210(5) 0.097(2) Uani 1 1 d . . . . .
H01H H 1.104774 0.419114 0.584576 0.145 Uiso 1 1 calc R U . . .
H01I H 1.097478 0.295997 0.636872 0.145 Uiso 1 1 calc R U . . .
H01J H 1.034660 0.382399 0.675210 0.145 Uiso 1 1 calc R U . . .
C01G C 0.3736(6) 0.9269(6) 0.0208(5) 0.090(2) Uani 1 1 d . . . . .
C01H C -0.0082(8) 0.3262(6) 0.0963(5) 0.097(2) Uani 1 1 d . . . . .
H01K H -0.015893 0.347632 0.033763 0.117 Uiso 1 1 calc R U . . .
C01I C -0.1882(7) 0.2464(6) 0.1126(5) 0.113(3) Uani 1 1 d . . . . .
H01L H -0.170238 0.176846 0.106598 0.170 Uiso 1 1 calc R U . . .
H01M H -0.204628 0.300455 0.053966 0.170 Uiso 1 1 calc R U . . .
H01N H -0.253226 0.245770 0.151684 0.170 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
O001 C00C 1.423(6) . ?
O001 C00D 1.385(6) . ?
F002 C00T 1.333(7) . ?
F003 C01B 1.384(7) . ?
F004 C018 1.373(7) . ?
N005 C00A 1.420(7) . ?
N005 C00B 1.423(7) . ?
N005 C011 1.480(7) . ?
N006 C00E 1.365(7) . ?
N006 C00I 1.440(7) . ?
N007 H007 0.8800 . ?
N007 C00V 1.350(7) . ?
N007 C00X 1.441(8) . ?
F008 C01E 1.365(7) . ?
F009 C01G 1.358(8) . ?
C00A C00C 1.452(8) . ?
C00A C00M 1.401(7) . ?
C00B C00D 1.426(8) . ?
C00B C00F 1.386(8) . ?
C00C C00H 1.347(8) . ?
C00D C00S 1.402(7) . ?
C00E C00P 1.488(9) . ?
C00E C015 1.446(8) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.429(8) . ?
C00G C00N 1.487(8) . ?
C00G C00Z 1.426(8) . ?
C00G C017 1.400(8) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.395(7) . ?
C00I C00N 1.358(7) . ?
C00I C00W 1.454(8) . ?
C00J C00Q 1.483(8) . ?
C00J C00R 1.418(8) . ?
C00K C00L 1.430(8) . ?
C00K C00N 1.497(8) 2_656 ?
C00K C00S 1.398(8) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00R 1.387(8) . ?
C00O C013 1.456(9) . ?
C00O C01A 1.412(9) . ?
C00O C01F 1.470(8) . ?
C00P H00P 1.04(6) . ?
C00P C00W 1.368(9) . ?
C00Q C00U 1.497(9) . ?
C00Q C00X 1.382(8) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C012 1.411(8) . ?
C00T C018 1.419(9) . ?
C00U C016 1.432(9) . ?
C00U C01C 1.381(9) . ?
C00V C00Y 1.486(8) . ?
C00V C015 1.409(9) . ?
C00W H00W 0.91(6) . ?
C00X C019 1.477(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C019 1.323(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C01A 1.378(9) . ?
C010 H010 0.9500 . ?
C010 C014 1.370(9) . ?
C010 C016 1.401(9) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C01D 1.512(9) . ?
C012 C015 1.528(8) . ?
C012 C01B 1.347(9) . ?
C013 H013 0.9500 . ?
C013 C017 1.401(8) . ?
C014 C01H 1.389(10) . ?
C014 C01I 1.549(10) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 C01E 1.372(10) . ?
C019 H019 0.9500 . ?
C01A H01C 0.9500 . ?
C01B C01G 1.406(9) . ?
C01C H01D 0.9500 . ?
C01C C01H 1.434(10) . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01D H01G 0.9800 . ?
C01E C01G 1.362(10) . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01F H01J 0.9800 . ?
C01H H01K 0.9500 . ?
C01I H01L 0.9800 . ?
C01I H01M 0.9800 . ?
C01I H01N 0.9800 . ?

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
C00D O001 C00C 119.7(5) . . ?
