# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_aj0064
_database_code_depnum_ccdc_archive 'CCDC 2047110'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H58 N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C34 H58 F6 N6 O6 S2'
_chemical_formula_weight         824.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.4465(5)
_cell_length_b                   20.4280(8)
_cell_length_c                   11.4500(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.936(7)
_cell_angle_gamma                90
_cell_volume                     2034.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      29.0780
_cell_measurement_theta_min      3.1170
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_temperature      127.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3596
_reflns_number_total             4206
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+1.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C17A, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C17A \\sim F1A \\sim F2A \\sim F3A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(S1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C17A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=1-
 FVAR(1)
 Sof(S1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(C17)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.62440(14) 0.42573(6) 0.50700(12) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.36281(14) 0.35453(6) 0.63415(12) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.58076(14) 0.39810(6) 0.75024(12) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.52058(17) 0.48123(7) 0.45119(14) 0.0185(3) Uani 1 1 d . . . . .
H1A H 0.425040 0.464708 0.383885 0.022 Uiso 1 1 calc R . . . .
H1B H 0.570265 0.511525 0.411228 0.022 Uiso 1 1 calc R . . . .
C2 C 0.54601(17) 0.36632(7) 0.52397(14) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.450424 0.360245 0.445946 0.020 Uiso 1 1 calc R . . . .
C3 C 0.50015(17) 0.37249(7) 0.63523(14) 0.0169(3) Uani 1 1 d . . . . .
C4 C 0.65770(18) 0.30739(7) 0.53246(15) 0.0208(3) Uani 1 1 d . . . . .
C5 C 0.78119(18) 0.33995(7) 0.49519(16) 0.0225(3) Uani 1 1 d . . . . .
H5A H 0.876477 0.347022 0.571380 0.027 Uiso 1 1 calc R . . . .
H5B H 0.805679 0.311642 0.435404 0.027 Uiso 1 1 calc R . . . .
C6 C 0.71643(17) 0.40556(7) 0.43249(14) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.7304(2) 0.27554(9) 0.66375(17) 0.0329(4) Uani 1 1 d . . . . .
H7A H 0.788786 0.308479 0.726154 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.799545 0.240273 0.661347 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.649349 0.257505 0.687666 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.5700(2) 0.25401(8) 0.43823(18) 0.0298(4) Uani 1 1 d . . . . .
H8A H 0.493134 0.234344 0.465299 0.045 Uiso 1 1 calc GR . . . .
H8B H 0.642198 0.220225 0.435297 0.045 Uiso 1 1 calc GR . . . .
H8C H 0.518573 0.273298 0.353765 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.62066(19) 0.39826(8) 0.28985(15) 0.0238(3) Uani 1 1 d . . . . .
H9A H 0.531583 0.370240 0.276861 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.683911 0.378411 0.248849 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.585362 0.441477 0.252775 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.84512(19) 0.45493(8) 0.45368(17) 0.0271(4) Uani 1 1 d . . . . .
H10A H 0.801070 0.496548 0.413232 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.915500 0.438148 0.416562 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.901517 0.461817 0.544878 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.35530(19) 0.36959(8) 0.75013(15) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.49193(19) 0.39722(7) 0.82258(15) 0.0224(3) Uani 1 1 d . . . . .
C13 C 0.23565(19) 0.32256(9) 0.53010(16) 0.0290(4) Uani 1 1 d . . . . .
H13A H 0.265297 0.315780 0.457952 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.144091 0.350444 0.504007 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.213035 0.280209 0.559177 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.73834(18) 0.42460(8) 0.79839(15) 0.0246(3) Uani 1 1 d . . . . .
H14A H 0.806683 0.395770 0.864898 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.739046 0.468419 0.833453 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.774043 0.427231 0.728828 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.2169(2) 0.35469(11) 0.77831(19) 0.0399(5) Uani 1 1 d . . . . .
H15A H 0.128712 0.379573 0.720517 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.236932 0.366979 0.866076 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.194261 0.307753 0.766808 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.5524(2) 0.42103(9) 0.95569(16) 0.0311(4) Uani 1 1 d . . . . .
H16A H 0.641779 0.394713 1.007076 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.472394 0.417074 0.989765 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.583059 0.467006 0.958047 0.047 Uiso 1 1 calc GR . . . .
S1 S 0.84666(5) 0.63677(2) 0.88393(5) 0.02369(15) Uani 0.8867(15) 1 d . . P A 1
O1 O 0.75849(19) 0.58672(8) 0.91363(15) 0.0362(4) Uani 0.8867(15) 1 d . . P A 1
O2 O 0.75737(16) 0.68002(7) 0.78254(13) 0.0323(3) Uani 0.8867(15) 1 d . . P A 1
O3 O 0.9629(3) 0.66827(9) 0.9907(2) 0.0406(5) Uani 0.8867(15) 1 d . . P A 1
C17 C 0.9589(2) 0.59035(9) 0.81338(19) 0.0262(4) Uani 0.8867(15) 1 d . . P A 1
F1 F 0.86845(13) 0.56065(6) 0.70597(11) 0.0323(3) Uani 0.8867(15) 1 d . . P A 1
F2 F 1.04377(15) 0.54430(7) 0.89103(13) 0.0471(4) Uani 0.8867(15) 1 d . . P A 1
F3 F 1.05270(18) 0.62944(8) 0.7831(2) 0.0501(4) Uani 0.8867(15) 1 d . . P A 1
S1A S 0.9168(5) 0.6483(2) 0.8181(4) 0.0321(12) Uani 0.1133(15) 1 d . . P A 2
O1A O 0.8076(16) 0.6030(8) 0.7329(14) 0.054(4) Uani 0.1133(15) 1 d . . P A 2
O2A O 0.8896(17) 0.7154(7) 0.7829(13) 0.050(4) Uani 0.1133(15) 1 d . . P A 2
O3A O 1.0771(13) 0.6282(7) 0.8674(16) 0.038(3) Uani 0.1133(15) 1 d . . P A 2
C17A C 0.873(3) 0.6483(12) 0.962(2) 0.042(3) Uani 0.1133(15) 1 d . U P A 2
F1A F 0.7225(11) 0.6643(6) 0.9290(10) 0.047(3) Uani 0.1133(15) 1 d . U P A 2
F2A F 0.9567(15) 0.6830(8) 1.0485(13) 0.052(3) Uani 0.1133(15) 1 d . U P A 2
F3A F 0.8780(15) 0.5833(6) 0.9998(11) 0.051(3) Uani 0.1133(15) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.4722(18) . ?
N1 C2 1.4735(18) . ?
N1 C6 1.4938(18) . ?
N2 C3 1.344(2) . ?
N2 C11 1.392(2) . ?
N2 C13 1.474(2) . ?
N3 C3 1.3439(19) . ?
N3 C12 1.390(2) . ?
N3 C14 1.474(2) . ?
C1 C1 1.526(3) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2 1.0000 . ?
C2 C3 1.502(2) . ?
C2 C4 1.579(2) . ?
C4 C5 1.541(2) . ?
C4 C7 1.533(2) . ?
C4 C8 1.531(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(2) . ?
C6 C9 1.535(2) . ?
C6 C10 1.524(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.356(2) . ?
C11 C15 1.495(2) . ?
C12 C16 1.486(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S1 O1 1.4408(15) . ?
S1 O2 1.4410(14) . ?
S1 O3 1.438(2) . ?
S1 C17 1.8282(19) . ?
C17 F1 1.338(2) . ?
C17 F2 1.328(2) . ?
C17 F3 1.336(2) . ?
S1A O1A 1.446(15) . ?
S1A O2A 1.423(14) . ?
S1A O3A 1.454(12) . ?
S1A C17A 1.85(2) . ?
C17A F1A 1.36(2) . ?
C17A F2A 1.22(3) . ?
C17A F3A 1.39(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
C1 N1 C2 114.05(11) . . ?
C1 N1 C6 113.70(11) . . ?
C2 N1 C6 106.40(11) . . ?
C3 N2 C11 109.82(13) . . ?
C3 N2 C13 127.45(13) . . ?
C11 N2 C13 122.72(14) . . ?
C3 N3 C12 109.62(13) . . ?
C3 N3 C14 127.84(13) . . ?
C12 N3 C14 122.54(13) . . ?
N1 C1 C1 112.70(15) . 3_666 ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C1 C1 H1A 109.1 3_666 . ?
C1 C1 H1B 109.1 3_666 . ?
H1A C1 H1B 107.8 . . ?
N1 C2 H2 108.0 . . ?
N1 C2 C3 111.63(12) . . ?
N1 C2 C4 106.14(11) . . ?
C3 C2 H2 108.0 . . ?
C3 C2 C4 114.74(12) . . ?
C4 C2 H2 108.0 . . ?
N2 C3 N3 106.96(13) . . ?
N2 C3 C2 124.46(13) . . ?
N3 C3 C2 128.54(14) . . ?
C5 C4 C2 102.34(11) . . ?
C7 C4 C2 114.67(13) . . ?
C7 C4 C5 110.89(14) . . ?
C8 C4 C2 109.56(13) . . ?
C8 C4 C5 111.87(13) . . ?
C8 C4 C7 107.55(14) . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 C4 107.49(12) . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N1 C6 C5 100.88(12) . . ?
N1 C6 C9 113.68(12) . . ?
N1 C6 C10 109.40(12) . . ?
C5 C6 C9 112.09(13) . . ?
C10 C6 C5 110.88(13) . . ?
C10 C6 C9 109.66(13) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C15 122.35(16) . . ?
C12 C11 N2 106.59(14) . . ?
C12 C11 C15 131.06(16) . . ?
N3 C12 C16 121.80(15) . . ?
C11 C12 N3 107.01(14) . . ?
C11 C12 C16 131.14(16) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 S1 O2 114.49(9) . . ?
O1 S1 C17 102.95(9) . . ?
O2 S1 C17 102.72(9) . . ?
O3 S1 O1 115.91(12) . . ?
O3 S1 O2 115.09(10) . . ?
O3 S1 C17 103.03(11) . . ?
F1 C17 S1 111.65(12) . . ?
F2 C17 S1 112.00(14) . . ?
F2 C17 F1 107.27(15) . . ?
F2 C17 F3 107.98(16) . . ?
F3 C17 S1 111.25(13) . . ?
F3 C17 F1 106.42(17) . . ?
O1A S1A O3A 116.2(9) . . ?
O1A S1A C17A 104.6(11) . . ?
O2A S1A O1A 115.0(9) . . ?
O2A S1A O3A 115.4(9) . . ?
O2A S1A C17A 100.0(9) . . ?
O3A S1A C17A 102.4(10) . . ?
F1A C17A S1A 108.7(14) . . ?
F1A C17A F3A 103(2) . . ?
F2A C17A S1A 115(2) . . ?
F2A C17A F1A 111.5(16) . . ?
F2A C17A F3A 111.9(17) . . ?
F3A C17A S1A 106.3(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A O1A 0.99 2.50 3.452(14) 161.9 3_666 yes
C1 H1B N3 0.99 2.61 3.2545(19) 122.9 3_666 yes
C2 H2 O1A 1.00 2.61 3.542(14) 155.1 3_666 yes
C13 H13A O1A 0.98 2.61 3.255(15) 123.1 3_666 yes
C13 H13A O2A 0.98 2.65 3.397(14) 133.5 3_666 yes
C13 H13C F1A 0.98 2.44 3.269(13) 142.6 2_646 yes
C13 H13C F2A 0.98 2.55 3.311(15) 134.7 2_646 yes
C14 H14A F2A 0.98 2.62 3.502(14) 150.6 3_767 yes
C14 H14C N1 0.98 2.38 3.081(2) 128.2 . yes
C15 H15B F1A 0.98 2.31 3.196(10) 149.1 3_667 yes
C15 H15B F2A 0.98 2.60 3.122(14) 113.7 3_667 yes
C15 H15B F3A 0.98 2.42 3.262(11) 143.4 3_667 yes
C15 H15C O2A 0.98 2.04 3.009(13) 169.5 2_646 yes
C16 H16A O3A 0.98 2.52 3.440(12) 155.9 3_767 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aj1445
_database_code_depnum_ccdc_archive 'CCDC 2047115'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H54 N6'
_chemical_formula_sum            'C32 H54 N6'
_chemical_formula_weight         522.81
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.4164(4)
_cell_length_b                   9.9098(3)
_cell_length_c                   10.3761(4)
_cell_angle_alpha                101.120(3)
_cell_angle_beta                 111.201(4)
_cell_angle_gamma                93.802(3)
_cell_volume                     782.89(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.8250
_cell_measurement_theta_min      3.1120
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2729
_reflns_number_total             3204
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.064
_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)+(0.0588P)²+0.2437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_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
C1 C 0.43324(16) 0.46999(13) 0.43968(13) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.57929(15) 0.28703(12) 0.34818(12) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.66627(15) 0.23882(12) 0.46488(13) 0.0171(3) Uani 1 1 d . . . . .
C4 C 0.59294(16) 0.26226(12) 0.20329(13) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.39854(16) 0.23631(13) 0.10785(13) 0.0221(3) Uani 1 1 d . . . . .
H5A H 0.380766 0.262503 0.016782 0.027 Uiso 1 1 calc R . . . .
H5B H 0.351848 0.136711 0.086977 0.027 Uiso 1 1 calc R . . . .
C6 C 0.30646(17) 0.32617(13) 0.18920(13) 0.0229(3) Uani 1 1 d . . . . .
C7 C 0.67555(17) 0.13502(13) 0.16640(14) 0.0242(3) Uani 1 1 d . . . . .
H7A H 0.799887 0.154036 0.222502 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.654967 0.114783 0.064951 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.624692 0.054769 0.188136 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.68128(18) 0.39215(14) 0.18103(15) 0.0269(3) Uani 1 1 d . . . . .
H8A H 0.639669 0.475002 0.218370 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.654012 0.383018 0.079296 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.806326 0.401030 0.231282 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.2657(2) 0.45893(15) 0.13592(15) 0.0332(4) Uani 1 1 d . . . . .
H9A H 0.208638 0.513399 0.190843 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.189414 0.433793 0.035139 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.373011 0.514349 0.147758 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.14001(18) 0.24461(17) 0.17799(16) 0.0345(4) Uani 1 1 d . . . . .
H10A H 0.165708 0.161162 0.214601 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.060234 0.217364 0.078246 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.087096 0.302888 0.233924 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.87458(17) 0.16353(13) 0.63630(13) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.74128(17) 0.17424(12) 0.67575(13) 0.0217(3) Uani 1 1 d . . . . .
C13 C 0.96898(17) 0.29986(15) 0.49808(16) 0.0305(3) Uani 1 1 d . . . . .
H13A H 1.002056 0.380355 0.578877 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.925120 0.330890 0.409154 0.046 Uiso 1 1 calc GR . . . .
H13C H 1.069748 0.253812 0.502634 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.43000(17) 0.18578(14) 0.54569(15) 0.0258(3) Uani 1 1 d . . . . .
H14A H 0.365359 0.260532 0.515904 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.417546 0.168540 0.631683 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.384979 0.100848 0.469584 0.039 Uiso 1 1 calc GR . . . .
C15 C 1.04411(19) 0.11844(16) 0.70621(16) 0.0344(4) Uani 1 1 d . . . . .
H15A H 1.063769 0.044701 0.638236 0.052 Uiso 1 1 calc GR . . . .
H15B H 1.043906 0.083214 0.788158 0.052 Uiso 1 1 calc GR . . . .
H15C H 1.136105 0.197768 0.738180 0.052 Uiso 1 1 calc GR . . . .
C16 C 0.7146(2) 0.13960(15) 0.80042(15) 0.0316(3) Uani 1 1 d . . . . .
H16A H 0.686665 0.221179 0.853640 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.820047 0.112159 0.862178 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.619416 0.062653 0.767579 0.047 Uiso 1 1 calc GR . . . .
N1 N 0.43386(13) 0.35511(10) 0.33742(11) 0.0194(2) Uani 1 1 d . . . . .
N2 N 0.83491(13) 0.20230(11) 0.50342(11) 0.0199(2) Uani 1 1 d . . . . .
N3 N 0.61111(13) 0.22643(11) 0.57519(11) 0.0202(2) Uani 1 1 d . . . . .
H1 H 0.3220(18) 0.5004(14) 0.4186(14) 0.016(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.338(3) 2_666 ?
C1 N1 1.4003(16) . ?
C1 H1 0.964(14) . ?
C2 C3 1.3633(18) . ?
C2 C4 1.5232(17) . ?
C2 N1 1.4161(15) . ?
C3 N2 1.4209(16) . ?
C3 N3 1.4042(16) . ?
C4 C5 1.5485(18) . ?
C4 C7 1.5305(17) . ?
C4 C8 1.5410(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5430(17) . ?
C6 C9 1.5355(19) . ?
C6 C10 1.525(2) . ?
C6 N1 1.4811(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3300(19) . ?
C11 C15 1.4909(19) . ?
C11 N2 1.4313(16) . ?
C12 C16 1.4876(19) . ?
C12 N3 1.4188(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 N2 1.4602(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 N3 1.4536(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C1 C1 N1 125.55(15) 2_666 . ?
C1 C1 H1 121.2(8) 2_666 . ?
N1 C1 H1 113.2(8) . . ?
C3 C2 C4 130.08(11) . . ?
C3 C2 N1 122.15(11) . . ?
N1 C2 C4 107.09(10) . . ?
C2 C3 N2 126.52(11) . . ?
C2 C3 N3 126.19(11) . . ?
N3 C3 N2 107.12(10) . . ?
C2 C4 C5 99.01(10) . . ?
C2 C4 C7 115.29(10) . . ?
C2 C4 C8 112.42(10) . . ?
C7 C4 C5 109.64(10) . . ?
C7 C4 C8 110.22(11) . . ?
C8 C4 C5 109.65(11) . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 C4 107.55(10) . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
C9 C6 C5 112.04(11) . . ?
C10 C6 C5 111.33(11) . . ?
C10 C6 C9 109.09(12) . . ?
N1 C6 C5 101.79(10) . . ?
N1 C6 C9 112.83(11) . . ?
N1 C6 C10 109.62(11) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 130.63(13) . . ?
C12 C11 N2 109.33(11) . . ?
N2 C11 C15 120.03(12) . . ?
C11 C12 C16 130.31(13) . . ?
C11 C12 N3 109.26(11) . . ?
N3 C12 C16 120.42(12) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 N1 C2 123.85(10) . . ?
C1 N1 C6 120.96(10) . . ?
C2 N1 C6 111.99(9) . . ?
C3 N2 C11 106.52(10) . . ?
C3 N2 C13 117.33(10) . . ?
C11 N2 C13 114.93(10) . . ?
C3 N3 C12 107.61(10) . . ?
C3 N3 C14 120.74(10) . . ?
C12 N3 C14 120.83(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14A N1 0.98 2.45 2.9882(17) 114.0 . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aj1512
_database_code_depnum_ccdc_archive 'CCDC 2047113'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_audit_creation_date             2021-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H56 N6, 3(C F3 O3 S)'
_chemical_formula_sum            'C35 H56 F9 N6 O9 S3'
_chemical_formula_weight         972.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.2729(4)
_cell_length_b                   20.2466(7)
_cell_length_c                   19.5699(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.742(3)
_cell_angle_gamma                90
_cell_volume                     4461.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12116
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.7070
_cell_measurement_theta_min      2.8620
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3999
_reflns_number_total             4552
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.065
_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)+(0.0579P)²+9.2954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Same fragment restrains
{C5', C7', C8', C9', C10'} sigma for 1-2: 0.02, 1-3: 0.04
as
{C5, C7, C8, C9, C10}
3. Others
 Sof(C5')=Sof(H5'a)=Sof(H5'b)=Sof(C7')=Sof(H7'a)=Sof(H7'b)=Sof(H7'c)=Sof(C8')=
 Sof(H8'a)=Sof(H8'b)=Sof(H8'c)=Sof(C9')=Sof(H9'a)=Sof(H9'b)=Sof(H9'c)=Sof(C10')=
 Sof(H10d)=Sof(H10e)=Sof(H10f)=1-FVAR(1)
 Sof(C5)=Sof(H5a)=Sof(H5b)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=Sof(C8)=Sof(H8a)=
 Sof(H8b)=Sof(H8c)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=Sof(C10)=Sof(H10a)=
 Sof(H10b)=Sof(H10c)=FVAR(1)
 Fixed Sof: O4(0.5) O5(0.5) O6(0.5) F4(0.5) F5(0.5) F6(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C5'(H5'a,H5'b)
4.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C7'(H7'a,H7'b,H7'c), C8'(H8'a,H8'b,H8'c), C9'(H9'a,H9'b,H9'c), C10'(H10d,H10e,
 H10f), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,
 H16b,H16c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
N1 N 0.21026(14) 0.68408(8) 0.68870(8) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.43809(14) 0.60338(8) 0.79632(8) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.47955(14) 0.65340(8) 0.70272(8) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.21787(17) 0.74293(10) 0.72009(10) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.26144(16) 0.62175(9) 0.71595(10) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.39066(16) 0.62673(9) 0.73672(10) 0.0170(4) Uani 1 1 d . . . . .
C4 C 0.22766(19) 0.56765(10) 0.66093(11) 0.0253(5) Uani 1 1 d . . . . .
C5 C 0.1018(4) 0.5980(2) 0.6350(2) 0.0260(12) Uani 0.500(6) 1 d D . . A 1
H5A H 0.078846 0.581201 0.588702 0.031 Uiso 0.500(6) 1 calc R . . A 1
H5B H 0.039505 0.585316 0.666447 0.031 Uiso 0.500(6) 1 calc R . . A 1
C7 C 0.2067(8) 0.5025(4) 0.6969(4) 0.0371(18) Uani 0.500(6) 1 d D . . A 1
H7A H 0.175811 0.469911 0.663494 0.056 Uiso 0.500(6) 1 calc GR . . A 1
H7B H 0.148920 0.508934 0.732164 0.056 Uiso 0.500(6) 1 calc GR . . A 1
H7C H 0.281699 0.486476 0.718196 0.056 Uiso 0.500(6) 1 calc GR . . A 1
C8 C 0.3088(5) 0.5592(3) 0.6041(3) 0.0289(12) Uani 0.500(6) 1 d D . . A 1
H8A H 0.388235 0.547486 0.622829 0.043 Uiso 0.500(6) 1 calc GR . . A 1
H8B H 0.312955 0.600537 0.578343 0.043 Uiso 0.500(6) 1 calc GR . . A 1
H8C H 0.278842 0.523890 0.573667 0.043 Uiso 0.500(6) 1 calc GR . . A 1
C9 C -0.0059(4) 0.7038(3) 0.6582(2) 0.0252(11) Uani 0.500(6) 1 d D . . A 1
H9A H -0.073085 0.687962 0.629086 0.038 Uiso 0.500(6) 1 calc GR . . A 1
H9B H -0.000806 0.752015 0.654872 0.038 Uiso 0.500(6) 1 calc GR . . A 1
H9C H -0.017583 0.691259 0.705820 0.038 Uiso 0.500(6) 1 calc GR . . A 1
C10 C 0.1431(7) 0.7036(4) 0.5679(4) 0.0262(14) Uani 0.500(6) 1 d D . . A 1
H10A H 0.212165 0.682091 0.548980 0.039 Uiso 0.500(6) 1 calc GR . . A 1
H10B H 0.160718 0.750414 0.576102 0.039 Uiso 0.500(6) 1 calc GR . . A 1
H10C H 0.074651 0.699638 0.535321 0.039 Uiso 0.500(6) 1 calc GR . . A 1
C5' C 0.1679(4) 0.6049(2) 0.6023(2) 0.0225(11) Uani 0.500(6) 1 d D . . A 2
H5'A H 0.103313 0.578050 0.580416 0.027 Uiso 0.500(6) 1 calc R . . A 2
H5'B H 0.225910 0.615590 0.567520 0.027 Uiso 0.500(6) 1 calc R . . A 2
C7' C 0.1550(6) 0.5128(4) 0.6908(4) 0.0336(16) Uani 0.500(6) 1 d D . . A 2
H7'A H 0.082427 0.531362 0.708768 0.050 Uiso 0.500(6) 1 calc GR . . A 2
H7'B H 0.201633 0.491175 0.728001 0.050 Uiso 0.500(6) 1 calc GR . . A 2
H7'C H 0.133816 0.480369 0.655142 0.050 Uiso 0.500(6) 1 calc GR . . A 2
C8' C 0.3439(4) 0.5311(3) 0.6342(3) 0.0344(13) Uani 0.500(6) 1 d D . . A 2
H8'A H 0.319800 0.498280 0.599418 0.052 Uiso 0.500(6) 1 calc GR . . A 2
H8'B H 0.386360 0.509080 0.672636 0.052 Uiso 0.500(6) 1 calc GR . . A 2
H8'C H 0.396214 0.563796 0.614166 0.052 Uiso 0.500(6) 1 calc GR . . A 2
C9' C -0.0004(4) 0.6611(3) 0.6631(2) 0.0231(11) Uani 0.500(6) 1 d D . . A 2
H9'A H 0.007520 0.628503 0.699997 0.035 Uiso 0.500(6) 1 calc GR . . A 2
H9'B H -0.057581 0.645111 0.627571 0.035 Uiso 0.500(6) 1 calc GR . . A 2
H9'C H -0.028547 0.703047 0.681431 0.035 Uiso 0.500(6) 1 calc GR . . A 2
C10' C 0.1165(7) 0.7246(3) 0.5782(4) 0.0260(14) Uani 0.500(6) 1 d D . . A 2
H10D H 0.067299 0.710420 0.538226 0.039 Uiso 0.500(6) 1 calc GR . . A 2
H10E H 0.198220 0.731737 0.564776 0.039 Uiso 0.500(6) 1 calc GR . . A 2
H10F H 0.084872 0.765884 0.596088 0.039 Uiso 0.500(6) 1 calc GR . . A 2
C6 C 0.11534(18) 0.67124(10) 0.63349(10) 0.0219(4) Uani 1 1 d . . . . .
C11 C 0.55988(17) 0.61556(10) 0.80015(10) 0.0206(4) Uani 1 1 d . . . . .
C12 C 0.58515(17) 0.64694(10) 0.74131(10) 0.0194(4) Uani 1 1 d . . . . .
C13 C 0.37437(18) 0.56947(11) 0.85027(11) 0.0267(5) Uani 1 1 d . . . . .
H13A H 0.299417 0.592432 0.857350 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.423508 0.569687 0.892952 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.357828 0.523768 0.836349 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.47307(18) 0.68499(11) 0.63489(10) 0.0231(4) Uani 1 1 d . . . . .
H14A H 0.515152 0.657702 0.602512 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.510022 0.728765 0.638053 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.389734 0.689532 0.618940 0.035 Uiso 1 1 calc GR . . . .
C15 C 0.63838(19) 0.59535(12) 0.86000(11) 0.0282(5) Uani 1 1 d . . . . .
H15A H 0.720640 0.607519 0.851813 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.633084 0.547443 0.866321 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.613024 0.617805 0.901192 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.70015(17) 0.67059(11) 0.71571(11) 0.0243(4) Uani 1 1 d . . . . .
H16A H 0.763642 0.663342 0.750878 0.036 Uiso 1 1 calc GR . . . .
H16B H 0.694307 0.717836 0.705181 0.036 Uiso 1 1 calc GR . . . .
H16C H 0.718097 0.646146 0.674231 0.036 Uiso 1 1 calc GR . . . .
H1 H 0.182(2) 0.7749(12) 0.6973(11) 0.017(5) Uiso 1 1 d . . . . .
H2 H 0.2201(18) 0.6114(10) 0.7568(11) 0.013(5) Uiso 1 1 d . . . . .
S1 S 0.47546(5) 0.62520(3) 0.14112(3) 0.02948(16) Uani 1 1 d . . . . .
O1 O 0.36721(14) 0.66273(9) 0.14186(10) 0.0389(4) Uani 1 1 d . . . . .
O2 O 0.4698(2) 0.56297(10) 0.17620(10) 0.0523(5) Uani 1 1 d . . . . .
O3 O 0.58154(15) 0.66311(9) 0.15366(10) 0.0413(4) Uani 1 1 d . . . . .
C17 C 0.4818(3) 0.60094(12) 0.05184(12) 0.0384(6) Uani 1 1 d . . . . .
F1 F 0.3891(2) 0.56294(9) 0.03303(9) 0.0665(6) Uani 1 1 d . . . . .
F2 F 0.47967(17) 0.65309(8) 0.01069(8) 0.0524(4) Uani 1 1 d . . . . .
F3 F 0.58050(19) 0.56681(9) 0.04138(9) 0.0642(5) Uani 1 1 d . . . . .
S2 S 0.750000 0.87203(4) 0.000000 0.0350(2) Uani 1 2 d S T P . .
O4 O 0.8898(3) 0.88207(19) -0.00113(19) 0.0431(9) Uani 0.5 1 d . . . B -1
O5 O 0.7081(4) 0.89402(18) 0.05905(19) 0.0416(9) Uani 0.5 1 d . . . B -1
O6 O 0.7006(4) 0.88733(18) -0.06473(18) 0.0436(9) Uani 0.5 1 d . . . B -1
C18 C 0.750000 0.78244(16) 0.000000 0.0290(7) Uani 1 2 d S T P B .
F4 F 0.8061(3) 0.75795(16) 0.06017(16) 0.0464(8) Uani 0.5 1 d . . . B -1
F5 F 0.6366(2) 0.76344(14) 0.00585(16) 0.0385(7) Uani 0.5 1 d . . . B -1
F6 F 0.7940(3) 0.75239(15) -0.05031(17) 0.0463(8) Uani 0.5 1 d . . . B -1


_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
N1 C1 1.341(3) . ?
N1 C2 1.477(2) . ?
N1 C6 1.506(2) . ?
N2 C3 1.345(3) . ?
N2 C11 1.393(2) . ?
N2 C13 1.475(2) . ?
N3 C3 1.343(2) . ?
N3 C12 1.385(3) . ?
N3 C14 1.472(2) . ?
C1 C1 1.377(4) 7_566 ?
C1 H1 0.88(2) . ?
C2 C3 1.497(3) . ?
C2 C4 1.570(3) . ?
C2 H2 0.97(2) . ?
C4 C5 1.606(5) . ?
C4 C7 1.520(8) . ?
C4 C8 1.483(5) . ?
C4 C5' 1.505(5) . ?
C4 C7' 1.514(8) . ?
C4 C8' 1.614(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.491(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C6 1.613(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C6 1.488(8) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6 1.601(5) . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C9' C6 1.467(5) . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C10' C6 1.530(8) . ?
C11 C12 1.357(3) . ?
C11 C15 1.491(3) . ?
C12 C16 1.491(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S1 O1 1.4381(18) . ?
S1 O2 1.438(2) . ?
S1 O3 1.4323(18) . ?
S1 C17 1.820(2) . ?
C17 F1 1.335(3) . ?
C17 F2 1.327(3) . ?
C17 F3 1.334(3) . ?
S2 O4 1.591(3) . ?
S2 O5 1.345(3) . ?
S2 O6 1.394(3) . ?
S2 C18 1.814(3) . ?
C18 F4 1.400(3) . ?
C18 F5 1.345(3) . ?
C18 F6 1.278(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
C1 N1 C2 125.33(16) . . ?
C1 N1 C6 120.62(16) . . ?
C2 N1 C6 111.32(15) . . ?
C3 N2 C11 109.52(16) . . ?
C3 N2 C13 126.67(16) . . ?
C11 N2 C13 123.81(16) . . ?
C3 N3 C12 109.52(16) . . ?
C3 N3 C14 128.01(16) . . ?
C12 N3 C14 122.48(16) . . ?
N1 C1 C1 126.4(2) . 7_566 ?
N1 C1 H1 113.9(15) . . ?
C1 C1 H1 119.5(15) 7_566 . ?
N1 C2 C3 113.51(15) . . ?
N1 C2 C4 105.70(15) . . ?
N1 C2 H2 106.7(12) . . ?
C3 C2 C4 115.73(16) . . ?
C3 C2 H2 106.9(12) . . ?
C4 C2 H2 107.8(13) . . ?
N2 C3 C2 123.58(17) . . ?
N3 C3 N2 107.21(16) . . ?
N3 C3 C2 129.21(17) . . ?
C2 C4 C5 97.6(2) . . ?
C2 C4 C8' 111.6(2) . . ?
C7 C4 C2 109.0(3) . . ?
C7 C4 C5 108.9(4) . . ?
C8 C4 C2 117.2(2) . . ?
C8 C4 C5 112.0(3) . . ?
C8 C4 C7 111.2(4) . . ?
C5' C4 C2 105.0(2) . . ?
C5' C4 C7' 115.6(4) . . ?
C5' C4 C8' 108.8(3) . . ?
C7' C4 C2 111.4(4) . . ?
C7' C4 C8' 104.6(4) . . ?
C4 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 C4 107.3(3) . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
C4 C5' H5'A 110.3 . . ?
C4 C5' H5'B 110.3 . . ?
C4 C5' C6 106.9(3) . . ?
H5'A C5' H5'B 108.6 . . ?
C6 C5' H5'A 110.3 . . ?
C6 C5' H5'B 110.3 . . ?
C4 C7' H7'A 109.5 . . ?
C4 C7' H7'B 109.5 . . ?
C4 C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C4 C8' H8'A 109.5 . . ?
C4 C8' H8'B 109.5 . . ?
C4 C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C6 C9' H9'A 109.5 . . ?
C6 C9' H9'B 109.5 . . ?
C6 C9' H9'C 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C6 C10' H10D 109.5 . . ?
C6 C10' H10E 109.5 . . ?
C6 C10' H10F 109.5 . . ?
N1 C6 C9 107.3(2) . . ?
N1 C6 C5' 98.91(19) . . ?
N1 C6 C10' 110.8(3) . . ?
C5 C6 N1 103.1(2) . . ?
C5 C6 C9 108.2(3) . . ?
C10 C6 N1 111.8(4) . . ?
C10 C6 C5 118.7(4) . . ?
C10 C6 C9 107.2(3) . . ?
C9' C6 N1 110.8(2) . . ?
C9' C6 C5' 112.7(3) . . ?
C9' C6 C10' 114.6(4) . . ?
C10' C6 C5' 107.9(3) . . ?
N2 C11 C15 122.68(18) . . ?
C12 C11 N2 106.47(17) . . ?
C12 C11 C15 130.85(19) . . ?
N3 C12 C16 121.65(17) . . ?
C11 C12 N3 107.28(17) . . ?
C11 C12 C16 131.04(19) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 S1 C17 102.97(12) . . ?
O2 S1 O1 113.66(12) . . ?
O2 S1 C17 103.10(11) . . ?
O3 S1 O1 114.65(11) . . ?
O3 S1 O2 116.32(13) . . ?
O3 S1 C17 103.81(12) . . ?
F1 C17 S1 110.76(18) . . ?
F2 C17 S1 111.55(17) . . ?
F2 C17 F1 107.5(2) . . ?
F2 C17 F3 108.0(2) . . ?
F3 C17 S1 111.00(19) . . ?
F3 C17 F1 107.9(2) . . ?
O4 S2 C18 97.35(14) . . ?
O5 S2 O4 111.0(2) . . ?
O5 S2 O6 124.4(2) . . ?
O5 S2 C18 109.33(16) . . ?
O6 S2 O4 108.2(2) . . ?
O6 S2 C18 102.84(15) . . ?
F4 C18 S2 110.74(19) . . ?
F5 C18 S2 106.61(18) . . ?
F5 C18 F4 102.7(2) . . ?
F6 C18 S2 118.44(19) . . ?
F6 C18 F4 107.6(3) . . ?
F6 C18 F5 109.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aj1406
_database_code_depnum_ccdc_archive 'CCDC 2047114'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H56 N6, 4(C F3 O3 S)'
_chemical_formula_sum            'C36 H56 F12 N6 O12 S4'
_chemical_formula_weight         1121.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7027(3)
_cell_length_b                   13.3266(3)
_cell_length_c                   14.3241(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.044(2)
_cell_angle_gamma                90
_cell_volume                     2421.42(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16446
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      29.1040
_cell_measurement_theta_min      3.2190
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.848
_diffrn_ambient_temperature      101.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4515
_reflns_number_total             4938
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+1.6816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.45497(9) 0.39685(9) 0.41782(8) 0.0116(2) Uani 1 1 d . . . . .
N2 N 0.48241(9) 0.22198(9) 0.57324(8) 0.0139(2) Uani 1 1 d . . . . .
N3 N 0.34326(9) 0.30408(9) 0.61116(8) 0.0125(2) Uani 1 1 d . . . . .
C1 C 0.52886(11) 0.45498(10) 0.47988(9) 0.0136(3) Uani 1 1 d . . . . .
H1A H 0.588658 0.478805 0.444219 0.016 Uiso 1 1 calc R . . . .
H1B H 0.557254 0.411688 0.531444 0.016 Uiso 1 1 calc R . . . .
C2 C 0.39733(11) 0.32361(10) 0.44416(9) 0.0126(3) Uani 1 1 d . . . . .
C3 C 0.40683(10) 0.28545(10) 0.54167(9) 0.0117(3) Uani 1 1 d . . . . .
C4 C 0.33185(11) 0.27578(11) 0.36522(9) 0.0152(3) Uani 1 1 d . . . . .
C5 C 0.34791(12) 0.35181(11) 0.28536(9) 0.0164(3) Uani 1 1 d . . . . .
H5A H 0.354941 0.316016 0.225453 0.020 Uiso 1 1 calc R . . . .
H5B H 0.286815 0.397838 0.278407 0.020 Uiso 1 1 calc R . . . .
C6 C 0.44891(11) 0.41107(11) 0.31147(9) 0.0152(3) Uani 1 1 d . . . . .
C7 C 0.37606(13) 0.16981(11) 0.34636(10) 0.0198(3) Uani 1 1 d . . . . .
H7A H 0.450303 0.175160 0.331583 0.030 Uiso 1 1 calc GR . . . .
H7B H 0.335695 0.139305 0.293493 0.030 Uiso 1 1 calc GR . . . .
H7C H 0.370165 0.127917 0.402065 0.030 Uiso 1 1 calc GR . . . .
C8 C 0.21570(12) 0.26439(12) 0.38827(10) 0.0189(3) Uani 1 1 d . . . . .
H8A H 0.210877 0.221877 0.443708 0.028 Uiso 1 1 calc GR . . . .
H8B H 0.176161 0.233385 0.335198 0.028 Uiso 1 1 calc GR . . . .
H8C H 0.185976 0.330638 0.400620 0.028 Uiso 1 1 calc GR . . . .
C9 C 0.54938(12) 0.36502(12) 0.27581(10) 0.0212(3) Uani 1 1 d . . . . .
H9A H 0.610874 0.401580 0.302336 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.547536 0.369515 0.207451 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.554162 0.294441 0.294763 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.44140(12) 0.52163(11) 0.28536(10) 0.0185(3) Uani 1 1 d . . . . .
H10A H 0.380231 0.551573 0.313621 0.028 Uiso 1 1 calc GR . . . .
H10B H 0.433480 0.528216 0.217204 0.028 Uiso 1 1 calc GR . . . .
H10C H 0.505670 0.556296 0.308426 0.028 Uiso 1 1 calc GR . . . .
C11 C 0.37847(11) 0.24954(10) 0.68887(9) 0.0152(3) Uani 1 1 d . . . . .
C12 C 0.46482(11) 0.19740(11) 0.66470(10) 0.0158(3) Uani 1 1 d . . . . .
C13 C 0.56751(11) 0.17879(12) 0.52054(11) 0.0202(3) Uani 1 1 d . . . . .
H13A H 0.550878 0.108714 0.505148 0.030 Uiso 1 1 calc GR . . . .
H13B H 0.633894 0.181839 0.558546 0.030 Uiso 1 1 calc GR . . . .
H13C H 0.574552 0.216994 0.462742 0.030 Uiso 1 1 calc GR . . . .
C14 C 0.24788(11) 0.36681(11) 0.60664(10) 0.0178(3) Uani 1 1 d . . . . .
H14A H 0.185388 0.323857 0.608262 0.027 Uiso 1 1 calc GR . . . .
H14B H 0.244819 0.405681 0.548475 0.027 Uiso 1 1 calc GR . . . .
H14C H 0.249875 0.412712 0.660155 0.027 Uiso 1 1 calc GR . . . .
C15 C 0.32247(13) 0.25025(12) 0.77751(10) 0.0234(3) Uani 1 1 d . . . . .
H15A H 0.300252 0.318866 0.791256 0.035 Uiso 1 1 calc GR . . . .
H15B H 0.369895 0.225702 0.828679 0.035 Uiso 1 1 calc GR . . . .
H15C H 0.260380 0.206668 0.770958 0.035 Uiso 1 1 calc GR . . . .
C16 C 0.52857(13) 0.12008(12) 0.71698(11) 0.0247(3) Uani 1 1 d . . . . .
H16A H 0.514601 0.054045 0.688876 0.037 Uiso 1 1 calc GR . . . .
H16B H 0.509449 0.119214 0.782362 0.037 Uiso 1 1 calc GR . . . .
H16C H 0.603633 0.136059 0.714134 0.037 Uiso 1 1 calc GR . . . .
S1 S 0.21351(3) 0.61737(3) 0.44262(2) 0.01629(9) Uani 1 1 d . . . . .
O1 O 0.22111(10) 0.51197(8) 0.41973(8) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.25108(9) 0.64225(9) 0.53636(7) 0.0240(2) Uani 1 1 d . . . . .
O3 O 0.24885(8) 0.68359(8) 0.37092(7) 0.0214(2) Uani 1 1 d . . . . .
C17 C 0.07111(12) 0.64087(12) 0.44168(11) 0.0233(3) Uani 1 1 d . . . . .
F1 F 0.02942(8) 0.60106(9) 0.51635(8) 0.0402(3) Uani 1 1 d . . . . .
F2 F 0.02181(8) 0.60123(9) 0.36612(7) 0.0390(3) Uani 1 1 d . . . . .
F3 F 0.04982(8) 0.73827(8) 0.44170(9) 0.0401(3) Uani 1 1 d . . . . .
S2 S 0.25166(3) 0.03902(3) 0.59820(2) 0.01600(9) Uani 1 1 d . . . . .
O4 O 0.25887(9) -0.00548(8) 0.68998(7) 0.0251(2) Uani 1 1 d . . . . .
O5 O 0.34793(9) 0.03715(8) 0.54889(8) 0.0243(2) Uani 1 1 d . . . . .
O6 O 0.19443(9) 0.13244(8) 0.59162(8) 0.0241(2) Uani 1 1 d . . . . .
C18 C 0.16652(12) -0.04734(11) 0.53023(10) 0.0188(3) Uani 1 1 d . . . . .
F4 F 0.21000(7) -0.13832(7) 0.52760(6) 0.0244(2) Uani 1 1 d . . . . .
F5 F 0.07283(7) -0.05697(7) 0.56715(7) 0.0289(2) Uani 1 1 d . . . . .
F6 F 0.15047(8) -0.01593(8) 0.44222(6) 0.0340(2) 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
N1 C1 1.4773(17) . ?
N1 C2 1.2887(18) . ?
N1 C6 1.5330(17) . ?
N2 C3 1.3400(18) . ?
N2 C12 1.3800(18) . ?
N2 C13 1.4685(18) . ?
N3 C3 1.3379(18) . ?
N3 C11 1.3837(18) . ?
N3 C14 1.4706(18) . ?
C1 C1 1.534(3) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.4852(18) . ?
C2 C4 1.5089(19) . ?
C4 C5 1.5497(19) . ?
C4 C7 1.549(2) . ?
C4 C8 1.537(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5358(19) . ?
C6 C9 1.528(2) . ?
C6 C10 1.522(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.359(2) . ?
C11 C15 1.488(2) . ?
C12 C16 1.488(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S1 O1 1.4467(11) . ?
S1 O2 1.4397(11) . ?
S1 O3 1.4436(11) . ?
S1 C17 1.8351(16) . ?
C17 F1 1.3289(19) . ?
C17 F2 1.3306(19) . ?
C17 F3 1.3260(19) . ?
S2 O4 1.4408(11) . ?
S2 O5 1.4445(11) . ?
S2 O6 1.4422(11) . ?
S2 C18 1.8249(15) . ?
C18 F4 1.3337(18) . ?
C18 F5 1.3339(17) . ?
C18 F6 1.3337(17) . ?