C00A N005 C00B 118.3(5) . . ?
C00A N005 C011 119.3(4) . . ?
C00B N005 C011 120.6(5) . . ?
C00E N006 C00I 108.0(5) . . ?
C00V N007 H007 124.8 . . ?
C00V N007 C00X 110.5(5) . . ?
C00X N007 H007 124.8 . . ?
N005 C00A C00C 120.2(5) . . ?
C00M C00A N005 125.6(6) . . ?
C00M C00A C00C 114.1(5) . . ?
N005 C00B C00D 119.3(5) . . ?
C00F C00B N005 124.7(5) . . ?
C00F C00B C00D 115.8(5) . . ?
O001 C00C C00A 118.4(5) . . ?
C00H C00C O001 119.3(6) . . ?
C00H C00C C00A 122.3(5) . . ?
O001 C00D C00B 121.3(5) . . ?
O001 C00D C00S 117.0(5) . . ?
C00S C00D C00B 121.7(5) . . ?
N006 C00E C00P 108.9(5) . . ?
N006 C00E C015 123.9(6) . . ?
C015 C00E C00P 127.2(6) . . ?
C00B C00F H00F 118.3 . . ?
C00B C00F C00L 123.4(6) . . ?
C00L C00F H00F 118.3 . . ?
C00Z C00G C00N 121.2(6) . . ?
C017 C00G C00N 123.5(6) . . ?
C017 C00G C00Z 115.3(6) . . ?
C00C C00H H00H 117.9 . . ?
C00C C00H C00J 124.2(6) . . ?
C00J C00H H00H 117.9 . . ?
N006 C00I C00W 107.4(5) . . ?
C00N C00I N006 124.8(5) . . ?
C00N C00I C00W 127.4(6) . . ?
C00H C00J C00Q 120.8(6) . . ?
C00H C00J C00R 114.0(6) . . ?
C00R C00J C00Q 125.1(5) . . ?
C00L C00K C00N 124.4(5) . 2_656 ?
C00S C00K C00L 116.6(5) . . ?
C00S C00K C00N 119.0(6) . 2_656 ?
C00F C00L C00K 119.8(5) . . ?
C00F C00L H00L 120.1 . . ?
C00K C00L H00L 120.1 . . ?
C00A C00M H00M 119.0 . . ?
C00R C00M C00A 122.1(6) . . ?
C00R C00M H00M 119.0 . . ?
C00G C00N C00K 113.2(5) . 2_656 ?
C00I C00N C00G 119.6(5) . . ?
C00I C00N C00K 127.0(6) . 2_656 ?
C013 C00O C01F 121.5(6) . . ?
C01A C00O C013 114.8(6) . . ?
C01A C00O C01F 123.6(7) . . ?
C00E C00P H00P 125(4) . . ?
C00W C00P C00E 107.1(6) . . ?
C00W C00P H00P 127(4) . . ?
C00J C00Q C00U 118.6(5) . . ?
C00X C00Q C00J 123.0(6) . . ?
C00X C00Q C00U 118.3(6) . . ?
C00J C00R H00R 118.4 . . ?
C00M C00R C00J 123.3(6) . . ?
C00M C00R H00R 118.4 . . ?
C00D C00S H00S 118.7 . . ?
C00K C00S C00D 122.6(6) . . ?
C00K C00S H00S 118.7 . . ?
F002 C00T C012 122.7(6) . . ?
F002 C00T C018 117.9(6) . . ?
C012 C00T C018 119.4(6) . . ?
C016 C00U C00Q 120.2(7) . . ?
C01C C00U C00Q 123.6(7) . . ?
C01C C00U C016 116.2(7) . . ?
N007 C00V C00Y 107.3(5) . . ?
N007 C00V C015 124.2(6) . . ?
C015 C00V C00Y 128.4(5) . . ?
C00I C00W H00W 129(4) . . ?
C00P C00W C00I 108.6(6) . . ?
C00P C00W H00W 121(4) . . ?
N007 C00X C019 104.0(5) . . ?
C00Q C00X N007 126.2(6) . . ?
C00Q C00X C019 129.7(6) . . ?
C00V C00Y H00Y 125.9 . . ?