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
C1 N1 C6 122.00(11) . . ?
C2 N1 C1 125.01(11) . . ?
C2 N1 C6 112.65(11) . . ?
C3 N2 C12 108.73(12) . . ?
C3 N2 C13 127.42(12) . . ?
C12 N2 C13 123.76(12) . . ?
C3 N3 C11 108.60(11) . . ?
C3 N3 C14 126.95(12) . . ?
C11 N3 C14 124.37(12) . . ?
N1 C1 C1 109.58(14) . 3_666 ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C1 C1 H1A 109.8 3_666 . ?
C1 C1 H1B 109.8 3_666 . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 121.03(12) . . ?
N1 C2 C4 113.56(12) . . ?
C3 C2 C4 125.04(12) . . ?
N2 C3 C2 123.68(12) . . ?
N3 C3 N2 108.42(12) . . ?
N3 C3 C2 127.88(12) . . ?
C2 C4 C5 100.84(11) . . ?
C2 C4 C7 108.98(12) . . ?
C2 C4 C8 112.21(11) . . ?
C7 C4 C5 113.85(12) . . ?
C8 C4 C5 112.88(12) . . ?
C8 C4 C7 107.98(12) . . ?
C4 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 C4 107.30(11) . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
N1 C6 C5 100.12(10) . . ?
C9 C6 N1 106.48(11) . . ?
C9 C6 C5 114.44(12) . . ?
C10 C6 N1 111.29(11) . . ?
C10 C6 C5 113.41(12) . . ?
C10 C6 C9 110.43(12) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C15 122.29(13) . . ?
C12 C11 N3 107.13(12) . . ?
C12 C11 C15 130.52(13) . . ?
N2 C12 C16 122.07(13) . . ?
C11 C12 N2 107.10(12) . . ?
C11 C12 C16 130.62(14) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 S1 C17 103.98(7) . . ?
O2 S1 O1 114.35(7) . . ?
O2 S1 O3 114.99(7) . . ?
O2 S1 C17 104.20(7) . . ?
O3 S1 O1 113.91(7) . . ?
O3 S1 C17 103.54(7) . . ?
F1 C17 S1 111.15(11) . . ?
F1 C17 F2 107.80(13) . . ?
F2 C17 S1 111.06(11) . . ?
F3 C17 S1 111.59(11) . . ?
F3 C17 F1 107.49(14) . . ?
F3 C17 F2 107.55(14) . . ?
O4 S2 O5 115.12(7) . . ?
O4 S2 O6 114.99(7) . . ?
O4 S2 C18 103.55(7) . . ?
O5 S2 C18 102.80(7) . . ?
O6 S2 O5 114.82(7) . . ?
O6 S2 C18 103.13(7) . . ?
F4 C18 S2 110.72(10) . . ?
F4 C18 F5 107.66(12) . . ?
F4 C18 F6 107.54(12) . . ?
F5 C18 S2 111.42(10) . . ?
F6 C18 S2 111.27(11) . . ?
F6 C18 F5 108.07(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A O2 0.99 2.60 3.1010(17) 111.3 3_666 yes
C5 H5A O3 0.99 2.56 3.3550(17) 137.0 2_545 yes
C9 H9B O6 0.98 2.56 3.2974(18) 131.8 4_665 yes
C10 H10A O3 0.98 2.59 3.5301(19) 161.2 . yes
C10 H10B F6 0.98 2.54 3.4403(17) 153.1 2 yes
C13 H13A O5 0.98 2.48 3.2462(18) 135.1 3_656 yes
C13 H13B O3 0.98 2.51 3.2920(19) 136.7 3_666 yes
C13 H13B F4 0.98 2.46 2.9935(17) 113.8 3_656 yes
C14 H14A O6 0.98 2.57 3.2012(19) 122.6 . yes
C14 H14B O1 0.98 2.33 3.3059(18) 172.2 . yes
C14 H14C O4 0.98 2.42 3.3790(18) 167.5 2_556 yes
C15 H15A O4 0.98 2.48 3.454(2) 174.6 2_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AJ0381
_database_code_depnum_ccdc_archive 'CCDC 2047111'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2022-09-21 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         'C32 H56 N6'
_chemical_formula_sum            'C32 H56 N6'
_chemical_formula_weight         524.82

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.9568(4)
_cell_length_b                   18.1921(10)
_cell_length_c                   11.2323(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.697(6)
_cell_angle_gamma                90
_cell_volume                     1548.94(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4203
_cell_measurement_theta_min      2.9040
_cell_measurement_theta_max      28.5510

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10872
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.781
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3153
_reflns_number_gt                2537
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0405P)²+0.8136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3153
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
N1 N 0.53876(16) 0.39807(7) 0.48425(11) 0.0189(3) Uani 1 1 d . . . . .
N2 N 0.61924(17) 0.38920(7) 0.75412(12) 0.0227(3) Uani 1 1 d . . . . .
N3 N 0.91848(17) 0.38346(7) 0.77923(12) 0.0246(3) Uani 1 1 d . . . . .
C1 C 0.44939(19) 0.46449(8) 0.50291(14) 0.0185(3) Uani 1 1 d . . . . .
H1A H 0.428816 0.461717 0.585399 0.022 Uiso 1 1 calc R U . . .
H1B H 0.332732 0.466763 0.438332 0.022 Uiso 1 1 calc R U . . .
C2 C 0.70822(19) 0.37968(8) 0.56328(14) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.81285(19) 0.34771(8) 0.48174(14) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.74682(19) 0.38206(8) 0.68895(14) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.4936(2) 0.35997(8) 0.36283(14) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.6593(2) 0.31219(8) 0.37875(14) 0.0216(3) Uani 1 1 d . . . . .
H5A H 0.688357 0.309911 0.299164 0.026 Uiso 1 1 calc R U . . .
H5B H 0.638058 0.261548 0.403095 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9479(2) 0.28924(9) 0.54492(16) 0.0270(4) Uani 1 1 d . . . . .
H7A H 1.040593 0.311546 0.613825 0.040 Uiso 1 1 calc R U . . .
H7B H 1.000417 0.268476 0.483937 0.040 Uiso 1 1 calc R U . . .
H7C H 0.889531 0.250135 0.577605 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4607(2) 0.41271(9) 0.25158(14) 0.0268(4) Uani 1 1 d . . . . .
H9A H 0.363310 0.445899 0.250566 0.040 Uiso 1 1 calc R U . . .
H9B H 0.430280 0.384397 0.173694 0.040 Uiso 1 1 calc R U . . .
H9C H 0.567622 0.441521 0.259382 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8879(2) 0.39168(9) 0.89794(15) 0.0283(4) Uani 1 1 d . . . . .
C13 C 0.4719(2) 0.33751(9) 0.71852(16) 0.0266(4) Uani 1 1 d . . . . .
H13A H 0.405820 0.344421 0.630139 0.040 Uiso 1 1 calc R U . . .
H13B H 0.393782 0.346332 0.769757 0.040 Uiso 1 1 calc R U . . .
H13C H 0.517155 0.287099 0.731797 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7165(2) 0.39344(9) 0.88337(15) 0.0279(4) Uani 1 1 d . . . . .
C10 C 0.3303(2) 0.31224(9) 0.34569(16) 0.0282(4) Uani 1 1 d . . . . .
H10A H 0.348441 0.279755 0.418109 0.042 Uiso 1 1 calc R U . . .
H10B H 0.309770 0.282566 0.269790 0.042 Uiso 1 1 calc R U . . .
H10C H 0.227656 0.343759 0.338165 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9016(2) 0.40736(9) 0.42441(16) 0.0257(4) Uani 1 1 d . . . . .
H8A H 0.821482 0.449300 0.398534 0.038 Uiso 1 1 calc R U . . .
H8B H 0.929091 0.387235 0.351557 0.038 Uiso 1 1 calc R U . . .
H8C H 1.010758 0.423534 0.486640 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0430(2) 0.43678(10) 0.75661(17) 0.0318(4) Uani 1 1 d . . . . .
H14A H 1.064095 0.425553 0.677030 0.048 Uiso 1 1 calc R U . . .
H14B H 1.154530 0.434127 0.824495 0.048 Uiso 1 1 calc R U . . .
H14C H 0.993623 0.486374 0.753145 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6214(3) 0.40196(11) 0.97787(17) 0.0396(5) Uani 1 1 d . . . . .
H15A H 0.543235 0.444783 0.956748 0.059 Uiso 1 1 calc R U . . .
H15B H 0.707044 0.408969 1.060680 0.059 Uiso 1 1 calc R U . . .
H15C H 0.551311 0.357747 0.978449 0.059 Uiso 1 1 calc R U . . .
C16 C 1.0406(3) 0.39597(11) 1.01372(17) 0.0416(5) Uani 1 1 d . . . . .
H16A H 1.121515 0.355090 1.015291 0.062 Uiso 1 1 calc R U . . .
H16B H 0.998409 0.392959 1.086942 0.062 Uiso 1 1 calc R U . . .
H16C H 1.102619 0.442672 1.015198 0.062 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
N1 C2 1.4108(19) . ?
N1 C1 1.4491(18) . ?
N1 C6 1.4736(19) . ?
N2 C11 1.425(2) . ?
N2 C3 1.4265(19) . ?
N2 C13 1.461(2) . ?
N3 C3 1.4326(19) . ?
N3 C12 1.434(2) . ?
N3 C14 1.463(2) . ?
C1 C1 1.534(3) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.351(2) . ?
C2 C4 1.528(2) . ?
C4 C7 1.525(2) . ?
C4 C8 1.539(2) . ?
C4 C5 1.546(2) . ?
C6 C10 1.526(2) . ?
C6 C9 1.533(2) . ?
C6 C5 1.543(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 C11 1.324(3) . ?
C12 C16 1.488(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 C15 1.487(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C2 N1 C1 121.59(12) . . ?
C2 N1 C6 112.84(11) . . ?
C1 N1 C6 122.26(12) . . ?
C11 N2 C3 106.09(13) . . ?
C11 N2 C13 117.12(13) . . ?
C3 N2 C13 115.99(12) . . ?
C3 N3 C12 105.39(13) . . ?
C3 N3 C14 116.04(13) . . ?
C12 N3 C14 114.05(13) . . ?
N1 C1 C1 114.14(14) . 3_666 ?
N1 C1 H1A 108.7 . . ?
C1 C1 H1A 108.7 3_666 . ?
N1 C1 H1B 108.7 . . ?
C1 C1 H1B 108.7 3_666 . ?
H1A C1 H1B 107.6 . . ?
C3 C2 N1 121.34(13) . . ?
C3 C2 C4 130.27(13) . . ?
N1 C2 C4 107.69(12) . . ?
C7 C4 C2 114.95(13) . . ?
C7 C4 C8 109.78(12) . . ?
C2 C4 C8 112.67(12) . . ?
C7 C4 C5 109.97(13) . . ?
C2 C4 C5 99.03(11) . . ?
C8 C4 C5 109.91(13) . . ?
C2 C3 N2 124.60(13) . . ?
C2 C3 N3 127.24(14) . . ?
N2 C3 N3 108.01(12) . . ?
N1 C6 C10 110.06(12) . . ?
N1 C6 C9 113.15(12) . . ?
C10 C6 C9 108.99(13) . . ?
N1 C6 C5 101.44(11) . . ?
C10 C6 C5 111.03(13) . . ?
C9 C6 C5 112.02(13) . . ?
C6 C5 C4 107.71(12) . . ?
C6 C5 H5A 110.2 . . ?
C4 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 N3 110.31(14) . . ?
C11 C12 C16 130.08(17) . . ?
N3 C12 C16 119.60(16) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C11 N2 110.16(15) . . ?
C12 C11 C15 130.01(17) . . ?
N2 C11 C15 119.77(16) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A N2 0.99 2.43 3.057(2) 121.1 . yes
C13 H13A N1 0.98 2.41 3.045(2) 122.0 . yes

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_AJ1408
_database_code_depnum_ccdc_archive 'CCDC 2047112'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2022-09-21 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         'C32 H56 N6, 2(C F3 O3 S), 2(C4 H8 O)'
_chemical_formula_sum            'C42 H72 F6 N6 O8 S2'
_chemical_formula_weight         967.17

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

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

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

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

_cell_length_a                   10.2368(4)
_cell_length_b                   11.7148(5)
_cell_length_c                   20.4531(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.856(3)
_cell_angle_gamma                90
_cell_volume                     2449.73(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6110
_cell_measurement_theta_min      2.6390
_cell_measurement_theta_max      28.9370

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.186
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18267
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.646
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5003
_reflns_number_gt                4046
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.1032P)²+1.1851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5003
_refine_ls_number_parameters     424
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.018
_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
N1 N 0.66147(15) 0.56378(14) 0.47871(7) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.66942(15) 0.64562(14) 0.61770(8) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.54053(16) 0.78398(14) 0.58714(8) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.5580(2) 0.4878(2) 0.48887(11) 0.0340(5) Uani 1 1 d . . . . .
C2 C 0.64393(19) 0.68413(17) 0.49385(9) 0.0231(4) Uani 1 1 d . . . . .
H2 H 0.565879 0.712737 0.467412 0.028 Uiso 1 1 calc R U . . .
C3 C 0.62025(18) 0.70246(17) 0.56511(9) 0.0223(4) Uani 1 1 d . . . . .
C4 C 0.7678(2) 0.74402(18) 0.46883(10) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.73332(18) 0.55262(17) 0.41697(9) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.7804(3) 0.6749(2) 0.40526(14) 0.0276(8) Uani 0.789(8) 1 d D . P A 1
H5A H 0.726652 0.710422 0.369167 0.033 Uiso 0.789(8) 1 calc R U P A 1
H5B H 0.872637 0.674082 0.392874 0.033 Uiso 0.789(8) 1 calc R U P A 1
C7 C 0.8825(6) 0.7350(4) 0.5158(3) 0.0309(10) Uani 0.789(8) 1 d D . P A 1
H7A H 0.902066 0.654305 0.524470 0.046 Uiso 0.789(8) 1 calc R U P A 1
H7B H 0.862960 0.773051 0.556874 0.046 Uiso 0.789(8) 1 calc R U P A 1
H7C H 0.958347 0.771551 0.497222 0.046 Uiso 0.789(8) 1 calc R U P A 1
C8 C 0.7352(4) 0.8706(4) 0.4529(2) 0.0342(9) Uani 0.789(8) 1 d D . P A 1
H8A H 0.717287 0.911163 0.493435 0.051 Uiso 0.789(8) 1 calc R U P A 1
H8B H 0.658031 0.874379 0.422669 0.051 Uiso 0.789(8) 1 calc R U P A 1
H8C H 0.809695 0.906384 0.432645 0.051 Uiso 0.789(8) 1 calc R U P A 1
C9 C 0.6403(3) 0.5143(4) 0.35930(14) 0.0347(9) Uani 0.789(8) 1 d D . P A 1
H9A H 0.609139 0.436759 0.367406 0.052 Uiso 0.789(8) 1 calc R U P A 1
H9B H 0.687250 0.515457 0.318701 0.052 Uiso 0.789(8) 1 calc R U P A 1
H9C H 0.565504 0.566509 0.355205 0.052 Uiso 0.789(8) 1 calc R U P A 1
C10 C 0.8421(4) 0.4658(4) 0.42702(19) 0.0325(9) Uani 0.789(8) 1 d D . P A 1
H10A H 0.905330 0.493029 0.461080 0.049 Uiso 0.789(8) 1 calc R U P A 1
H10B H 0.886175 0.455510 0.385979 0.049 Uiso 0.789(8) 1 calc R U P A 1
H10C H 0.805280 0.392822 0.440510 0.049 Uiso 0.789(8) 1 calc R U P A 1
C5' C 0.8455(12) 0.6421(10) 0.4319(6) 0.031(3) Uani 0.211(8) 1 d D . P A 2
H5C H 0.882711 0.669962 0.391060 0.037 Uiso 0.211(8) 1 calc R U P A 2
H5D H 0.916402 0.609408 0.460769 0.037 Uiso 0.211(8) 1 calc R U P A 2
C7' C 0.883(2) 0.7772(17) 0.5282(9) 0.029(4) Uani 0.211(8) 1 d D . P A 2
H7D H 0.963220 0.800785 0.508162 0.044 Uiso 0.211(8) 1 calc R U P A 2
H7E H 0.900253 0.710153 0.555955 0.044 Uiso 0.211(8) 1 calc R U P A 2
H7F H 0.850670 0.839726 0.554947 0.044 Uiso 0.211(8) 1 calc R U P A 2
C8' C 0.7550(18) 0.8453(16) 0.4296(9) 0.043(4) Uani 0.211(8) 1 d D . P A 2
H8D H 0.681399 0.836395 0.397464 0.065 Uiso 0.211(8) 1 calc R U P A 2
H8E H 0.835655 0.857588 0.406687 0.065 Uiso 0.211(8) 1 calc R U P A 2
H8F H 0.739154 0.910962 0.457765 0.065 Uiso 0.211(8) 1 calc R U P A 2
C9' C 0.6623(14) 0.5826(17) 0.3543(6) 0.047(4) Uani 0.211(8) 1 d D . P A 2
H9D H 0.575816 0.546553 0.352488 0.070 Uiso 0.211(8) 1 calc R U P A 2
H9E H 0.712000 0.555284 0.317638 0.070 Uiso 0.211(8) 1 calc R U P A 2
H9F H 0.652297 0.665623 0.351326 0.070 Uiso 0.211(8) 1 calc R U P A 2
C10' C 0.7943(15) 0.4343(13) 0.4126(8) 0.035(3) Uani 0.211(8) 1 d D . P A 2
H10D H 0.839643 0.415225 0.454562 0.052 Uiso 0.211(8) 1 calc R U P A 2
H10E H 0.857015 0.433664 0.377955 0.052 Uiso 0.211(8) 1 calc R U P A 2
H10F H 0.725549 0.377831 0.402619 0.052 Uiso 0.211(8) 1 calc R U P A 2
C11 C 0.53956(19) 0.77823(18) 0.65518(10) 0.0274(4) Uani 1 1 d . . . . .
C12 C 0.61920(19) 0.69147(18) 0.67414(9) 0.0251(4) Uani 1 1 d . . . . .
C13 C 0.7582(2) 0.54769(18) 0.62049(10) 0.0304(5) Uani 1 1 d . . . . .
H13A H 0.781940 0.527717 0.576092 0.046 Uiso 1 1 calc R U . . .
H13B H 0.714783 0.482527 0.640184 0.046 Uiso 1 1 calc R U . . .
H13C H 0.837345 0.567235 0.647064 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4603(2) 0.8650(2) 0.54865(11) 0.0364(5) Uani 1 1 d . . . . .
H14A H 0.473535 0.853316 0.501996 0.055 Uiso 1 1 calc R U . . .
H14B H 0.485672 0.943041 0.560986 0.055 Uiso 1 1 calc R U . . .
H14C H 0.367957 0.853016 0.557128 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4628(2) 0.8598(2) 0.69366(12) 0.0420(6) Uani 1 1 d . . . . .
H15A H 0.470269 0.838692 0.740072 0.063 Uiso 1 1 calc R U . . .
H15B H 0.370735 0.857133 0.678134 0.063 Uiso 1 1 calc R U . . .
H15C H 0.496836 0.937168 0.688157 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6540(2) 0.6446(2) 0.74043(10) 0.0346(5) Uani 1 1 d . . . . .
H16A H 0.605884 0.686191 0.773160 0.052 Uiso 1 1 calc R U . . .
H16B H 0.748168 0.653299 0.750092 0.052 Uiso 1 1 calc R U . . .
H16C H 0.630708 0.563519 0.741663 0.052 Uiso 1 1 calc R U . . .
H1 H 0.581(3) 0.405(2) 0.4836(12) 0.039(7) Uiso 1 1 d . . . . .
S1 S 0.3337(4) 0.8340(4) 0.3536(2) 0.0385(8) Uani 0.697(4) 1 d D U P B 1
O1 O 0.3753(3) 0.9304(3) 0.39340(13) 0.0571(9) Uani 0.697(4) 1 d D U P B 1
O2 O 0.4178(3) 0.7370(3) 0.36104(15) 0.0508(9) Uani 0.697(4) 1 d D U P B 1
O3 O 0.2925(8) 0.8616(4) 0.2878(2) 0.0401(11) Uani 0.697(4) 1 d D U P B 1
C17 C 0.1860(5) 0.7890(5) 0.3917(3) 0.0346(12) Uani 0.697(4) 1 d D U P B 1
F1 F 0.2110(7) 0.7571(8) 0.4530(4) 0.0540(16) Uani 0.697(4) 1 d D U P B 1
F2 F 0.0963(3) 0.8712(2) 0.39150(15) 0.0562(8) Uani 0.697(4) 1 d D U P B 1
F3 F 0.1314(3) 0.7016(2) 0.35978(13) 0.0545(7) Uani 0.697(4) 1 d D U P B 1
S1' S 0.3390(8) 0.8245(7) 0.3474(4) 0.0276(12) Uani 0.303(4) 1 d D U P B 2
O1' O 0.4395(6) 0.8565(7) 0.3907(3) 0.0501(18) Uani 0.303(4) 1 d D U P B 2
O2' O 0.3477(8) 0.7020(5) 0.3287(4) 0.0556(18) Uani 0.303(4) 1 d D U P B 2
O3' O 0.2981(18) 0.8954(11) 0.2952(6) 0.048(3) Uani 0.303(4) 1 d D U P B 2
C17' C 0.1961(13) 0.8136(12) 0.3974(8) 0.050(4) Uani 0.303(4) 1 d D U P B 2
F1' F 0.213(2) 0.7397(19) 0.4458(9) 0.065(4) Uani 0.303(4) 1 d D U P B 2
F2' F 0.1747(9) 0.9169(6) 0.4237(4) 0.085(3) Uani 0.303(4) 1 d D U P B 2
F3' F 0.0885(7) 0.7840(11) 0.3628(4) 0.089(3) Uani 0.303(4) 1 d D U P B 2
O4 O 0.92779(17) 0.77219(15) 0.69390(10) 0.0465(5) Uani 1 1 d . . . C 2
C18 C 1.0647(2) 0.7901(2) 0.68502(13) 0.0434(6) Uani 1 1 d . . . C 2
H18A H 1.083411 0.782857 0.638179 0.052 Uiso 1 1 calc R U . C 2
H18B H 1.117573 0.732824 0.710184 0.052 Uiso 1 1 calc R U . C 2
C19 C 1.0979(3) 0.9102(2) 0.70957(14) 0.0484(6) Uani 1 1 d . . . C 2
H19A H 1.172643 0.908626 0.742201 0.058 Uiso 1 1 calc R U . C 2
H19B H 1.119962 0.960657 0.672892 0.058 Uiso 1 1 calc R U . C 2
C20 C 0.9744(2) 0.9506(2) 0.74054(13) 0.0428(6) Uani 1 1 d . . . C 2
H20A H 0.977601 0.934421 0.788100 0.051 Uiso 1 1 calc R U . C 2
H20B H 0.960239 1.033343 0.733441 0.051 Uiso 1 1 calc R U . C 2
C21 C 0.8703(3) 0.8812(2) 0.70476(15) 0.0514(7) Uani 1 1 d . . . C 2
H21A H 0.792625 0.873422 0.731399 0.062 Uiso 1 1 calc R U . C 2
H21B H 0.843139 0.917792 0.662609 0.062 Uiso 1 1 calc R U . 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
N1 C1 1.408(3) . ?
N1 C2 1.457(2) . ?
N1 C6 1.498(2) . ?
N2 C3 1.342(3) . ?
N2 C12 1.394(2) . ?
N2 C13 1.463(3) . ?
N3 C3 1.348(2) . ?
N3 C11 1.394(3) . ?
N3 C14 1.459(3) . ?
C1 C1 1.323(4) 3_666 ?
C1 H1 1.01(3) . ?
C2 C3 1.505(3) . ?
C2 C4 1.558(3) . ?
C2 H2 1.0000 . ?
C4 C8' 1.435(18) . ?
C4 C7 1.484(6) . ?
C4 C5 1.542(3) . ?
C4 C8 1.551(5) . ?
C4 C5' 1.640(10) . ?
C4 C7' 1.692(17) . ?
C6 C9' 1.484(13) . ?
C6 C10 1.514(4) . ?
C6 C10' 1.525(14) . ?
C6 C5 1.534(3) . ?
C6 C9 1.545(4) . ?
C6 C5' 1.573(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5' H5C 0.9900 . ?
C5' H5D 0.9900 . ?
C7' H7D 0.9800 . ?
C7' H7E 0.9800 . ?
C7' H7F 0.9800 . ?
C8' H8D 0.9800 . ?
C8' H8E 0.9800 . ?
C8' H8F 0.9800 . ?
C9' H9D 0.9800 . ?
C9' H9E 0.9800 . ?
C9' H9F 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C12 1.348(3) . ?
C11 C15 1.487(3) . ?
C12 C16 1.489(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S1 O2 1.429(5) . ?
S1 O3 1.429(5) . ?
S1 O1 1.443(5) . ?
S1 C17 1.813(5) . ?
C17 F1 1.321(7) . ?
C17 F3 1.324(6) . ?
C17 F2 1.331(6) . ?
S1' O1' 1.375(9) . ?
S1' O3' 1.401(11) . ?
S1' O2' 1.489(10) . ?
S1' C17' 1.829(12) . ?
C17' F1' 1.320(14) . ?
C17' F3' 1.326(14) . ?
C17' F2' 1.347(13) . ?
O4 C21 1.428(3) . ?
O4 C18 1.438(3) . ?
C18 C19 1.527(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.502(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
C1 N1 C2 118.65(16) . . ?
C1 N1 C6 118.29(16) . . ?
C2 N1 C6 109.55(14) . . ?
C3 N2 C12 109.48(16) . . ?
C3 N2 C13 128.91(16) . . ?
C12 N2 C13 121.58(16) . . ?
C3 N3 C11 109.52(16) . . ?
C3 N3 C14 127.87(17) . . ?
C11 N3 C14 122.56(17) . . ?
C1 C1 N1 127.4(3) 3_666 . ?
C1 C1 H1 117.9(15) 3_666 . ?
N1 C1 H1 114.2(15) . . ?
N1 C2 C3 111.82(15) . . ?
N1 C2 C4 104.77(15) . . ?
C3 C2 C4 115.28(16) . . ?
N1 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C4 C2 H2 108.2 . . ?
N2 C3 N3 107.02(16) . . ?
N2 C3 C2 129.31(17) . . ?
N3 C3 C2 123.66(17) . . ?
C7 C4 C5 114.3(3) . . ?
C7 C4 C8 111.1(3) . . ?
C5 C4 C8 110.6(2) . . ?
C8' C4 C2 120.2(8) . . ?
C7 C4 C2 112.7(3) . . ?
C5 C4 C2 98.28(17) . . ?
C8 C4 C2 109.2(2) . . ?
C8' C4 C5' 112.1(8) . . ?
C2 C4 C5' 104.2(4) . . ?
C8' C4 C7' 104.7(10) . . ?
C2 C4 C7' 114.5(7) . . ?
C5' C4 C7' 99.4(8) . . ?
C9' C6 N1 117.9(6) . . ?
N1 C6 C10 109.4(2) . . ?
C9' C6 C10' 110.4(8) . . ?
N1 C6 C10' 110.4(5) . . ?
N1 C6 C5 102.78(16) . . ?
C10 C6 C5 114.4(2) . . ?
N1 C6 C9 111.03(17) . . ?
C10 C6 C9 109.3(2) . . ?
C5 C6 C9 109.8(2) . . ?
C9' C6 C5' 109.3(8) . . ?
N1 C6 C5' 99.4(4) . . ?
C10' C6 C5' 108.7(7) . . ?
C6 C5 C4 108.58(19) . . ?
C6 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C5' C4 102.0(6) . . ?
C6 C5' H5C 111.4 . . ?
C4 C5' H5C 111.4 . . ?
C6 C5' H5D 111.4 . . ?
C4 C5' H5D 111.4 . . ?
H5C C5' H5D 109.2 . . ?
C4 C7' H7D 109.5 . . ?
C4 C7' H7E 109.5 . . ?
H7D C7' H7E 109.5 . . ?
C4 C7' H7F 109.5 . . ?
H7D C7' H7F 109.5 . . ?
H7E C7' H7F 109.5 . . ?
C4 C8' H8D 109.5 . . ?
C4 C8' H8E 109.5 . . ?
H8D C8' H8E 109.5 . . ?
C4 C8' H8F 109.5 . . ?
H8D C8' H8F 109.5 . . ?
H8E C8' H8F 109.5 . . ?
C6 C9' H9D 109.5 . . ?
C6 C9' H9E 109.5 . . ?
H9D C9' H9E 109.5 . . ?
C6 C9' H9F 109.5 . . ?
H9D C9' H9F 109.5 . . ?
H9E C9' H9F 109.5 . . ?
C6 C10' H10D 109.5 . . ?
C6 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C6 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C12 C11 N3 106.82(17) . . ?
C12 C11 C15 131.3(2) . . ?
N3 C11 C15 121.86(19) . . ?
C11 C12 N2 107.16(17) . . ?
C11 C12 C16 130.80(19) . . ?
N2 C12 C16 122.04(19) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 S1 O3 115.3(4) . . ?
O2 S1 O1 113.8(3) . . ?
O3 S1 O1 114.8(3) . . ?
O2 S1 C17 103.5(3) . . ?
O3 S1 C17 104.9(4) . . ?
O1 S1 C17 102.4(3) . . ?
F1 C17 F3 107.9(6) . . ?
F1 C17 F2 108.0(6) . . ?
F3 C17 F2 106.5(4) . . ?
F1 C17 S1 111.3(5) . . ?
F3 C17 S1 110.7(4) . . ?
F2 C17 S1 112.2(4) . . ?
O1' S1' O3' 120.9(9) . . ?
O1' S1' O2' 112.1(7) . . ?
O3' S1' O2' 113.3(9) . . ?
O1' S1' C17' 104.6(8) . . ?
O3' S1' C17' 104.5(10) . . ?
O2' S1' C17' 97.9(6) . . ?
F1' C17' F3' 107.5(14) . . ?
F1' C17' F2' 107.9(15) . . ?
F3' C17' F2' 107.5(12) . . ?
F1' C17' S1' 112.9(13) . . ?
F3' C17' S1' 112.7(10) . . ?
F2' C17' S1' 108.1(9) . . ?
C21 O4 C18 107.53(19) . . ?
O4 C18 C19 107.2(2) . . ?
O4 C18 H18A 110.3 . . ?
C19 C18 H18A 110.3 . . ?
O4 C18 H18B 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
C20 C19 C18 104.4(2) . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C21 C20 C19 102.4(2) . . ?
C21 C20 H20A 111.3 . . ?
C19 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
O4 C21 C20 105.7(2) . . ?
O4 C21 H21A 110.6 . . ?
C20 C21 H21A 110.6 . . ?
O4 C21 H21B 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_AJ1992
_database_code_depnum_ccdc_archive 'CCDC 2161955'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-09-21 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         'C33 H56 N6'
_chemical_formula_sum            'C33 H56 N6'
_chemical_formula_weight         536.83

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4000(5)
_cell_length_b                   10.3658(7)
_cell_length_c                   20.0368(13)
_cell_angle_alpha                78.183(5)
_cell_angle_beta                 79.823(5)
_cell_angle_gamma                82.783(5)
_cell_volume                     1673.56(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8831
_cell_measurement_theta_min      2.9780
_cell_measurement_theta_max      27.5680