C019 C00Y C00V 108.2(6) . . ?
C019 C00Y H00Y 125.9 . . ?
C00G C00Z H00Z 118.5 . . ?
C01A C00Z C00G 123.0(6) . . ?
C01A C00Z H00Z 118.5 . . ?
C014 C010 H010 118.6 . . ?
C014 C010 C016 122.8(7) . . ?
C016 C010 H010 118.6 . . ?
N005 C011 H01A 108.8 . . ?
N005 C011 H01B 108.8 . . ?
N005 C011 C01D 113.9(6) . . ?
H01A C011 H01B 107.7 . . ?
C01D C011 H01A 108.8 . . ?
C01D C011 H01B 108.8 . . ?
C00T C012 C015 120.0(6) . . ?
C01B C012 C00T 117.1(6) . . ?
C01B C012 C015 122.9(5) . . ?
C00O C013 H013 119.4 . . ?
C017 C013 C00O 121.2(6) . . ?
C017 C013 H013 119.4 . . ?
C010 C014 C01H 118.5(7) . . ?
C010 C014 C01I 122.6(8) . . ?
C01H C014 C01I 118.9(7) . . ?
C00E C015 C012 118.7(6) . . ?
C00V C015 C00E 121.1(5) . . ?
C00V C015 C012 120.2(6) . . ?
C00U C016 H016 119.9 . . ?
C010 C016 C00U 120.2(7) . . ?
C010 C016 H016 119.9 . . ?
C00G C017 C013 122.9(6) . . ?
C00G C017 H017 118.5 . . ?
C013 C017 H017 118.5 . . ?
F004 C018 C00T 119.0(7) . . ?
C01E C018 F004 119.8(6) . . ?
C01E C018 C00T 121.2(6) . . ?
C00X C019 H019 125.0 . . ?
C00Y C019 C00X 110.0(6) . . ?
C00Y C019 H019 125.0 . . ?
C00O C01A H01C 118.7 . . ?
C00Z C01A C00O 122.7(7) . . ?
C00Z C01A H01C 118.7 . . ?
F003 C01B C01G 116.0(7) . . ?
C012 C01B F003 120.2(6) . . ?
C012 C01B C01G 123.7(6) . . ?
C00U C01C H01D 118.6 . . ?
C00U C01C C01H 122.8(7) . . ?
C01H C01C H01D 118.6 . . ?
C011 C01D H01E 109.5 . . ?
C011 C01D H01F 109.5 . . ?
C011 C01D H01G 109.5 . . ?
H01E C01D H01F 109.5 . . ?
H01E C01D H01G 109.5 . . ?
H01F C01D H01G 109.5 . . ?
F008 C01E C018 119.8(7) . . ?
C01G C01E F008 120.8(8) . . ?
C01G C01E C018 119.3(7) . . ?
C00O C01F H01H 109.5 . . ?
C00O C01F H01I 109.5 . . ?
C00O C01F H01J 109.5 . . ?
H01H C01F H01I 109.5 . . ?
H01H C01F H01J 109.5 . . ?
H01I C01F H01J 109.5 . . ?
F009 C01G C01B 120.1(7) . . ?
F009 C01G C01E 120.6(7) . . ?
C01E C01G C01B 119.3(7) . . ?
C014 C01H C01C 119.4(7) . . ?
C014 C01H H01K 120.3 . . ?
C01C C01H H01K 120.3 . . ?
C014 C01I H01L 109.5 . . ?
C014 C01I H01M 109.5 . . ?
C014 C01I H01N 109.5 . . ?
H01L C01I H01M 109.5 . . ?
H01L C01I H01N 109.5 . . ?
H01M C01I H01N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00C C00H C00J -177.2(5) . . . . ?
O001 C00D C00S C00K 178.6(5) . . . . ?
F002 C00T C012 C015 -2.9(10) . . . . ?
F002 C00T C012 C01B 178.3(6) . . . . ?
F002 C00T C018 F004 2.5(9) . . . . ?
F002 C00T C018 C01E -177.0(7) . . . . ?
F003 C01B C01G F009 -1.6(10) . . . . ?
F003 C01B C01G C01E -179.0(7) . . . . ?
F004 C018 C01E F008 3.1(12) . . . . ?
F004 C018 C01E C01G 179.7(7) . . . . ?
N005 C00A C00C O001 1.5(8) . . . . ?
N005 C00A C00C C00H 179.3(5) . . . . ?
N005 C00A C00M C00R 178.3(6) . . . . ?
N005 C00B C00D O001 -1.1(8) . . . . ?
N005 C00B C00D C00S 179.7(5) . . . . ?
N005 C00B C00F C00L -177.5(5) . . . . ?
N006 C00E C00P C00W -0.8(7) . . . . ?
N006 C00E C015 C00V 5.6(10) . . . . ?
N006 C00E C015 C012 -171.8(5) . . . . ?
N006 C00I C00N C00G -178.2(6) . . . . ?
N006 C00I C00N C00K 6.8(10) . . . 2_656 ?
N006 C00I C00W C00P -0.5(7) . . . . ?
N007 C00V C00Y C019 -0.4(7) . . . . ?
N007 C00V C015 C00E -0.3(10) . . . . ?
N007 C00V C015 C012 177.1(5) . . . . ?
N007 C00X C019 C00Y -1.0(7) . . . . ?
F008 C01E C01G F009 -1.6(13) . . . . ?
F008 C01E C01G C01B 175.8(7) . . . . ?
C00A N005 C00B C00D 14.3(8) . . . . ?
C00A N005 C00B C00F -170.2(6) . . . . ?
C00A N005 C011 C01D 82.1(7) . . . . ?
C00A C00C C00H C00J 5.1(9) . . . . ?
C00A C00M C00R C00J -0.6(10) . . . . ?
C00B N005 C00A C00C -14.4(8) . . . . ?
C00B N005 C00A C00M 169.6(5) . . . . ?
C00B N005 C011 C01D -82.5(6) . . . . ?
C00B C00D C00S C00K -2.1(9) . . . . ?
C00B C00F C00L C00K -1.8(9) . . . . ?
C00C O001 C00D C00B -12.1(8) . . . . ?
C00C O001 C00D C00S 167.1(5) . . . . ?
C00C C00A C00M C00R 2.1(8) . . . . ?
C00C C00H C00J C00Q -178.6(6) . . . . ?
C00C C00H C00J C00R -3.1(9) . . . . ?
C00D O001 C00C C00A 11.8(7) . . . . ?
C00D O001 C00C C00H -166.0(5) . . . . ?
C00D C00B C00F C00L -1.8(9) . . . . ?
C00E N006 C00I C00N -172.8(6) . . . . ?
C00E N006 C00I C00W 0.1(7) . . . . ?
C00E C00P C00W C00I 0.8(7) . . . . ?
C00F C00B C00D O001 -177.0(5) . . . . ?
C00F C00B C00D C00S 3.7(8) . . . . ?
C00G C00Z C01A C00O -0.3(11) . . . . ?
C00H C00J C00Q C00U 33.5(8) . . . . ?
C00H C00J C00Q C00X -150.1(6) . . . . ?
C00H C00J C00R C00M 0.8(9) . . . . ?
C00I N006 C00E C00P 0.4(7) . . . . ?
C00I N006 C00E C015 176.9(6) . . . . ?
C00J C00Q C00U C016 42.7(8) . . . . ?
C00J C00Q C00U C01C -135.3(6) . . . . ?
C00J C00Q C00X N007 11.5(10) . . . . ?
C00J C00Q C00X C019 -164.0(6) . . . . ?
C00L C00K C00S C00D -1.6(9) . . . . ?
C00M C00A C00C O001 177.9(5) . . . . ?
C00M C00A C00C C00H -4.3(8) . . . . ?
C00N C00G C00Z C01A -179.6(6) . . . . ?
C00N C00G C017 C013 -178.7(6) . . . . ?
C00N C00I C00W C00P 172.1(6) . . . . ?
C00N C00K C00L C00F -174.0(5) 2_656 . . . ?
C00N C00K C00S C00D 176.1(5) 2_656 . . . ?
C00O C013 C017 C00G -3.2(9) . . . . ?
C00P C00E C015 C00V -178.5(6) . . . . ?