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.274
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29087
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         28.894
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7703
_reflns_number_gt                5243
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0950P)²+0.0507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7703
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
N1 N 0.58935(14) 0.84503(11) 0.32299(6) 0.0442(3) Uani 1 1 d . . . . .
N2 N 0.68350(14) 0.96175(11) 0.17422(6) 0.0458(3) Uani 1 1 d . . . . .
N3 N 0.42930(15) 1.06048(12) 0.17073(7) 0.0504(3) Uani 1 1 d . . . . .
N4 N 0.78122(14) 0.48547(12) 0.20643(6) 0.0451(3) Uani 1 1 d . . . . .
N5 N 0.89983(14) 0.39856(12) 0.33918(6) 0.0493(3) Uani 1 1 d . . . . .
N6 N 1.12593(14) 0.51239(12) 0.29759(6) 0.0475(3) Uani 1 1 d . . . . .
C1 C 0.62517(16) 0.71931(14) 0.30817(8) 0.0419(3) Uani 1 1 d . . . . .
C2 C 0.49696(16) 0.94890(13) 0.28454(7) 0.0428(3) Uani 1 1 d . . . . .
C3 C 0.38128(18) 1.01896(15) 0.33615(8) 0.0538(4) Uani 1 1 d . . . . .
C4 C 0.4893(2) 1.00062(18) 0.39271(9) 0.0645(5) Uani 1 1 d . . . . .
H4A H 0.556906 1.073448 0.383797 0.077 Uiso 1 1 calc R U . . .
H4B H 0.421960 0.999771 0.437399 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5952(2) 0.87080(17) 0.39282(8) 0.0566(4) Uani 1 1 d . . . . .
C6 C 0.3405(2) 1.16673(17) 0.30957(11) 0.0772(6) Uani 1 1 d . . . . .
H6A H 0.439022 1.207774 0.290695 0.116 Uiso 1 1 calc R U . . .
H6B H 0.283516 1.207470 0.346992 0.116 Uiso 1 1 calc R U . . .
H6C H 0.273223 1.177552 0.274360 0.116 Uiso 1 1 calc R U . . .
C7 C 0.2243(2) 0.9510(2) 0.36450(11) 0.0767(6) Uani 1 1 d . . . . .
H7A H 0.168562 0.985695 0.404107 0.115 Uiso 1 1 calc R U . . .
H7B H 0.250664 0.857372 0.377559 0.115 Uiso 1 1 calc R U . . .
H7C H 0.155587 0.967432 0.329556 0.115 Uiso 1 1 calc R U . . .
C8 C 0.5295(3) 0.7603(2) 0.45050(9) 0.0842(6) Uani 1 1 d . . . . .
H8A H 0.421541 0.747367 0.445235 0.126 Uiso 1 1 calc R U . . .
H8B H 0.527174 0.784435 0.494453 0.126 Uiso 1 1 calc R U . . .
H8C H 0.598594 0.679734 0.447985 0.126 Uiso 1 1 calc R U . . .
C9 C 0.7696(2) 0.8868(3) 0.39934(12) 0.0857(6) Uani 1 1 d . . . . .
H9A H 0.835113 0.804574 0.396769 0.129 Uiso 1 1 calc R U . . .
H9B H 0.771433 0.911299 0.442848 0.129 Uiso 1 1 calc R U . . .
H9C H 0.811926 0.954457 0.362497 0.129 Uiso 1 1 calc R U . . .
C10 C 0.53482(16) 0.98794(13) 0.21549(7) 0.0416(3) Uani 1 1 d . . . . .
C11 C 0.6705(2) 1.02667(15) 0.10580(8) 0.0532(4) Uani 1 1 d . . . . .
C12 C 0.5199(2) 1.08172(15) 0.10356(8) 0.0566(4) Uani 1 1 d . . . . .
C13 C 0.83247(17) 0.95165(17) 0.20272(9) 0.0582(4) Uani 1 1 d . . . . .
H13A H 0.829401 1.023201 0.226834 0.087 Uiso 1 1 calc R U . . .
H13B H 0.923339 0.956209 0.166044 0.087 Uiso 1 1 calc R U . . .
H13C H 0.843404 0.868854 0.234191 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8127(3) 1.0292(2) 0.05018(10) 0.0797(6) Uani 1 1 d . . . . .
H14A H 0.781304 1.078422 0.007707 0.120 Uiso 1 1 calc R U . . .
H14B H 0.851620 0.940241 0.044717 0.120 Uiso 1 1 calc R U . . .
H14C H 0.897163 1.070445 0.062063 0.120 Uiso 1 1 calc R U . . .
C15 C 0.4476(3) 1.1627(2) 0.04357(11) 0.0872(6) Uani 1 1 d . . . . .
H15A H 0.528434 1.169863 0.002961 0.131 Uiso 1 1 calc R U . . .
H15B H 0.409668 1.249445 0.052951 0.131 Uiso 1 1 calc R U . . .
H15C H 0.358134 1.120743 0.036276 0.131 Uiso 1 1 calc R U . . .
C16 C 0.2643(2) 1.0241(2) 0.17929(12) 0.0804(6) Uani 1 1 d . . . . .
H16A H 0.251157 0.988068 0.140318 0.121 Uiso 1 1 calc R U . . .
H16B H 0.189023 1.101156 0.182512 0.121 Uiso 1 1 calc R U . . .
H16C H 0.243719 0.959082 0.220675 0.121 Uiso 1 1 calc R U . . .
C17 C 0.60607(16) 0.67441(14) 0.25277(8) 0.0420(3) Uani 1 1 d . . . . .
C18 C 0.63708(16) 0.52954(14) 0.25109(8) 0.0449(3) Uani 1 1 d . . . . .
H18A H 0.643598 0.482598 0.297806 0.054 Uiso 1 1 calc R U . . .
H18B H 0.543270 0.502364 0.237313 0.054 Uiso 1 1 calc R U . . .
C19 C 0.93949(16) 0.50213(13) 0.21628(7) 0.0401(3) Uani 1 1 d . . . . .
C20 C 1.04486(19) 0.53046(16) 0.14573(8) 0.0542(4) Uani 1 1 d . . . . .
C21 C 0.9561(2) 0.45675(19) 0.10637(9) 0.0682(5) Uani 1 1 d . . . . .
H21A H 0.971401 0.495928 0.057650 0.082 Uiso 1 1 calc R U . . .
H21B H 0.999142 0.364566 0.111374 0.082 Uiso 1 1 calc R U . . .
C22 C 0.7745(2) 0.46718(16) 0.13640(8) 0.0574(4) Uani 1 1 d . . . . .
C23 C 1.0393(3) 0.6778(2) 0.11293(10) 0.0802(6) Uani 1 1 d . . . . .
H23A H 0.930824 0.718554 0.122820 0.120 Uiso 1 1 calc R U . . .
H23B H 1.071038 0.687195 0.063868 0.120 Uiso 1 1 calc R U . . .
H23C H 1.112417 0.719808 0.131542 0.120 Uiso 1 1 calc R U . . .
C24 C 1.2213(2) 0.4711(2) 0.14466(10) 0.0780(6) Uani 1 1 d . . . . .
H24A H 1.276736 0.519344 0.168200 0.117 Uiso 1 1 calc R U . . .
H24B H 1.274215 0.476772 0.097721 0.117 Uiso 1 1 calc R U . . .
H24C H 1.223739 0.380037 0.167374 0.117 Uiso 1 1 calc R U . . .
C25 C 0.6997(3) 0.3396(2) 0.13884(12) 0.0868(6) Uani 1 1 d . . . . .
H25A H 0.756934 0.267113 0.165801 0.130 Uiso 1 1 calc R U . . .
H25B H 0.707428 0.323529 0.092806 0.130 Uiso 1 1 calc R U . . .
H25C H 0.587581 0.347560 0.159466 0.130 Uiso 1 1 calc R U . . .
C26 C 0.6759(3) 0.5813(2) 0.09593(11) 0.0814(6) Uani 1 1 d . . . . .
H26A H 0.566400 0.588956 0.119668 0.122 Uiso 1 1 calc R U . . .
H26B H 0.675594 0.564239 0.050642 0.122 Uiso 1 1 calc R U . . .
H26C H 0.723960 0.662320 0.092099 0.122 Uiso 1 1 calc R U . . .
C27 C 0.98608(16) 0.47198(13) 0.27877(7) 0.0403(3) Uani 1 1 d . . . . .
C28 C 0.9959(2) 0.39073(17) 0.39241(8) 0.0574(4) Uani 1 1 d . . . . .
C29 C 1.12371(19) 0.45851(17) 0.36853(8) 0.0559(4) Uani 1 1 d . . . . .
C30 C 0.8475(2) 0.27474(16) 0.33103(10) 0.0636(5) Uani 1 1 d . . . . .
H30A H 0.777513 0.292485 0.296545 0.095 Uiso 1 1 calc R U . . .
H30B H 0.789801 0.232845 0.374149 0.095 Uiso 1 1 calc R U . . .
H30C H 0.940845 0.217256 0.317009 0.095 Uiso 1 1 calc R U . . .
C31 C 0.9458(3) 0.3114(3) 0.46215(10) 0.0990(8) Uani 1 1 d . . . . .
H31A H 1.009608 0.329389 0.493908 0.148 Uiso 1 1 calc R U . . .
H31B H 0.962417 0.218918 0.460008 0.148 Uiso 1 1 calc R U . . .
H31C H 0.832918 0.334745 0.477529 0.148 Uiso 1 1 calc R U . . .
C32 C 1.2587(3) 0.4780(2) 0.40351(11) 0.0877(6) Uani 1 1 d . . . . .
H32A H 1.243396 0.430235 0.450242 0.132 Uiso 1 1 calc R U . . .
H32B H 1.259596 0.570500 0.403460 0.132 Uiso 1 1 calc R U . . .
H32C H 1.360257 0.445686 0.379409 0.132 Uiso 1 1 calc R U . . .
C33 C 1.1530(2) 0.65205(18) 0.27699(11) 0.0715(5) Uani 1 1 d . . . . .
H33A H 1.067944 0.703612 0.301314 0.107 Uiso 1 1 calc R U . . .
H33B H 1.153125 0.679188 0.228210 0.107 Uiso 1 1 calc R U . . .
H33C H 1.255859 0.665368 0.287871 0.107 Uiso 1 1 calc R U . . .
H1 H 0.668(2) 0.6566(18) 0.3462(9) 0.062(5) Uiso 1 1 d . . . . .
H17 H 0.5768(19) 0.7341(17) 0.2115(9) 0.054(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3803(18) . ?
N1 C2 1.4200(18) . ?
N1 C5 1.4874(19) . ?
N2 C10 1.3998(18) . ?
N2 C11 1.4145(19) . ?
N2 C13 1.449(2) . ?
N3 C10 1.4116(18) . ?
N3 C12 1.414(2) . ?
N3 C16 1.454(2) . ?
N4 C19 1.4146(18) . ?
N4 C18 1.4564(18) . ?
N4 C22 1.4654(19) . ?
N5 C27 1.4214(18) . ?
N5 C28 1.431(2) . ?
N5 C30 1.456(2) . ?
N6 C29 1.414(2) . ?
N6 C27 1.4292(18) . ?
N6 C33 1.457(2) . ?
C1 C17 1.330(2) . ?
C1 H1 0.982(17) . ?
C2 C10 1.352(2) . ?
C2 C3 1.522(2) . ?
C3 C6 1.532(2) . ?
C3 C7 1.537(2) . ?
C3 C4 1.541(3) . ?
C4 C5 1.517(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C9 1.525(3) . ?
C5 C8 1.531(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.325(2) . ?
C11 C14 1.481(2) . ?
C12 C15 1.495(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.4978(19) . ?
C17 H17 0.975(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C27 1.342(2) . ?
C19 C20 1.524(2) . ?
C20 C24 1.530(2) . ?
C20 C23 1.532(2) . ?
C20 C21 1.536(3) . ?
C21 C22 1.536(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C25 1.523(3) . ?
C22 C26 1.530(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 C29 1.321(2) . ?
C28 C31 1.488(2) . ?
C29 C32 1.488(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C1 N1 C2 124.15(12) . . ?
C1 N1 C5 121.23(12) . . ?
C2 N1 C5 111.67(11) . . ?
C10 N2 C11 107.62(12) . . ?
C10 N2 C13 119.19(12) . . ?
C11 N2 C13 122.12(12) . . ?
C10 N3 C12 107.14(12) . . ?
C10 N3 C16 118.87(13) . . ?
C12 N3 C16 118.44(15) . . ?
C19 N4 C18 121.81(11) . . ?
C19 N4 C22 112.89(11) . . ?
C18 N4 C22 121.77(12) . . ?
C27 N5 C28 105.64(12) . . ?
C27 N5 C30 115.49(12) . . ?
C28 N5 C30 116.63(13) . . ?
C29 N6 C27 106.36(12) . . ?
C29 N6 C33 115.64(14) . . ?
C27 N6 C33 117.13(12) . . ?
C17 C1 N1 129.63(14) . . ?
C17 C1 H1 118.5(11) . . ?
N1 C1 H1 111.8(11) . . ?
C10 C2 N1 122.66(12) . . ?
C10 C2 C3 128.86(13) . . ?
N1 C2 C3 107.26(12) . . ?
C2 C3 C6 114.07(13) . . ?
C2 C3 C7 113.15(13) . . ?
C6 C3 C7 110.08(14) . . ?
C2 C3 C4 98.77(12) . . ?
C6 C3 C4 109.83(15) . . ?
C7 C3 C4 110.41(15) . . ?
C5 C4 C3 108.89(13) . . ?
C5 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C4 101.67(13) . . ?
N1 C5 C9 109.76(14) . . ?
C4 C5 C9 111.20(15) . . ?
N1 C5 C8 112.37(14) . . ?
C4 C5 C8 112.29(15) . . ?
C9 C5 C8 109.37(17) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 N2 127.09(13) . . ?
C2 C10 N3 126.21(13) . . ?
N2 C10 N3 106.67(12) . . ?
C12 C11 N2 109.00(14) . . ?
C12 C11 C14 129.75(16) . . ?
N2 C11 C14 121.23(16) . . ?
C11 C12 N3 109.38(13) . . ?
C11 C12 C15 129.12(17) . . ?
N3 C12 C15 121.39(16) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 C18 120.28(13) . . ?
C1 C17 H17 121.7(10) . . ?
C18 C17 H17 118.0(10) . . ?
N4 C18 C17 117.82(11) . . ?
N4 C18 H18A 107.9 . . ?
C17 C18 H18A 107.9 . . ?
N4 C18 H18B 107.9 . . ?
C17 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C27 C19 N4 122.12(12) . . ?
C27 C19 C20 128.47(13) . . ?
N4 C19 C20 108.31(12) . . ?
C19 C20 C24 114.08(13) . . ?
C19 C20 C23 113.52(14) . . ?
C24 C20 C23 110.02(15) . . ?
C19 C20 C21 98.71(12) . . ?
C24 C20 C21 110.01(15) . . ?
C23 C20 C21 109.93(15) . . ?
C22 C21 C20 108.23(13) . . ?
C22 C21 H21A 110.1 . . ?
C20 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
N4 C22 C25 110.33(14) . . ?
N4 C22 C26 113.00(14) . . ?
C25 C22 C26 108.14(16) . . ?
N4 C22 C21 100.91(12) . . ?
C25 C22 C21 111.25(16) . . ?
C26 C22 C21 113.13(15) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 N5 125.65(12) . . ?
C19 C27 N6 126.65(12) . . ?
N5 C27 N6 107.65(12) . . ?
C29 C28 N5 110.27(14) . . ?
C29 C28 C31 130.00(18) . . ?
N5 C28 C31 119.72(17) . . ?
C28 C29 N6 109.99(14) . . ?
C28 C29 C32 130.22(17) . . ?
N6 C29 C32 119.72(16) . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C2 N1 C1 C17 11.2(2) . . . . ?
C5 N1 C1 C17 170.10(14) . . . . ?
C1 N1 C2 C10 -54.12(19) . . . . ?
C5 N1 C2 C10 145.20(14) . . . . ?
C1 N1 C2 C3 137.47(13) . . . . ?
C5 N1 C2 C3 -23.21(15) . . . . ?
C10 C2 C3 C6 -18.4(2) . . . . ?
N1 C2 C3 C6 149.10(14) . . . . ?
C10 C2 C3 C7 108.51(19) . . . . ?
N1 C2 C3 C7 -84.03(17) . . . . ?
C10 C2 C3 C4 -134.77(16) . . . . ?
N1 C2 C3 C4 32.69(15) . . . . ?
C2 C3 C4 C5 -32.01(16) . . . . ?
C6 C3 C4 C5 -151.64(14) . . . . ?
C7 C3 C4 C5 86.80(16) . . . . ?
C1 N1 C5 C4 -159.21(13) . . . . ?
C2 N1 C5 C4 2.12(16) . . . . ?
C1 N1 C5 C9 82.98(18) . . . . ?
C2 N1 C5 C9 -115.69(15) . . . . ?
C1 N1 C5 C8 -38.9(2) . . . . ?
C2 N1 C5 C8 122.38(16) . . . . ?
C3 C4 C5 N1 19.62(17) . . . . ?
C3 C4 C5 C9 136.39(16) . . . . ?
C3 C4 C5 C8 -100.70(17) . . . . ?
N1 C2 C10 N2 -17.6(2) . . . . ?
C3 C2 C10 N2 148.09(15) . . . . ?
N1 C2 C10 N3 160.47(13) . . . . ?
C3 C2 C10 N3 -33.8(2) . . . . ?
C11 N2 C10 C2 -177.38(14) . . . . ?
C13 N2 C10 C2 -32.7(2) . . . . ?
C11 N2 C10 N3 4.20(15) . . . . ?
C13 N2 C10 N3 148.93(13) . . . . ?
C12 N3 C10 C2 178.84(14) . . . . ?
C16 N3 C10 C2 -43.5(2) . . . . ?
C12 N3 C10 N2 -2.72(15) . . . . ?
C16 N3 C10 N2 134.93(15) . . . . ?
C10 N2 C11 C12 -4.24(17) . . . . ?
C13 N2 C11 C12 -147.71(15) . . . . ?
C10 N2 C11 C14 174.19(15) . . . . ?
C13 N2 C11 C14 30.7(2) . . . . ?
N2 C11 C12 N3 2.52(18) . . . . ?
C14 C11 C12 N3 -175.74(17) . . . . ?
N2 C11 C12 C15 178.77(17) . . . . ?
C14 C11 C12 C15 0.5(3) . . . . ?
C10 N3 C12 C11 0.13(17) . . . . ?
C16 N3 C12 C11 -137.74(16) . . . . ?
C10 N3 C12 C15 -176.46(15) . . . . ?
C16 N3 C12 C15 45.7(2) . . . . ?
N1 C1 C17 C18 -173.36(13) . . . . ?
C19 N4 C18 C17 62.02(18) . . . . ?
C22 N4 C18 C17 -95.26(16) . . . . ?
C1 C17 C18 N4 -108.59(15) . . . . ?
C18 N4 C19 C27 46.08(19) . . . . ?
C22 N4 C19 C27 -154.80(13) . . . . ?
C18 N4 C19 C20 -144.92(13) . . . . ?
C22 N4 C19 C20 14.20(15) . . . . ?
C27 C19 C20 C24 23.3(2) . . . . ?
N4 C19 C20 C24 -144.82(15) . . . . ?
C27 C19 C20 C23 -103.86(18) . . . . ?
N4 C19 C20 C23 88.05(16) . . . . ?
C27 C19 C20 C21 139.86(15) . . . . ?
N4 C19 C20 C21 -28.22(14) . . . . ?
C19 C20 C21 C22 32.96(16) . . . . ?
C24 C20 C21 C22 152.64(14) . . . . ?
C23 C20 C21 C22 -86.05(17) . . . . ?
C19 N4 C22 C25 124.73(15) . . . . ?
C18 N4 C22 C25 -76.14(18) . . . . ?
C19 N4 C22 C26 -114.08(16) . . . . ?
C18 N4 C22 C26 45.05(19) . . . . ?
C19 N4 C22 C21 7.02(16) . . . . ?
C18 N4 C22 C21 166.15(13) . . . . ?
C20 C21 C22 N4 -25.65(17) . . . . ?
C20 C21 C22 C25 -142.69(16) . . . . ?
C20 C21 C22 C26 95.35(17) . . . . ?
N4 C19 C27 N5 12.6(2) . . . . ?
C20 C19 C27 N5 -154.02(14) . . . . ?
N4 C19 C27 N6 -164.28(12) . . . . ?
C20 C19 C27 N6 29.1(2) . . . . ?
C28 N5 C27 C19 179.57(13) . . . . ?
C30 N5 C27 C19 49.11(19) . . . . ?
C28 N5 C27 N6 -3.05(15) . . . . ?
C30 N5 C27 N6 -133.52(13) . . . . ?
C29 N6 C27 C19 179.27(13) . . . . ?
C33 N6 C27 C19 48.2(2) . . . . ?
C29 N6 C27 N5 1.93(14) . . . . ?
C33 N6 C27 N5 -129.15(15) . . . . ?
C27 N5 C28 C29 3.19(17) . . . . ?
C30 N5 C28 C29 133.00(15) . . . . ?
C27 N5 C28 C31 -175.71(16) . . . . ?
C30 N5 C28 C31 -45.9(2) . . . . ?
N5 C28 C29 N6 -2.05(18) . . . . ?
C31 C28 C29 N6 176.71(19) . . . . ?
N5 C28 C29 C32 -178.94(18) . . . . ?
C31 C28 C29 C32 -0.2(3) . . . . ?
C27 N6 C29 C28 0.06(17) . . . . ?
C33 N6 C29 C28 131.98(16) . . . . ?
C27 N6 C29 C32 177.33(16) . . . . ?
C33 N6 C29 C32 -50.8(2) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_AJ1872
_database_code_depnum_ccdc_archive 'CCDC 2161953'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-09-21 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         'C33 H58 N6'
_chemical_formula_sum            'C33 H58 N6'
_chemical_formula_weight         538.85

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'

_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                   11.5251(10)
_cell_length_b                   28.9745(15)
_cell_length_c                   11.6064(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.306(11)
_cell_angle_gamma                90
_cell_volume                     3379.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    14261
_cell_measurement_theta_min      2.9370
_cell_measurement_theta_max      27.7200

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58618
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.915
_diffrn_reflns_theta_max         29.044
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8242
_reflns_number_gt                5741
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0663P)²+0.5951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8242
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
N1 N 0.65176(10) 0.42332(4) 0.63699(10) 0.0389(3) Uani 1 1 d . . . . .
N2 N 0.68374(11) 0.33324(4) 0.42183(11) 0.0440(3) Uani 1 1 d . . . . .
N3 N 0.62954(11) 0.41000(4) 0.37674(10) 0.0390(3) Uani 1 1 d . . . . .
N4 N 0.16902(11) 0.38365(4) 0.44991(11) 0.0459(3) Uani 1 1 d . . . . .
N5 N 0.19726(11) 0.41597(4) 0.70070(12) 0.0440(3) Uani 1 1 d . . . . .
N6 N 0.24292(11) 0.34167(4) 0.78381(11) 0.0407(3) Uani 1 1 d . . . . .
C1 C 0.51270(13) 0.43687(5) 0.56217(14) 0.0417(3) Uani 1 1 d . . . . .
H1A H 0.494458 0.447097 0.474384 0.050 Uiso 1 1 calc R U . . .
H1B H 0.498672 0.463408 0.606287 0.050 Uiso 1 1 calc R U . . .
C2 C 0.41247(14) 0.39972(5) 0.54498(17) 0.0523(4) Uani 1 1 d . . . . .
H2A H 0.418479 0.374475 0.491948 0.063 Uiso 1 1 calc R U . . .
H2B H 0.434606 0.387216 0.631813 0.063 Uiso 1 1 calc R U . . .
C3 C 0.27099(13) 0.41802(5) 0.47817(15) 0.0470(3) Uani 1 1 d . . . . .
H3A H 0.264684 0.441832 0.534815 0.056 Uiso 1 1 calc R U . . .
H3B H 0.252553 0.432840 0.395002 0.056 Uiso 1 1 calc R U . . .
C4 C 0.69631(12) 0.38275(4) 0.60217(13) 0.0361(3) Uani 1 1 d . . . . .
C5 C 0.78562(14) 0.35638(5) 0.72894(14) 0.0455(3) Uani 1 1 d . . . . .
C6 C 0.84392(16) 0.39780(6) 0.82332(14) 0.0529(4) Uani 1 1 d . . . . .
H6A H 0.870333 0.388352 0.913940 0.063 Uiso 1 1 calc R U . . .
H6B H 0.922655 0.409649 0.821515 0.063 Uiso 1 1 calc R U . . .
C7 C 0.73601(15) 0.43540(5) 0.77730(14) 0.0476(3) Uani 1 1 d . . . . .
C8 C 0.89752(16) 0.32897(6) 0.72628(17) 0.0616(4) Uani 1 1 d . . . . .
H8A H 0.860391 0.302336 0.669112 0.092 Uiso 1 1 calc R U . . .
H8B H 0.960085 0.318762 0.814996 0.092 Uiso 1 1 calc R U . . .
H8C H 0.943124 0.348408 0.693028 0.092 Uiso 1 1 calc R U . . .
C9 C 0.70733(18) 0.32467(6) 0.77326(18) 0.0637(5) Uani 1 1 d . . . . .
H9A H 0.631367 0.341277 0.766982 0.096 Uiso 1 1 calc R U . . .
H9B H 0.764665 0.315117 0.863989 0.096 Uiso 1 1 calc R U . . .
H9C H 0.676717 0.297665 0.716704 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6622(2) 0.43530(7) 0.85726(17) 0.0693(5) Uani 1 1 d . . . . .
H10A H 0.593969 0.458964 0.823421 0.104 Uiso 1 1 calc R U . . .
H10B H 0.724799 0.441504 0.949398 0.104 Uiso 1 1 calc R U . . .
H10C H 0.621332 0.405369 0.849498 0.104 Uiso 1 1 calc R U . . .
C11 C 0.79618(19) 0.48337(6) 0.78866(17) 0.0654(5) Uani 1 1 d . . . . .
H11A H 0.842645 0.484261 0.738030 0.098 Uiso 1 1 calc R U . . .
H11B H 0.858247 0.489984 0.880666 0.098 Uiso 1 1 calc R U . . .
H11C H 0.725796 0.506277 0.754502 0.098 Uiso 1 1 calc R U . . .
C12 C 0.67417(12) 0.37599(4) 0.47820(13) 0.0363(3) Uani 1 1 d . . . . .
C13 C 0.62664(13) 0.38812(5) 0.26550(13) 0.0443(3) Uani 1 1 d . . . . .
C14 C 0.65450(14) 0.34361(5) 0.29045(14) 0.0467(3) Uani 1 1 d . . . . .
C15 C 0.6135(2) 0.29359(6) 0.4362(2) 0.0741(5) Uani 1 1 d . . . . .
H15A H 0.518385 0.299195 0.387551 0.111 Uiso 1 1 calc R U . . .
H15B H 0.641219 0.289054 0.528935 0.111 Uiso 1 1 calc R U . . .
H15C H 0.634267 0.266215 0.401706 0.111 Uiso 1 1 calc R U . . .
C16 C 0.69298(14) 0.45530(5) 0.41283(14) 0.0436(3) Uani 1 1 d . . . . .
H16A H 0.686490 0.467367 0.487429 0.065 Uiso 1 1 calc R U . . .
H16B H 0.648665 0.476169 0.338390 0.065 Uiso 1 1 calc R U . . .
H16C H 0.785931 0.452456 0.436636 0.065 Uiso 1 1 calc R U . . .
C17 C 0.59483(18) 0.41538(6) 0.14544(15) 0.0630(4) Uani 1 1 d . . . . .
H17A H 0.666769 0.436795 0.164741 0.094 Uiso 1 1 calc R U . . .
H17B H 0.513021 0.432444 0.118011 0.094 Uiso 1 1 calc R U . . .
H17C H 0.583878 0.394721 0.075035 0.094 Uiso 1 1 calc R U . . .
C18 C 0.65653(18) 0.30616(6) 0.20305(18) 0.0656(5) Uani 1 1 d . . . . .
H18A H 0.579860 0.286274 0.176426 0.098 Uiso 1 1 calc R U . . .
H18B H 0.737353 0.288170 0.250669 0.098 Uiso 1 1 calc R U . . .
H18C H 0.653678 0.319707 0.125275 0.098 Uiso 1 1 calc R U . . .
C19 C 0.17711(12) 0.35325(5) 0.54871(13) 0.0388(3) Uani 1 1 d . . . . .
C20 C 0.13376(16) 0.30573(5) 0.48714(16) 0.0522(4) Uani 1 1 d . . . . .
C21 C 0.03151(18) 0.32107(7) 0.34516(16) 0.0690(5) Uani 1 1 d . . . . .
H21A H 0.023535 0.297355 0.281479 0.083 Uiso 1 1 calc R U . . .
H21B H -0.056057 0.325484 0.338065 0.083 Uiso 1 1 calc R U . . .
C22 C 0.08008(17) 0.36657(7) 0.31546(15) 0.0626(4) Uani 1 1 d . . . . .
C23 C 0.2471(2) 0.27821(6) 0.4861(2) 0.0740(5) Uani 1 1 d . . . . .
H23A H 0.297950 0.298337 0.460634 0.111 Uiso 1 1 calc R U . . .
H23B H 0.210093 0.253003 0.423436 0.111 Uiso 1 1 calc R U . . .
H23C H 0.304881 0.265895 0.573687 0.111 Uiso 1 1 calc R U . . .
C24 C 0.0640(2) 0.27628(6) 0.54455(19) 0.0703(5) Uani 1 1 d . . . . .
H24A H 0.126558 0.268669 0.635695 0.105 Uiso 1 1 calc R U . . .
H24B H 0.031353 0.248097 0.493545 0.105 Uiso 1 1 calc R U . . .
H24C H -0.010065 0.293419 0.540780 0.105 Uiso 1 1 calc R U . . .
C25 C 0.1503(2) 0.35947(9) 0.2341(2) 0.0923(7) Uani 1 1 d . . . . .
H25A H 0.181790 0.388950 0.220675 0.138 Uiso 1 1 calc R U . . .
H25B H 0.088409 0.346175 0.149121 0.138 Uiso 1 1 calc R U . . .
H25C H 0.225224 0.338777 0.280809 0.138 Uiso 1 1 calc R U . . .
C26 C -0.0355(2) 0.40061(10) 0.2421(2) 0.0955(7) Uani 1 1 d . . . . .
H26A H -0.078330 0.406461 0.294749 0.143 Uiso 1 1 calc R U . . .
H26B H -0.099642 0.387491 0.157731 0.143 Uiso 1 1 calc R U . . .
H26C H -0.001555 0.429360 0.227478 0.143 Uiso 1 1 calc R U . . .
C27 C 0.20161(12) 0.36877(4) 0.66755(12) 0.0363(3) Uani 1 1 d . . . . .
C28 C 0.22398(15) 0.41525(5) 0.83496(15) 0.0496(4) Uani 1 1 d . . . . .
C29 C 0.25238(14) 0.37297(5) 0.88293(14) 0.0470(3) Uani 1 1 d . . . . .
C30 C 0.07697(16) 0.44113(6) 0.60831(18) 0.0596(4) Uani 1 1 d . . . . .
H30A H 0.068461 0.440663 0.520931 0.089 Uiso 1 1 calc R U . . .
H30B H 0.083152 0.472825 0.637696 0.089 Uiso 1 1 calc R U . . .
H30C H -0.000309 0.426562 0.605152 0.089 Uiso 1 1 calc R U . . .
C31 C 0.36063(16) 0.31277(6) 0.82326(17) 0.0590(4) Uani 1 1 d . . . . .
H31A H 0.436094 0.332144 0.840592 0.088 Uiso 1 1 calc R U . . .
H31B H 0.344012 0.291271 0.752747 0.088 Uiso 1 1 calc R U . . .
H31C H 0.379772 0.295734 0.902577 0.088 Uiso 1 1 calc R U . . .
C32 C 0.2200(2) 0.45903(7) 0.9006(2) 0.0779(6) Uani 1 1 d . . . . .
H32A H 0.242063 0.452638 0.991139 0.117 Uiso 1 1 calc R U . . .
H32B H 0.131365 0.472215 0.853376 0.117 Uiso 1 1 calc R U . . .
H32C H 0.283805 0.480704 0.900026 0.117 Uiso 1 1 calc R U . . .
C33 C 0.28467(19) 0.35528(7) 1.01599(16) 0.0683(5) Uani 1 1 d . . . . .
H33A H 0.287974 0.380853 1.071444 0.102 Uiso 1 1 calc R U . . .
H33B H 0.370365 0.339889 1.056009 0.102 Uiso 1 1 calc R U . . .
H33C H 0.216663 0.333575 1.007070 0.102 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
N1 C4 1.4185(16) . ?
N1 C1 1.4541(17) . ?
N1 C7 1.4729(18) . ?
N2 C14 1.4235(19) . ?
N2 C12 1.4301(17) . ?
N2 C15 1.461(2) . ?
N3 C13 1.4239(17) . ?
N3 C12 1.4245(16) . ?
N3 C16 1.4606(17) . ?
N4 C19 1.4123(17) . ?
N4 C3 1.4502(18) . ?
N4 C22 1.471(2) . ?
N5 C27 1.4281(17) . ?
N5 C28 1.4331(19) . ?
N5 C30 1.4657(19) . ?
N6 C27 1.4266(17) . ?
N6 C29 1.4267(18) . ?
N6 C31 1.4639(19) . ?
C1 C2 1.5190(19) . ?
C2 C3 1.5176(19) . ?
C4 C12 1.3469(18) . ?
C4 C5 1.5248(18) . ?
C5 C8 1.528(2) . ?
C5 C6 1.540(2) . ?
C5 C9 1.542(2) . ?
C6 C7 1.539(2) . ?
C7 C11 1.530(2) . ?
C7 C10 1.535(2) . ?
C13 C14 1.326(2) . ?
C13 C17 1.483(2) . ?
C14 C18 1.493(2) . ?
C19 C27 1.3428(18) . ?
C19 C20 1.519(2) . ?
C20 C24 1.530(2) . ?
C20 C23 1.535(2) . ?
C20 C21 1.549(2) . ?
C21 C22 1.536(3) . ?
C22 C25 1.529(2) . ?
C22 C26 1.537(3) . ?
C28 C29 1.319(2) . ?
C28 C32 1.492(2) . ?
C29 C33 1.491(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C1 120.03(11) . . ?
C4 N1 C7 112.16(11) . . ?
C1 N1 C7 122.24(11) . . ?
C14 N2 C12 106.04(11) . . ?
C14 N2 C15 115.75(13) . . ?
C12 N2 C15 117.23(12) . . ?
C13 N3 C12 106.29(10) . . ?
C13 N3 C16 116.51(11) . . ?
C12 N3 C16 117.20(10) . . ?
C19 N4 C3 121.37(11) . . ?
C19 N4 C22 112.72(12) . . ?
C3 N4 C22 122.52(12) . . ?
C27 N5 C28 105.18(11) . . ?
C27 N5 C30 115.12(12) . . ?
C28 N5 C30 115.19(12) . . ?
C27 N6 C29 105.73(11) . . ?
C27 N6 C31 116.10(11) . . ?
C29 N6 C31 114.71(12) . . ?
N1 C1 C2 115.60(11) . . ?
C3 C2 C1 112.16(12) . . ?
N4 C3 C2 115.13(12) . . ?
C12 C4 N1 121.26(11) . . ?
C12 C4 C5 130.05(12) . . ?
N1 C4 C5 107.93(11) . . ?
C4 C5 C8 114.76(12) . . ?
C4 C5 C6 98.59(11) . . ?
C8 C5 C6 109.93(13) . . ?
C4 C5 C9 113.05(12) . . ?
C8 C5 C9 109.54(13) . . ?
C6 C5 C9 110.48(13) . . ?
C7 C6 C5 107.92(12) . . ?
N1 C7 C11 109.69(12) . . ?
N1 C7 C10 114.05(13) . . ?
C11 C7 C10 108.14(14) . . ?
N1 C7 C6 101.47(11) . . ?
C11 C7 C6 110.98(13) . . ?
C10 C7 C6 112.42(13) . . ?
C4 C12 N3 125.84(11) . . ?
C4 C12 N2 126.71(11) . . ?
N3 C12 N2 107.36(10) . . ?
C14 C13 N3 109.83(12) . . ?
C14 C13 C17 130.16(14) . . ?
N3 C13 C17 120.02(13) . . ?
C13 C14 N2 110.13(12) . . ?
C13 C14 C18 129.86(15) . . ?
N2 C14 C18 120.00(14) . . ?
C27 C19 N4 121.48(12) . . ?
C27 C19 C20 129.96(12) . . ?
N4 C19 C20 107.91(11) . . ?
C19 C20 C24 114.99(12) . . ?
C19 C20 C23 112.91(13) . . ?
C24 C20 C23 110.12(15) . . ?
C19 C20 C21 98.28(13) . . ?
C24 C20 C21 109.56(14) . . ?
C23 C20 C21 110.36(14) . . ?
C22 C21 C20 108.30(13) . . ?
N4 C22 C25 113.32(15) . . ?
N4 C22 C21 101.06(12) . . ?
C25 C22 C21 112.60(17) . . ?
N4 C22 C26 109.69(16) . . ?
C25 C22 C26 108.75(17) . . ?
C21 C22 C26 111.27(16) . . ?
C19 C27 N6 126.31(12) . . ?
C19 C27 N5 125.45(12) . . ?
N6 C27 N5 108.17(11) . . ?
C29 C28 N5 110.45(12) . . ?
C29 C28 C32 129.60(15) . . ?
N5 C28 C32 119.94(15) . . ?
C28 C29 N6 110.17(12) . . ?
C28 C29 C33 129.87(14) . . ?
N6 C29 C33 119.89(14) . . ?

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
C4 N1 C1 C2 51.78(16) . . . . ?
C7 N1 C1 C2 -99.85(15) . . . . ?
N1 C1 C2 C3 174.20(12) . . . . ?
C19 N4 C3 C2 51.50(18) . . . . ?
C22 N4 C3 C2 -106.18(17) . . . . ?
C1 C2 C3 N4 175.73(12) . . . . ?
C1 N1 C4 C12 53.94(16) . . . . ?
C7 N1 C4 C12 -151.78(12) . . . . ?
C1 N1 C4 C5 -135.11(12) . . . . ?
C7 N1 C4 C5 19.17(14) . . . . ?
C12 C4 C5 C8 21.7(2) . . . . ?
N1 C4 C5 C8 -148.23(13) . . . . ?
C12 C4 C5 C6 138.35(14) . . . . ?
N1 C4 C5 C6 -31.54(13) . . . . ?
C12 C4 C5 C9 -104.97(16) . . . . ?
N1 C4 C5 C9 85.14(14) . . . . ?
C4 C5 C6 C7 33.49(14) . . . . ?
C8 C5 C6 C7 153.84(12) . . . . ?
C9 C5 C6 C7 -85.15(14) . . . . ?
C4 N1 C7 C11 120.19(13) . . . . ?
C1 N1 C7 C11 -86.19(16) . . . . ?
C4 N1 C7 C10 -118.36(14) . . . . ?
C1 N1 C7 C10 35.27(18) . . . . ?
C4 N1 C7 C6 2.76(14) . . . . ?
C1 N1 C7 C6 156.38(12) . . . . ?
C5 C6 C7 N1 -23.53(14) . . . . ?
C5 C6 C7 C11 -140.02(13) . . . . ?
C5 C6 C7 C10 98.72(15) . . . . ?
N1 C4 C12 N3 12.60(19) . . . . ?
C5 C4 C12 N3 -156.13(13) . . . . ?
N1 C4 C12 N2 -163.69(12) . . . . ?
C5 C4 C12 N2 27.6(2) . . . . ?
C13 N3 C12 C4 177.15(12) . . . . ?
C16 N3 C12 C4 44.86(18) . . . . ?
C13 N3 C12 N2 -5.96(13) . . . . ?
C16 N3 C12 N2 -138.25(11) . . . . ?
C14 N2 C12 C4 -178.68(12) . . . . ?
C15 N2 C12 C4 50.3(2) . . . . ?
C14 N2 C12 N3 4.46(13) . . . . ?
C15 N2 C12 N3 -126.57(14) . . . . ?
C12 N3 C13 C14 5.38(15) . . . . ?
C16 N3 C13 C14 138.06(13) . . . . ?
C12 N3 C13 C17 -174.93(13) . . . . ?
C16 N3 C13 C17 -42.26(18) . . . . ?
N3 C13 C14 N2 -2.63(16) . . . . ?
C17 C13 C14 N2 177.73(15) . . . . ?
N3 C13 C14 C18 176.41(15) . . . . ?
C17 C13 C14 C18 -3.2(3) . . . . ?
C12 N2 C14 C13 -1.18(15) . . . . ?
C15 N2 C14 C13 130.69(15) . . . . ?
C12 N2 C14 C18 179.67(13) . . . . ?
C15 N2 C14 C18 -48.46(19) . . . . ?
C3 N4 C19 C27 49.41(18) . . . . ?
C22 N4 C19 C27 -150.91(13) . . . . ?
C3 N4 C19 C20 -138.92(13) . . . . ?
C22 N4 C19 C20 20.77(16) . . . . ?
C27 C19 C20 C24 22.8(2) . . . . ?
N4 C19 C20 C24 -147.97(14) . . . . ?
C27 C19 C20 C23 -104.76(17) . . . . ?
N4 C19 C20 C23 84.52(16) . . . . ?
C27 C19 C20 C21 138.93(15) . . . . ?
N4 C19 C20 C21 -31.79(14) . . . . ?
C19 C20 C21 C22 32.78(15) . . . . ?
C24 C20 C21 C22 153.10(14) . . . . ?
C23 C20 C21 C22 -85.49(17) . . . . ?
C19 N4 C22 C25 -119.74(17) . . . . ?
C3 N4 C22 C25 39.7(2) . . . . ?
C19 N4 C22 C21 0.97(16) . . . . ?
C3 N4 C22 C21 160.39(13) . . . . ?
C19 N4 C22 C26 118.53(16) . . . . ?
C3 N4 C22 C26 -82.06(18) . . . . ?
C20 C21 C22 N4 -21.97(17) . . . . ?
C20 C21 C22 C25 99.24(17) . . . . ?
C20 C21 C22 C26 -138.36(16) . . . . ?
N4 C19 C27 N6 -164.07(11) . . . . ?
C20 C19 C27 N6 26.3(2) . . . . ?
N4 C19 C27 N5 12.5(2) . . . . ?
C20 C19 C27 N5 -157.19(14) . . . . ?
C29 N6 C27 C19 -178.42(12) . . . . ?
C31 N6 C27 C19 53.14(18) . . . . ?
C29 N6 C27 N5 4.56(13) . . . . ?
C31 N6 C27 N5 -123.88(13) . . . . ?
C28 N5 C27 C19 177.39(12) . . . . ?
C30 N5 C27 C19 49.48(18) . . . . ?
C28 N5 C27 N6 -5.56(13) . . . . ?
C30 N5 C27 N6 -133.46(12) . . . . ?
C27 N5 C28 C29 4.62(16) . . . . ?
C30 N5 C28 C29 132.49(14) . . . . ?
C27 N5 C28 C32 -176.67(14) . . . . ?
C30 N5 C28 C32 -48.8(2) . . . . ?
N5 C28 C29 N6 -1.85(17) . . . . ?
C32 C28 C29 N6 179.60(16) . . . . ?
N5 C28 C29 C33 -179.02(14) . . . . ?
C32 C28 C29 C33 2.4(3) . . . . ?
C27 N6 C29 C28 -1.70(15) . . . . ?
C31 N6 C29 C28 127.55(14) . . . . ?
C27 N6 C29 C33 175.79(13) . . . . ?
C31 N6 C29 C33 -54.96(18) . . . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_AJ1925R
_database_code_depnum_ccdc_archive 'CCDC 2161956'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-09-21 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         'C36 H64 N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C38 H64 F6 N6 O6 S2'
_chemical_formula_weight         879.07

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

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

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

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

_cell_length_a                   9.1161(4)
_cell_length_b                   46.1464(16)
_cell_length_c                   11.2799(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.642(5)
_cell_angle_gamma                90
_cell_volume                     4569.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9086
_cell_measurement_theta_min      2.8840
_cell_measurement_theta_max      26.3700

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32348
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.672
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9288
_reflns_number_gt                5531
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.1013P)²+2.3540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9288
_refine_ls_number_parameters     651
_refine_ls_number_restraints     579
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2238
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.046
_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
N1 N 0.3702(3) 0.33912(5) 0.5279(2) 0.0454(6) Uani 1 1 d . . . . .
N2 N 0.7681(3) 0.43985(5) 0.6380(2) 0.0395(6) Uani 1 1 d . . . . .
N3 N 0.6058(3) 0.29956(5) 0.3632(3) 0.0564(7) Uani 1 1 d . . . . .
N4 N 0.4195(3) 0.32773(6) 0.2759(3) 0.0558(7) Uani 1 1 d . . . . .
N5 N 0.9002(4) 0.40405(7) 0.9277(3) 0.0690(9) Uani 1 1 d . . . . .
N6 N 0.7662(3) 0.44345(7) 0.9034(3) 0.0664(8) Uani 1 1 d . . . . .
C1 C 0.4840(3) 0.31356(6) 0.3804(3) 0.0495(8) Uani 1 1 d . . . . .
C2 C 0.5033(4) 0.32312(8) 0.1913(3) 0.0651(10) Uani 1 1 d . . . . .
C3 C 0.6191(4) 0.30526(8) 0.2458(4) 0.0657(10) Uani 1 1 d . . . . .
C4 C 0.2858(4) 0.34689(9) 0.2493(4) 0.0719(10) Uani 1 1 d . . . . .
H4A H 0.252970 0.349612 0.323535 0.108 Uiso 1 1 calc R U . . .
H4B H 0.203874 0.338213 0.186008 0.108 Uiso 1 1 calc R U . . .
H4C H 0.312353 0.365505 0.220904 0.108 Uiso 1 1 calc R U . . .
C5 C 0.4601(5) 0.33658(11) 0.0656(4) 0.0929(14) Uani 1 1 d . . . . .
H5A H 0.536494 0.331902 0.023215 0.139 Uiso 1 1 calc R U . . .
H5B H 0.453733 0.357450 0.073358 0.139 Uiso 1 1 calc R U . . .
H5C H 0.362002 0.329104 0.019075 0.139 Uiso 1 1 calc R U . . .
C6 C 0.7447(5) 0.29275(11) 0.1985(4) 0.0963(14) Uani 1 1 d . . . . .
H6A H 0.724465 0.296739 0.111184 0.144 Uiso 1 1 calc R U . . .
H6B H 0.749688 0.271970 0.211897 0.144 Uiso 1 1 calc R U . . .
H6C H 0.840958 0.301474 0.242046 0.144 Uiso 1 1 calc R U . . .
C7 C 0.7161(4) 0.28198(8) 0.4537(4) 0.0737(11) Uani 1 1 d . . . . .
H7A H 0.711518 0.287087 0.536011 0.111 Uiso 1 1 calc R U . . .
H7B H 0.817892 0.285637 0.445915 0.111 Uiso 1 1 calc R U . . .
H7C H 0.691728 0.261610 0.438858 0.111 Uiso 1 1 calc R U . . .
C8 C 0.4346(3) 0.31176(6) 0.4968(3) 0.0498(8) Uani 1 1 d . . . . .
H8 H 0.524122 0.306614 0.565316 0.060 Uiso 1 1 calc R U . A 1
C11 C 0.2537(4) 0.33188(8) 0.5969(4) 0.0713(11) Uani 1 1 d . . . . .
C14 C 0.3099(6) 0.33445(15) 0.7349(5) 0.128(2) Uani 1 1 d . . . . .
H14A H 0.411446 0.326282 0.762719 0.191 Uiso 1 1 calc R U . . .
H14B H 0.241719 0.324013 0.772493 0.191 Uiso 1 1 calc R U . . .
H14C H 0.312761 0.354717 0.758223 0.191 Uiso 1 1 calc R U . . .
C15 C 0.1102(4) 0.34994(10) 0.5507(5) 0.0918(14) Uani 1 1 d . . . . .
H15A H 0.033126 0.343297 0.589200 0.138 Uiso 1 1 calc R U . . .
H15B H 0.072541 0.347897 0.462051 0.138 Uiso 1 1 calc R U . . .
H15C H 0.133305 0.370138 0.571230 0.138 Uiso 1 1 calc R U . . .
C16 C 0.4873(3) 0.36099(6) 0.5864(3) 0.0412(7) Uani 1 1 d . . . . .
H16 H 0.534994 0.354939 0.672328 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6125(3) 0.36408(6) 0.5201(3) 0.0429(7) Uani 1 1 d . . . . .
H17A H 0.662209 0.345294 0.518807 0.051 Uiso 1 1 calc R U . . .
H17B H 0.567129 0.370082 0.434704 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7310(3) 0.38643(6) 0.5845(3) 0.0418(7) Uani 1 1 d . . . . .
H18A H 0.778745 0.380016 0.668917 0.050 Uiso 1 1 calc R U . . .
H18B H 0.810765 0.387754 0.541278 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6605(3) 0.41620(6) 0.5876(3) 0.0391(6) Uani 1 1 d . . . . .
H19 H 0.610297 0.421417 0.500994 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5343(3) 0.41336(7) 0.6517(3) 0.0544(8) Uani 1 1 d . . . . .
H20A H 0.484162 0.432167 0.651029 0.065 Uiso 1 1 calc R U . . .
H20B H 0.578557 0.407731 0.737671 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4160(3) 0.39078(7) 0.5884(3) 0.0540(8) Uani 1 1 d . . . . .
H21A H 0.336624 0.389511 0.632002 0.065 Uiso 1 1 calc R U . . .
H21B H 0.367789 0.396978 0.503805 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8578(4) 0.42792(7) 0.8546(3) 0.0505(8) Uani 1 1 d . . . . .
C24 C 0.8328(6) 0.40485(12) 1.0215(4) 0.0935(16) Uani 1 1 d . . . . .
C23 C 0.7486(5) 0.42904(13) 1.0089(4) 0.0878(15) Uani 1 1 d . . . . .
C25 C 0.6908(5) 0.47016(10) 0.8552(4) 0.0881(13) Uani 1 1 d . . . . .
H25A H 0.710812 0.474557 0.776987 0.132 Uiso 1 1 calc R U . . .
H25B H 0.728923 0.485767 0.912910 0.132 Uiso 1 1 calc R U . . .
H25C H 0.581885 0.468090 0.843512 0.132 Uiso 1 1 calc R U . . .
C26 C 1.0062(5) 0.38134(8) 0.9114(4) 0.0961(16) Uani 1 1 d . . . . .
H26A H 1.031653 0.368925 0.983485 0.144 Uiso 1 1 calc R U . . .
H26B H 1.098301 0.390242 0.900929 0.144 Uiso 1 1 calc R U . . .
H26C H 0.958691 0.369885 0.839212 0.144 Uiso 1 1 calc R U . . .
C27 C 0.8524(8) 0.38193(13) 1.1180(5) 0.156(3) Uani 1 1 d . . . . .
H27A H 0.957524 0.381629 1.167298 0.234 Uiso 1 1 calc R U . . .
H27B H 0.825938 0.363215 1.078978 0.234 Uiso 1 1 calc R U . . .
H27C H 0.786322 0.386079 1.170447 0.234 Uiso 1 1 calc R U . . .
C28 C 0.6511(8) 0.44274(17) 1.0821(6) 0.163(3) Uani 1 1 d . . . . .
H28A H 0.554415 0.448560 1.026888 0.244 Uiso 1 1 calc R U . . .
H28B H 0.702782 0.459617 1.125108 0.244 Uiso 1 1 calc R U . . .
H28C H 0.633398 0.428871 1.141326 0.244 Uiso 1 1 calc R U . . .
C29 C 0.9011(3) 0.43293(6) 0.7390(3) 0.0423(7) Uani 1 1 d . . . . .
H29 H 0.944064 0.414566 0.717637 0.051 Uiso 1 1 calc R U . . .
C30 C 1.0227(3) 0.45730(6) 0.7431(3) 0.0491(8) Uani 1 1 d . . . . .
C31 C 0.9432(4) 0.47648(7) 0.6332(3) 0.0559(8) Uani 1 1 d . . . . .
H31A H 0.901019 0.493797 0.662106 0.067 Uiso 1 1 calc R U . . .
H31B H 1.016438 0.482671 0.588656 0.067 Uiso 1 1 calc R U . . .
C32 C 0.8153(4) 0.45879(6) 0.5480(3) 0.0503(8) Uani 1 1 d . . . . .
C33 C 1.0654(4) 0.47479(7) 0.8629(3) 0.0674(10) Uani 1 1 d . . . . .
H33A H 1.110605 0.462016 0.931228 0.101 Uiso 1 1 calc R U . . .
H33B H 0.974674 0.483702 0.875959 0.101 Uiso 1 1 calc R U . . .
H33C H 1.138017 0.489750 0.857256 0.101 Uiso 1 1 calc R U . . .
C34 C 1.1690(4) 0.44355(9) 0.7270(4) 0.0813(12) Uani 1 1 d . . . . .
H34A H 1.242708 0.458630 0.725873 0.122 Uiso 1 1 calc R U . . .
H34B H 1.146239 0.432897 0.650075 0.122 Uiso 1 1 calc R U . . .
H34C H 1.210607 0.430423 0.794899 0.122 Uiso 1 1 calc R U . . .
C35 C 0.6812(4) 0.47834(8) 0.4844(4) 0.0755(12) Uani 1 1 d . . . . .
H35A H 0.602947 0.466810 0.429083 0.113 Uiso 1 1 calc R U . . .
H35B H 0.716216 0.493246 0.437874 0.113 Uiso 1 1 calc R U . . .
H35C H 0.639522 0.487335 0.545952 0.113 Uiso 1 1 calc R U . . .
C36 C 0.8711(5) 0.44220(9) 0.4517(3) 0.0729(11) Uani 1 1 d . . . . .
H36A H 0.952636 0.429179 0.492477 0.109 Uiso 1 1 calc R U . . .
H36B H 0.908605 0.455793 0.401083 0.109 Uiso 1 1 calc R U . . .
H36C H 0.787658 0.431092 0.400191 0.109 Uiso 1 1 calc R U . . .
C9 C 0.3125(18) 0.2905(4) 0.4936(12) 0.061(6) Uani 0.479(14) 1 d D . P B 1
C10 C 0.2500(11) 0.29876(17) 0.6013(12) 0.067(3) Uani 0.479(14) 1 d D . P B 1
H10A H 0.314911 0.291349 0.679330 0.081 Uiso 0.479(14) 1 calc R U P B 1
H10B H 0.146026 0.291529 0.589655 0.081 Uiso 0.479(14) 1 calc R U P B 1
C12 C 0.1822(11) 0.2889(2) 0.3726(10) 0.076(4) Uani 0.479(14) 1 d D . P B 1
H12A H 0.223589 0.283074 0.305468 0.114 Uiso 0.479(14) 1 calc R U P B 1
H12B H 0.134510 0.307763 0.354705 0.114 Uiso 0.479(14) 1 calc R U P B 1
H12C H 0.107028 0.274816 0.381801 0.114 Uiso 0.479(14) 1 calc R U P B 1
C13 C 0.3805(16) 0.2599(3) 0.5164(16) 0.088(5) Uani 0.479(14) 1 d D . P B 1
H13A H 0.461285 0.259708 0.592625 0.131 Uiso 0.479(14) 1 calc R U P B 1
H13B H 0.421473 0.254400 0.448715 0.131 Uiso 0.479(14) 1 calc R U P B 1
H13C H 0.301576 0.246317 0.522186 0.131 Uiso 0.479(14) 1 calc R U P B 1
C9' C 0.3139(17) 0.2848(4) 0.4888(12) 0.070(6) Uani 0.521(14) 1 d D . P B 2
C10' C 0.1858(12) 0.3023(2) 0.5166(14) 0.088(4) Uani 0.521(14) 1 d D . P B 2
H10C H 0.132510 0.290311 0.563638 0.105 Uiso 0.521(14) 1 calc R U P B 2
H10D H 0.112343 0.307840 0.439287 0.105 Uiso 0.521(14) 1 calc R U P B 2
C12' C 0.265(2) 0.2717(4) 0.3572(12) 0.144(8) Uani 0.521(14) 1 d D . P B 2
H12D H 0.211994 0.286247 0.299501 0.217 Uiso 0.521(14) 1 calc R U P B 2
H12E H 0.198072 0.255289 0.356159 0.217 Uiso 0.521(14) 1 calc R U P B 2
H12F H 0.354758 0.265269 0.333878 0.217 Uiso 0.521(14) 1 calc R U P B 2
C13' C 0.379(2) 0.2609(4) 0.5800(19) 0.125(8) Uani 0.521(14) 1 d D . P B 2
H13D H 0.422202 0.269319 0.660726 0.188 Uiso 0.521(14) 1 calc R U P B 2
H13E H 0.457297 0.250648 0.553745 0.188 Uiso 0.521(14) 1 calc R U P B 2
H13F H 0.298161 0.247545 0.584035 0.188 Uiso 0.521(14) 1 calc R U P B 2
S1 S 0.32731(11) 0.43322(2) 0.19642(9) 0.0683(3) Uani 1 1 d D . . . .
O1 O 0.3618(4) 0.46313(6) 0.1770(3) 0.1096(11) Uani 1 1 d D . . . .
O2 O 0.4477(3) 0.41732(6) 0.2781(2) 0.0736(7) Uani 1 1 d D . . . .
O3 O 0.2492(3) 0.41769(7) 0.0896(3) 0.0970(10) Uani 1 1 d D . . . .
C37 C 0.1876(4) 0.43782(9) 0.2829(4) 0.0748(11) Uani 1 1 d D . . . .
F1 F 0.2431(3) 0.45156(6) 0.3859(2) 0.0996(8) Uani 1 1 d D . . . .
F2 F 0.0669(3) 0.45246(6) 0.2164(3) 0.1064(9) Uani 1 1 d D . . . .
F3 F 0.1370(3) 0.41207(5) 0.3115(3) 0.0968(8) Uani 1 1 d . . . . .
S2 S 0.7868(3) 0.19350(6) 0.3259(3) 0.0654(6) Uani 0.772(5) 1 d D U P C 1
O4 O 0.8294(8) 0.17842(12) 0.2277(5) 0.1032(18) Uani 0.772(5) 1 d D U P C 1
O5 O 0.7518(5) 0.17476(10) 0.4122(4) 0.1035(15) Uani 0.772(5) 1 d D U P C 1
O6 O 0.6902(6) 0.21771(10) 0.2875(6) 0.125(2) Uani 0.772(5) 1 d D U P C 1
C38 C 0.9642(7) 0.20906(15) 0.4088(7) 0.0827(18) Uani 0.772(5) 1 d D U P C 1
F5 F 1.0722(5) 0.19001(11) 0.4477(7) 0.135(2) Uani 0.772(5) 1 d D U P C 1
F6 F 1.0141(8) 0.22646(13) 0.3295(6) 0.184(3) Uani 0.772(5) 1 d D U P C 1
F4 F 0.9617(10) 0.2269(2) 0.4903(9) 0.151(3) Uani 0.772(5) 1 d D U P C 1
S2' S 0.8012(15) 0.2022(3) 0.3336(12) 0.098(3) Uani 0.228(5) 1 d D U P C 2
O4' O 0.814(3) 0.2263(3) 0.2572(15) 0.135(5) Uani 0.228(5) 1 d D U P C 2
O5' O 0.6844(14) 0.2083(4) 0.3923(15) 0.109(5) Uani 0.228(5) 1 d D U P C 2
O6' O 0.802(3) 0.1740(4) 0.281(2) 0.151(8) Uani 0.228(5) 1 d D U P C 2
C38' C 0.9737(18) 0.2055(4) 0.4565(16) 0.078(4) Uani 0.228(5) 1 d D U P C 2
F4' F 1.089(2) 0.2060(5) 0.407(2) 0.131(6) Uani 0.228(5) 1 d D U P C 2
F5' F 0.965(3) 0.2305(5) 0.5173(19) 0.099(5) Uani 0.228(5) 1 d D U P C 2
F6' F 0.9862(16) 0.1872(3) 0.5381(12) 0.110(4) Uani 0.228(5) 1 d D U 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
N1 C8 1.474(4) . ?
N1 C16 1.487(3) . ?
N1 C11 1.514(4) . ?
N2 C29 1.458(4) . ?
N2 C19 1.475(3) . ?
N2 C32 1.487(4) . ?
N3 C1 1.344(4) . ?
N3 C3 1.387(5) . ?
N3 C7 1.469(4) . ?
N4 C1 1.337(4) . ?
N4 C2 1.391(5) . ?
N4 C4 1.469(4) . ?
N5 C24 1.359(6) . ?
N5 C22 1.368(4) . ?
N5 C26 1.470(6) . ?
N6 C22 1.327(4) . ?
N6 C23 1.410(5) . ?
N6 C25 1.444(5) . ?
C1 C8 1.501(5) . ?
C2 C3 1.350(5) . ?
C2 C5 1.499(5) . ?
C3 C6 1.502(6) . ?
C8 C9 1.48(2) . ?
C8 C9' 1.647(19) . ?
C11 C14 1.506(7) . ?
C11 C15 1.520(5) . ?
C11 C10 1.530(9) . ?
C11 C10' 1.664(10) . ?
C16 C21 1.523(4) . ?
C16 C17 1.531(4) . ?
C17 C18 1.528(4) . ?
C18 C19 1.522(4) . ?
C19 C20 1.520(4) . ?
C20 C21 1.530(4) . ?
C22 C29 1.479(4) . ?
C24 C23 1.341(7) . ?
C24 C27 1.494(6) . ?
C23 C28 1.505(8) . ?
C29 C30 1.571(4) . ?
C30 C34 1.531(5) . ?
C30 C33 1.531(5) . ?
C30 C31 1.537(4) . ?
C31 C32 1.531(4) . ?
C32 C36 1.524(5) . ?
C32 C35 1.533(5) . ?
C9 C10 1.523(14) . ?
C9 C13 1.535(13) . ?
C9 C12 1.551(13) . ?
C9' C13' 1.515(13) . ?
C9' C10' 1.520(13) . ?
C9' C12' 1.553(13) . ?
S1 O3 1.418(3) . ?
S1 O2 1.431(2) . ?
S1 O1 1.445(3) . ?
S1 C37 1.813(4) . ?
C37 F1 1.301(4) . ?
C37 F2 1.336(4) . ?
C37 F3 1.345(5) . ?
S2 O5 1.402(5) . ?
S2 O6 1.416(5) . ?
S2 O4 1.447(5) . ?
S2 C38 1.786(6) . ?
C38 F4 1.239(8) . ?
C38 F5 1.304(7) . ?
C38 F6 1.368(8) . ?
S2' O6' 1.426(13) . ?
S2' O5' 1.426(13) . ?
S2' O4' 1.433(13) . ?
S2' C38' 1.801(14) . ?
C38' F6' 1.233(17) . ?
C38' F4' 1.314(15) . ?
C38' F5' 1.356(16) . ?

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
C8 N1 C16 113.8(2) . . ?
C8 N1 C11 108.2(2) . . ?
C16 N1 C11 116.1(2) . . ?
C29 N2 C19 117.7(2) . . ?
C29 N2 C32 109.2(2) . . ?
C19 N2 C32 117.2(2) . . ?
C1 N3 C3 109.6(3) . . ?
C1 N3 C7 127.0(3) . . ?
C3 N3 C7 123.3(3) . . ?
C1 N4 C2 109.7(3) . . ?
C1 N4 C4 128.1(3) . . ?
C2 N4 C4 122.0(3) . . ?
C24 N5 C22 109.5(4) . . ?
C24 N5 C26 124.5(4) . . ?
C22 N5 C26 125.9(3) . . ?
C22 N6 C23 108.9(4) . . ?
C22 N6 C25 126.4(3) . . ?
C23 N6 C25 124.7(4) . . ?
N4 C1 N3 107.0(3) . . ?
N4 C1 C8 129.3(3) . . ?
N3 C1 C8 123.7(3) . . ?
C3 C2 N4 106.7(3) . . ?
C3 C2 C5 131.1(4) . . ?
N4 C2 C5 122.2(4) . . ?
C2 C3 N3 106.9(3) . . ?
C2 C3 C6 130.6(4) . . ?
N3 C3 C6 122.5(4) . . ?
N1 C8 C9 103.3(7) . . ?
N1 C8 C1 113.2(2) . . ?
C9 C8 C1 114.7(6) . . ?
N1 C8 C9' 110.9(5) . . ?
C1 C8 C9' 110.3(5) . . ?
C14 C11 N1 115.1(3) . . ?
C14 C11 C15 109.5(4) . . ?
N1 C11 C15 111.2(3) . . ?
C14 C11 C10 92.8(6) . . ?
N1 C11 C10 105.1(4) . . ?
C15 C11 C10 122.3(5) . . ?
C14 C11 C10' 126.9(6) . . ?
N1 C11 C10' 96.4(4) . . ?
C15 C11 C10' 96.0(5) . . ?
N1 C16 C21 111.2(2) . . ?
N1 C16 C17 112.8(2) . . ?
C21 C16 C17 107.5(2) . . ?
C18 C17 C16 110.8(2) . . ?
C19 C18 C17 111.8(2) . . ?
N2 C19 C20 113.0(2) . . ?
N2 C19 C18 115.8(2) . . ?
C20 C19 C18 108.2(2) . . ?
C19 C20 C21 111.4(3) . . ?
C16 C21 C20 111.8(2) . . ?
N6 C22 N5 106.9(3) . . ?
N6 C22 C29 129.0(3) . . ?
N5 C22 C29 123.9(3) . . ?
C23 C24 N5 107.8(4) . . ?
C23 C24 C27 128.2(6) . . ?
N5 C24 C27 123.9(6) . . ?
C24 C23 N6 106.8(4) . . ?
C24 C23 C28 134.3(5) . . ?
N6 C23 C28 118.9(6) . . ?
N2 C29 C22 111.1(2) . . ?
N2 C29 C30 107.3(2) . . ?
C22 C29 C30 116.1(2) . . ?
C34 C30 C33 107.5(3) . . ?
C34 C30 C31 112.3(3) . . ?
C33 C30 C31 111.1(3) . . ?
C34 C30 C29 109.3(3) . . ?
C33 C30 C29 114.4(3) . . ?
C31 C30 C29 102.3(2) . . ?
C32 C31 C30 108.2(2) . . ?
N2 C32 C36 113.9(3) . . ?
N2 C32 C31 101.3(2) . . ?
C36 C32 C31 111.7(3) . . ?
N2 C32 C35 108.9(3) . . ?
C36 C32 C35 109.8(3) . . ?
C31 C32 C35 110.9(3) . . ?
C8 C9 C10 104.8(10) . . ?
C8 C9 C13 109.8(11) . . ?
C10 C9 C13 108.5(13) . . ?
C8 C9 C12 116.6(11) . . ?
C10 C9 C12 110.6(11) . . ?
C13 C9 C12 106.4(12) . . ?
C9 C10 C11 102.0(10) . . ?
C13' C9' C10' 115.2(13) . . ?
C13' C9' C12' 108.9(13) . . ?
C10' C9' C12' 111.5(12) . . ?
C13' C9' C8 112.3(11) . . ?
C10' C9' C8 97.3(9) . . ?
C12' C9' C8 111.2(10) . . ?
C9' C10' C11 110.7(8) . . ?
O3 S1 O2 114.23(18) . . ?
O3 S1 O1 115.7(2) . . ?
O2 S1 O1 115.28(19) . . ?
O3 S1 C37 104.6(2) . . ?
O2 S1 C37 103.98(17) . . ?
O1 S1 C37 100.5(2) . . ?
F1 C37 F2 108.6(3) . . ?
F1 C37 F3 107.0(4) . . ?
F2 C37 F3 107.3(3) . . ?
F1 C37 S1 112.2(3) . . ?
F2 C37 S1 110.4(3) . . ?
F3 C37 S1 111.2(3) . . ?
O5 S2 O6 117.3(4) . . ?
O5 S2 O4 113.1(3) . . ?
O6 S2 O4 114.7(4) . . ?
O5 S2 C38 103.2(4) . . ?
O6 S2 C38 104.1(3) . . ?
O4 S2 C38 101.7(4) . . ?
F4 C38 F5 111.2(7) . . ?
F4 C38 F6 99.8(7) . . ?
F5 C38 F6 105.2(7) . . ?
F4 C38 S2 117.4(6) . . ?
F5 C38 S2 113.6(5) . . ?
F6 C38 S2 107.9(5) . . ?
O6' S2' O5' 117.5(16) . . ?
O6' S2' O4' 116.7(15) . . ?
O5' S2' O4' 108.6(13) . . ?
O6' S2' C38' 107.1(13) . . ?
O5' S2' C38' 103.4(10) . . ?
O4' S2' C38' 101.4(11) . . ?
F6' C38' F4' 113.9(18) . . ?
F6' C38' F5' 102.2(16) . . ?
F4' C38' F5' 111.0(18) . . ?
F6' C38' S2' 113.7(13) . . ?
F4' C38' S2' 107.9(14) . . ?
F5' C38' S2' 107.9(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N4 C1 N3 -1.1(3) . . . . ?
C4 N4 C1 N3 -178.0(3) . . . . ?
C2 N4 C1 C8 -179.4(3) . . . . ?
C4 N4 C1 C8 3.8(5) . . . . ?
C3 N3 C1 N4 0.6(3) . . . . ?
C7 N3 C1 N4 177.5(3) . . . . ?
C3 N3 C1 C8 178.9(3) . . . . ?
C7 N3 C1 C8 -4.2(5) . . . . ?
C1 N4 C2 C3 1.2(4) . . . . ?
C4 N4 C2 C3 178.3(3) . . . . ?
C1 N4 C2 C5 -179.2(3) . . . . ?
C4 N4 C2 C5 -2.1(5) . . . . ?
N4 C2 C3 N3 -0.8(4) . . . . ?
C5 C2 C3 N3 179.6(4) . . . . ?
N4 C2 C3 C6 179.5(4) . . . . ?
C5 C2 C3 C6 0.0(7) . . . . ?
C1 N3 C3 C2 0.2(4) . . . . ?
C7 N3 C3 C2 -176.8(3) . . . . ?
C1 N3 C3 C6 179.9(3) . . . . ?
C7 N3 C3 C6 2.8(5) . . . . ?
C16 N1 C8 C9 156.2(6) . . . . ?
C11 N1 C8 C9 25.5(6) . . . . ?
C16 N1 C8 C1 -79.3(3) . . . . ?
C11 N1 C8 C1 150.1(3) . . . . ?
C16 N1 C8 C9' 156.1(6) . . . . ?
C11 N1 C8 C9' 25.4(6) . . . . ?
N4 C1 C8 N1 -37.1(4) . . . . ?
N3 C1 C8 N1 144.9(3) . . . . ?
N4 C1 C8 C9 81.0(7) . . . . ?
N3 C1 C8 C9 -97.0(7) . . . . ?
N4 C1 C8 C9' 87.8(6) . . . . ?
N3 C1 C8 C9' -90.2(6) . . . . ?
C8 N1 C11 C14 99.0(4) . . . . ?
C16 N1 C11 C14 -30.4(5) . . . . ?
C8 N1 C11 C15 -135.9(3) . . . . ?
C16 N1 C11 C15 94.8(4) . . . . ?
C8 N1 C11 C10 -1.6(6) . . . . ?
C16 N1 C11 C10 -130.9(6) . . . . ?
C8 N1 C11 C10' -37.0(6) . . . . ?
C16 N1 C11 C10' -166.3(5) . . . . ?
C8 N1 C16 C21 166.5(3) . . . . ?
C11 N1 C16 C21 -66.8(3) . . . . ?
C8 N1 C16 C17 45.7(3) . . . . ?
C11 N1 C16 C17 172.3(3) . . . . ?
N1 C16 C17 C18 -179.2(2) . . . . ?
C21 C16 C17 C18 57.9(3) . . . . ?
C16 C17 C18 C19 -59.9(3) . . . . ?
C29 N2 C19 C20 90.3(3) . . . . ?
C32 N2 C19 C20 -136.2(3) . . . . ?
C29 N2 C19 C18 -35.3(3) . . . . ?
C32 N2 C19 C18 98.2(3) . . . . ?
C17 C18 C19 N2 -174.7(2) . . . . ?
C17 C18 C19 C20 57.3(3) . . . . ?
N2 C19 C20 C21 174.1(2) . . . . ?
C18 C19 C20 C21 -56.3(3) . . . . ?
N1 C16 C21 C20 178.4(3) . . . . ?
C17 C16 C21 C20 -57.8(3) . . . . ?
C19 C20 C21 C16 58.9(4) . . . . ?
C23 N6 C22 N5 -0.6(4) . . . . ?
C25 N6 C22 N5 -178.3(3) . . . . ?
C23 N6 C22 C29 175.0(3) . . . . ?
C25 N6 C22 C29 -2.7(5) . . . . ?
C24 N5 C22 N6 0.6(4) . . . . ?
C26 N5 C22 N6 -177.4(3) . . . . ?
C24 N5 C22 C29 -175.4(3) . . . . ?
C26 N5 C22 C29 6.6(5) . . . . ?
C22 N5 C24 C23 -0.2(4) . . . . ?
C26 N5 C24 C23 177.8(3) . . . . ?
C22 N5 C24 C27 179.1(4) . . . . ?
C26 N5 C24 C27 -2.8(6) . . . . ?
N5 C24 C23 N6 -0.2(4) . . . . ?
C27 C24 C23 N6 -179.5(4) . . . . ?
N5 C24 C23 C28 -178.3(5) . . . . ?
C27 C24 C23 C28 2.4(9) . . . . ?
C22 N6 C23 C24 0.5(4) . . . . ?
C25 N6 C23 C24 178.2(4) . . . . ?
C22 N6 C23 C28 179.0(4) . . . . ?
C25 N6 C23 C28 -3.3(6) . . . . ?
C19 N2 C29 C22 -72.3(3) . . . . ?
C32 N2 C29 C22 150.9(2) . . . . ?
C19 N2 C29 C30 159.9(2) . . . . ?
C32 N2 C29 C30 23.0(3) . . . . ?
N6 C22 C29 N2 -46.0(4) . . . . ?
N5 C22 C29 N2 129.0(3) . . . . ?
N6 C22 C29 C30 77.0(4) . . . . ?
N5 C22 C29 C30 -108.0(3) . . . . ?
N2 C29 C30 C34 -121.2(3) . . . . ?
C22 C29 C30 C34 113.8(3) . . . . ?
N2 C29 C30 C33 118.2(3) . . . . ?
C22 C29 C30 C33 -6.7(4) . . . . ?
N2 C29 C30 C31 -2.1(3) . . . . ?
C22 C29 C30 C31 -127.0(3) . . . . ?
C34 C30 C31 C32 98.3(3) . . . . ?
C33 C30 C31 C32 -141.3(3) . . . . ?
C29 C30 C31 C32 -18.8(3) . . . . ?
C29 N2 C32 C36 86.4(3) . . . . ?
C19 N2 C32 C36 -50.7(3) . . . . ?
C29 N2 C32 C31 -33.7(3) . . . . ?
C19 N2 C32 C31 -170.8(2) . . . . ?
C29 N2 C32 C35 -150.6(3) . . . . ?
C19 N2 C32 C35 72.3(3) . . . . ?
C30 C31 C32 N2 32.0(3) . . . . ?
C30 C31 C32 C36 -89.7(3) . . . . ?
C30 C31 C32 C35 147.5(3) . . . . ?
N1 C8 C9 C10 -40.0(9) . . . . ?
C1 C8 C9 C10 -163.5(7) . . . . ?
N1 C8 C9 C13 -156.3(11) . . . . ?
C1 C8 C9 C13 80.1(12) . . . . ?
N1 C8 C9 C12 82.7(11) . . . . ?
C1 C8 C9 C12 -40.9(13) . . . . ?
C8 C9 C10 C11 38.6(11) . . . . ?
C13 C9 C10 C11 155.9(11) . . . . ?
C12 C9 C10 C11 -87.8(13) . . . . ?
C14 C11 C10 C9 -139.0(8) . . . . ?
N1 C11 C10 C9 -22.1(9) . . . . ?
C15 C11 C10 C9 105.7(8) . . . . ?
N1 C8 C9' C13' -120.1(11) . . . . ?
C1 C8 C9' C13' 113.7(11) . . . . ?
N1 C8 C9' C10' 1.0(10) . . . . ?
C1 C8 C9' C10' -125.2(8) . . . . ?
N1 C8 C9' C12' 117.6(12) . . . . ?
C1 C8 C9' C12' -8.7(13) . . . . ?
C13' C9' C10' C11 93.9(16) . . . . ?
C12' C9' C10' C11 -141.4(12) . . . . ?
C8 C9' C10' C11 -25.1(12) . . . . ?
C14 C11 C10' C9' -88.2(11) . . . . ?
N1 C11 C10' C9' 39.9(11) . . . . ?
C15 C11 C10' C9' 152.0(10) . . . . ?
O3 S1 C37 F1 179.1(3) . . . . ?
O2 S1 C37 F1 59.0(3) . . . . ?
O1 S1 C37 F1 -60.6(3) . . . . ?
O3 S1 C37 F2 -59.7(3) . . . . ?
O2 S1 C37 F2 -179.8(3) . . . . ?
O1 S1 C37 F2 60.6(3) . . . . ?
O3 S1 C37 F3 59.4(3) . . . . ?
O2 S1 C37 F3 -60.7(3) . . . . ?
O1 S1 C37 F3 179.7(3) . . . . ?
O5 S2 C38 F4 -72.3(8) . . . . ?
O6 S2 C38 F4 50.7(9) . . . . ?
O4 S2 C38 F4 170.3(8) . . . . ?
O5 S2 C38 F5 59.9(8) . . . . ?
O6 S2 C38 F5 -177.1(7) . . . . ?
O4 S2 C38 F5 -57.6(8) . . . . ?
O5 S2 C38 F6 176.0(5) . . . . ?
O6 S2 C38 F6 -60.9(7) . . . . ?
O4 S2 C38 F6 58.6(6) . . . . ?
O6' S2' C38' F6' -60(2) . . . . ?
O5' S2' C38' F6' 65.2(18) . . . . ?
O4' S2' C38' F6' 177.7(16) . . . . ?
O6' S2' C38' F4' 68(2) . . . . ?
O5' S2' C38' F4' -167.5(17) . . . . ?
O4' S2' C38' F4' -55.0(19) . . . . ?
O6' S2' C38' F5' -172.2(19) . . . . ?
O5' S2' C38' F5' -47.5(19) . . . . ?
O4' S2' C38' F5' 65.0(18) . . . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.049



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

data_AJ0161RT
_database_code_depnum_ccdc_archive 'CCDC 2161952'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-09-21 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         'C33 H60 N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C35 H60 F6 N6 O6 S2'
_chemical_formula_weight         839.01

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

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

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

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

_cell_length_a                   16.4086(4)
_cell_length_b                   22.9375(7)
_cell_length_c                   11.3222(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.679(2)
_cell_angle_gamma                90
_cell_volume                     4223.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    17614
_cell_measurement_theta_min      2.7190
_cell_measurement_theta_max      26.8560