C00P C00E C015 C012 4.0(10) . . . . ?
C00Q C00J C00R C00M 176.1(6) . . . . ?
C00Q C00U C016 C010 177.0(5) . . . . ?
C00Q C00U C01C C01H -176.7(6) . . . . ?
C00Q C00X C019 C00Y 175.2(6) . . . . ?
C00R C00J C00Q C00U -141.4(6) . . . . ?
C00R C00J C00Q C00X 35.0(9) . . . . ?
C00S C00K C00L C00F 3.4(8) . . . . ?
C00T C012 C015 C00E -61.9(9) . . . . ?
C00T C012 C015 C00V 120.7(7) . . . . ?
C00T C012 C01B F003 179.4(6) . . . . ?
C00T C012 C01B C01G -2.0(11) . . . . ?
C00T C018 C01E F008 -177.5(6) . . . . ?
C00T C018 C01E C01G -0.9(12) . . . . ?
C00U C00Q C00X N007 -172.2(6) . . . . ?
C00U C00Q C00X C019 12.4(10) . . . . ?
C00U C01C C01H C014 -3.6(10) . . . . ?
C00V N007 C00X C00Q -175.6(6) . . . . ?
C00V N007 C00X C019 0.7(6) . . . . ?
C00V C00Y C019 C00X 0.9(8) . . . . ?
C00W C00I C00N C00G 10.4(10) . . . . ?
C00W C00I C00N C00K -164.7(6) . . . 2_656 ?
C00X N007 C00V C00Y -0.2(7) . . . . ?
C00X N007 C00V C015 175.5(6) . . . . ?
C00X C00Q C00U C016 -133.9(6) . . . . ?
C00X C00Q C00U C01C 48.1(8) . . . . ?
C00Y C00V C015 C00E 174.5(6) . . . . ?
C00Y C00V C015 C012 -8.0(10) . . . . ?
C00Z C00G C00N C00I -116.6(7) . . . . ?
C00Z C00G C00N C00K 59.1(8) . . . 2_656 ?
C00Z C00G C017 C013 1.6(9) . . . . ?
C010 C014 C01H C01C 1.4(10) . . . . ?
C011 N005 C00A C00C -179.3(5) . . . . ?
C011 N005 C00A C00M 4.7(9) . . . . ?
C011 N005 C00B C00D 179.0(5) . . . . ?
C011 N005 C00B C00F -5.5(8) . . . . ?
C012 C00T C018 F004 -179.4(6) . . . . ?
C012 C00T C018 C01E 1.2(11) . . . . ?
C012 C01B C01G F009 179.7(7) . . . . ?
C012 C01B C01G C01E 2.3(12) . . . . ?
C013 C00O C01A C00Z -1.2(10) . . . . ?
C014 C010 C016 C00U 3.0(9) . . . . ?
C015 C00E C00P C00W -177.1(6) . . . . ?
C015 C00V C00Y C019 -175.9(7) . . . . ?
C015 C012 C01B F003 0.6(10) . . . . ?
C015 C012 C01B C01G 179.3(7) . . . . ?
C016 C00U C01C C01H 5.2(9) . . . . ?
C016 C010 C014 C01H -1.2(9) . . . . ?
C016 C010 C014 C01I 179.8(6) . . . . ?
C017 C00G C00N C00I 63.8(9) . . . . ?
C017 C00G C00N C00K -120.5(6) . . . 2_656 ?
C017 C00G C00Z C01A 0.1(10) . . . . ?
C018 C00T C012 C015 179.0(6) . . . . ?
C018 C00T C012 C01B 0.3(10) . . . . ?
C018 C01E C01G F009 -178.2(7) . . . . ?
C018 C01E C01G C01B -0.8(12) . . . . ?
C01A C00O C013 C017 2.9(9) . . . . ?
C01B C012 C015 C00E 116.8(8) . . . . ?
C01B C012 C015 C00V -60.6(9) . . . . ?
C01C C00U C016 C010 -4.9(8) . . . . ?
C01F C00O C013 C017 -178.8(6) . . . . ?
C01F C00O C01A C00Z -179.4(6) . . . . ?
C01I C014 C01H C01C -179.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.456 -0.456 -0.886 919.5 187.1 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