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.269
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56617
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         28.943
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9882
_reflns_number_gt                7421
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0830P)²+1.3987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9882
_refine_ls_number_parameters     648
_refine_ls_number_restraints     567
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.047
_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
N1 N 0.10983(9) 0.58828(7) 0.79575(14) 0.0433(4) Uani 1 1 d . . . . .
N2 N 0.13560(11) 0.60616(7) 1.06111(15) 0.0497(4) Uani 1 1 d . . . . .
N3 N 0.23192(10) 0.66574(7) 1.03298(15) 0.0484(4) Uani 1 1 d . . . . .
N4 N 0.24682(9) 0.39486(7) 0.75883(13) 0.0409(3) Uani 1 1 d . . . . .
N5 N 0.45499(9) 0.40302(7) 0.91910(13) 0.0421(3) Uani 1 1 d . . . . .
N6 N 0.42330(10) 0.43045(7) 0.73795(14) 0.0461(4) Uani 1 1 d . . . . .
C1 C 0.17945(13) 0.54886(10) 0.7986(2) 0.0568(5) Uani 1 1 d . . . . .
H1A H 0.207573 0.547415 0.881524 0.068 Uiso 1 1 calc R U . . .
H1B H 0.218613 0.566080 0.749029 0.068 Uiso 1 1 calc R U . . .
C2 C 0.16245(14) 0.48723(10) 0.7573(2) 0.0586(5) Uani 1 1 d . . . . .
H2A H 0.161391 0.484753 0.669861 0.070 Uiso 1 1 calc R U . . .
H2B H 0.108309 0.474450 0.777333 0.070 Uiso 1 1 calc R U . . .
C3 C 0.22954(14) 0.44863(9) 0.8189(2) 0.0558(5) Uani 1 1 d . . . . .
H3A H 0.280901 0.471752 0.831933 0.067 Uiso 1 1 calc R U . . .
H3B H 0.214921 0.438361 0.898320 0.067 Uiso 1 1 calc R U . . .
C4 C 0.13631(12) 0.64407(9) 0.84810(17) 0.0454(4) Uani 1 1 d . . . . .
C5 C 0.06304(13) 0.68755(9) 0.8146(2) 0.0538(5) Uani 1 1 d . . . . .
C6 C 0.01133(14) 0.65484(11) 0.7131(2) 0.0624(6) Uani 1 1 d . . . . .
H6A H -0.041443 0.642527 0.738623 0.075 Uiso 1 1 calc R U . . .
H6B H -0.000899 0.680766 0.643063 0.075 Uiso 1 1 calc R U . . .
C7 C 0.05899(12) 0.60136(10) 0.67971(17) 0.0499(5) Uani 1 1 d . . . . .
C8 C 0.0118(2) 0.69977(14) 0.9140(3) 0.0868(9) Uani 1 1 d . . . . .
H8A H -0.034331 0.725220 0.884238 0.130 Uiso 1 1 calc R U . . .
H8B H 0.046083 0.718992 0.980311 0.130 Uiso 1 1 calc R U . . .
H8C H -0.009283 0.662966 0.941796 0.130 Uiso 1 1 calc R U . . .
C9 C 0.0972(2) 0.74530(13) 0.7744(4) 0.1013(11) Uani 1 1 d . . . . .
H9A H 0.051773 0.769994 0.738727 0.152 Uiso 1 1 calc R U . . .
H9B H 0.134529 0.737600 0.715455 0.152 Uiso 1 1 calc R U . . .
H9C H 0.127337 0.765268 0.843406 0.152 Uiso 1 1 calc R U . . .
C10 C -0.00142(14) 0.55203(12) 0.6437(2) 0.0671(6) Uani 1 1 d . . . . .
H10A H 0.028414 0.518221 0.618414 0.101 Uiso 1 1 calc R U . . .
H10B H -0.042227 0.564934 0.577742 0.101 Uiso 1 1 calc R U . . .
H10C H -0.029298 0.541188 0.711848 0.101 Uiso 1 1 calc R U . . .
C11 C 0.10974(17) 0.61398(16) 0.5792(2) 0.0823(9) Uani 1 1 d . . . . .
H11A H 0.149729 0.644796 0.604081 0.123 Uiso 1 1 calc R U . . .
H11B H 0.073235 0.626712 0.508238 0.123 Uiso 1 1 calc R U . . .
H11C H 0.138853 0.578534 0.560573 0.123 Uiso 1 1 calc R U . . .
C12 C 0.16584(12) 0.63819(8) 0.97920(17) 0.0434(4) Uani 1 1 d . . . . .
C13 C 0.18342(16) 0.61393(10) 1.17020(19) 0.0577(6) Uani 1 1 d . . . . .
C14 C 0.24408(15) 0.65133(9) 1.15362(18) 0.0562(5) Uani 1 1 d . . . . .
C15 C 0.06635(16) 0.56503(11) 1.0421(2) 0.0688(6) Uani 1 1 d . . . . .
H15A H 0.040162 0.567566 0.959264 0.103 Uiso 1 1 calc R U . . .
H15B H 0.026142 0.574830 1.095675 0.103 Uiso 1 1 calc R U . . .
H15C H 0.086595 0.525281 1.058768 0.103 Uiso 1 1 calc R U . . .
C16 C 0.28538(16) 0.70626(12) 0.9789(2) 0.0729(7) Uani 1 1 d . . . . .
H16A H 0.285220 0.696251 0.894747 0.109 Uiso 1 1 calc R U . . .
H16B H 0.341547 0.703432 1.020641 0.109 Uiso 1 1 calc R U . . .
H16C H 0.265091 0.746171 0.985267 0.109 Uiso 1 1 calc R U . . .
C17 C 0.1650(2) 0.58419(14) 1.2804(2) 0.0915(10) Uani 1 1 d . . . . .
H17A H 0.206836 0.594627 1.347042 0.137 Uiso 1 1 calc R U . . .
H17B H 0.165176 0.541875 1.268425 0.137 Uiso 1 1 calc R U . . .
H17C H 0.110729 0.596472 1.298243 0.137 Uiso 1 1 calc R U . . .
C18 C 0.3132(2) 0.67436(13) 1.2378(3) 0.0848(9) Uani 1 1 d . . . . .
H18A H 0.307315 0.661532 1.318820 0.127 Uiso 1 1 calc R U . . .
H18B H 0.312821 0.717060 1.234675 0.127 Uiso 1 1 calc R U . . .
H18C H 0.365233 0.659771 1.215817 0.127 Uiso 1 1 calc R U . . .
C19 C 0.31804(11) 0.36596(8) 0.82440(17) 0.0411(4) Uani 1 1 d . . . . .
C20 C 0.32030(13) 0.30345(9) 0.76964(19) 0.0505(5) Uani 1 1 d . . . . .
C21 C 0.23391(15) 0.29804(10) 0.7017(3) 0.0685(7) Uani 1 1 d . . . . .
H21A H 0.208956 0.260541 0.721130 0.082 Uiso 1 1 calc R U . . .
H21B H 0.236244 0.299143 0.614774 0.082 Uiso 1 1 calc R U . . .
C22 C 0.18207(12) 0.34909(9) 0.73793(18) 0.0479(5) Uani 1 1 d . . . . .
C23 C 0.38485(19) 0.29556(12) 0.6855(3) 0.0808(8) Uani 1 1 d . . . . .
H23A H 0.439723 0.302371 0.729109 0.121 Uiso 1 1 calc R U . . .
H23B H 0.374522 0.323468 0.619620 0.121 Uiso 1 1 calc R U . . .
H23C H 0.381728 0.255773 0.653623 0.121 Uiso 1 1 calc R U . . .
C24 C 0.33798(18) 0.25871(11) 0.8695(3) 0.0765(7) Uani 1 1 d . . . . .
H24A H 0.297243 0.262669 0.924855 0.115 Uiso 1 1 calc R U . . .
H24B H 0.393156 0.265339 0.912242 0.115 Uiso 1 1 calc R U . . .
H24C H 0.334881 0.219363 0.835402 0.115 Uiso 1 1 calc R U . . .
C25 C 0.11738(14) 0.36490(11) 0.6331(2) 0.0615(6) Uani 1 1 d . . . . .
H25A H 0.079653 0.394002 0.658664 0.092 Uiso 1 1 calc R U . . .
H25B H 0.086429 0.329886 0.605094 0.092 Uiso 1 1 calc R U . . .
H25C H 0.144520 0.380960 0.568266 0.092 Uiso 1 1 calc R U . . .
C26 C 0.14055(17) 0.33522(15) 0.8469(2) 0.0804(8) Uani 1 1 d . . . . .
H26A H 0.182330 0.324492 0.913456 0.121 Uiso 1 1 calc R U . . .
H26B H 0.102238 0.302677 0.828714 0.121 Uiso 1 1 calc R U . . .
H26C H 0.110337 0.369569 0.868736 0.121 Uiso 1 1 calc R U . . .
C27 C 0.39630(11) 0.40021(8) 0.82534(16) 0.0405(4) Uani 1 1 d . . . . .
C28 C 0.52154(11) 0.43487(9) 0.88993(17) 0.0453(4) Uani 1 1 d . . . . .
C29 C 0.50188(12) 0.45212(9) 0.77612(18) 0.0497(5) Uani 1 1 d . . . . .
C30 C 0.45217(14) 0.37786(12) 1.03816(19) 0.0627(6) Uani 1 1 d . . . . .
H30A H 0.395248 0.377634 1.055545 0.094 Uiso 1 1 calc R U . . .
H30B H 0.486152 0.401367 1.098060 0.094 Uiso 1 1 calc R U . . .
H30C H 0.473243 0.337849 1.040097 0.094 Uiso 1 1 calc R U . . .
C31 C 0.37901(15) 0.44291(12) 0.61880(19) 0.0640(6) Uani 1 1 d . . . . .
H31A H 0.324814 0.424258 0.610526 0.096 Uiso 1 1 calc R U . . .
H31B H 0.410487 0.427617 0.557897 0.096 Uiso 1 1 calc R U . . .
H31C H 0.372264 0.485138 0.608673 0.096 Uiso 1 1 calc R U . . .
C32 C 0.59678(13) 0.44615(11) 0.9758(2) 0.0613(6) Uani 1 1 d . . . . .
H32A H 0.636181 0.468574 0.936224 0.092 Uiso 1 1 calc R U . . .
H32B H 0.621642 0.408958 1.003805 0.092 Uiso 1 1 calc R U . . .
H32C H 0.582048 0.468345 1.043780 0.092 Uiso 1 1 calc R U . . .
C33 C 0.54829(16) 0.48730(13) 0.6972(2) 0.0743(7) Uani 1 1 d . . . . .
H33A H 0.600290 0.500321 0.742145 0.111 Uiso 1 1 calc R U . . .
H33B H 0.515511 0.521328 0.667928 0.111 Uiso 1 1 calc R U . . .
H33C H 0.559634 0.463444 0.629452 0.111 Uiso 1 1 calc R U . . .
H4 H 0.1857(13) 0.6575(9) 0.8130(18) 0.043(5) Uiso 1 1 d . . . . .
H19 H 0.3121(12) 0.3626(8) 0.9091(19) 0.041(5) Uiso 1 1 d . . . . .
S1 S 0.22373(3) 0.41639(3) 0.15991(4) 0.05618(17) Uani 1 1 d . . . . .
C34 C 0.24236(15) 0.40638(11) 0.3198(2) 0.0602(6) Uani 1 1 d . . . . .
F1 F 0.2289(13) 0.4535(5) 0.3778(9) 0.110(3) Uani 0.54(3) 1 d D . P A 1
F2 F 0.3222(6) 0.3940(5) 0.3549(11) 0.078(2) Uani 0.54(3) 1 d D . P A 1
F3 F 0.2004(9) 0.3636(6) 0.3595(13) 0.092(3) Uani 0.54(3) 1 d D . P A 1
O1 O 0.1333(9) 0.4186(9) 0.131(2) 0.066(3) Uani 0.54(3) 1 d D . P A 1
O2 O 0.2576(10) 0.4723(7) 0.1404(14) 0.091(3) Uani 0.54(3) 1 d D . P A 1
O3 O 0.2611(9) 0.3688(7) 0.1164(13) 0.100(4) Uani 0.54(3) 1 d D . P A 1
F1' F 0.2074(9) 0.4491(6) 0.3792(12) 0.085(3) Uani 0.46(3) 1 d D . P A 2
F2' F 0.3196(8) 0.4042(9) 0.3589(11) 0.100(4) Uani 0.46(3) 1 d D . P A 2
F3' F 0.2064(11) 0.3571(6) 0.3465(16) 0.086(4) Uani 0.46(3) 1 d D . P A 2
O1' O 0.1430(11) 0.4316(11) 0.139(3) 0.071(4) Uani 0.46(3) 1 d D . P A 2
O2' O 0.2822(12) 0.4606(8) 0.1427(17) 0.093(4) Uani 0.46(3) 1 d D . P A 2
O3' O 0.2473(11) 0.3590(6) 0.1202(16) 0.089(4) Uani 0.46(3) 1 d D . P A 2
S2 S 0.64141(16) 0.36841(12) 0.35978(19) 0.0489(6) Uani 0.602(7) 1 d D U P B 1
O4 O 0.6164(5) 0.4048(3) 0.2625(5) 0.110(3) Uani 0.602(7) 1 d D U P B 1
O5 O 0.6612(4) 0.4003(3) 0.4669(4) 0.125(2) Uani 0.602(7) 1 d D U P B 1
O6 O 0.6988(3) 0.3250(2) 0.3471(7) 0.1037(19) Uani 0.602(7) 1 d D U P B 1
C35 C 0.5512(5) 0.3301(4) 0.3845(10) 0.094(2) Uani 0.602(7) 1 d D U P B 1
F4 F 0.5293(4) 0.2962(3) 0.2870(6) 0.186(3) Uani 0.602(7) 1 d D U P B 1
F5 F 0.4867(3) 0.3614(3) 0.3932(10) 0.156(3) Uani 0.602(7) 1 d D U P B 1
F6 F 0.5608(5) 0.2968(3) 0.4778(7) 0.131(3) Uani 0.602(7) 1 d D U P B 1
S2' S 0.6338(4) 0.3640(3) 0.3529(5) 0.0986(18) Uani 0.398(7) 1 d D U P B 2
O4' O 0.6157(10) 0.4186(4) 0.3070(13) 0.129(4) Uani 0.398(7) 1 d D U P B 2
O5' O 0.6915(5) 0.3578(7) 0.4550(9) 0.152(4) Uani 0.398(7) 1 d D U P B 2
O6' O 0.6563(8) 0.3264(4) 0.2718(10) 0.146(4) Uani 0.398(7) 1 d D U P B 2
C35' C 0.5415(7) 0.3378(6) 0.3988(11) 0.080(3) Uani 0.398(7) 1 d D U P B 2
F4' F 0.5500(6) 0.2804(4) 0.4245(13) 0.124(4) Uani 0.398(7) 1 d D U P B 2
F5' F 0.4843(4) 0.3399(5) 0.3087(7) 0.116(3) Uani 0.398(7) 1 d D U P B 2
F6' F 0.5213(7) 0.3690(5) 0.4848(9) 0.162(4) Uani 0.398(7) 1 d D U 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
N1 C4 1.452(3) . ?
N1 C1 1.454(3) . ?
N1 C7 1.490(2) . ?
N2 C12 1.330(3) . ?
N2 C13 1.383(3) . ?
N2 C15 1.471(3) . ?
N3 C12 1.330(3) . ?
N3 C14 1.394(3) . ?
N3 C16 1.467(3) . ?
N4 C3 1.454(2) . ?
N4 C19 1.457(2) . ?
N4 C22 1.490(2) . ?
N5 C27 1.336(2) . ?
N5 C28 1.390(2) . ?
N5 C30 1.473(3) . ?
N6 C27 1.332(2) . ?
N6 C29 1.396(2) . ?
N6 C31 1.472(2) . ?
C1 C2 1.503(3) . ?
C2 C3 1.508(3) . ?
C4 C12 1.505(3) . ?
C4 C5 1.569(3) . ?
C5 C8 1.518(4) . ?
C5 C6 1.531(3) . ?
C5 C9 1.531(4) . ?
C6 C7 1.529(3) . ?
C7 C10 1.524(3) . ?
C7 C11 1.525(3) . ?
C13 C14 1.346(4) . ?
C13 C17 1.488(3) . ?
C14 C18 1.478(3) . ?
C19 C27 1.504(3) . ?
C19 C20 1.565(3) . ?
C20 C21 1.525(3) . ?
C20 C24 1.526(3) . ?
C20 C23 1.527(3) . ?
C21 C22 1.535(3) . ?
C22 C26 1.520(3) . ?
C22 C25 1.527(3) . ?
C28 C29 1.345(3) . ?
C28 C32 1.488(3) . ?
C29 C33 1.487(3) . ?
S1 O1' 1.359(18) . ?
S1 O3 1.375(11) . ?
S1 O2 1.427(14) . ?
S1 O2' 1.428(13) . ?
S1 O3' 1.459(11) . ?
S1 O1 1.477(15) . ?
S1 C34 1.810(2) . ?
C34 F2' 1.286(13) . ?
C34 F1 1.298(10) . ?
C34 F3 1.312(13) . ?
C34 F3' 1.328(13) . ?
C34 F2 1.348(10) . ?
C34 F1' 1.358(13) . ?
S2 O6 1.391(5) . ?
S2 O4 1.399(5) . ?
S2 O5 1.417(5) . ?
S2 C35 1.775(7) . ?
C35 F5 1.293(9) . ?
C35 F6 1.297(11) . ?
C35 F4 1.359(11) . ?
S2' O6' 1.347(8) . ?
S2' O4' 1.372(10) . ?
S2' O5' 1.401(8) . ?
S2' C35' 1.770(10) . ?
C35' F6' 1.286(13) . ?
C35' F5' 1.292(13) . ?
C35' F4' 1.352(15) . ?

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 C1 110.35(15) . . ?
C4 N1 C7 106.51(15) . . ?
C1 N1 C7 119.37(16) . . ?
C12 N2 C13 109.36(18) . . ?
C12 N2 C15 127.26(19) . . ?
C13 N2 C15 123.24(19) . . ?
C12 N3 C14 109.70(18) . . ?
C12 N3 C16 127.33(18) . . ?
C14 N3 C16 122.96(19) . . ?
C3 N4 C19 109.93(14) . . ?
C3 N4 C22 119.50(16) . . ?
C19 N4 C22 105.46(14) . . ?
C27 N5 C28 110.02(16) . . ?
C27 N5 C30 126.93(17) . . ?
C28 N5 C30 123.04(16) . . ?
C27 N6 C29 109.93(16) . . ?
C27 N6 C31 127.55(17) . . ?
C29 N6 C31 122.48(17) . . ?
N1 C1 C2 117.74(17) . . ?
C1 C2 C3 108.35(17) . . ?
N4 C3 C2 117.24(17) . . ?
N1 C4 C12 111.29(16) . . ?
N1 C4 C5 106.48(15) . . ?
C12 C4 C5 115.52(17) . . ?
C8 C5 C6 109.9(2) . . ?
C8 C5 C9 108.8(2) . . ?
C6 C5 C9 112.9(2) . . ?
C8 C5 C4 114.83(19) . . ?
C6 C5 C4 101.53(17) . . ?
C9 C5 C4 108.8(2) . . ?
C7 C6 C5 109.17(17) . . ?
N1 C7 C10 110.73(18) . . ?
N1 C7 C11 113.54(17) . . ?
C10 C7 C11 110.0(2) . . ?
N1 C7 C6 100.85(16) . . ?
C10 C7 C6 109.03(18) . . ?
C11 C7 C6 112.4(2) . . ?
N3 C12 N2 107.49(17) . . ?
N3 C12 C4 122.98(17) . . ?
N2 C12 C4 129.52(18) . . ?
C14 C13 N2 107.41(18) . . ?
C14 C13 C17 130.3(2) . . ?
N2 C13 C17 122.3(2) . . ?
C13 C14 N3 106.04(19) . . ?
C13 C14 C18 131.0(2) . . ?
N3 C14 C18 123.0(2) . . ?
N4 C19 C27 113.06(15) . . ?
N4 C19 C20 105.95(14) . . ?
C27 C19 C20 114.58(16) . . ?
C21 C20 C24 113.0(2) . . ?
C21 C20 C23 110.5(2) . . ?
C24 C20 C23 107.7(2) . . ?
C21 C20 C19 101.82(16) . . ?
C24 C20 C19 109.59(18) . . ?
C23 C20 C19 114.27(18) . . ?
C20 C21 C22 108.29(17) . . ?
N4 C22 C26 113.94(18) . . ?
N4 C22 C25 111.29(17) . . ?
C26 C22 C25 109.88(19) . . ?
N4 C22 C21 99.86(16) . . ?
C26 C22 C21 112.5(2) . . ?
C25 C22 C21 109.02(18) . . ?
N6 C27 N5 106.81(16) . . ?
N6 C27 C19 129.43(16) . . ?
N5 C27 C19 123.70(16) . . ?
C29 C28 N5 106.67(16) . . ?
C29 C28 C32 130.25(19) . . ?
N5 C28 C32 123.08(18) . . ?
C28 C29 N6 106.56(17) . . ?
C28 C29 C33 131.21(19) . . ?
N6 C29 C33 122.23(19) . . ?
O3 S1 O2 117.1(7) . . ?
O1' S1 O2' 116.8(11) . . ?
O1' S1 O3' 118.0(10) . . ?
O2' S1 O3' 112.8(9) . . ?
O3 S1 O1 115.5(8) . . ?
O2 S1 O1 109.6(9) . . ?
O1' S1 C34 103.6(12) . . ?
O3 S1 C34 103.5(7) . . ?
O2 S1 C34 104.6(6) . . ?
O2' S1 C34 101.5(8) . . ?
O3' S1 C34 100.2(7) . . ?
O1 S1 C34 104.9(9) . . ?
F1 C34 F3 108.5(9) . . ?
F2' C34 F3' 109.7(10) . . ?
F1 C34 F2 104.5(9) . . ?
F3 C34 F2 106.1(7) . . ?
F2' C34 F1' 108.6(9) . . ?
F3' C34 F1' 105.7(9) . . ?
F2' C34 S1 112.1(6) . . ?
F1 C34 S1 112.5(5) . . ?
F3 C34 S1 114.3(7) . . ?
F3' C34 S1 108.4(8) . . ?
F2 C34 S1 110.4(5) . . ?
F1' C34 S1 112.2(7) . . ?
O6 S2 O4 118.5(5) . . ?
O6 S2 O5 112.1(4) . . ?
O4 S2 O5 112.1(4) . . ?
O6 S2 C35 104.6(4) . . ?
O4 S2 C35 104.9(5) . . ?
O5 S2 C35 102.8(5) . . ?
F5 C35 F6 106.0(9) . . ?
F5 C35 F4 104.4(8) . . ?
F6 C35 F4 108.3(8) . . ?
F5 C35 S2 116.5(7) . . ?
F6 C35 S2 114.1(7) . . ?
F4 C35 S2 106.9(6) . . ?
O6' S2' O4' 113.0(9) . . ?
O6' S2' O5' 106.2(8) . . ?
O4' S2' O5' 119.6(9) . . ?
O6' S2' C35' 107.9(7) . . ?
O4' S2' C35' 105.7(8) . . ?
O5' S2' C35' 103.5(6) . . ?
F6' C35' F5' 110.1(12) . . ?
F6' C35' F4' 114.1(12) . . ?
F5' C35' F4' 104.4(10) . . ?
F6' C35' S2' 110.5(9) . . ?
F5' C35' S2' 108.3(8) . . ?
F4' C35' S2' 109.1(9) . . ?

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
C4 N1 C1 C2 175.0(2) . . . . ?
C7 N1 C1 C2 -61.2(3) . . . . ?
N1 C1 C2 C3 -153.4(2) . . . . ?
C19 N4 C3 C2 174.5(2) . . . . ?
C22 N4 C3 C2 -63.4(3) . . . . ?
C1 C2 C3 N4 -154.1(2) . . . . ?
C1 N1 C4 C12 -66.2(2) . . . . ?
C7 N1 C4 C12 162.82(15) . . . . ?
C1 N1 C4 C5 167.09(17) . . . . ?
C7 N1 C4 C5 36.1(2) . . . . ?
N1 C4 C5 C8 102.0(2) . . . . ?
C12 C4 C5 C8 -22.1(3) . . . . ?
N1 C4 C5 C6 -16.5(2) . . . . ?
C12 C4 C5 C6 -140.64(19) . . . . ?
N1 C4 C5 C9 -135.9(2) . . . . ?
C12 C4 C5 C9 100.0(3) . . . . ?
C8 C5 C6 C7 -130.0(2) . . . . ?
C9 C5 C6 C7 108.3(2) . . . . ?
C4 C5 C6 C7 -8.1(2) . . . . ?
C4 N1 C7 C10 -154.84(18) . . . . ?
C1 N1 C7 C10 79.5(2) . . . . ?
C4 N1 C7 C11 80.9(2) . . . . ?
C1 N1 C7 C11 -44.8(3) . . . . ?
C4 N1 C7 C6 -39.5(2) . . . . ?
C1 N1 C7 C6 -165.19(19) . . . . ?
C5 C6 C7 N1 28.7(2) . . . . ?
C5 C6 C7 C10 145.2(2) . . . . ?
C5 C6 C7 C11 -92.6(2) . . . . ?
C14 N3 C12 N2 -0.5(2) . . . . ?
C16 N3 C12 N2 -179.6(2) . . . . ?
C14 N3 C12 C4 -179.47(18) . . . . ?
C16 N3 C12 C4 1.4(3) . . . . ?
C13 N2 C12 N3 0.5(2) . . . . ?
C15 N2 C12 N3 -175.3(2) . . . . ?
C13 N2 C12 C4 179.32(19) . . . . ?
C15 N2 C12 C4 3.5(3) . . . . ?
N1 C4 C12 N3 138.91(18) . . . . ?
C5 C4 C12 N3 -99.5(2) . . . . ?
N1 C4 C12 N2 -39.8(3) . . . . ?
C5 C4 C12 N2 81.8(3) . . . . ?
C12 N2 C13 C14 -0.2(2) . . . . ?
C15 N2 C13 C14 175.7(2) . . . . ?
C12 N2 C13 C17 179.5(2) . . . . ?
C15 N2 C13 C17 -4.5(3) . . . . ?
N2 C13 C14 N3 -0.1(2) . . . . ?
C17 C13 C14 N3 -179.8(2) . . . . ?
N2 C13 C14 C18 -178.9(2) . . . . ?
C17 C13 C14 C18 1.4(4) . . . . ?
C12 N3 C14 C13 0.4(2) . . . . ?
C16 N3 C14 C13 179.5(2) . . . . ?
C12 N3 C14 C18 179.3(2) . . . . ?
C16 N3 C14 C18 -1.6(3) . . . . ?
C3 N4 C19 C27 -65.4(2) . . . . ?
C22 N4 C19 C27 164.53(15) . . . . ?
C3 N4 C19 C20 168.31(17) . . . . ?
C22 N4 C19 C20 38.24(19) . . . . ?
N4 C19 C20 C21 -16.1(2) . . . . ?
C27 C19 C20 C21 -141.44(19) . . . . ?
N4 C19 C20 C24 -135.97(18) . . . . ?
C27 C19 C20 C24 98.7(2) . . . . ?
N4 C19 C20 C23 103.1(2) . . . . ?
C27 C19 C20 C23 -22.3(3) . . . . ?
C24 C20 C21 C22 106.6(2) . . . . ?
C23 C20 C21 C22 -132.7(2) . . . . ?
C19 C20 C21 C22 -10.9(2) . . . . ?
C3 N4 C22 C26 -47.4(3) . . . . ?
C19 N4 C22 C26 76.8(2) . . . . ?
C3 N4 C22 C25 77.5(2) . . . . ?
C19 N4 C22 C25 -158.26(17) . . . . ?
C3 N4 C22 C21 -167.51(18) . . . . ?
C19 N4 C22 C21 -43.3(2) . . . . ?
C20 C21 C22 N4 32.8(2) . . . . ?
C20 C21 C22 C26 -88.4(2) . . . . ?
C20 C21 C22 C25 149.5(2) . . . . ?
C29 N6 C27 N5 1.2(2) . . . . ?
C31 N6 C27 N5 -176.4(2) . . . . ?
C29 N6 C27 C19 -175.99(19) . . . . ?
C31 N6 C27 C19 6.4(3) . . . . ?
C28 N5 C27 N6 -1.2(2) . . . . ?
C30 N5 C27 N6 177.80(19) . . . . ?
C28 N5 C27 C19 176.25(17) . . . . ?
C30 N5 C27 C19 -4.8(3) . . . . ?
N4 C19 C27 N6 -40.5(3) . . . . ?
C20 C19 C27 N6 81.1(2) . . . . ?
N4 C19 C27 N5 142.72(18) . . . . ?
C20 C19 C27 N5 -95.7(2) . . . . ?
C27 N5 C28 C29 0.7(2) . . . . ?
C30 N5 C28 C29 -178.3(2) . . . . ?
C27 N5 C28 C32 179.64(19) . . . . ?
C30 N5 C28 C32 0.6(3) . . . . ?
N5 C28 C29 N6 0.1(2) . . . . ?
C32 C28 C29 N6 -178.8(2) . . . . ?
N5 C28 C29 C33 179.8(2) . . . . ?
C32 C28 C29 C33 0.9(4) . . . . ?
C27 N6 C29 C28 -0.8(2) . . . . ?
C31 N6 C29 C28 177.0(2) . . . . ?
C27 N6 C29 C33 179.5(2) . . . . ?
C31 N6 C29 C33 -2.8(3) . . . . ?
O1' S1 C34 F2' -165.9(17) . . . . ?
O2' S1 C34 F2' -44.3(17) . . . . ?
O3' S1 C34 F2' 71.8(15) . . . . ?
O3 S1 C34 F1 164.6(16) . . . . ?
O2 S1 C34 F1 41.5(17) . . . . ?
O1 S1 C34 F1 -73.9(16) . . . . ?
O3 S1 C34 F3 -71.1(12) . . . . ?
O2 S1 C34 F3 165.7(13) . . . . ?
O1 S1 C34 F3 50.4(12) . . . . ?
O1' S1 C34 F3' 73.0(15) . . . . ?
O2' S1 C34 F3' -165.4(15) . . . . ?
O3' S1 C34 F3' -49.4(12) . . . . ?
O3 S1 C34 F2 48.3(10) . . . . ?
O2 S1 C34 F2 -74.8(11) . . . . ?
O1 S1 C34 F2 169.8(10) . . . . ?
O1' S1 C34 F1' -43.3(14) . . . . ?
O2' S1 C34 F1' 78.2(13) . . . . ?
O3' S1 C34 F1' -165.7(11) . . . . ?
O6 S2 C35 F5 -176.6(10) . . . . ?
O4 S2 C35 F5 -51.2(11) . . . . ?
O5 S2 C35 F5 66.1(11) . . . . ?
O6 S2 C35 F6 59.3(9) . . . . ?
O4 S2 C35 F6 -175.3(8) . . . . ?
O5 S2 C35 F6 -58.0(9) . . . . ?
O6 S2 C35 F4 -60.4(8) . . . . ?
O4 S2 C35 F4 65.0(8) . . . . ?
O5 S2 C35 F4 -177.7(7) . . . . ?
O6' S2' C35' F6' 173.8(11) . . . . ?
O4' S2' C35' F6' -65.1(13) . . . . ?
O5' S2' C35' F6' 61.4(13) . . . . ?
O6' S2' C35' F5' -65.5(14) . . . . ?
O4' S2' C35' F5' 55.6(14) . . . . ?
O5' S2' C35' F5' -177.9(12) . . . . ?
O6' S2' C35' F4' 47.5(12) . . . . ?
O4' S2' C35' F4' 168.7(11) . . . . ?
O5' S2' C35' F4' -64.8(12) . . . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_AJ1944R
_database_code_depnum_ccdc_archive 'CCDC 2161957'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-09-21 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         'C36 H62 N6, 4(C F3 O3 S) [+ 10(H2O)]'
_chemical_formula_sum            'C40 H82 F12 N6 O22 S4'
_chemical_formula_weight         1355.35

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1305(3)
_cell_length_b                   11.4290(3)
_cell_length_c                   13.7220(4)
_cell_angle_alpha                92.322(2)
_cell_angle_beta                 99.653(2)
_cell_angle_gamma                113.256(2)
_cell_volume                     1570.03(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8157
_cell_measurement_theta_min      3.2880
_cell_measurement_theta_max      24.4570

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.219
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27333
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         28.922
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7324
_reflns_number_gt                4682
_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.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0961P)²+0.6304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7324
_refine_ls_number_parameters     498
_refine_ls_number_restraints     1180
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.039
_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
N1 N 0.62429(17) 0.46976(18) 0.80719(14) 0.0467(4) Uani 1 1 d . . . . .
N2 N 0.6279(2) 0.3022(2) 0.73079(17) 0.0593(5) Uani 1 1 d . . . . .
N3 N 0.34400(16) 0.34256(17) 0.63128(13) 0.0431(4) Uani 1 1 d . . . . .
C1 C 0.5511(2) 0.3643(2) 0.74361(17) 0.0462(5) Uani 1 1 d . . . . .
C2 C 0.7549(3) 0.3727(3) 0.7872(2) 0.0684(7) Uani 1 1 d . . . . .
C3 C 0.7526(2) 0.4770(3) 0.8352(2) 0.0592(6) Uani 1 1 d . . . . .
C4 C 0.5791(3) 0.5623(3) 0.84573(19) 0.0561(6) Uani 1 1 d . . . . .
H4A H 0.487251 0.539019 0.815412 0.084 Uiso 1 1 calc R U . . .
H4B H 0.632425 0.646158 0.830644 0.084 Uiso 1 1 calc R U . . .
H4C H 0.587632 0.562872 0.916553 0.084 Uiso 1 1 calc R U . . .
C5 C 0.5893(4) 0.1846(3) 0.6627(3) 0.0825(9) Uani 1 1 d . . . . .
H5A H 0.498568 0.157868 0.628125 0.124 Uiso 1 1 calc R U . . .
H5B H 0.597250 0.118036 0.700144 0.124 Uiso 1 1 calc R U . . .
H5C H 0.646841 0.201454 0.615338 0.124 Uiso 1 1 calc R U . . .
C6 C 0.8667(4) 0.3311(4) 0.7885(4) 0.1090(14) Uani 1 1 d . . . . .
H6A H 0.948101 0.397059 0.825392 0.164 Uiso 1 1 calc R U . . .
H6B H 0.876305 0.315984 0.721445 0.164 Uiso 1 1 calc R U . . .
H6C H 0.847510 0.253574 0.819343 0.164 Uiso 1 1 calc R U . . .
C7 C 0.8585(3) 0.5850(3) 0.9056(3) 0.0804(9) Uani 1 1 d . . . . .
H7A H 0.939437 0.571745 0.916807 0.121 Uiso 1 1 calc R U . . .
H7B H 0.830341 0.588779 0.967595 0.121 Uiso 1 1 calc R U . . .
H7C H 0.874009 0.664203 0.877692 0.121 Uiso 1 1 calc R U . . .
C8 C 0.4041(2) 0.3143(2) 0.70940(17) 0.0464(5) Uani 1 1 d . . . . .
C9 C 0.3083(3) 0.2253(3) 0.76774(19) 0.0638(7) Uani 1 1 d . . . . .
C11 C 0.1914(2) 0.2825(3) 0.62101(18) 0.0584(7) Uani 1 1 d . . . . .
C12 C 0.3371(4) 0.2840(4) 0.8759(2) 0.0922(11) Uani 1 1 d . . . . .
H12A H 0.425889 0.297127 0.907527 0.138 Uiso 1 1 calc R U . . .
H12B H 0.274077 0.227018 0.910711 0.138 Uiso 1 1 calc R U . . .
H12C H 0.329370 0.364804 0.877243 0.138 Uiso 1 1 calc R U . . .
C13 C 0.3215(5) 0.0974(3) 0.7678(4) 0.1177(16) Uani 1 1 d . . . . .
H13A H 0.405944 0.109611 0.807746 0.177 Uiso 1 1 calc R U . . .
H13B H 0.316025 0.064930 0.700844 0.177 Uiso 1 1 calc R U . . .
H13C H 0.250714 0.037277 0.794830 0.177 Uiso 1 1 calc R U . . .
C14 C 0.1437(3) 0.3881(4) 0.6239(3) 0.0897(11) Uani 1 1 d . . . . .
H14A H 0.168729 0.438763 0.570632 0.135 Uiso 1 1 calc R U . . .
H14B H 0.183599 0.441356 0.686438 0.135 Uiso 1 1 calc R U . . .
H14C H 0.048368 0.351703 0.616328 0.135 Uiso 1 1 calc R U . . .
C15 C 0.1296(3) 0.1959(3) 0.5248(3) 0.0828(10) Uani 1 1 d . . . . .
H15A H 0.164263 0.131203 0.523694 0.124 Uiso 1 1 calc R U . . .
H15B H 0.150473 0.245211 0.470210 0.124 Uiso 1 1 calc R U . . .
H15C H 0.034532 0.155765 0.518825 0.124 Uiso 1 1 calc R U . . .
C16 C 0.4014(2) 0.42165(19) 0.55274(15) 0.0389(4) Uani 1 1 d . . . . .
H16 H 0.325570 0.420872 0.504299 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4747(2) 0.3637(2) 0.49600(17) 0.0456(5) Uani 1 1 d . . . . .
H17A H 0.417998 0.274483 0.472122 0.055 Uiso 1 1 calc R U . . .
H17B H 0.554621 0.367498 0.539653 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4879(2) 0.5614(2) 0.59177(16) 0.0463(5) Uani 1 1 d . . . . .
H18A H 0.568029 0.568305 0.636963 0.056 Uiso 1 1 calc R U . . .
H18B H 0.439493 0.596460 0.627908 0.056 Uiso 1 1 calc R U . . .
C10A C 0.1762(6) 0.2414(13) 0.7249(6) 0.060(2) Uani 0.54(2) 1 d . . P A 1
H10A H 0.098874 0.161172 0.720549 0.072 Uiso 0.54(2) 1 calc R U P A 1
H10B H 0.166535 0.306355 0.766671 0.072 Uiso 0.54(2) 1 calc R U P A 1
C10B C 0.1756(8) 0.1765(14) 0.6939(9) 0.070(3) Uani 0.46(2) 1 d . . P A 2
H10C H 0.102968 0.165825 0.728037 0.084 Uiso 0.46(2) 1 calc R U P A 2
H10D H 0.157768 0.094819 0.657657 0.084 Uiso 0.46(2) 1 calc R U P A 2
S1 S 0.7032(3) 0.3502(3) 0.1165(3) 0.0687(8) Uani 0.661(5) 1 d D U P B 1
O1 O 0.6474(10) 0.4156(8) 0.0495(7) 0.088(2) Uani 0.661(5) 1 d D U P B 1
O2 O 0.8414(5) 0.3929(10) 0.1255(7) 0.139(3) Uani 0.661(5) 1 d D U P B 1
O3 O 0.6554(5) 0.3345(5) 0.2075(3) 0.0962(13) Uani 0.661(5) 1 d D U P B 1
C19 C 0.6334(9) 0.1876(6) 0.0520(5) 0.1047(19) Uani 0.661(5) 1 d D U P B 1
F1 F 0.6809(9) 0.1130(6) 0.0953(7) 0.195(4) Uani 0.661(5) 1 d D U P B 1
F2 F 0.5059(6) 0.1361(4) 0.0479(4) 0.170(2) Uani 0.661(5) 1 d D U P B 1
F3 F 0.6582(9) 0.1900(7) -0.0419(5) 0.150(3) Uani 0.661(5) 1 d D U P B 1
S1' S 0.6985(8) 0.3350(8) 0.0990(7) 0.096(2) Uani 0.339(5) 1 d D U P B 2
O1' O 0.650(2) 0.397(2) 0.0289(14) 0.111(5) Uani 0.339(5) 1 d D U P B 2
O2' O 0.5881(13) 0.2558(14) 0.1455(13) 0.164(4) Uani 0.339(5) 1 d D U P B 2
O3' O 0.8207(14) 0.3938(18) 0.1652(9) 0.128(4) Uani 0.339(5) 1 d D U P B 2
C19' C 0.7244(12) 0.2105(11) 0.0295(10) 0.108(3) Uani 0.339(5) 1 d D U P B 2
F1' F 0.8187(10) 0.2671(9) -0.0159(6) 0.127(3) Uani 0.339(5) 1 d D U P B 2
F2' F 0.7654(12) 0.1540(11) 0.0985(11) 0.144(4) Uani 0.339(5) 1 d D U P B 2
F3' F 0.6082(15) 0.1442(14) -0.0292(15) 0.192(7) Uani 0.339(5) 1 d D U P B 2
S2 S 0.8471(2) 0.9120(2) 0.74036(19) 0.0732(5) Uani 0.773(4) 1 d D U P C 1
O4 O 0.9657(4) 0.8926(4) 0.7492(4) 0.1226(15) Uani 0.773(4) 1 d D U P C 1
O5 O 0.8519(4) 1.0178(4) 0.6847(3) 0.0983(13) Uani 0.773(4) 1 d D U P C 1
O6 O 0.7240(4) 0.8033(4) 0.7151(4) 0.1119(16) Uani 0.773(4) 1 d D U P C 1
C20 C 0.8501(7) 0.9765(6) 0.8640(4) 0.0946(17) Uani 0.773(4) 1 d D U P C 1
F4 F 0.9626(6) 1.0831(5) 0.8922(5) 0.131(2) Uani 0.773(4) 1 d D U P C 1
F5 F 0.7482(5) 1.0058(5) 0.8641(3) 0.1549(17) Uani 0.773(4) 1 d D U P C 1
F6 F 0.8498(8) 0.8932(8) 0.9271(5) 0.144(3) Uani 0.773(4) 1 d D U P C 1
S2' S 0.8155(12) 0.9074(12) 0.7255(8) 0.129(4) Uani 0.227(4) 1 d D U P C 2
O4' O 0.910(2) 0.981(2) 0.6749(13) 0.195(9) Uani 0.227(4) 1 d D U P C 2
O5' O 0.704(2) 0.938(2) 0.7040(16) 0.204(7) Uani 0.227(4) 1 d D U P C 2
O6' O 0.794(2) 0.7749(13) 0.7199(14) 0.144(6) Uani 0.227(4) 1 d D U P C 2
C20' C 0.8897(17) 0.9578(16) 0.8573(10) 0.088(4) Uani 0.227(4) 1 d D U P C 2
F4' F 0.908(2) 1.0753(15) 0.8868(18) 0.133(6) Uani 0.227(4) 1 d D U P C 2
F5' F 0.806(2) 0.890(2) 0.9105(15) 0.120(6) Uani 0.227(4) 1 d D U P C 2
F6' F 1.0071(13) 0.9492(15) 0.8784(11) 0.157(5) Uani 0.227(4) 1 d D U 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
N1 C1 1.333(3) . ?
N1 C3 1.383(3) . ?
N1 C4 1.455(3) . ?
N2 C1 1.337(3) . ?
N2 C2 1.389(4) . ?
N2 C5 1.473(4) . ?
N3 C8 1.288(3) . ?
N3 C16 1.497(2) . ?
N3 C11 1.539(3) . ?
C1 C8 1.486(3) . ?
C2 C3 1.350(4) . ?
C2 C6 1.495(4) . ?
C3 C7 1.490(4) . ?
C8 C9 1.519(3) . ?
C9 C10B 1.524(9) . ?
C9 C13 1.525(5) . ?
C9 C12 1.532(4) . ?
C9 C10A 1.573(8) . ?
C11 C14 1.499(5) . ?
C11 C15 1.500(4) . ?
C11 C10A 1.534(6) . ?
C11 C10B 1.578(9) . ?
C16 C17 1.519(3) . ?
C16 C18 1.519(3) . ?
C17 C18 1.525(3) 2_666 ?
S1 O2 1.400(6) . ?
S1 O1 1.420(6) . ?
S1 O3 1.430(5) . ?
S1 C19 1.827(7) . ?
C19 F1 1.285(8) . ?
C19 F2 1.294(9) . ?
C19 F3 1.362(8) . ?
S1' O1' 1.378(11) . ?
S1' O3' 1.393(11) . ?
S1' O2' 1.472(11) . ?
S1' C19' 1.823(12) . ?
C19' F1' 1.275(13) . ?
C19' F2' 1.288(13) . ?
C19' F3' 1.313(12) . ?
S2 O4 1.409(4) . ?
S2 O6 1.415(4) . ?
S2 O5 1.444(5) . ?
S2 C20 1.812(6) . ?
C20 F5 1.304(7) . ?
C20 F6 1.312(9) . ?
C20 F4 1.340(7) . ?
S2' O4' 1.373(13) . ?
S2' O5' 1.411(14) . ?
S2' O6' 1.433(13) . ?
S2' C20' 1.823(13) . ?
C20' F5' 1.305(16) . ?
C20' F4' 1.310(14) . ?
C20' F6' 1.333(14) . ?

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
C1 N1 C3 109.3(2) . . ?
C1 N1 C4 126.8(2) . . ?
C3 N1 C4 123.8(2) . . ?
C1 N2 C2 108.3(2) . . ?
C1 N2 C5 126.4(2) . . ?
C2 N2 C5 125.2(2) . . ?
C8 N3 C16 129.43(17) . . ?
C8 N3 C11 112.27(17) . . ?
C16 N3 C11 118.29(17) . . ?
N1 C1 N2 108.2(2) . . ?
N1 C1 C8 124.5(2) . . ?
N2 C1 C8 126.3(2) . . ?
C3 C2 N2 107.6(2) . . ?
C3 C2 C6 130.2(3) . . ?
N2 C2 C6 122.2(3) . . ?
C2 C3 N1 106.6(2) . . ?
C2 C3 C7 131.4(3) . . ?
N1 C3 C7 122.0(3) . . ?
N3 C8 C1 125.26(19) . . ?
N3 C8 C9 113.0(2) . . ?
C1 C8 C9 121.7(2) . . ?
C8 C9 C10B 102.4(3) . . ?
C8 C9 C13 110.3(3) . . ?
C10B C9 C13 96.4(7) . . ?
C8 C9 C12 111.1(2) . . ?
C10B C9 C12 127.0(7) . . ?
C13 C9 C12 108.4(3) . . ?
C8 C9 C10A 101.0(3) . . ?
C13 C9 C10A 124.7(6) . . ?
C12 C9 C10A 100.8(5) . . ?
C14 C11 C15 111.1(3) . . ?
C14 C11 C10A 99.5(6) . . ?
C15 C11 C10A 125.5(5) . . ?
C14 C11 N3 108.7(2) . . ?
C15 C11 N3 108.9(2) . . ?
C10A C11 N3 101.9(3) . . ?
C14 C11 C10B 128.0(7) . . ?
C15 C11 C10B 98.4(6) . . ?
N3 C11 C10B 100.2(3) . . ?
N3 C16 C17 112.45(17) . . ?
N3 C16 C18 113.36(16) . . ?
C17 C16 C18 111.22(16) . . ?
C16 C17 C18 109.08(18) . 2_666 ?
C16 C18 C17 108.91(17) . 2_666 ?
C11 C10A C9 105.0(4) . . ?
C9 C10B C11 105.2(5) . . ?
O2 S1 O1 112.9(6) . . ?
O2 S1 O3 116.0(5) . . ?
O1 S1 O3 114.3(5) . . ?
O2 S1 C19 105.0(5) . . ?
O1 S1 C19 102.8(5) . . ?
O3 S1 C19 104.0(3) . . ?
F1 C19 F2 106.7(7) . . ?
F1 C19 F3 107.1(8) . . ?
F2 C19 F3 109.5(7) . . ?
F1 C19 S1 113.7(6) . . ?
F2 C19 S1 109.3(5) . . ?
F3 C19 S1 110.3(5) . . ?
O1' S1' O3' 123.6(14) . . ?
O1' S1' O2' 108.4(13) . . ?
O3' S1' O2' 113.9(11) . . ?
O1' S1' C19' 106.1(10) . . ?
O3' S1' C19' 101.2(9) . . ?
O2' S1' C19' 100.4(8) . . ?
F1' C19' F2' 109.2(11) . . ?
F1' C19' F3' 114.4(15) . . ?
F2' C19' F3' 117.6(14) . . ?
F1' C19' S1' 107.0(8) . . ?
F2' C19' S1' 103.2(10) . . ?
F3' C19' S1' 104.3(11) . . ?
O4 S2 O6 118.1(3) . . ?
O4 S2 O5 111.9(3) . . ?
O6 S2 O5 113.8(3) . . ?
O4 S2 C20 104.9(3) . . ?
O6 S2 C20 104.7(3) . . ?
O5 S2 C20 101.1(3) . . ?
F5 C20 F6 110.1(7) . . ?
F5 C20 F4 108.8(6) . . ?
F6 C20 F4 108.8(6) . . ?
F5 C20 S2 110.7(4) . . ?
F6 C20 S2 110.1(6) . . ?
F4 C20 S2 108.3(5) . . ?
O4' S2' O5' 108.5(17) . . ?
O4' S2' O6' 114.5(16) . . ?
O5' S2' O6' 118.5(14) . . ?
O4' S2' C20' 105.9(11) . . ?
O5' S2' C20' 107.9(11) . . ?
O6' S2' C20' 100.3(10) . . ?
F5' C20' F4' 102.7(17) . . ?
F5' C20' F6' 112.3(17) . . ?
F4' C20' F6' 108.0(15) . . ?
F5' C20' S2' 109.4(13) . . ?
F4' C20' S2' 113.9(14) . . ?
F6' C20' S2' 110.4(11) . . ?

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
C3 N1 C1 N2 0.9(3) . . . . ?
C4 N1 C1 N2 -177.0(2) . . . . ?
C3 N1 C1 C8 170.4(2) . . . . ?
C4 N1 C1 C8 -7.5(3) . . . . ?
C2 N2 C1 N1 -1.1(3) . . . . ?
C5 N2 C1 N1 -176.5(2) . . . . ?
C2 N2 C1 C8 -170.3(2) . . . . ?
C5 N2 C1 C8 14.2(4) . . . . ?
C1 N2 C2 C3 0.9(3) . . . . ?
C5 N2 C2 C3 176.4(3) . . . . ?
C1 N2 C2 C6 -178.9(3) . . . . ?
C5 N2 C2 C6 -3.4(5) . . . . ?
N2 C2 C3 N1 -0.3(3) . . . . ?
C6 C2 C3 N1 179.4(3) . . . . ?
N2 C2 C3 C7 179.7(3) . . . . ?
C6 C2 C3 C7 -0.6(6) . . . . ?
C1 N1 C3 C2 -0.4(3) . . . . ?
C4 N1 C3 C2 177.6(2) . . . . ?
C1 N1 C3 C7 179.7(2) . . . . ?
C4 N1 C3 C7 -2.4(4) . . . . ?
C16 N3 C8 C1 4.8(4) . . . . ?
C11 N3 C8 C1 -175.8(2) . . . . ?
C16 N3 C8 C9 -177.0(2) . . . . ?
C11 N3 C8 C9 2.3(3) . . . . ?
N1 C1 C8 N3 91.4(3) . . . . ?
N2 C1 C8 N3 -101.0(3) . . . . ?
N1 C1 C8 C9 -86.5(3) . . . . ?
N2 C1 C8 C9 81.1(3) . . . . ?
N3 C8 C9 C10B 14.5(8) . . . . ?
C1 C8 C9 C10B -167.3(8) . . . . ?
N3 C8 C9 C13 116.1(3) . . . . ?
C1 C8 C9 C13 -65.7(4) . . . . ?
N3 C8 C9 C12 -123.7(3) . . . . ?
C1 C8 C9 C12 54.5(4) . . . . ?
N3 C8 C9 C10A -17.5(6) . . . . ?
C1 C8 C9 C10A 160.7(6) . . . . ?
C8 N3 C11 C14 118.8(3) . . . . ?
C16 N3 C11 C14 -61.7(3) . . . . ?
C8 N3 C11 C15 -120.1(3) . . . . ?
C16 N3 C11 C15 59.4(3) . . . . ?
C8 N3 C11 C10A 14.3(6) . . . . ?
C16 N3 C11 C10A -166.2(6) . . . . ?
C8 N3 C11 C10B -17.4(7) . . . . ?
C16 N3 C11 C10B 162.1(7) . . . . ?
C8 N3 C16 C17 62.9(3) . . . . ?
C11 N3 C16 C17 -116.5(2) . . . . ?
C8 N3 C16 C18 -64.4(3) . . . . ?
C11 N3 C16 C18 116.3(2) . . . . ?
N3 C16 C17 C18 171.77(17) . . . 2_666 ?
C18 C16 C17 C18 -59.9(3) . . . 2_666 ?
N3 C16 C18 C17 -172.36(18) . . . 2_666 ?
C17 C16 C18 C17 59.8(3) . . . 2_666 ?
C14 C11 C10A C9 -135.5(6) . . . . ?
C15 C11 C10A C9 99.9(6) . . . . ?
N3 C11 C10A C9 -24.0(8) . . . . ?
C8 C9 C10A C11 25.1(8) . . . . ?
C13 C9 C10A C11 -99.2(6) . . . . ?
C12 C9 C10A C11 139.3(6) . . . . ?
C8 C9 C10B C11 -24.3(11) . . . . ?
C13 C9 C10B C11 -136.7(9) . . . . ?
C12 C9 C10B C11 104.5(7) . . . . ?
C14 C11 C10B C9 -98.6(8) . . . . ?
C15 C11 C10B C9 136.2(9) . . . . ?
N3 C11 C10B C9 25.1(11) . . . . ?
O2 S1 C19 F1 55.4(9) . . . . ?
O1 S1 C19 F1 173.7(8) . . . . ?
O3 S1 C19 F1 -66.8(8) . . . . ?
O2 S1 C19 F2 174.6(6) . . . . ?
O1 S1 C19 F2 -67.1(7) . . . . ?
O3 S1 C19 F2 52.3(5) . . . . ?
O2 S1 C19 F3 -64.9(8) . . . . ?
O1 S1 C19 F3 53.4(8) . . . . ?
O3 S1 C19 F3 172.8(6) . . . . ?
O1' S1' C19' F1' 66.7(15) . . . . ?
O3' S1' C19' F1' -63.5(12) . . . . ?
O2' S1' C19' F1' 179.4(10) . . . . ?
O1' S1' C19' F2' -178.3(14) . . . . ?
O3' S1' C19' F2' 51.6(13) . . . . ?
O2' S1' C19' F2' -65.5(11) . . . . ?
O1' S1' C19' F3' -54.9(18) . . . . ?
O3' S1' C19' F3' 175.0(15) . . . . ?
O2' S1' C19' F3' 57.9(15) . . . . ?
O4 S2 C20 F5 176.2(5) . . . . ?
O6 S2 C20 F5 -58.7(6) . . . . ?
O5 S2 C20 F5 59.7(5) . . . . ?
O4 S2 C20 F6 -61.9(6) . . . . ?
O6 S2 C20 F6 63.2(7) . . . . ?
O5 S2 C20 F6 -178.4(5) . . . . ?
O4 S2 C20 F4 57.0(6) . . . . ?
O6 S2 C20 F4 -178.0(5) . . . . ?
O5 S2 C20 F4 -59.5(6) . . . . ?
O4' S2' C20' F5' -178(2) . . . . ?
O5' S2' C20' F5' 65(2) . . . . ?
O6' S2' C20' F5' -59.2(19) . . . . ?
O4' S2' C20' F4' 67(2) . . . . ?
O5' S2' C20' F4' -49(2) . . . . ?
O6' S2' C20' F4' -173.4(17) . . . . ?
O4' S2' C20' F6' -54(2) . . . . ?
O5' S2' C20' F6' -170.4(16) . . . . ?
O6' S2' C20' F6' 64.9(17) . . . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.046




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

data_AJ2030
_database_code_depnum_ccdc_archive 'CCDC 2161959'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-09-21 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         'C36 H62 N6, 3(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C41 H65 F9 N7 O9 S3'
_chemical_formula_weight         1067.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.7065(5)
_cell_length_b                   11.8374(5)
_cell_length_c                   32.3229(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.669(4)
_cell_angle_gamma                90
_cell_volume                     5242.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9744
_cell_measurement_theta_min      3.2730
_cell_measurement_theta_max      27.0170

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             2244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.229
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39048
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.522
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9249
_reflns_number_gt                5895
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.1023P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9249
_refine_ls_number_parameters     822
_refine_ls_number_restraints     1296
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.080
_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
N1 N 0.83398(13) 0.32901(16) 0.39278(7) 0.0322(5) Uani 1 1 d . . . . .
N2 N 0.80292(15) 0.12666(17) 0.46714(7) 0.0379(6) Uani 1 1 d . . . . .
N3 N 0.86132(14) 0.05044(16) 0.41217(7) 0.0344(5) Uani 1 1 d . . . . .
N4 N 0.43323(13) 0.24205(17) 0.34048(8) 0.0370(6) Uani 1 1 d . . . . .
N5 N 0.41000(14) 0.50594(19) 0.32378(8) 0.0388(6) Uani 1 1 d . . . . .
N6 N 0.46593(13) 0.45924(17) 0.26456(7) 0.0357(5) Uani 1 1 d . . . . .
C1 C 0.73278(16) 0.3200(2) 0.37356(9) 0.0325(6) Uani 1 1 d . . . . .
H1 H 0.724125 0.385924 0.354949 0.039 Uiso 1 1 calc R U . . .
C2 C 0.65753(17) 0.3320(3) 0.40714(10) 0.0455(7) Uani 1 1 d . . . . .
H2A H 0.671917 0.398919 0.424111 0.055 Uiso 1 1 calc R U . . .
H2B H 0.659131 0.265443 0.425166 0.055 Uiso 1 1 calc R U . . .
C3 C 0.55638(18) 0.3436(2) 0.38569(10) 0.0459(7) Uani 1 1 d . . . . .
H3A H 0.506604 0.351017 0.406678 0.055 Uiso 1 1 calc R U . . .
H3B H 0.554746 0.412204 0.368690 0.055 Uiso 1 1 calc R U . . .
C4 C 0.53331(16) 0.2425(2) 0.35871(9) 0.0347(6) Uani 1 1 d . . . . .
H4 H 0.538142 0.175520 0.377013 0.042 Uiso 1 1 calc R U . . .
C5 C 0.61160(17) 0.2275(2) 0.32618(9) 0.0380(7) Uani 1 1 d . . . . .
H5A H 0.611025 0.292888 0.307598 0.046 Uiso 1 1 calc R U . . .
H5B H 0.597139 0.159923 0.309582 0.046 Uiso 1 1 calc R U . . .
C6 C 0.71336(16) 0.2156(2) 0.34742(9) 0.0367(7) Uani 1 1 d . . . . .
H6A H 0.715497 0.148030 0.364913 0.044 Uiso 1 1 calc R U . . .
H6B H 0.763325 0.208257 0.326508 0.044 Uiso 1 1 calc R U . . .
C7 C 0.87906(17) 0.2609(2) 0.41728(9) 0.0340(6) Uani 1 1 d . . . . .
C8 C 0.98003(18) 0.3011(2) 0.43174(11) 0.0464(8) Uani 1 1 d . . . . .
C9 C 0.9785(2) 0.4221(2) 0.41572(12) 0.0543(9) Uani 1 1 d . . . . .
H9A H 1.041321 0.440654 0.403675 0.065 Uiso 1 1 calc R U . . .
H9B H 0.967328 0.474650 0.438527 0.065 Uiso 1 1 calc R U . . .
C10 C 0.89626(18) 0.4328(2) 0.38276(11) 0.0441(7) Uani 1 1 d . . . . .
C11 C 0.84166(17) 0.1492(2) 0.43066(9) 0.0333(6) Uani 1 1 d . . . . .
C12 C 0.79673(19) 0.0104(2) 0.47189(10) 0.0423(7) Uani 1 1 d . . . . .
C13 C 0.83324(19) -0.0370(2) 0.43753(10) 0.0408(7) Uani 1 1 d . . . . .
C14 C 1.0583(2) 0.2256(3) 0.41237(13) 0.0653(11) Uani 1 1 d . . . . .
H14A H 1.049987 0.148243 0.421566 0.098 Uiso 1 1 calc R U . . .
H14B H 1.122660 0.252230 0.420915 0.098 Uiso 1 1 calc R U . . .
H14C H 1.051336 0.228731 0.382438 0.098 Uiso 1 1 calc R U . . .
C15 C 0.9933(2) 0.2962(3) 0.47903(13) 0.0724(11) Uani 1 1 d . . . . .
H15A H 0.944817 0.343889 0.491620 0.109 Uiso 1 1 calc R U . . .
H15B H 1.058095 0.322737 0.487009 0.109 Uiso 1 1 calc R U . . .
H15C H 0.985293 0.218966 0.488357 0.109 Uiso 1 1 calc R U . . .
C16 C 0.9278(2) 0.4204(3) 0.33908(12) 0.0708(11) Uani 1 1 d . . . . .
H16A H 0.970104 0.482893 0.332164 0.106 Uiso 1 1 calc R U . . .
H16B H 0.870876 0.420361 0.320543 0.106 Uiso 1 1 calc R U . . .
H16C H 0.962950 0.349812 0.336201 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8374(2) 0.5401(2) 0.38923(14) 0.0643(10) Uani 1 1 d . . . . .
H17A H 0.878739 0.605524 0.385248 0.096 Uiso 1 1 calc R U . . .
H17B H 0.813101 0.540944 0.417119 0.096 Uiso 1 1 calc R U . . .
H17C H 0.782828 0.542345 0.369452 0.096 Uiso 1 1 calc R U . . .
C18 C 0.7652(2) 0.2085(2) 0.49691(11) 0.0530(8) Uani 1 1 d . . . . .
H18A H 0.795200 0.194862 0.524000 0.079 Uiso 1 1 calc R U . . .
H18B H 0.695003 0.200166 0.498390 0.079 Uiso 1 1 calc R U . . .
H18C H 0.780563 0.284542 0.487981 0.079 Uiso 1 1 calc R U . . .
C19 C 0.90346(19) 0.0354(2) 0.37131(10) 0.0433(7) Uani 1 1 d . . . . .
H19A H 0.915774 0.108817 0.359167 0.065 Uiso 1 1 calc R U . . .
H19B H 0.858140 -0.006397 0.353513 0.065 Uiso 1 1 calc R U . . .
H19C H 0.964303 -0.006037 0.374230 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7555(2) -0.0423(2) 0.50958(11) 0.0567(9) Uani 1 1 d . . . . .
H20A H 0.688758 -0.017108 0.512595 0.085 Uiso 1 1 calc R U . . .
H20B H 0.794377 -0.020171 0.533801 0.085 Uiso 1 1 calc R U . . .
H20C H 0.756658 -0.123898 0.506823 0.085 Uiso 1 1 calc R U . . .
C21 C 0.8445(3) -0.1574(2) 0.42555(12) 0.0600(9) Uani 1 1 d . . . . .
H21A H 0.829059 -0.205431 0.448794 0.090 Uiso 1 1 calc R U . . .
H21B H 0.911262 -0.171084 0.417727 0.090 Uiso 1 1 calc R U . . .
H21C H 0.800524 -0.174424 0.402330 0.090 Uiso 1 1 calc R U . . .
C22 C 0.40368(17) 0.2987(2) 0.30568(10) 0.0412(7) Uani 1 1 d . . . . .
C23 C 0.3139(2) 0.2426(3) 0.28513(13) 0.0650(10) Uani 1 1 d . . . . .
C24 C 0.27808(19) 0.1726(3) 0.32100(12) 0.0573(9) Uani 1 1 d . . . . .
H24A H 0.248234 0.102440 0.310649 0.069 Uiso 1 1 calc R U . . .
H24B H 0.228906 0.214813 0.336061 0.069 Uiso 1 1 calc R U . . .
C25 C 0.36671(18) 0.1453(2) 0.35014(10) 0.0425(7) Uani 1 1 d . . . . .
C26 C 0.42762(16) 0.4173(2) 0.29921(9) 0.0355(6) Uani 1 1 d . . . . .
C27 C 0.43797(18) 0.6059(2) 0.30450(10) 0.0418(7) Uani 1 1 d . . . . .
C28 C 0.47257(17) 0.5760(2) 0.26737(9) 0.0384(7) Uani 1 1 d . . . . .
C29 C 0.2381(3) 0.3309(4) 0.27033(17) 0.1063(19) Uani 1 1 d . . . . .
H29A H 0.180034 0.292779 0.259660 0.160 Uiso 1 1 calc R U . . .
H29B H 0.265441 0.376722 0.248633 0.160 Uiso 1 1 calc R U . . .
H29C H 0.221210 0.378931 0.293357 0.160 Uiso 1 1 calc R U . . .
C30 C 0.3402(4) 0.1680(4) 0.24830(15) 0.1063(17) Uani 1 1 d . . . . .
H30A H 0.398220 0.124338 0.255398 0.159 Uiso 1 1 calc R U . . .
H30B H 0.352693 0.215334 0.224527 0.159 Uiso 1 1 calc R U . . .
H30C H 0.286498 0.117211 0.241681 0.159 Uiso 1 1 calc R U . . .
C31 C 0.3398(2) 0.1493(3) 0.39516(11) 0.0567(9) Uani 1 1 d . . . . .
H31A H 0.397211 0.133917 0.412494 0.085 Uiso 1 1 calc R U . . .
H31B H 0.290233 0.092863 0.400248 0.085 Uiso 1 1 calc R U . . .
H31C H 0.314648 0.223627 0.401601 0.085 Uiso 1 1 calc R U . . .
C32 C 0.4124(2) 0.0308(2) 0.34001(12) 0.0571(9) Uani 1 1 d . . . . .
H32A H 0.430968 0.029972 0.311281 0.086 Uiso 1 1 calc R U . . .
H32B H 0.365442 -0.028859 0.344617 0.086 Uiso 1 1 calc R U . . .
H32C H 0.469828 0.018749 0.357732 0.086 Uiso 1 1 calc R U . . .
C33 C 0.3575(2) 0.5006(3) 0.36248(12) 0.0609(10) Uani 1 1 d . . . . .
H33A H 0.298823 0.546303 0.360020 0.091 Uiso 1 1 calc R U . . .
H33B H 0.398927 0.529150 0.384957 0.091 Uiso 1 1 calc R U . . .
H33C H 0.339798 0.422905 0.368119 0.091 Uiso 1 1 calc R U . . .
C34 C 0.5037(2) 0.3925(3) 0.23048(10) 0.0473(7) Uani 1 1 d . . . . .
H34A H 0.511193 0.314469 0.239175 0.071 Uiso 1 1 calc R U . . .
H34B H 0.566485 0.422318 0.222761 0.071 Uiso 1 1 calc R U . . .
H34C H 0.458348 0.396415 0.206913 0.071 Uiso 1 1 calc R U . . .
C35 C 0.4286(2) 0.7183(3) 0.32436(13) 0.0634(10) Uani 1 1 d . . . . .
H35A H 0.455570 0.775742 0.306599 0.095 Uiso 1 1 calc R U . . .
H35B H 0.463912 0.718228 0.350809 0.095 Uiso 1 1 calc R U . . .
H35C H 0.360252 0.734337 0.328644 0.095 Uiso 1 1 calc R U . . .
C36 C 0.5116(2) 0.6457(2) 0.23291(11) 0.0537(8) Uani 1 1 d . . . . .
H36A H 0.470013 0.636650 0.208350 0.081 Uiso 1 1 calc R U . . .
H36B H 0.577280 0.620960 0.227031 0.081 Uiso 1 1 calc R U . . .
H36C H 0.512963 0.724558 0.241031 0.081 Uiso 1 1 calc R U . . .
S1 S 0.81599(12) 0.40828(15) 0.20024(11) 0.0679(7) Uani 0.617(4) 1 d D U P A 1
O1 O 0.8306(3) 0.4243(4) 0.15542(15) 0.0814(14) Uani 0.617(4) 1 d D U P A 1
O2 O 0.9037(6) 0.3974(11) 0.2250(5) 0.077(3) Uani 0.617(4) 1 d D U P A 1
O3 O 0.7460(6) 0.4779(7) 0.2184(3) 0.099(3) Uani 0.617(4) 1 d D U P A 1
C37 C 0.7641(4) 0.2683(4) 0.20480(19) 0.0487(15) Uani 0.617(4) 1 d D U P A 1
F1 F 0.7478(3) 0.2376(4) 0.24142(14) 0.0978(15) Uani 0.617(4) 1 d D U P A 1
F2 F 0.6779(5) 0.2602(8) 0.1836(4) 0.0769(19) Uani 0.617(4) 1 d D U P A 1
F3 F 0.8246(6) 0.1906(6) 0.1862(3) 0.104(2) Uani 0.617(4) 1 d D U P A 1
S1' S 0.7998(2) 0.4056(3) 0.22652(14) 0.0636(10) Uani 0.383(4) 1 d D U P A 2
O1' O 0.7408(10) 0.4960(11) 0.2060(5) 0.092(4) Uani 0.383(4) 1 d D U P A 2
O2' O 0.9044(9) 0.4232(18) 0.2305(7) 0.078(4) Uani 0.383(4) 1 d D U P A 2
O3' O 0.7576(5) 0.3710(8) 0.2620(2) 0.095(3) Uani 0.383(4) 1 d D U P A 2
C37' C 0.7866(6) 0.3110(10) 0.1858(4) 0.080(3) Uani 0.383(4) 1 d D U P A 2
F1' F 0.8195(7) 0.3193(13) 0.1563(3) 0.165(4) Uani 0.383(4) 1 d D U P A 2
F2' F 0.6904(9) 0.2770(17) 0.1798(7) 0.110(5) Uani 0.383(4) 1 d D U P A 2
F3' F 0.8195(12) 0.2003(11) 0.2035(4) 0.141(5) Uani 0.383(4) 1 d D U P A 2
S2 S 0.3420(7) 0.3640(6) 0.1126(3) 0.0585(18) Uani 0.65(3) 1 d D U P B 1
O4 O 0.3521(10) 0.4260(11) 0.1517(4) 0.083(3) Uani 0.65(3) 1 d D U P B 1
O5 O 0.4018(9) 0.4096(10) 0.0816(4) 0.068(2) Uani 0.65(3) 1 d D U P B 1
O6 O 0.2474(10) 0.3358(17) 0.0966(6) 0.081(4) Uani 0.65(3) 1 d D U P B 1
S2' S 0.3267(10) 0.3658(8) 0.1182(4) 0.0412(18) Uani 0.35(3) 1 d D U P B 2
O5' O 0.3949(16) 0.4327(17) 0.0952(8) 0.077(5) Uani 0.35(3) 1 d D U P B 2
O4' O 0.3160(14) 0.382(2) 0.1607(4) 0.068(4) Uani 0.35(3) 1 d D U P B 2
O6' O 0.2327(16) 0.342(3) 0.0993(11) 0.058(4) Uani 0.35(3) 1 d D U P B 2
C38 C 0.3939(2) 0.2288(3) 0.12181(11) 0.0518(8) Uani 1 1 d . . . . .
F4 F 0.48174(12) 0.23903(15) 0.14094(7) 0.0682(6) Uani 1 1 d . . . . .
F5 F 0.40881(19) 0.17831(19) 0.08620(8) 0.0984(8) Uani 1 1 d . . . . .
F6 F 0.34439(17) 0.1594(2) 0.14465(10) 0.1154(10) Uani 1 1 d . . . . .
S3 S 0.75265(18) 0.5661(2) 0.51307(11) 0.0715(9) Uani 0.510(5) 1 d D U P C 1
O7 O 0.7638(6) 0.6751(5) 0.5010(3) 0.108(2) Uani 0.510(5) 1 d D U P C 1
O8 O 0.7723(12) 0.5888(11) 0.5559(3) 0.105(3) Uani 0.510(5) 1 d D U P C 1
O9 O 0.7967(14) 0.474(2) 0.4909(6) 0.074(3) Uani 0.510(5) 1 d D U P C 1
C39 C 0.6295(6) 0.5244(8) 0.5120(3) 0.091(2) Uani 0.510(5) 1 d D U P C 1
F7 F 0.6141(5) 0.4230(6) 0.5205(4) 0.154(3) Uani 0.510(5) 1 d D U P C 1
F8 F 0.6123(9) 0.5701(10) 0.4665(3) 0.128(4) Uani 0.510(5) 1 d D U P C 1
F9 F 0.5753(6) 0.5840(8) 0.5344(3) 0.136(3) Uani 0.510(5) 1 d D U P C 1
S3' S 0.73006(18) 0.5155(3) 0.52472(9) 0.0615(9) Uani 0.490(5) 1 d D U P C 2
O7' O 0.6703(5) 0.4226(5) 0.5383(2) 0.0765(19) Uani 0.490(5) 1 d D U P C 2
O8' O 0.7656(13) 0.5529(12) 0.5611(3) 0.095(3) Uani 0.490(5) 1 d D U P C 2
O9' O 0.8008(14) 0.494(2) 0.4918(7) 0.079(5) Uani 0.490(5) 1 d D U P C 2
C39' C 0.6478(5) 0.6097(6) 0.4993(3) 0.071(2) Uani 0.490(5) 1 d D U P C 2
F7' F 0.5800(5) 0.6513(5) 0.5217(2) 0.090(2) Uani 0.490(5) 1 d D U P C 2
F8' F 0.5908(7) 0.5317(12) 0.4702(4) 0.135(4) Uani 0.490(5) 1 d D U P C 2
F9' F 0.6958(6) 0.6927(6) 0.4831(3) 0.138(3) Uani 0.490(5) 1 d D U P C 2
N7 N 0.9324(4) 0.5536(6) 0.0498(2) 0.161(3) Uani 1 1 d . . . . .
C40 C 0.9968(4) 0.3477(5) 0.0608(2) 0.145(2) Uani 1 1 d . . . . .
H40A H 1.057914 0.349902 0.076706 0.217 Uiso 1 1 calc R U . . .
H40B H 1.007865 0.315169 0.033783 0.217 Uiso 1 1 calc R U . . .
H40C H 0.949982 0.301937 0.075212 0.217 Uiso 1 1 calc R U . . .
C41 C 0.9586(4) 0.4630(6) 0.05575(19) 0.1087(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
N1 C7 1.277(3) . ?
N1 C1 1.507(3) . ?
N1 C10 1.536(3) . ?
N2 C11 1.334(3) . ?
N2 C12 1.387(3) . ?
N2 C18 1.470(3) . ?
N3 C11 1.343(3) . ?
N3 C13 1.382(3) . ?
N3 C19 1.468(4) . ?
N4 C22 1.361(4) . ?
N4 C4 1.477(3) . ?
N4 C25 1.503(3) . ?
N5 C26 1.342(3) . ?
N5 C27 1.396(4) . ?
N5 C33 1.463(4) . ?
N6 C26 1.346(3) . ?
N6 C28 1.388(3) . ?
N6 C34 1.462(3) . ?
C1 C6 1.516(4) . ?
C1 C2 1.526(4) . ?
C2 C3 1.538(4) . ?
C3 C4 1.509(4) . ?
C4 C5 1.534(3) . ?
C5 C6 1.543(4) . ?
C7 C11 1.488(4) . ?
C7 C8 1.524(4) . ?
C8 C9 1.524(4) . ?
C8 C15 1.535(5) . ?
C8 C14 1.543(4) . ?
C9 C10 1.534(4) . ?
C10 C16 1.496(5) . ?
C10 C17 1.523(4) . ?
C12 C13 1.353(4) . ?
C12 C20 1.495(4) . ?
C13 C21 1.487(4) . ?
C22 C26 1.459(4) . ?
C22 C23 1.533(4) . ?
C23 C24 1.518(5) . ?
C23 C30 1.534(6) . ?
C23 C29 1.540(5) . ?
C24 C25 1.550(4) . ?
C25 C31 1.512(5) . ?
C25 C32 1.532(4) . ?
C27 C28 1.351(4) . ?
C27 C35 1.484(4) . ?
C28 C36 1.498(4) . ?
S1 O3 1.406(7) . ?
S1 O2 1.431(8) . ?
S1 O1 1.480(6) . ?
S1 C37 1.811(5) . ?
C37 F1 1.264(6) . ?
C37 F2 1.352(9) . ?
C37 F3 1.386(7) . ?
S1' O3' 1.362(7) . ?
S1' O2' 1.451(12) . ?
S1' O1' 1.486(11) . ?
S1' C37' 1.734(9) . ?
C37' F1' 1.072(12) . ?
C37' F2' 1.387(13) . ?
C37' F3' 1.494(14) . ?
S2 O5 1.420(11) . ?
S2 O6 1.422(7) . ?
S2 O4 1.464(10) . ?
S2 C38 1.773(8) . ?
S2' O4' 1.397(16) . ?
S2' O6' 1.439(12) . ?
S2' O5' 1.448(15) . ?
S2' C38 1.868(12) . ?
C38 F6 1.308(4) . ?
C38 F5 1.318(4) . ?
C38 F4 1.342(4) . ?
S3 O7 1.359(7) . ?
S3 O8 1.427(9) . ?
S3 O9 1.447(13) . ?
S3 C39 1.758(8) . ?
C39 F7 1.251(11) . ?
C39 F9 1.265(9) . ?
C39 F8 1.580(13) . ?
S3' O8' 1.335(9) . ?
S3' O7' 1.448(8) . ?
S3' O9' 1.484(12) . ?
S3' C39' 1.771(9) . ?
C39' F7' 1.292(8) . ?
C39' F9' 1.302(9) . ?
C39' F8' 1.518(11) . ?
N7 C41 1.146(7) . ?
C40 C41 1.469(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C1 129.4(2) . . ?
C7 N1 C10 112.0(2) . . ?
C1 N1 C10 118.7(2) . . ?
C11 N2 C12 108.8(2) . . ?
C11 N2 C18 127.1(2) . . ?
C12 N2 C18 123.9(2) . . ?
C11 N3 C13 108.9(2) . . ?
C11 N3 C19 126.5(2) . . ?
C13 N3 C19 124.5(2) . . ?
C22 N4 C4 125.4(2) . . ?
C22 N4 C25 112.3(2) . . ?
C4 N4 C25 118.8(2) . . ?
C26 N5 C27 110.0(2) . . ?
C26 N5 C33 125.0(2) . . ?
C27 N5 C33 124.5(2) . . ?
C26 N6 C28 109.8(2) . . ?
C26 N6 C34 125.6(2) . . ?
C28 N6 C34 124.3(2) . . ?
N1 C1 C6 115.58(19) . . ?
N1 C1 C2 109.5(2) . . ?
C6 C1 C2 111.2(2) . . ?
C1 C2 C3 107.9(2) . . ?
C4 C3 C2 111.1(2) . . ?
N4 C4 C3 114.2(2) . . ?
N4 C4 C5 112.7(2) . . ?
C3 C4 C5 110.4(2) . . ?
C4 C5 C6 110.3(2) . . ?
C1 C6 C5 108.41(19) . . ?
N1 C7 C11 125.2(2) . . ?
N1 C7 C8 114.4(2) . . ?
C11 C7 C8 120.4(2) . . ?
C9 C8 C7 100.7(2) . . ?
C9 C8 C15 111.9(3) . . ?
C7 C8 C15 112.0(2) . . ?
C9 C8 C14 114.2(3) . . ?
C7 C8 C14 109.3(2) . . ?
C15 C8 C14 108.6(3) . . ?
C8 C9 C10 108.4(2) . . ?
C16 C10 C17 112.4(3) . . ?
C16 C10 C9 114.9(2) . . ?
C17 C10 C9 110.8(3) . . ?
C16 C10 N1 107.3(2) . . ?
C17 C10 N1 109.8(2) . . ?
C9 C10 N1 100.9(2) . . ?
N2 C11 N3 108.0(2) . . ?
N2 C11 C7 125.7(2) . . ?
N3 C11 C7 124.7(2) . . ?
C13 C12 N2 107.2(2) . . ?
C13 C12 C20 130.8(2) . . ?
N2 C12 C20 122.0(3) . . ?
C12 C13 N3 107.0(2) . . ?
C12 C13 C21 130.9(3) . . ?
N3 C13 C21 122.1(3) . . ?
N4 C22 C26 122.0(3) . . ?
N4 C22 C23 111.2(2) . . ?
C26 C22 C23 122.4(3) . . ?
C24 C23 C22 100.3(3) . . ?
C24 C23 C30 111.5(3) . . ?
C22 C23 C30 112.4(3) . . ?
C24 C23 C29 112.2(3) . . ?
C22 C23 C29 111.5(3) . . ?
C30 C23 C29 108.8(4) . . ?
C23 C24 C25 108.2(2) . . ?
N4 C25 C31 110.0(2) . . ?
N4 C25 C32 112.06(19) . . ?
C31 C25 C32 110.2(3) . . ?
N4 C25 C24 100.6(2) . . ?
C31 C25 C24 111.7(2) . . ?
C32 C25 C24 111.9(3) . . ?
N5 C26 N6 106.6(2) . . ?
N5 C26 C22 128.5(2) . . ?
N6 C26 C22 124.7(3) . . ?
C28 C27 N5 106.4(2) . . ?
C28 C27 C35 131.0(3) . . ?
N5 C27 C35 122.6(3) . . ?
C27 C28 N6 107.2(2) . . ?
C27 C28 C36 131.2(3) . . ?
N6 C28 C36 121.6(3) . . ?
O3 S1 O2 113.0(7) . . ?
O3 S1 O1 116.6(5) . . ?
O2 S1 O1 115.1(7) . . ?
O3 S1 C37 103.2(5) . . ?
O2 S1 C37 101.4(6) . . ?
O1 S1 C37 105.2(3) . . ?
F1 C37 F2 106.1(6) . . ?
F1 C37 F3 109.8(6) . . ?
F2 C37 F3 105.0(7) . . ?
F1 C37 S1 114.8(5) . . ?
F2 C37 S1 111.3(6) . . ?
F3 C37 S1 109.3(5) . . ?
O3' S1' O2' 114.3(10) . . ?
O3' S1' O1' 110.7(8) . . ?
O2' S1' O1' 117.4(10) . . ?
O3' S1' C37' 114.0(6) . . ?
O2' S1' C37' 104.0(9) . . ?
O1' S1' C37' 94.7(8) . . ?
F1' C37' F2' 109.0(13) . . ?
F1' C37' F3' 106.9(11) . . ?
F2' C37' F3' 94.2(13) . . ?
F1' C37' S1' 125.4(13) . . ?
F2' C37' S1' 111.8(10) . . ?
F3' C37' S1' 104.6(8) . . ?
O5 S2 O6 111.8(11) . . ?
O5 S2 O4 112.1(6) . . ?
O6 S2 O4 119.6(11) . . ?
O5 S2 C38 103.0(6) . . ?
O6 S2 C38 101.9(10) . . ?
O4 S2 C38 106.3(5) . . ?
O4' S2' O6' 109.1(18) . . ?
O4' S2' O5' 121.2(10) . . ?
O6' S2' O5' 118.2(17) . . ?
O4' S2' C38 97.1(9) . . ?
O6' S2' C38 106.8(14) . . ?
O5' S2' C38 100.5(10) . . ?
F6 C38 F5 107.7(3) . . ?
F6 C38 F4 105.7(3) . . ?
F5 C38 F4 106.5(2) . . ?
F6 C38 S2 116.7(4) . . ?
F5 C38 S2 109.5(4) . . ?
F4 C38 S2 110.2(3) . . ?
F6 C38 S2' 108.5(5) . . ?
F5 C38 S2' 115.4(5) . . ?
F4 C38 S2' 112.6(4) . . ?
O7 S3 O8 94.6(6) . . ?
O7 S3 O9 121.5(12) . . ?
O8 S3 O9 123.5(11) . . ?
O7 S3 C39 112.2(5) . . ?
O8 S3 C39 103.0(7) . . ?
O9 S3 C39 101.1(10) . . ?
F7 C39 F9 107.7(8) . . ?
F7 C39 F8 120.8(9) . . ?
F9 C39 F8 105.4(10) . . ?
F7 C39 S3 115.7(8) . . ?
F9 C39 S3 114.3(7) . . ?
F8 C39 S3 92.2(7) . . ?
O8' S3' O7' 100.3(6) . . ?
O8' S3' O9' 117.4(11) . . ?
O7' S3' O9' 118.2(11) . . ?
O8' S3' C39' 114.3(8) . . ?
O7' S3' C39' 105.1(4) . . ?
O9' S3' C39' 101.4(11) . . ?
F7' C39' F9' 108.5(7) . . ?
F7' C39' F8' 102.4(7) . . ?
F9' C39' F8' 117.8(10) . . ?
F7' C39' S3' 116.0(7) . . ?
F9' C39' S3' 109.9(7) . . ?
F8' C39' S3' 102.4(7) . . ?
N7 C41 C40 175.9(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C6 -58.1(4) . . . . ?
C10 N1 C1 C6 121.8(3) . . . . ?
C7 N1 C1 C2 68.4(3) . . . . ?
C10 N1 C1 C2 -111.8(3) . . . . ?
N1 C1 C2 C3 170.1(2) . . . . ?
C6 C1 C2 C3 -61.0(3) . . . . ?
C1 C2 C3 C4 58.7(3) . . . . ?
C22 N4 C4 C3 82.4(3) . . . . ?
C25 N4 C4 C3 -120.5(3) . . . . ?
C22 N4 C4 C5 -44.6(3) . . . . ?
C25 N4 C4 C5 112.5(3) . . . . ?
C2 C3 C4 N4 174.0(2) . . . . ?
C2 C3 C4 C5 -57.8(3) . . . . ?
N4 C4 C5 C6 -173.9(2) . . . . ?
C3 C4 C5 C6 57.1(3) . . . . ?
N1 C1 C6 C5 -173.3(2) . . . . ?
C2 C1 C6 C5 61.1(3) . . . . ?
C4 C5 C6 C1 -58.1(3) . . . . ?
C1 N1 C7 C11 4.2(4) . . . . ?
C10 N1 C7 C11 -175.7(2) . . . . ?
C1 N1 C7 C8 -177.7(2) . . . . ?
C10 N1 C7 C8 2.4(3) . . . . ?
N1 C7 C8 C9 9.6(3) . . . . ?
C11 C7 C8 C9 -172.2(3) . . . . ?
N1 C7 C8 C15 128.7(3) . . . . ?
C11 C7 C8 C15 -53.1(3) . . . . ?
N1 C7 C8 C14 -110.9(3) . . . . ?
C11 C7 C8 C14 67.2(4) . . . . ?
C7 C8 C9 C10 -17.5(3) . . . . ?
C15 C8 C9 C10 -136.6(3) . . . . ?
C14 C8 C9 C10 99.4(3) . . . . ?
C8 C9 C10 C16 -96.2(3) . . . . ?
C8 C9 C10 C17 135.1(3) . . . . ?
C8 C9 C10 N1 18.8(3) . . . . ?
C7 N1 C10 C16 107.3(3) . . . . ?
C1 N1 C10 C16 -72.6(3) . . . . ?
C7 N1 C10 C17 -130.2(3) . . . . ?
C1 N1 C10 C17 49.9(3) . . . . ?
C7 N1 C10 C9 -13.2(3) . . . . ?
C1 N1 C10 C9 166.9(2) . . . . ?
C12 N2 C11 N3 -0.6(3) . . . . ?
C18 N2 C11 N3 -176.3(3) . . . . ?
C12 N2 C11 C7 -166.9(2) . . . . ?
C18 N2 C11 C7 17.4(4) . . . . ?
C13 N3 C11 N2 0.6(3) . . . . ?
C19 N3 C11 N2 179.2(2) . . . . ?
C13 N3 C11 C7 167.1(3) . . . . ?
C19 N3 C11 C7 -14.3(4) . . . . ?
N1 C7 C11 N2 -102.1(4) . . . . ?
C8 C7 C11 N2 79.9(3) . . . . ?
N1 C7 C11 N3 93.8(3) . . . . ?
C8 C7 C11 N3 -84.2(4) . . . . ?
C11 N2 C12 C13 0.4(3) . . . . ?
C18 N2 C12 C13 176.3(3) . . . . ?
C11 N2 C12 C20 -179.5(3) . . . . ?
C18 N2 C12 C20 -3.6(4) . . . . ?
N2 C12 C13 N3 0.0(3) . . . . ?
C20 C12 C13 N3 179.9(3) . . . . ?
N2 C12 C13 C21 -179.7(3) . . . . ?
C20 C12 C13 C21 0.2(6) . . . . ?
C11 N3 C13 C12 -0.4(3) . . . . ?
C19 N3 C13 C12 -179.0(2) . . . . ?
C11 N3 C13 C21 179.3(3) . . . . ?
C19 N3 C13 C21 0.7(4) . . . . ?
C4 N4 C22 C26 -48.0(4) . . . . ?
C25 N4 C22 C26 153.7(2) . . . . ?
C4 N4 C22 C23 155.2(3) . . . . ?
C25 N4 C22 C23 -3.2(3) . . . . ?
N4 C22 C23 C24 18.6(3) . . . . ?
C26 C22 C23 C24 -138.1(3) . . . . ?
N4 C22 C23 C30 -100.0(3) . . . . ?
C26 C22 C23 C30 103.3(4) . . . . ?
N4 C22 C23 C29 137.6(3) . . . . ?
C26 C22 C23 C29 -19.1(5) . . . . ?
C22 C23 C24 C25 -26.7(3) . . . . ?
C30 C23 C24 C25 92.5(4) . . . . ?
C29 C23 C24 C25 -145.2(3) . . . . ?
C22 N4 C25 C31 -131.4(3) . . . . ?
C4 N4 C25 C31 68.7(3) . . . . ?
C22 N4 C25 C32 105.6(3) . . . . ?
C4 N4 C25 C32 -54.3(4) . . . . ?
C22 N4 C25 C24 -13.5(3) . . . . ?
C4 N4 C25 C24 -173.4(2) . . . . ?
C23 C24 C25 N4 25.3(3) . . . . ?
C23 C24 C25 C31 142.0(3) . . . . ?
C23 C24 C25 C32 -93.9(3) . . . . ?
C27 N5 C26 N6 -0.3(3) . . . . ?
C33 N5 C26 N6 172.2(3) . . . . ?
C27 N5 C26 C22 -175.4(3) . . . . ?
C33 N5 C26 C22 -2.9(4) . . . . ?
C28 N6 C26 N5 0.0(3) . . . . ?
C34 N6 C26 N5 174.7(2) . . . . ?
C28 N6 C26 C22 175.4(2) . . . . ?
C34 N6 C26 C22 -9.9(4) . . . . ?
N4 C22 C26 N5 -55.1(4) . . . . ?
C23 C22 C26 N5 99.1(4) . . . . ?
N4 C22 C26 N6 130.6(3) . . . . ?
C23 C22 C26 N6 -75.1(4) . . . . ?
C26 N5 C27 C28 0.4(3) . . . . ?
C33 N5 C27 C28 -172.1(3) . . . . ?
C26 N5 C27 C35 -179.2(3) . . . . ?
C33 N5 C27 C35 8.3(4) . . . . ?
N5 C27 C28 N6 -0.4(3) . . . . ?
C35 C27 C28 N6 179.1(3) . . . . ?
N5 C27 C28 C36 179.1(3) . . . . ?
C35 C27 C28 C36 -1.4(5) . . . . ?
C26 N6 C28 C27 0.2(3) . . . . ?
C34 N6 C28 C27 -174.6(2) . . . . ?
C26 N6 C28 C36 -179.3(2) . . . . ?
C34 N6 C28 C36 5.9(4) . . . . ?
O3 S1 C37 F1 -58.6(7) . . . . ?
O2 S1 C37 F1 58.6(8) . . . . ?
O1 S1 C37 F1 178.7(4) . . . . ?
O3 S1 C37 F2 62.0(8) . . . . ?
O2 S1 C37 F2 179.2(8) . . . . ?
O1 S1 C37 F2 -60.7(7) . . . . ?
O3 S1 C37 F3 177.5(7) . . . . ?
O2 S1 C37 F3 -65.3(8) . . . . ?
O1 S1 C37 F3 54.8(6) . . . . ?
O3' S1' C37' F1' -174.5(11) . . . . ?
O2' S1' C37' F1' -49.4(15) . . . . ?
O1' S1' C37' F1' 70.3(13) . . . . ?
O3' S1' C37' F2' 49.8(14) . . . . ?
O2' S1' C37' F2' 174.9(15) . . . . ?
O1' S1' C37' F2' -65.4(14) . . . . ?
O3' S1' C37' F3' -50.9(10) . . . . ?
O2' S1' C37' F3' 74.2(13) . . . . ?
O1' S1' C37' F3' -166.0(11) . . . . ?
O5 S2 C38 F6 -169.7(6) . . . . ?
O6 S2 C38 F6 -53.7(10) . . . . ?
O4 S2 C38 F6 72.3(7) . . . . ?
O5 S2 C38 F5 -47.0(6) . . . . ?
O6 S2 C38 F5 69.0(10) . . . . ?
O4 S2 C38 F5 -165.0(6) . . . . ?
O5 S2 C38 F4 69.9(6) . . . . ?
O6 S2 C38 F4 -174.2(10) . . . . ?
O4 S2 C38 F4 -48.2(6) . . . . ?
O4' S2' C38 F6 52.0(11) . . . . ?
O6' S2' C38 F6 -60.4(18) . . . . ?
O5' S2' C38 F6 175.7(12) . . . . ?
O4' S2' C38 F5 173.0(10) . . . . ?
O6' S2' C38 F5 60.5(18) . . . . ?
O5' S2' C38 F5 -63.4(13) . . . . ?
O4' S2' C38 F4 -64.5(10) . . . . ?
O6' S2' C38 F4 -177.0(16) . . . . ?
O5' S2' C38 F4 59.1(12) . . . . ?
O7 S3 C39 F7 176.1(9) . . . . ?
O8 S3 C39 F7 -83.4(10) . . . . ?
O9 S3 C39 F7 45.1(14) . . . . ?
O7 S3 C39 F9 -57.9(11) . . . . ?
O8 S3 C39 F9 42.7(11) . . . . ?
O9 S3 C39 F9 171.2(13) . . . . ?
O7 S3 C39 F8 50.1(8) . . . . ?
O8 S3 C39 F8 150.7(8) . . . . ?
O9 S3 C39 F8 -80.8(12) . . . . ?
O8' S3' C39' F7' -47.8(10) . . . . ?
O7' S3' C39' F7' 61.2(7) . . . . ?
O9' S3' C39' F7' -175.1(12) . . . . ?
O8' S3' C39' F9' 75.7(9) . . . . ?
O7' S3' C39' F9' -175.2(7) . . . . ?
O9' S3' C39' F9' -51.6(12) . . . . ?
O8' S3' C39' F8' -158.3(9) . . . . ?
O7' S3' C39' F8' -49.3(7) . . . . ?
O9' S3' C39' F8' 74.3(12) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_AJ2007
_database_code_depnum_ccdc_archive 'CCDC 2161958'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-09-21 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         'C36 H62 N6, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C42 H68 F6 N8 O6 S2'
_chemical_formula_weight         959.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   27.5528(14)
_cell_length_b                   8.4292(5)
_cell_length_c                   22.0477(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5120.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.8250
_cell_measurement_theta_max      21.3880

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.176
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62744
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.587
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             10191
_reflns_number_gt                6972
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     0.806
_reflns_Friedel_fraction_full    0.864

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1529P)²+0.3882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10191
_refine_ls_number_parameters     780
_refine_ls_number_restraints     1525
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2258
_refine_ls_wR_factor_gt          0.2041
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.090
_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
N1 N 0.64068(12) 0.6673(4) 0.60305(16) 0.0443(8) Uani 1 1 d . . . . .
N2 N 0.75318(14) 0.6018(5) 0.6130(2) 0.0562(10) Uani 1 1 d . . . . .
N3 N 0.73164(18) 0.4007(6) 0.6672(2) 0.0688(12) Uani 1 1 d . . . . .
N4 N 0.62593(13) 0.2636(4) 0.39158(18) 0.0472(8) Uani 1 1 d . . . . .
N5 N 0.51401(15) 0.3453(5) 0.38182(19) 0.0568(10) Uani 1 1 d . . . . .
N6 N 0.53978(17) 0.5426(5) 0.3295(2) 0.0630(11) Uani 1 1 d . . . . .
C1 C 0.62956(15) 0.5845(5) 0.54572(19) 0.0413(9) Uani 1 1 d . . . . .
C2 C 0.66943(17) 0.5924(6) 0.4983(2) 0.0504(10) Uani 1 1 d . . . . .
H2A H 0.697835 0.536021 0.512823 0.061 Uiso 1 1 calc R U . . .
H2B H 0.678497 0.702190 0.491468 0.061 Uiso 1 1 calc R U . . .
C3 C 0.65218(17) 0.5191(5) 0.43926(19) 0.0474(10) Uani 1 1 d . . . . .
H3A H 0.678028 0.524133 0.409455 0.057 Uiso 1 1 calc R U . . .
H3B H 0.624789 0.578951 0.423785 0.057 Uiso 1 1 calc R U . . .
C4 C 0.63720(16) 0.3466(5) 0.4487(2) 0.0434(9) Uani 1 1 d . . . . .
C5 C 0.59741(17) 0.3378(5) 0.4965(2) 0.0488(10) Uani 1 1 d . . . . .
H5A H 0.588833 0.227804 0.503596 0.059 Uiso 1 1 calc R U . . .
H5B H 0.568738 0.392594 0.481860 0.059 Uiso 1 1 calc R U . . .
C6 C 0.61423(18) 0.4132(5) 0.5557(2) 0.0488(10) Uani 1 1 d . . . . .
H6A H 0.588064 0.409590 0.585119 0.059 Uiso 1 1 calc R U . . .
H6B H 0.641357 0.353387 0.571940 0.059 Uiso 1 1 calc R U . . .
C7 C 0.66713(16) 0.6025(6) 0.6501(2) 0.0491(10) Uani 1 1 d D U . . .
C9 C 0.6277(2) 0.8243(8) 0.6885(3) 0.0707(14) Uani 1 1 d D U . . .
H9A H 0.643456 0.927214 0.689516 0.085 Uiso 1 1 calc R U . A 1
H9B H 0.600976 0.826680 0.717082 0.085 Uiso 1 1 calc R U . A 1
C10 C 0.60766(17) 0.7955(6) 0.6249(2) 0.0515(10) Uani 1 1 d . . . . .
C13 C 0.55494(19) 0.7445(7) 0.6262(3) 0.0648(13) Uani 1 1 d . . . . .
H13A H 0.542941 0.735691 0.585508 0.097 Uiso 1 1 calc R U . . .
H13B H 0.536180 0.821808 0.647961 0.097 Uiso 1 1 calc R U . . .
H13C H 0.552314 0.643524 0.646146 0.097 Uiso 1 1 calc R U . . .
C14 C 0.6134(2) 0.9398(6) 0.5841(3) 0.0741(15) Uani 1 1 d . . . . .
H14A H 0.646887 0.970710 0.582870 0.111 Uiso 1 1 calc R U . . .
H14B H 0.594267 1.025750 0.599863 0.111 Uiso 1 1 calc R U . . .
H14C H 0.602539 0.914198 0.543916 0.111 Uiso 1 1 calc R U . . .
C15 C 0.71463(16) 0.5354(5) 0.6412(2) 0.0489(10) Uani 1 1 d . . . . .
C16 C 0.7805(2) 0.3846(8) 0.6551(3) 0.0792(17) Uani 1 1 d . . . . .
C17 C 0.7940(2) 0.5065(8) 0.6205(3) 0.0738(16) Uani 1 1 d . . . . .
C18 C 0.75432(19) 0.7597(6) 0.5874(3) 0.0649(13) Uani 1 1 d . . . . .
H18A H 0.722016 0.802368 0.586423 0.097 Uiso 1 1 calc R U . . .
H18B H 0.767059 0.755153 0.546909 0.097 Uiso 1 1 calc R U . . .
H18C H 0.774623 0.826528 0.611885 0.097 Uiso 1 1 calc R U . . .
C19 C 0.7008(3) 0.2811(9) 0.6960(4) 0.102(2) Uani 1 1 d . . . . .
H19A H 0.667447 0.312973 0.693149 0.152 Uiso 1 1 calc R U . . .
H19B H 0.709686 0.270764 0.737972 0.152 Uiso 1 1 calc R U . . .
H19C H 0.705096 0.180970 0.675969 0.152 Uiso 1 1 calc R U . . .
C20 C 0.8089(4) 0.2436(12) 0.6782(5) 0.128(4) Uani 1 1 d . . . . .
H20A H 0.840391 0.242166 0.659548 0.193 Uiso 1 1 calc R U . . .
H20B H 0.791912 0.147602 0.668394 0.193 Uiso 1 1 calc R U . . .
H20C H 0.812524 0.251531 0.721436 0.193 Uiso 1 1 calc R U . . .
C21 C 0.8415(2) 0.5490(11) 0.5939(4) 0.107(3) Uani 1 1 d . . . . .
H21A H 0.865878 0.477094 0.608552 0.160 Uiso 1 1 calc R U . . .
H21B H 0.849856 0.655372 0.605517 0.160 Uiso 1 1 calc R U . . .
H21C H 0.839697 0.542205 0.550538 0.160 Uiso 1 1 calc R U . . .
C22 C 0.59972(18) 0.3259(5) 0.3447(2) 0.0519(11) Uani 1 1 d . . . . .
C23 C 0.6145(2) 0.2503(7) 0.2838(2) 0.0679(15) Uani 1 1 d . . . . .
C24 C 0.6389(3) 0.0995(7) 0.3076(3) 0.0746(16) Uani 1 1 d . . . . .
H24A H 0.615507 0.013712 0.309521 0.090 Uiso 1 1 calc R U . . .
H24B H 0.665003 0.068032 0.280652 0.090 Uiso 1 1 calc R U . . .
C25 C 0.65905(19) 0.1334(6) 0.3708(3) 0.0594(12) Uani 1 1 d . . . . .
C26 C 0.6501(3) 0.3523(9) 0.2477(3) 0.089(2) Uani 1 1 d . . . . .
H26A H 0.672990 0.400384 0.274850 0.134 Uiso 1 1 calc R U . . .
H26B H 0.632568 0.433636 0.226452 0.134 Uiso 1 1 calc R U . . .
H26C H 0.667055 0.287011 0.218976 0.134 Uiso 1 1 calc R U . . .
C27 C 0.5702(3) 0.2119(11) 0.2443(3) 0.101(2) Uani 1 1 d . . . . .
H27A H 0.580576 0.158262 0.208154 0.152 Uiso 1 1 calc R U . . .
H27B H 0.553920 0.308592 0.233508 0.152 Uiso 1 1 calc R U . . .
H27C H 0.548352 0.144896 0.266532 0.152 Uiso 1 1 calc R U . . .
C28 C 0.6556(3) -0.0094(7) 0.4132(3) 0.0810(18) Uani 1 1 d . . . . .
H28A H 0.664420 0.022057 0.453534 0.122 Uiso 1 1 calc R U . . .
H28B H 0.677293 -0.090991 0.399414 0.122 Uiso 1 1 calc R U . . .
H28C H 0.622958 -0.049139 0.413161 0.122 Uiso 1 1 calc R U . . .
C29 C 0.7126(2) 0.1890(8) 0.3691(3) 0.0748(15) Uani 1 1 d . . . . .
H29A H 0.715207 0.282037 0.344217 0.112 Uiso 1 1 calc R U . . .
H29B H 0.732479 0.106161 0.352501 0.112 Uiso 1 1 calc R U . . .
H29C H 0.723264 0.213193 0.409498 0.112 Uiso 1 1 calc R U . . .
C30 C 0.55372(18) 0.4014(5) 0.3534(2) 0.0523(11) Uani 1 1 d . . . . .
C31 C 0.47533(19) 0.4470(7) 0.3754(3) 0.0659(14) Uani 1 1 d . . . . .
C32 C 0.4918(2) 0.5716(7) 0.3418(3) 0.0758(17) Uani 1 1 d . . . . .
C33 C 0.5096(2) 0.1854(7) 0.4074(3) 0.0699(14) Uani 1 1 d . . . . .
H33A H 0.488367 0.123028 0.382356 0.105 Uiso 1 1 calc R U . . .
H33B H 0.496436 0.191952 0.447622 0.105 Uiso 1 1 calc R U . . .
H33C H 0.541004 0.136395 0.408860 0.105 Uiso 1 1 calc R U . . .
C34 C 0.5727(3) 0.6547(8) 0.3007(4) 0.093(2) Uani 1 1 d . . . . .
H34A H 0.557344 0.700116 0.265688 0.139 Uiso 1 1 calc R U . . .
H34B H 0.601792 0.600468 0.288469 0.139 Uiso 1 1 calc R U . . .
H34C H 0.580836 0.737335 0.328865 0.139 Uiso 1 1 calc R U . . .
C35 C 0.4264(2) 0.4150(12) 0.4038(3) 0.097(2) Uani 1 1 d . . . . .
H35A H 0.413936 0.316198 0.388774 0.145 Uiso 1 1 calc R U . . .
H35B H 0.404462 0.499173 0.393459 0.145 Uiso 1 1 calc R U . . .
H35C H 0.429834 0.409306 0.447031 0.145 Uiso 1 1 calc R U . . .
C36 C 0.4668(3) 0.7180(9) 0.3211(4) 0.103(2) Uani 1 1 d . . . . .
H36A H 0.487775 0.807673 0.326796 0.154 Uiso 1 1 calc R U . . .
H36B H 0.437605 0.732758 0.344243 0.154 Uiso 1 1 calc R U . . .
H36C H 0.458742 0.708243 0.278897 0.154 Uiso 1 1 calc R U . . .
C8 C 0.6634(12) 0.699(4) 0.7078(12) 0.066(6) Uani 0.20(3) 1 d D U P B 1
C11 C 0.7084(15) 0.756(7) 0.743(2) 0.084(9) Uani 0.20(3) 1 d D U P B 1
H11A H 0.698835 0.794212 0.781886 0.126 Uiso 0.20(3) 1 calc R U P B 1
H11B H 0.723841 0.840186 0.720484 0.126 Uiso 0.20(3) 1 calc R U P B 1
H11C H 0.730682 0.669411 0.747314 0.126 Uiso 0.20(3) 1 calc R U P B 1
C12 C 0.6262(16) 0.619(6) 0.7500(16) 0.079(7) Uani 0.20(3) 1 d D U P B 1
H12A H 0.595961 0.674799 0.748030 0.119 Uiso 0.20(3) 1 calc R U P B 1
H12B H 0.638179 0.620076 0.790860 0.119 Uiso 0.20(3) 1 calc R U P B 1
H12C H 0.621436 0.510919 0.737228 0.119 Uiso 0.20(3) 1 calc R U P B 1
C8' C 0.6488(4) 0.6630(12) 0.7106(3) 0.059(2) Uani 0.80(3) 1 d D U P B 2
C11' C 0.6909(5) 0.6844(18) 0.7562(5) 0.086(3) Uani 0.80(3) 1 d D U P B 2
H11D H 0.712468 0.765485 0.741847 0.129 Uiso 0.80(3) 1 calc R U P B 2
H11E H 0.708284 0.586284 0.760137 0.129 Uiso 0.80(3) 1 calc R U P B 2
H11F H 0.677981 0.714668 0.794958 0.129 Uiso 0.80(3) 1 calc R U P B 2
C12' C 0.6107(4) 0.5464(18) 0.7398(5) 0.088(3) Uani 0.80(3) 1 d D U P B 2
H12D H 0.627325 0.467661 0.763362 0.132 Uiso 0.80(3) 1 calc R U P B 2
H12E H 0.592395 0.495426 0.708248 0.132 Uiso 0.80(3) 1 calc R U P B 2
H12F H 0.589054 0.605169 0.765501 0.132 Uiso 0.80(3) 1 calc R U P B 2
H1 H 0.6011(16) 0.639(5) 0.529(2) 0.037(10) Uiso 1 1 d . . . . .
H4 H 0.6662(17) 0.298(5) 0.464(2) 0.037(10) Uiso 1 1 d . . . . .
S1 S 0.44792(14) 0.3520(5) 0.5849(2) 0.0886(12) Uani 0.650(9) 1 d D U P C 1
O1 O 0.4196(6) 0.4437(17) 0.6262(7) 0.170(5) Uani 0.650(9) 1 d D U P C 1
O2 O 0.4219(4) 0.2362(16) 0.5477(5) 0.143(4) Uani 0.650(9) 1 d D U P C 1
O3 O 0.4809(6) 0.441(2) 0.5498(5) 0.103(3) Uani 0.650(9) 1 d D U P C 1
C37 C 0.4808(4) 0.2313(14) 0.6275(6) 0.086(3) Uani 0.650(9) 1 d D U P C 1
F1 F 0.4597(5) 0.1192(17) 0.6596(7) 0.159(5) Uani 0.650(9) 1 d D U P C 1
F2 F 0.5101(4) 0.1376(12) 0.5882(6) 0.148(3) Uani 0.650(9) 1 d D U P C 1
F3 F 0.5123(5) 0.312(2) 0.6652(6) 0.175(4) Uani 0.650(9) 1 d D U P C 1
S1' S 0.4570(4) 0.3926(15) 0.6109(6) 0.133(3) Uani 0.350(9) 1 d D U P C 2
O1' O 0.4088(6) 0.373(4) 0.5889(14) 0.155(6) Uani 0.350(9) 1 d D U P C 2
O2' O 0.4772(9) 0.449(3) 0.6678(9) 0.155(6) Uani 0.350(9) 1 d D U P C 2
O3' O 0.4857(13) 0.447(5) 0.5612(14) 0.133(7) Uani 0.350(9) 1 d D U P C 2
C37' C 0.4746(9) 0.210(2) 0.6259(11) 0.113(5) Uani 0.350(9) 1 d D U P C 2
F1' F 0.4452(10) 0.157(3) 0.6710(12) 0.138(6) Uani 0.350(9) 1 d D U P C 2
F2' F 0.4700(10) 0.106(3) 0.5778(10) 0.175(6) Uani 0.350(9) 1 d D U P C 2
F3' F 0.5226(6) 0.210(2) 0.6411(12) 0.130(5) Uani 0.350(9) 1 d D U P C 2
S2 S 0.7926(3) 0.7206(11) 0.3823(4) 0.145(3) Uani 0.634(9) 1 d D U P D 1
O4 O 0.7797(7) 0.722(2) 0.4453(6) 0.179(5) Uani 0.634(9) 1 d D U P D 1
O5 O 0.8294(6) 0.835(2) 0.3606(10) 0.171(5) Uani 0.634(9) 1 d D U P D 1
O6 O 0.7557(4) 0.674(2) 0.3430(7) 0.173(5) Uani 0.634(9) 1 d D U P D 1
C38 C 0.8335(6) 0.5764(19) 0.3805(9) 0.147(4) Uani 0.634(9) 1 d D U P D 1
F4 F 0.8522(7) 0.5400(18) 0.3251(9) 0.189(5) Uani 0.634(9) 1 d D U P D 1
F5 F 0.8073(6) 0.4329(15) 0.3940(9) 0.206(5) Uani 0.634(9) 1 d D U P D 1
F6 F 0.8723(6) 0.578(2) 0.4156(9) 0.225(5) Uani 0.634(9) 1 d D U P D 1
S2' S 0.8077(4) 0.7417(11) 0.3955(5) 0.099(3) Uani 0.366(9) 1 d D U P D 2
O4' O 0.7579(7) 0.762(3) 0.4130(15) 0.163(7) Uani 0.366(9) 1 d D U P D 2
O5' O 0.8484(8) 0.755(3) 0.4371(11) 0.164(6) Uani 0.366(9) 1 d D U P D 2
O6' O 0.8079(11) 0.866(3) 0.3516(12) 0.153(7) Uani 0.366(9) 1 d D U P D 2
C38' C 0.8206(8) 0.585(2) 0.3577(11) 0.142(5) Uani 0.366(9) 1 d D U P D 2
F4' F 0.7804(8) 0.519(3) 0.3317(11) 0.190(7) Uani 0.366(9) 1 d D U P D 2
F5' F 0.8497(10) 0.469(3) 0.3841(12) 0.179(6) Uani 0.366(9) 1 d D U P D 2
F6' F 0.8500(10) 0.619(4) 0.3083(11) 0.177(6) Uani 0.366(9) 1 d D U P D 2
N7 N 0.5295(3) 0.8026(10) 0.4527(4) 0.116(2) Uani 1 1 d . . . E 2
C39 C 0.4502(3) 0.8063(15) 0.5119(7) 0.141(4) Uani 1 1 d . . . E 2
H39A H 0.431875 0.713071 0.501882 0.211 Uiso 1 1 calc R U . E 2
H39B H 0.431553 0.899048 0.502132 0.211 Uiso 1 1 calc R U . E 2
H39C H 0.457437 0.806055 0.554528 0.211 Uiso 1 1 calc R U . E 2
C40 C 0.4945(3) 0.8074(9) 0.4780(4) 0.091(2) Uani 1 1 d . . . E 2
N8 N 0.7354(3) 0.1473(10) 0.5484(4) 0.114(2) Uani 1 1 d . . . F 2
C41 C 0.8163(3) 0.1210(16) 0.4910(7) 0.146(4) Uani 1 1 d . . . F 2
H41A H 0.840250 0.074656 0.517282 0.218 Uiso 1 1 calc R U . F 2
H41B H 0.827569 0.222612 0.477221 0.218 Uiso 1 1 calc R U . F 2
H41C H 0.811105 0.052798 0.456789 0.218 Uiso 1 1 calc R U . F 2
C42 C 0.7708(3) 0.1409(9) 0.5243(4) 0.092(2) Uani 1 1 d . . . F 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
N1 C7 1.380(6) . ?
N1 C1 1.476(5) . ?
N1 C10 1.493(6) . ?
N2 C15 1.353(6) . ?
N2 C17 1.392(7) . ?
N2 C18 1.446(7) . ?
N3 C15 1.355(6) . ?
N3 C16 1.378(8) . ?
N3 C19 1.464(10) . ?
N4 C22 1.366(6) . ?
N4 C4 1.475(6) . ?
N4 C25 1.499(6) . ?
N5 C30 1.347(6) . ?
N5 C31 1.375(7) . ?
N5 C33 1.466(7) . ?
N6 C30 1.357(7) . ?
N6 C32 1.370(8) . ?
N6 C34 1.456(8) . ?
C1 C2 1.518(6) . ?
C1 C6 1.521(6) . ?
C2 C3 1.518(6) . ?
C3 C4 1.526(6) . ?
C4 C5 1.521(6) . ?
C5 C6 1.525(6) . ?
C7 C15 1.439(7) . ?
C7 C8' 1.515(8) . ?
C7 C8 1.52(2) . ?
C9 C8 1.50(2) . ?
C9 C10 1.526(8) . ?
C9 C8' 1.558(10) . ?
C10 C13 1.515(8) . ?
C10 C14 1.520(8) . ?
C16 C17 1.333(10) . ?
C16 C20 1.512(10) . ?
C17 C21 1.478(10) . ?
C22 C30 1.431(7) . ?
C22 C23 1.541(7) . ?
C23 C26 1.528(9) . ?
C23 C24 1.531(9) . ?
C23 C27 1.535(9) . ?
C24 C25 1.527(9) . ?
C25 C28 1.526(8) . ?
C25 C29 1.548(8) . ?
C31 C32 1.364(9) . ?
C31 C35 1.509(9) . ?
C32 C36 1.486(9) . ?
C8 C11 1.53(2) . ?
C8 C12 1.54(2) . ?
C8' C11' 1.544(10) . ?
C8' C12' 1.577(11) . ?
S1 O3 1.409(10) . ?
S1 O1 1.427(10) . ?
S1 O2 1.463(11) . ?
S1 C37 1.654(11) . ?
C37 F1 1.317(12) . ?
C37 F3 1.382(15) . ?
C37 F2 1.422(14) . ?
S1' O1' 1.422(16) . ?
S1' O3' 1.428(18) . ?
S1' O2' 1.452(18) . ?
S1' C37' 1.650(19) . ?
C37' F1' 1.36(2) . ?
C37' F3' 1.36(2) . ?
C37' F2' 1.38(2) . ?
S2 O6 1.393(15) . ?
S2 O4 1.434(13) . ?
S2 O5 1.477(14) . ?
S2 C38 1.657(16) . ?
C38 F6 1.322(18) . ?
C38 F4 1.359(19) . ?
C38 F5 1.440(18) . ?
S2' O6' 1.427(18) . ?
S2' O4' 1.436(16) . ?
S2' O5' 1.453(17) . ?
S2' C38' 1.604(19) . ?
C38' F4' 1.37(2) . ?
C38' F5' 1.39(2) . ?
C38' F6' 1.39(2) . ?
N7 C40 1.116(11) . ?
C39 C40 1.431(16) . ?
N8 C42 1.112(10) . ?
C41 C42 1.463(15) . ?

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 N1 C1 124.5(4) . . ?
C7 N1 C10 111.5(4) . . ?
C1 N1 C10 119.4(3) . . ?
C15 N2 C17 109.9(5) . . ?
C15 N2 C18 125.3(4) . . ?
C17 N2 C18 124.1(5) . . ?
C15 N3 C16 109.8(5) . . ?
C15 N3 C19 124.1(5) . . ?
C16 N3 C19 125.6(6) . . ?
C22 N4 C4 125.1(4) . . ?
C22 N4 C25 111.9(4) . . ?
C4 N4 C25 118.7(4) . . ?
C30 N5 C31 111.3(4) . . ?
C30 N5 C33 124.7(5) . . ?
C31 N5 C33 123.2(5) . . ?
C30 N6 C32 110.6(5) . . ?
C30 N6 C34 124.2(5) . . ?
C32 N6 C34 124.9(5) . . ?
N1 C1 C2 114.7(3) . . ?
N1 C1 C6 112.5(3) . . ?
C2 C1 C6 110.0(4) . . ?
C1 C2 C3 110.2(4) . . ?
C2 C3 C4 110.8(4) . . ?
N4 C4 C5 114.6(3) . . ?
N4 C4 C3 113.1(3) . . ?
C5 C4 C3 109.6(4) . . ?
C4 C5 C6 110.7(3) . . ?
C1 C6 C5 110.8(4) . . ?
N1 C7 C15 122.3(4) . . ?
N1 C7 C8' 110.6(4) . . ?
C15 C7 C8' 123.6(5) . . ?
N1 C7 C8 112.4(9) . . ?
C15 C7 C8 112.7(11) . . ?
C8 C9 C10 112.7(9) . . ?
C10 C9 C8' 106.5(5) . . ?
N1 C10 C13 112.6(4) . . ?
N1 C10 C14 109.0(4) . . ?
C13 C10 C14 109.8(4) . . ?
N1 C10 C9 101.0(4) . . ?
C13 C10 C9 111.9(5) . . ?
C14 C10 C9 112.2(5) . . ?
N2 C15 N3 105.6(4) . . ?
N2 C15 C7 127.9(4) . . ?
N3 C15 C7 125.9(4) . . ?
C17 C16 N3 107.9(5) . . ?
C17 C16 C20 130.9(8) . . ?
N3 C16 C20 121.2(8) . . ?
C16 C17 N2 106.7(5) . . ?
C16 C17 C21 131.4(6) . . ?
N2 C17 C21 121.9(7) . . ?
N4 C22 C30 122.5(4) . . ?
N4 C22 C23 111.1(4) . . ?
C30 C22 C23 122.3(5) . . ?
C26 C23 C24 111.4(6) . . ?
C26 C23 C27 109.5(6) . . ?
C24 C23 C27 111.7(6) . . ?
C26 C23 C22 113.1(5) . . ?
C24 C23 C22 99.2(4) . . ?
C27 C23 C22 111.8(5) . . ?
C25 C24 C23 108.5(4) . . ?
N4 C25 C28 110.7(4) . . ?
N4 C25 C24 101.2(4) . . ?
C28 C25 C24 112.8(5) . . ?
N4 C25 C29 111.5(4) . . ?
C28 C25 C29 108.3(5) . . ?
C24 C25 C29 112.3(5) . . ?
N5 C30 N6 105.0(4) . . ?
N5 C30 C22 128.8(4) . . ?
N6 C30 C22 126.1(4) . . ?
C32 C31 N5 106.1(5) . . ?
C32 C31 C35 131.3(6) . . ?
N5 C31 C35 122.6(6) . . ?
C31 C32 N6 107.0(5) . . ?
C31 C32 C36 130.6(7) . . ?
N6 C32 C36 122.4(7) . . ?
C9 C8 C7 100.6(13) . . ?
C9 C8 C11 117(3) . . ?
C7 C8 C11 122(2) . . ?
C9 C8 C12 93(2) . . ?
C7 C8 C12 108(2) . . ?
C11 C8 C12 112(2) . . ?
C7 C8' C11' 111.3(7) . . ?
C7 C8' C9 98.2(5) . . ?
C11' C8' C9 112.5(7) . . ?
C7 C8' C12' 111.8(7) . . ?
C11' C8' C12' 107.9(7) . . ?
C9 C8' C12' 115.0(8) . . ?
O3 S1 O1 114.5(11) . . ?
O3 S1 O2 111.2(9) . . ?
O1 S1 O2 116.8(10) . . ?
O3 S1 C37 106.6(8) . . ?
O1 S1 C37 105.8(9) . . ?
O2 S1 C37 100.2(7) . . ?
F1 C37 F3 107.9(12) . . ?
F1 C37 F2 100.3(11) . . ?
F3 C37 F2 106.6(12) . . ?
F1 C37 S1 120.2(10) . . ?
F3 C37 S1 112.5(10) . . ?
F2 C37 S1 107.9(9) . . ?
O1' S1' O3' 107.1(19) . . ?
O1' S1' O2' 133.6(19) . . ?
O3' S1' O2' 110.1(18) . . ?
O1' S1' C37' 103.5(15) . . ?
O3' S1' C37' 107(2) . . ?
O2' S1' C37' 91.1(14) . . ?
F1' C37' F3' 113(2) . . ?
F1' C37' F2' 107.4(19) . . ?
F3' C37' F2' 106(2) . . ?
F1' C37' S1' 106.2(19) . . ?
F3' C37' S1' 109.4(16) . . ?
F2' C37' S1' 114.2(18) . . ?
O6 S2 O4 115.1(11) . . ?
O6 S2 O5 118.9(12) . . ?
O4 S2 O5 118.5(13) . . ?
O6 S2 C38 105.9(11) . . ?
O4 S2 C38 101.6(12) . . ?
O5 S2 C38 90.3(11) . . ?
F6 C38 F4 102.9(17) . . ?
F6 C38 F5 107.1(16) . . ?
F4 C38 F5 100.8(15) . . ?
F6 C38 S2 121.8(16) . . ?
F4 C38 S2 116.4(14) . . ?
F5 C38 S2 105.7(13) . . ?
O6' S2' O4' 95.6(17) . . ?
O6' S2' O5' 111.6(17) . . ?
O4' S2' O5' 123.9(19) . . ?
O6' S2' C38' 104.8(16) . . ?
O4' S2' C38' 116.9(16) . . ?
O5' S2' C38' 102.7(14) . . ?
F4' C38' F5' 111(2) . . ?
F4' C38' F6' 103(2) . . ?
F5' C38' F6' 97.9(19) . . ?
F4' C38' S2' 111.8(17) . . ?
F5' C38' S2' 119.4(18) . . ?
F6' C38' S2' 111.3(19) . . ?
N7 C40 C39 177.1(10) . . ?
N8 C42 C41 175.9(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -83.5(5) . . . . ?
C10 N1 C1 C2 122.6(4) . . . . ?
C7 N1 C1 C6 43.3(5) . . . . ?
C10 N1 C1 C6 -110.7(4) . . . . ?
N1 C1 C2 C3 -174.0(4) . . . . ?
C6 C1 C2 C3 57.9(5) . . . . ?
C1 C2 C3 C4 -58.7(5) . . . . ?
C22 N4 C4 C5 83.9(5) . . . . ?
C25 N4 C4 C5 -121.3(4) . . . . ?
C22 N4 C4 C3 -42.7(6) . . . . ?
C25 N4 C4 C3 112.1(4) . . . . ?
C2 C3 C4 N4 -172.8(4) . . . . ?
C2 C3 C4 C5 57.9(5) . . . . ?
N4 C4 C5 C6 174.7(4) . . . . ?
C3 C4 C5 C6 -56.9(5) . . . . ?
N1 C1 C6 C5 173.4(4) . . . . ?
C2 C1 C6 C5 -57.4(5) . . . . ?
C4 C5 C6 C1 57.3(5) . . . . ?
C1 N1 C7 C15 53.5(6) . . . . ?
C10 N1 C7 C15 -150.8(4) . . . . ?
C1 N1 C7 C8' -146.7(6) . . . . ?
C10 N1 C7 C8' 9.0(7) . . . . ?
C1 N1 C7 C8 -167.4(18) . . . . ?
C10 N1 C7 C8 -11.7(19) . . . . ?
C7 N1 C10 C13 -106.1(5) . . . . ?
C1 N1 C10 C13 51.0(6) . . . . ?
C7 N1 C10 C14 131.8(4) . . . . ?
C1 N1 C10 C14 -71.1(5) . . . . ?
C7 N1 C10 C9 13.5(5) . . . . ?
C1 N1 C10 C9 170.6(4) . . . . ?
C8 C9 C10 N1 -11.1(19) . . . . ?
C8' C9 C10 N1 -30.2(6) . . . . ?
C8 C9 C10 C13 109.0(19) . . . . ?
C8' C9 C10 C13 89.9(6) . . . . ?
C8 C9 C10 C14 -127.1(19) . . . . ?
C8' C9 C10 C14 -146.2(6) . . . . ?
C17 N2 C15 N3 1.1(6) . . . . ?
C18 N2 C15 N3 -169.4(5) . . . . ?
C17 N2 C15 C7 172.9(5) . . . . ?
C18 N2 C15 C7 2.3(8) . . . . ?
C16 N3 C15 N2 0.2(6) . . . . ?
C19 N3 C15 N2 -171.9(6) . . . . ?
C16 N3 C15 C7 -171.7(5) . . . . ?
C19 N3 C15 C7 16.1(9) . . . . ?
N1 C7 C15 N2 50.6(7) . . . . ?
C8' C7 C15 N2 -106.6(7) . . . . ?
C8 C7 C15 N2 -88.4(17) . . . . ?
N1 C7 C15 N3 -139.2(5) . . . . ?
C8' C7 C15 N3 63.6(8) . . . . ?
C8 C7 C15 N3 81.8(17) . . . . ?
C15 N3 C16 C17 -1.5(7) . . . . ?
C19 N3 C16 C17 170.5(6) . . . . ?
C15 N3 C16 C20 -179.5(7) . . . . ?
C19 N3 C16 C20 -7.5(11) . . . . ?
N3 C16 C17 N2 2.1(7) . . . . ?
C20 C16 C17 N2 179.9(8) . . . . ?
N3 C16 C17 C21 -179.7(7) . . . . ?
C20 C16 C17 C21 -1.9(14) . . . . ?
C15 N2 C17 C16 -2.1(6) . . . . ?
C18 N2 C17 C16 168.6(5) . . . . ?
C15 N2 C17 C21 179.5(6) . . . . ?
C18 N2 C17 C21 -9.8(9) . . . . ?
C4 N4 C22 C30 -49.4(6) . . . . ?
C25 N4 C22 C30 154.3(4) . . . . ?
C4 N4 C22 C23 152.7(4) . . . . ?
C25 N4 C22 C23 -3.6(5) . . . . ?
N4 C22 C23 C26 -98.8(6) . . . . ?
C30 C22 C23 C26 103.2(6) . . . . ?
N4 C22 C23 C24 19.3(5) . . . . ?
C30 C22 C23 C24 -138.7(5) . . . . ?
N4 C22 C23 C27 137.2(6) . . . . ?
C30 C22 C23 C27 -20.8(7) . . . . ?
C26 C23 C24 C25 91.4(6) . . . . ?
C27 C23 C24 C25 -145.8(5) . . . . ?
C22 C23 C24 C25 -27.9(6) . . . . ?
C22 N4 C25 C28 -133.9(5) . . . . ?
C4 N4 C25 C28 68.2(6) . . . . ?
C22 N4 C25 C24 -14.0(5) . . . . ?
C4 N4 C25 C24 -172.0(4) . . . . ?
C22 N4 C25 C29 105.6(5) . . . . ?
C4 N4 C25 C29 -52.4(6) . . . . ?
C23 C24 C25 N4 26.5(5) . . . . ?
C23 C24 C25 C28 144.8(5) . . . . ?
C23 C24 C25 C29 -92.5(6) . . . . ?
C31 N5 C30 N6 1.0(5) . . . . ?
C33 N5 C30 N6 171.2(5) . . . . ?
C31 N5 C30 C22 -174.0(5) . . . . ?
C33 N5 C30 C22 -3.8(8) . . . . ?
C32 N6 C30 N5 -1.4(5) . . . . ?
C34 N6 C30 N5 172.4(5) . . . . ?
C32 N6 C30 C22 173.8(5) . . . . ?
C34 N6 C30 C22 -12.5(8) . . . . ?
N4 C22 C30 N5 -53.1(7) . . . . ?
C23 C22 C30 N5 102.4(6) . . . . ?
N4 C22 C30 N6 132.9(5) . . . . ?
C23 C22 C30 N6 -71.6(6) . . . . ?
C30 N5 C31 C32 -0.2(6) . . . . ?
C33 N5 C31 C32 -170.6(5) . . . . ?
C30 N5 C31 C35 -178.9(5) . . . . ?
C33 N5 C31 C35 10.8(8) . . . . ?
N5 C31 C32 N6 -0.6(6) . . . . ?
C35 C31 C32 N6 177.9(6) . . . . ?
N5 C31 C32 C36 -179.2(6) . . . . ?
C35 C31 C32 C36 -0.7(11) . . . . ?
C30 N6 C32 C31 1.3(6) . . . . ?
C34 N6 C32 C31 -172.4(5) . . . . ?
C30 N6 C32 C36 180.0(5) . . . . ?
C34 N6 C32 C36 6.3(9) . . . . ?
C10 C9 C8 C7 5(3) . . . . ?
C10 C9 C8 C11 140(2) . . . . ?
C10 C9 C8 C12 -104(2) . . . . ?
N1 C7 C8 C9 4(3) . . . . ?
C15 C7 C8 C9 147.1(15) . . . . ?
N1 C7 C8 C11 -127(3) . . . . ?
C15 C7 C8 C11 16(3) . . . . ?
N1 C7 C8 C12 100(2) . . . . ?
C15 C7 C8 C12 -116.5(19) . . . . ?
N1 C7 C8' C11' -144.6(7) . . . . ?
C15 C7 C8' C11' 14.9(9) . . . . ?
N1 C7 C8' C9 -26.5(8) . . . . ?
C15 C7 C8' C9 133.0(5) . . . . ?
N1 C7 C8' C12' 94.6(7) . . . . ?
C15 C7 C8' C12' -105.9(7) . . . . ?
C10 C9 C8' C7 34.4(8) . . . . ?
C10 C9 C8' C11' 151.6(6) . . . . ?
C10 C9 C8' C12' -84.3(8) . . . . ?
O3 S1 C37 F1 -171.3(15) . . . . ?
O1 S1 C37 F1 66.4(16) . . . . ?
O2 S1 C37 F1 -55.4(15) . . . . ?
O3 S1 C37 F3 59.9(13) . . . . ?
O1 S1 C37 F3 -62.5(14) . . . . ?
O2 S1 C37 F3 175.8(11) . . . . ?
O3 S1 C37 F2 -57.4(13) . . . . ?
O1 S1 C37 F2 -179.7(11) . . . . ?
O2 S1 C37 F2 58.5(10) . . . . ?
O1' S1' C37' F1' -64(2) . . . . ?
O3' S1' C37' F1' -177(2) . . . . ?
O2' S1' C37' F1' 72(2) . . . . ?
O1' S1' C37' F3' 173(2) . . . . ?
O3' S1' C37' F3' 60(2) . . . . ?
O2' S1' C37' F3' -51(2) . . . . ?
O1' S1' C37' F2' 54(2) . . . . ?
O3' S1' C37' F2' -59(3) . . . . ?
O2' S1' C37' F2' -170(2) . . . . ?
O6 S2 C38 F6 -175.9(17) . . . . ?
O4 S2 C38 F6 -55(2) . . . . ?
O5 S2 C38 F6 63.8(19) . . . . ?
O6 S2 C38 F4 57.1(17) . . . . ?
O4 S2 C38 F4 177.7(15) . . . . ?
O5 S2 C38 F4 -63.1(17) . . . . ?
O6 S2 C38 F5 -53.7(15) . . . . ?
O4 S2 C38 F5 66.8(16) . . . . ?
O5 S2 C38 F5 -174.0(15) . . . . ?
O6' S2' C38' F4' -85(2) . . . . ?
O4' S2' C38' F4' 19(3) . . . . ?
O5' S2' C38' F4' 158(2) . . . . ?
O6' S2' C38' F5' 143(2) . . . . ?
O4' S2' C38' F5' -113(3) . . . . ?
O5' S2' C38' F5' 26(3) . . . . ?
O6' S2' C38' F6' 30(2) . . . . ?
O4' S2' C38' F6' 134(2) . . . . ?
O5' S2' C38' F6' -87(2) . . . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.051



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

data_MK645
_database_code_depnum_ccdc_archive 'CCDC 2204009'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-09-21 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         'C33 H58 N6, 4(C F3 O3 S), 0.5 (H2 O)'
_chemical_formula_sum            'C37 H59 F12 N6 O12.50 S4'
_chemical_formula_weight         1144.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.521(3)
_cell_length_b                   11.291(2)
_cell_length_c                   30.821(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.80(3)
_cell_angle_gamma                90
_cell_volume                     5042.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    58431
_cell_measurement_theta_min      4.0
_cell_measurement_theta_max      59.0

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             2380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.296
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_process_details   'face indexed'
_exptl_absorpt_special_details   
;
programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            56832
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         29.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13960
_reflns_number_gt                7490
_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       'X-Area by STOE & Cie GmbH 2010'
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
_computing_structure_solution    'SHELXT-2016/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'

_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)+(0.0541P)²+2.3344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00133(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13960
_refine_ls_number_parameters     755
_refine_ls_number_restraints     423
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.42523(13) 0.45608(17) 0.63387(6) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.10013(13) 0.58634(18) 0.59778(6) 0.0215(4) Uani 1 1 d . . . . .
N3 N 0.48747(14) 0.71590(18) 0.59892(6) 0.0242(4) Uani 1 1 d . . . . .
N4 N 0.41260(14) 0.74133(18) 0.65658(6) 0.0233(4) Uani 1 1 d . . . . .
N5 N 0.08955(14) 0.39925(18) 0.67953(6) 0.0228(4) Uani 1 1 d . . . . .
N6 N 0.02272(15) 0.32190(19) 0.62158(7) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.34634(16) 0.4704(2) 0.60128(8) 0.0235(5) Uani 1 1 d . . . . .
H1A H 0.329439 0.391793 0.588940 0.028 Uiso 1 1 calc R U . . .
H1B H 0.365797 0.520843 0.577261 0.028 Uiso 1 1 calc R U . . .
C2 C 0.47885(16) 0.5396(2) 0.64823(8) 0.0227(5) Uani 1 1 d . . . . .
C3 C 0.46132(16) 0.6636(2) 0.63499(8) 0.0221(5) Uani 1 1 d . . . . .
C4 C 0.18280(16) 0.5223(2) 0.58455(8) 0.0238(5) Uani 1 1 d . . . . .
H4A H 0.203780 0.558465 0.557664 0.029 Uiso 1 1 calc R U . . .
H4B H 0.166110 0.438846 0.578015 0.029 Uiso 1 1 calc R U . . .
C5 C 0.03895(16) 0.5437(2) 0.62174(7) 0.0226(5) Uani 1 1 d . . . . .
C6 C 0.04920(16) 0.4238(2) 0.64036(7) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.26162(17) 0.5254(2) 0.61980(8) 0.0269(5) Uani 1 1 d . . . . .
H7A H 0.274840 0.608131 0.628796 0.032 Uiso 1 1 calc R U . . .
H7B H 0.244489 0.480184 0.645592 0.032 Uiso 1 1 calc R U . . .
C8 C 0.40800(17) 0.8465(2) 0.63388(8) 0.0268(5) Uani 1 1 d . . . . .
C9 C 0.45434(18) 0.8303(2) 0.59771(8) 0.0278(6) Uani 1 1 d . . . . .
C10 C 0.37409(19) 0.7223(3) 0.69876(8) 0.0322(6) Uani 1 1 d . . . . .
H10A H 0.375402 0.637590 0.705687 0.048 Uiso 1 1 calc R U . . .
H10B H 0.310211 0.750771 0.697520 0.048 Uiso 1 1 calc R U . . .
H10C H 0.410880 0.765838 0.721303 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3614(2) 0.9528(2) 0.65055(10) 0.0374(7) Uani 1 1 d . . . . .
H11A H 0.399302 0.986354 0.675016 0.056 Uiso 1 1 calc R U . . .
H11B H 0.300977 0.930152 0.660304 0.056 Uiso 1 1 calc R U . . .
H11C H 0.353192 1.011843 0.627326 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4734(2) 0.9134(3) 0.56203(10) 0.0408(7) Uani 1 1 d . . . . .
H12A H 0.444023 0.989855 0.567120 0.061 Uiso 1 1 calc R U . . .
H12B H 0.448524 0.880665 0.534224 0.061 Uiso 1 1 calc R U . . .
H12C H 0.540178 0.924514 0.561201 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5400(2) 0.6605(3) 0.56549(8) 0.0342(6) Uani 1 1 d . . . . .
H13A H 0.602231 0.694355 0.566536 0.051 Uiso 1 1 calc R U . . .
H13B H 0.508851 0.675126 0.536798 0.051 Uiso 1 1 calc R U . . .
H13C H 0.544015 0.575034 0.570733 0.051 Uiso 1 1 calc R U . . .
C14 C 0.55960(17) 0.4971(2) 0.67740(8) 0.0278(6) Uani 1 1 d D U . . .
C15 C 0.5302(4) 0.3681(4) 0.68624(19) 0.0311(12) Uani 0.84(2) 1 d D U P A 1
H15A H 0.583594 0.314134 0.684753 0.037 Uiso 0.84(2) 1 calc R U P A 1
H15B H 0.506618 0.361760 0.715565 0.037 Uiso 0.84(2) 1 calc R U P A 1
C15' C 0.5530(16) 0.3615(13) 0.6696(15) 0.037(6) Uani 0.16(2) 1 d D U P A 2
H15C H 0.598114 0.336436 0.648748 0.045 Uiso 0.16(2) 1 calc R U P A 2
H15D H 0.566510 0.318404 0.697299 0.045 Uiso 0.16(2) 1 calc R U P A 2
C16 C 0.45376(18) 0.3343(2) 0.65122(8) 0.0279(6) Uani 1 1 d D U . . .
C17 C 0.5715(2) 0.5656(3) 0.72015(9) 0.0386(7) Uani 1 1 d . . . . .
H17A H 0.584330 0.648991 0.714074 0.058 Uiso 1 1 calc R U . . .
H17B H 0.622956 0.531983 0.738277 0.058 Uiso 1 1 calc R U . . .
H17C H 0.514679 0.559894 0.735530 0.058 Uiso 1 1 calc R U . . .
C18 C 0.64764(19) 0.5126(3) 0.65313(10) 0.0431(7) Uani 1 1 d . . . . .
H18A H 0.641773 0.468155 0.625787 0.065 Uiso 1 1 calc R U . . .
H18B H 0.700722 0.482877 0.671206 0.065 Uiso 1 1 calc R U . . .
H18C H 0.656691 0.596790 0.646895 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3740(2) 0.2793(2) 0.67267(9) 0.0375(7) Uani 1 1 d . . . . .
H19A H 0.323369 0.264225 0.650765 0.056 Uiso 1 1 calc R U . . .
H19B H 0.352981 0.333402 0.694818 0.056 Uiso 1 1 calc R U . . .
H19C H 0.393871 0.204427 0.686399 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4827(2) 0.2603(2) 0.61354(9) 0.0367(7) Uani 1 1 d . . . . .
H20A H 0.511413 0.186826 0.624630 0.055 Uiso 1 1 calc R U . . .
H20B H 0.527119 0.304865 0.597344 0.055 Uiso 1 1 calc R U . . .
H20C H 0.428379 0.241356 0.594229 0.055 Uiso 1 1 calc R U . . .
C21 C 0.08957(19) 0.2785(2) 0.68567(8) 0.0286(6) Uani 1 1 d . . . . .
C22 C 0.0469(2) 0.2297(2) 0.64932(8) 0.0315(6) Uani 1 1 d . . . . .
C23 C 0.12561(18) 0.4858(2) 0.71202(8) 0.0279(6) Uani 1 1 d . . . . .
H23A H 0.126033 0.564736 0.698812 0.042 Uiso 1 1 calc R U . . .
H23B H 0.188622 0.463760 0.722258 0.042 Uiso 1 1 calc R U . . .
H23C H 0.086225 0.486582 0.736633 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1305(2) 0.2244(3) 0.72639(9) 0.0427(7) Uani 1 1 d . . . . .
H24A H 0.197331 0.237402 0.728481 0.064 Uiso 1 1 calc R U . . .
H24B H 0.117678 0.139217 0.726173 0.064 Uiso 1 1 calc R U . . .
H24C H 0.103349 0.261010 0.751413 0.064 Uiso 1 1 calc R U . . .
C25 C 0.0261(3) 0.1041(3) 0.63867(11) 0.0520(9) Uani 1 1 d . . . . .
H25A H -0.040348 0.095019 0.631609 0.078 Uiso 1 1 calc R U . . .
H25B H 0.044868 0.054212 0.663728 0.078 Uiso 1 1 calc R U . . .
H25C H 0.059895 0.080099 0.613639 0.078 Uiso 1 1 calc R U . . .
C26 C -0.0239(2) 0.3086(3) 0.57824(9) 0.0431(8) Uani 1 1 d . . . . .
H26A H -0.089428 0.291681 0.581002 0.065 Uiso 1 1 calc R U . . .
H26B H 0.004273 0.243204 0.562948 0.065 Uiso 1 1 calc R U . . .
H26C H -0.017697 0.382097 0.561755 0.065 Uiso 1 1 calc R U . . .
C27 C -0.04130(17) 0.6257(2) 0.62687(8) 0.0260(5) Uani 1 1 d . . . . .
C28 C -0.00485(18) 0.7411(2) 0.60783(9) 0.0302(6) Uani 1 1 d . . . . .
H28A H -0.054428 0.780879 0.589652 0.036 Uiso 1 1 calc R U . . .
H28B H 0.016503 0.795691 0.631558 0.036 Uiso 1 1 calc R U . . .
C29 C 0.07551(18) 0.7092(2) 0.58021(8) 0.0283(6) Uani 1 1 d . . . . .
C30 C -0.12690(18) 0.5749(3) 0.60119(9) 0.0365(7) Uani 1 1 d . . . . .
H30A H -0.113757 0.565396 0.570605 0.055 Uiso 1 1 calc R U . . .
H30B H -0.179022 0.629297 0.603302 0.055 Uiso 1 1 calc R U . . .
H30C H -0.142424 0.497777 0.613307 0.055 Uiso 1 1 calc R U . . .
C31 C -0.06342(18) 0.6391(3) 0.67444(8) 0.0313(6) Uani 1 1 d . . . . .
H31A H -0.077507 0.561153 0.686356 0.047 Uiso 1 1 calc R U . . .
H31B H -0.116856 0.691379 0.676306 0.047 Uiso 1 1 calc R U . . .
H31C H -0.010085 0.673178 0.691136 0.047 Uiso 1 1 calc R U . . .
C32 C 0.0474(2) 0.6940(3) 0.53173(8) 0.0389(7) Uani 1 1 d . . . . .
H32A H -0.002316 0.635434 0.528103 0.058 Uiso 1 1 calc R U . . .
H32B H 0.100673 0.666913 0.516527 0.058 Uiso 1 1 calc R U . . .
H32C H 0.025798 0.770066 0.519566 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1575(2) 0.7912(2) 0.58722(9) 0.0362(6) Uani 1 1 d . . . . .
H33A H 0.139850 0.871247 0.577583 0.054 Uiso 1 1 calc R U . . .
H33B H 0.208078 0.762706 0.570438 0.054 Uiso 1 1 calc R U . . .
H33C H 0.177789 0.792878 0.618185 0.054 Uiso 1 1 calc R U . . .
S1 S 0.85944(5) 0.36067(6) 0.76654(2) 0.03124(16) Uani 1 1 d . . . . .
O1 O 0.95169(14) 0.4032(2) 0.76321(8) 0.0495(6) Uani 1 1 d . . . . .
O2 O 0.78875(15) 0.44874(18) 0.76239(7) 0.0472(5) Uani 1 1 d . . . . .
O3 O 0.84952(13) 0.27622(18) 0.80075(6) 0.0370(5) Uani 1 1 d . . . . .
C34 C 0.8377(2) 0.2721(3) 0.71784(9) 0.0347(6) Uani 1 1 d . . . . .
F1 F 0.85172(13) 0.33462(16) 0.68194(5) 0.0508(5) Uani 1 1 d . . . . .
F2 F 0.75131(12) 0.23376(17) 0.71411(6) 0.0518(5) Uani 1 1 d . . . . .
F3 F 0.89318(13) 0.17857(14) 0.71750(5) 0.0440(4) Uani 1 1 d . . . . .
S2 S 0.61956(5) 0.96352(6) 0.70437(2) 0.03195(16) Uani 1 1 d . . . . .
O4 O 0.57649(16) 1.0664(2) 0.68564(8) 0.0551(6) Uani 1 1 d . . . . .
O5 O 0.67103(14) 0.98286(19) 0.74476(6) 0.0430(5) Uani 1 1 d . . . . .
O6 O 0.56267(16) 0.8604(2) 0.70369(8) 0.0552(6) Uani 1 1 d . . . . .
C35 C 0.7066(2) 0.9275(3) 0.66688(11) 0.0497(8) Uani 1 1 d . . . . .
F4 F 0.76636(17) 1.0113(3) 0.66283(9) 0.0979(9) Uani 1 1 d . . . . .
F5 F 0.67062(18) 0.9008(3) 0.62828(7) 0.1010(10) Uani 1 1 d . . . . .
F6 F 0.7527(2) 0.8321(3) 0.68023(10) 0.1172(11) Uani 1 1 d . . . . .
S3 S 0.31064(5) 0.64385(6) 0.48053(2) 0.03160(16) Uani 1 1 d . . . . .
O7 O 0.33349(14) 0.67429(18) 0.52505(6) 0.0391(5) Uani 1 1 d . . . . .
O8 O 0.22316(16) 0.5862(2) 0.47343(7) 0.0524(6) Uani 1 1 d . . . . .
O9 O 0.38516(18) 0.5946(2) 0.45864(7) 0.0586(7) Uani 1 1 d . . . . .
C36 C 0.2911(2) 0.7859(3) 0.45413(10) 0.0416(7) Uani 1 1 d . . . . .
F7 F 0.36567(15) 0.85357(17) 0.45738(7) 0.0606(5) Uani 1 1 d . . . . .
F8 F 0.22310(15) 0.84437(18) 0.47086(8) 0.0710(6) Uani 1 1 d . . . . .
F9 F 0.26850(16) 0.7722(2) 0.41202(6) 0.0717(6) Uani 1 1 d . . . . .
S4' S 0.1953(6) 0.1830(7) 0.5429(3) 0.0574(19) Uani 0.255(5) 1 d D U P B 2
O10' O 0.1354(8) 0.2771(10) 0.5340(5) 0.090(4) Uani 0.255(5) 1 d D U P B 2
O11' O 0.1599(10) 0.0652(10) 0.5389(5) 0.072(4) Uani 0.255(5) 1 d D U P B 2
O12' O 0.2501(12) 0.2010(14) 0.5823(4) 0.084(5) Uani 0.255(5) 1 d D U P B 2
C37' C 0.2738(12) 0.1923(14) 0.5014(6) 0.062(4) Uani 0.255(5) 1 d D U P B 2
F10' F 0.3036(15) 0.3021(12) 0.5015(7) 0.107(6) Uani 0.255(5) 1 d D U P B 2
F11' F 0.2254(17) 0.155(3) 0.4650(7) 0.126(7) Uani 0.255(5) 1 d D U P B 2
F12' F 0.3382(10) 0.1131(13) 0.5053(5) 0.140(5) Uani 0.255(5) 1 d D U P B 2
S4 S 0.20967(17) 0.1502(2) 0.54853(9) 0.0338(4) Uani 0.745(5) 1 d D U P B 1
O10 O 0.2088(3) 0.2428(4) 0.57939(15) 0.0503(10) Uani 0.745(5) 1 d D U P B 1
O11 O 0.1193(3) 0.1111(5) 0.53240(19) 0.0766(16) Uani 0.745(5) 1 d D U P B 1
O12 O 0.2713(3) 0.0577(3) 0.55911(13) 0.0907(15) Uani 0.745(5) 1 d D U P B 1
C37 C 0.2543(5) 0.2192(8) 0.5032(2) 0.085(2) Uani 0.745(5) 1 d D U P B 1
F10 F 0.3384(5) 0.2591(8) 0.51255(18) 0.150(4) Uani 0.745(5) 1 d D U P B 1
F11 F 0.1986(6) 0.3096(5) 0.49076(18) 0.183(3) Uani 0.745(5) 1 d D U P B 1
F12 F 0.2611(6) 0.1525(10) 0.4690(2) 0.138(3) Uani 0.745(5) 1 d D U P B 1
O13 O 0.9678(5) 0.9964(6) 0.54152(19) 0.0882(19) Uani 0.5 1 d D . P C 1
H13O H 0.991(5) 1.058(5) 0.5239(18) 0.106 Uiso 0.5 1 d D U P D 1
H13P H 0.923(4) 0.956(6) 0.5225(18) 0.106 Uiso 0.5 1 d D U P E 1


_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
N1 C2 1.283(3) . ?
N1 C1 1.481(3) . ?
N1 C16 1.523(3) . ?
N2 C5 1.286(3) . ?
N2 C4 1.482(3) . ?
N2 C29 1.523(3) . ?
N3 C3 1.336(3) . ?
N3 C9 1.379(3) . ?
N3 C13 1.462(3) . ?
N4 C3 1.333(3) . ?
N4 C8 1.378(3) . ?
N4 C10 1.465(3) . ?
N5 C6 1.336(3) . ?
N5 C21 1.376(3) . ?
N5 C23 1.470(3) . ?
N6 C6 1.333(3) . ?
N6 C22 1.378(3) . ?
N6 C26 1.465(3) . ?
C1 C7 1.522(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.476(3) . ?
C2 C14 1.508(3) . ?
C4 C7 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.474(3) . ?
C5 C27 1.505(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.352(4) . ?
C8 C11 1.486(4) . ?
C9 C12 1.485(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.528(4) . ?
C14 C18 1.533(4) . ?
C14 C15 1.548(5) . ?
C14 C15' 1.552(14) . ?
C15 C16 1.543(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15' C16 1.544(14) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16 C19 1.505(4) . ?
C16 C20 1.513(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.360(4) . ?
C21 C24 1.484(4) . ?
C22 C25 1.482(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C31 1.529(3) . ?
C27 C28 1.538(4) . ?
C27 C30 1.539(4) . ?
C28 C29 1.533(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C33 1.513(4) . ?
C29 C32 1.532(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
S1 O2 1.429(2) . ?
S1 O1 1.433(2) . ?
S1 O3 1.436(2) . ?
S1 C34 1.814(3) . ?
C34 F2 1.324(3) . ?
C34 F3 1.329(3) . ?
C34 F1 1.340(3) . ?
S2 O4 1.424(2) . ?
S2 O5 1.426(2) . ?
S2 O6 1.427(2) . ?
S2 C35 1.814(4) . ?
C35 F4 1.296(4) . ?
C35 F5 1.303(4) . ?
C35 F6 1.320(4) . ?
S3 O9 1.426(2) . ?
S3 O8 1.431(2) . ?
S3 O7 1.4318(19) . ?
S3 C36 1.813(3) . ?
C36 F8 1.321(4) . ?
C36 F7 1.324(4) . ?
C36 F9 1.326(3) . ?
S4' O10' 1.389(12) . ?
S4' O12' 1.422(13) . ?
S4' O11' 1.428(11) . ?
S4' C37' 1.773(13) . ?
C37' F12' 1.294(16) . ?
C37' F10' 1.313(16) . ?
C37' F11' 1.350(18) . ?
S4 O12 1.400(4) . ?
S4 O10 1.414(5) . ?
S4 O11 1.441(4) . ?
S4 C37 1.760(7) . ?
C37 F12 1.306(10) . ?
C37 F10 1.315(8) . ?
C37 F11 1.342(10) . ?
O13 H13O 0.959(3) . ?
O13 H13P 0.959(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
C2 N1 C1 125.3(2) . . ?
C2 N1 C16 113.42(19) . . ?
C1 N1 C16 121.12(19) . . ?
C5 N2 C4 125.3(2) . . ?
C5 N2 C29 113.0(2) . . ?
C4 N2 C29 121.48(19) . . ?
C3 N3 C9 108.6(2) . . ?
C3 N3 C13 126.0(2) . . ?
C9 N3 C13 125.4(2) . . ?
C3 N4 C8 108.9(2) . . ?
C3 N4 C10 126.4(2) . . ?
C8 N4 C10 124.7(2) . . ?
C6 N5 C21 109.0(2) . . ?
C6 N5 C23 126.4(2) . . ?
C21 N5 C23 124.6(2) . . ?
C6 N6 C22 109.2(2) . . ?
C6 N6 C26 125.9(2) . . ?
C22 N6 C26 124.9(2) . . ?
N1 C1 C7 113.45(19) . . ?
N1 C1 H1A 108.9 . . ?
C7 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C7 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N1 C2 C3 120.8(2) . . ?
N1 C2 C14 113.7(2) . . ?
C3 C2 C14 125.4(2) . . ?
N4 C3 N3 108.3(2) . . ?
N4 C3 C2 125.1(2) . . ?
N3 C3 C2 126.6(2) . . ?
N2 C4 C7 112.10(19) . . ?
N2 C4 H4A 109.2 . . ?
C7 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C7 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 C6 120.8(2) . . ?
N2 C5 C27 113.5(2) . . ?
C6 C5 C27 125.7(2) . . ?
N6 C6 N5 108.1(2) . . ?
N6 C6 C5 127.2(2) . . ?
N5 C6 C5 124.7(2) . . ?
C1 C7 C4 108.09(19) . . ?
C1 C7 H7A 110.1 . . ?
C4 C7 H7A 110.1 . . ?
C1 C7 H7B 110.1 . . ?
C4 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C9 C8 N4 107.0(2) . . ?
C9 C8 C11 131.1(2) . . ?
N4 C8 C11 121.9(2) . . ?
C8 C9 N3 107.2(2) . . ?
C8 C9 C12 130.7(3) . . ?
N3 C9 C12 122.0(2) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 C17 113.1(2) . . ?
C2 C14 C18 108.3(2) . . ?
C17 C14 C18 108.2(2) . . ?
C2 C14 C15 101.0(2) . . ?
C17 C14 C15 110.0(3) . . ?
C18 C14 C15 116.2(4) . . ?
C2 C14 C15' 100.6(7) . . ?
C17 C14 C15' 129.4(17) . . ?
C18 C14 C15' 94.7(15) . . ?
C16 C15 C14 107.7(3) . . ?
C16 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C16 C15' C14 107.4(11) . . ?
C16 C15' H15C 110.2 . . ?
C14 C15' H15C 110.2 . . ?
C16 C15' H15D 110.2 . . ?
C14 C15' H15D 110.2 . . ?
H15C C15' H15D 108.5 . . ?
C19 C16 C20 111.7(2) . . ?
C19 C16 N1 109.1(2) . . ?
C20 C16 N1 108.2(2) . . ?
C19 C16 C15 109.4(3) . . ?
C20 C16 C15 116.7(4) . . ?
N1 C16 C15 100.9(2) . . ?
C19 C16 C15' 130.3(17) . . ?
C20 C16 C15' 95.3(15) . . ?
N1 C16 C15' 100.1(8) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N5 107.0(2) . . ?
C22 C21 C24 131.6(3) . . ?
N5 C21 C24 121.3(2) . . ?
C21 C22 N6 106.7(2) . . ?
C21 C22 C25 130.2(3) . . ?
N6 C22 C25 123.0(2) . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C27 C31 112.0(2) . . ?
C5 C27 C28 101.1(2) . . ?
C31 C27 C28 112.5(2) . . ?
C5 C27 C30 108.7(2) . . ?
C31 C27 C30 108.4(2) . . ?
C28 C27 C30 114.0(2) . . ?
C29 C28 C27 107.8(2) . . ?
C29 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C29 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
C33 C29 N2 110.1(2) . . ?
C33 C29 C32 111.3(2) . . ?
N2 C29 C32 106.6(2) . . ?
C33 C29 C28 113.4(2) . . ?
N2 C29 C28 100.7(2) . . ?
C32 C29 C28 113.9(2) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 S1 O1 115.45(14) . . ?
O2 S1 O3 114.92(13) . . ?
O1 S1 O3 114.51(13) . . ?
O2 S1 C34 103.02(13) . . ?
O1 S1 C34 103.77(14) . . ?
O3 S1 C34 102.76(12) . . ?
F2 C34 F3 108.1(2) . . ?
F2 C34 F1 107.2(2) . . ?
F3 C34 F1 106.7(2) . . ?
F2 C34 S1 111.3(2) . . ?
F3 C34 S1 111.86(19) . . ?
F1 C34 S1 111.4(2) . . ?
O4 S2 O5 114.82(15) . . ?
O4 S2 O6 114.95(14) . . ?
O5 S2 O6 114.03(14) . . ?
O4 S2 C35 103.33(16) . . ?
O5 S2 C35 104.08(14) . . ?
O6 S2 C35 103.59(16) . . ?
F4 C35 F5 108.2(3) . . ?
F4 C35 F6 107.3(3) . . ?
F5 C35 F6 105.1(3) . . ?
F4 C35 S2 113.4(2) . . ?
F5 C35 S2 112.3(2) . . ?
F6 C35 S2 110.2(3) . . ?
O9 S3 O8 116.34(15) . . ?
O9 S3 O7 114.34(14) . . ?
O8 S3 O7 113.74(14) . . ?
O9 S3 C36 103.55(14) . . ?
O8 S3 C36 102.89(15) . . ?
O7 S3 C36 103.72(14) . . ?
F8 C36 F7 108.1(3) . . ?
F8 C36 F9 107.3(3) . . ?
F7 C36 F9 106.8(3) . . ?
F8 C36 S3 111.5(2) . . ?
F7 C36 S3 111.9(2) . . ?
F9 C36 S3 110.9(2) . . ?
O10' S4' O12' 111.5(11) . . ?
O10' S4' O11' 118.6(10) . . ?
O12' S4' O11' 112.6(12) . . ?
O10' S4' C37' 103.7(10) . . ?
O12' S4' C37' 104.9(11) . . ?
O11' S4' C37' 103.8(10) . . ?
F12' C37' F10' 114.6(17) . . ?
F12' C37' F11' 101.4(16) . . ?
F10' C37' F11' 116.6(19) . . ?
F12' C37' S4' 112.8(13) . . ?
F10' C37' S4' 106.3(12) . . ?
F11' C37' S4' 104.9(15) . . ?
O12 S4 O10 115.4(3) . . ?
O12 S4 O11 113.9(4) . . ?
O10 S4 O11 114.2(3) . . ?
O12 S4 C37 104.6(4) . . ?
O10 S4 C37 103.1(4) . . ?
O11 S4 C37 103.7(4) . . ?
F12 C37 F10 104.8(8) . . ?
F12 C37 F11 106.4(7) . . ?
F10 C37 F11 109.6(8) . . ?
F12 C37 S4 115.9(7) . . ?
F10 C37 S4 111.3(5) . . ?
F11 C37 S4 108.5(6) . . ?
H13O O13 H13P 104.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C7 -76.7(3) . . . . ?
C16 N1 C1 C7 107.7(2) . . . . ?
C1 N1 C2 C3 4.4(4) . . . . ?
C16 N1 C2 C3 -179.7(2) . . . . ?
C1 N1 C2 C14 -173.5(2) . . . . ?
C16 N1 C2 C14 2.4(3) . . . . ?
C8 N4 C3 N3 -0.4(3) . . . . ?
C10 N4 C3 N3 -177.2(2) . . . . ?
C8 N4 C3 C2 -177.8(2) . . . . ?
C10 N4 C3 C2 5.3(4) . . . . ?
C9 N3 C3 N4 0.1(3) . . . . ?
C13 N3 C3 N4 -178.2(2) . . . . ?
C9 N3 C3 C2 177.4(2) . . . . ?
C13 N3 C3 C2 -0.8(4) . . . . ?
N1 C2 C3 N4 92.6(3) . . . . ?
C14 C2 C3 N4 -89.7(3) . . . . ?
N1 C2 C3 N3 -84.3(3) . . . . ?
C14 C2 C3 N3 93.4(3) . . . . ?
C5 N2 C4 C7 -82.1(3) . . . . ?
C29 N2 C4 C7 103.4(2) . . . . ?
C4 N2 C5 C6 2.9(3) . . . . ?
C29 N2 C5 C6 177.77(19) . . . . ?
C4 N2 C5 C27 -175.4(2) . . . . ?
C29 N2 C5 C27 -0.5(3) . . . . ?
C22 N6 C6 N5 -0.2(3) . . . . ?
C26 N6 C6 N5 -179.6(2) . . . . ?
C22 N6 C6 C5 178.4(2) . . . . ?
C26 N6 C6 C5 -1.0(4) . . . . ?
C21 N5 C6 N6 0.6(3) . . . . ?
C23 N5 C6 N6 -177.4(2) . . . . ?
C21 N5 C6 C5 -178.1(2) . . . . ?
C23 N5 C6 C5 4.0(4) . . . . ?
N2 C5 C6 N6 -86.2(3) . . . . ?
C27 C5 C6 N6 91.9(3) . . . . ?
N2 C5 C6 N5 92.2(3) . . . . ?
C27 C5 C6 N5 -89.7(3) . . . . ?
N1 C1 C7 C4 -173.7(2) . . . . ?
N2 C4 C7 C1 -173.4(2) . . . . ?
C3 N4 C8 C9 0.6(3) . . . . ?
C10 N4 C8 C9 177.5(2) . . . . ?
C3 N4 C8 C11 -177.4(2) . . . . ?
C10 N4 C8 C11 -0.6(4) . . . . ?
N4 C8 C9 N3 -0.6(3) . . . . ?
C11 C8 C9 N3 177.2(3) . . . . ?
N4 C8 C9 C12 -178.6(3) . . . . ?
C11 C8 C9 C12 -0.8(5) . . . . ?
C3 N3 C9 C8 0.3(3) . . . . ?
C13 N3 C9 C8 178.6(2) . . . . ?
C3 N3 C9 C12 178.6(2) . . . . ?
C13 N3 C9 C12 -3.1(4) . . . . ?
N1 C2 C14 C17 -130.1(2) . . . . ?
C3 C2 C14 C17 52.0(3) . . . . ?
N1 C2 C14 C18 109.9(3) . . . . ?
C3 C2 C14 C18 -67.9(3) . . . . ?
N1 C2 C14 C15 -12.7(4) . . . . ?
C3 C2 C14 C15 169.5(4) . . . . ?
N1 C2 C14 C15' 11.3(18) . . . . ?
C3 C2 C14 C15' -166.6(18) . . . . ?
C2 C14 C15 C16 17.7(5) . . . . ?
C17 C14 C15 C16 137.4(4) . . . . ?
C18 C14 C15 C16 -99.2(4) . . . . ?
C2 C14 C15' C16 -20(3) . . . . ?
C17 C14 C15' C16 112.0(19) . . . . ?
C18 C14 C15' C16 -130(2) . . . . ?
C2 N1 C16 C19 124.3(2) . . . . ?
C1 N1 C16 C19 -59.6(3) . . . . ?
C2 N1 C16 C20 -113.9(2) . . . . ?
C1 N1 C16 C20 62.2(3) . . . . ?
C2 N1 C16 C15 9.1(4) . . . . ?
C1 N1 C16 C15 -174.8(3) . . . . ?
C2 N1 C16 C15' -14.9(18) . . . . ?
C1 N1 C16 C15' 161.2(18) . . . . ?
C14 C15 C16 C19 -131.4(4) . . . . ?
C14 C15 C16 C20 100.4(4) . . . . ?
C14 C15 C16 N1 -16.5(5) . . . . ?
C14 C15' C16 C19 -105(2) . . . . ?
C14 C15' C16 C20 131(2) . . . . ?
C14 C15' C16 N1 21(3) . . . . ?
C6 N5 C21 C22 -0.8(3) . . . . ?
C23 N5 C21 C22 177.2(2) . . . . ?
C6 N5 C21 C24 179.7(2) . . . . ?
C23 N5 C21 C24 -2.3(4) . . . . ?
N5 C21 C22 N6 0.6(3) . . . . ?
C24 C21 C22 N6 -179.9(3) . . . . ?
N5 C21 C22 C25 -178.5(3) . . . . ?
C24 C21 C22 C25 0.9(5) . . . . ?
C6 N6 C22 C21 -0.3(3) . . . . ?
C26 N6 C22 C21 179.2(3) . . . . ?
C6 N6 C22 C25 179.0(3) . . . . ?
C26 N6 C22 C25 -1.6(4) . . . . ?
N2 C5 C27 C31 -131.3(2) . . . . ?
C6 C5 C27 C31 50.5(3) . . . . ?
N2 C5 C27 C28 -11.4(3) . . . . ?
C6 C5 C27 C28 170.4(2) . . . . ?
N2 C5 C27 C30 108.9(2) . . . . ?
C6 C5 C27 C30 -69.3(3) . . . . ?
C5 C27 C28 C29 18.5(2) . . . . ?
C31 C27 C28 C29 138.1(2) . . . . ?
C30 C27 C28 C29 -98.0(2) . . . . ?
C5 N2 C29 C33 132.2(2) . . . . ?
C4 N2 C29 C33 -52.7(3) . . . . ?
C5 N2 C29 C32 -106.9(2) . . . . ?
C4 N2 C29 C32 68.2(3) . . . . ?
C5 N2 C29 C28 12.2(2) . . . . ?
C4 N2 C29 C28 -172.7(2) . . . . ?
C27 C28 C29 C33 -136.2(2) . . . . ?
C27 C28 C29 N2 -18.6(2) . . . . ?
C27 C28 C29 C32 95.1(3) . . . . ?
O2 S1 C34 F2 -54.0(2) . . . . ?
O1 S1 C34 F2 -174.7(2) . . . . ?
O3 S1 C34 F2 65.7(2) . . . . ?
O2 S1 C34 F3 -175.15(19) . . . . ?
O1 S1 C34 F3 64.1(2) . . . . ?
O3 S1 C34 F3 -55.4(2) . . . . ?
O2 S1 C34 F1 65.6(2) . . . . ?
O1 S1 C34 F1 -55.1(2) . . . . ?
O3 S1 C34 F1 -174.71(19) . . . . ?
O4 S2 C35 F4 59.9(3) . . . . ?
O5 S2 C35 F4 -60.4(3) . . . . ?
O6 S2 C35 F4 -179.9(3) . . . . ?
O4 S2 C35 F5 -63.1(3) . . . . ?
O5 S2 C35 F5 176.6(3) . . . . ?
O6 S2 C35 F5 57.1(3) . . . . ?
O4 S2 C35 F6 -179.8(3) . . . . ?
O5 S2 C35 F6 59.9(3) . . . . ?
O6 S2 C35 F6 -59.6(3) . . . . ?
O9 S3 C36 F8 -179.9(2) . . . . ?
O8 S3 C36 F8 58.5(3) . . . . ?
O7 S3 C36 F8 -60.2(3) . . . . ?
O9 S3 C36 F7 -58.6(3) . . . . ?
O8 S3 C36 F7 179.8(2) . . . . ?
O7 S3 C36 F7 61.0(2) . . . . ?
O9 S3 C36 F9 60.6(3) . . . . ?
O8 S3 C36 F9 -61.0(3) . . . . ?
O7 S3 C36 F9 -179.7(2) . . . . ?
O10' S4' C37' F12' 177.5(14) . . . . ?
O12' S4' C37' F12' 60.4(17) . . . . ?
O11' S4' C37' F12' -58.0(17) . . . . ?
O10' S4' C37' F10' 51.0(18) . . . . ?
O12' S4' C37' F10' -66.1(19) . . . . ?
O11' S4' C37' F10' 175.5(16) . . . . ?
O10' S4' C37' F11' -73.1(16) . . . . ?
O12' S4' C37' F11' 169.8(16) . . . . ?
O11' S4' C37' F11' 51.5(18) . . . . ?
O12 S4 C37 F12 60.2(8) . . . . ?
O10 S4 C37 F12 -178.8(7) . . . . ?
O11 S4 C37 F12 -59.4(8) . . . . ?
O12 S4 C37 F10 -59.5(9) . . . . ?
O10 S4 C37 F10 61.5(9) . . . . ?
O11 S4 C37 F10 -179.1(7) . . . . ?
O12 S4 C37 F11 179.8(5) . . . . ?
O10 S4 C37 F11 -59.2(6) . . . . ?
O11 S4 C37 F11 60.2(6) . . . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.073



