# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_NC49
_database_code_depnum_ccdc_archive 'CCDC 2249364'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2023-08-30 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         'C31 H45 N3'
_chemical_formula_sum            'C31 H45 N3'
_chemical_formula_weight         459.70

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                   9.5583(19)
_cell_length_b                   9.955(2)
_cell_length_c                   17.258(4)
_cell_angle_alpha                97.09(3)
_cell_angle_beta                 99.30(3)
_cell_angle_gamma                116.20(3)
_cell_volume                     1418.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8622
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.83

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  0.8619
_exptl_crystal_size_rad          0.0840
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44022
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         27.169
_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             6280
_reflns_number_gt                4036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'

_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)+(0.0565P)²+0.2546P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6280
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.52290(14) 0.47294(13) 0.22651(8) 0.0461(3) Uani 1 1 d . . . . .
N2 N 0.74273(14) 0.51758(14) 0.30816(8) 0.0457(3) Uani 1 1 d . . . . .
N3 N 0.76323(14) 0.85570(13) 0.27566(8) 0.0431(3) Uani 1 1 d . . . . .
C1 C 0.76140(17) 0.72258(16) 0.23126(9) 0.0425(4) Uani 1 1 d . . . . .
C2 C 0.84649(17) 0.73045(18) 0.17069(10) 0.0454(4) Uani 1 1 d . . . . .
C3 C 0.8516(2) 0.5995(2) 0.13063(11) 0.0571(4) Uani 1 1 d . . . . .
H3 H 0.798733 0.506684 0.145608 0.069 Uiso 1 1 calc R U . . .
C4 C 0.9311(2) 0.6045(3) 0.07102(12) 0.0704(5) Uani 1 1 d . . . . .
H4 H 0.930509 0.515477 0.046682 0.084 Uiso 1 1 calc R U . . .
C5 C 1.0121(2) 0.7386(3) 0.04621(12) 0.0757(6) Uani 1 1 d . . . . .
H5 H 1.064561 0.741053 0.005077 0.091 Uiso 1 1 calc R U . . .
C6 C 1.0126(2) 0.8689(2) 0.08434(12) 0.0664(5) Uani 1 1 d . . . . .
H6 H 1.067106 0.960643 0.068626 0.080 Uiso 1 1 calc R U . . .
C7 C 0.93454(19) 0.8673(2) 0.14533(11) 0.0554(4) Uani 1 1 d . . . . .
H7 H 0.939915 0.958318 0.170337 0.066 Uiso 1 1 calc R U . . .
C8 C 0.67954(17) 0.57800(16) 0.25491(9) 0.0405(3) Uani 1 1 d . . . . .
C9 C 0.62484(19) 0.37621(17) 0.31337(10) 0.0489(4) Uani 1 1 d . . . . .
C10 C 0.48844(19) 0.34923(17) 0.26293(11) 0.0517(4) Uani 1 1 d . . . . .
C11 C 0.6490(2) 0.2759(2) 0.36642(13) 0.0708(5) Uani 1 1 d . . . . .
H11A H 0.546780 0.191450 0.364750 0.106 Uiso 1 1 calc R U . . .
H11B H 0.699112 0.334646 0.420704 0.106 Uiso 1 1 calc R U . . .
H11C H 0.716476 0.237454 0.347750 0.106 Uiso 1 1 calc R U . . .
C12 C 0.3250(2) 0.2167(2) 0.25060(17) 0.0878(7) Uani 1 1 d . . . . .
H12A H 0.332627 0.142276 0.279084 0.132 Uiso 1 1 calc R U . . .
H12B H 0.281046 0.170512 0.194222 0.132 Uiso 1 1 calc R U . . .
H12C H 0.256319 0.252084 0.270573 0.132 Uiso 1 1 calc R U . . .
C13 C 0.41781(19) 0.48472(19) 0.15731(11) 0.0562(4) Uani 1 1 d . . . . .
H13 H 0.477587 0.587277 0.147188 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3913(3) 0.3705(3) 0.08183(13) 0.0826(6) Uani 1 1 d . . . . .
H14A H 0.493347 0.385667 0.073017 0.124 Uiso 1 1 calc R U . . .
H14B H 0.332554 0.386263 0.036328 0.124 Uiso 1 1 calc R U . . .
H14C H 0.331218 0.267857 0.088640 0.124 Uiso 1 1 calc R U . . .
C15 C 0.2637(2) 0.4744(2) 0.17508(14) 0.0737(6) Uani 1 1 d . . . . .
H15A H 0.190180 0.369308 0.172890 0.111 Uiso 1 1 calc R U . . .
H15B H 0.216244 0.512198 0.135827 0.111 Uiso 1 1 calc R U . . .
H15C H 0.287110 0.534981 0.227797 0.111 Uiso 1 1 calc R U . . .
C16 C 0.9165(2) 0.5917(2) 0.34681(12) 0.0626(5) Uani 1 1 d . . . . .
H16 H 0.966639 0.686204 0.327291 0.075 Uiso 1 1 calc R U . . .
C17 C 0.9916(2) 0.4931(3) 0.31974(16) 0.0856(7) Uani 1 1 d . . . . .
H17A H 0.956549 0.405129 0.343502 0.128 Uiso 1 1 calc R U . . .
H17B H 1.106538 0.552047 0.336459 0.128 Uiso 1 1 calc R U . . .
H17C H 0.958979 0.459961 0.262158 0.128 Uiso 1 1 calc R U . . .
C18 C 0.9503(3) 0.6399(3) 0.43741(14) 0.0913(8) Uani 1 1 d . . . . .
H18A H 0.903994 0.705297 0.450512 0.137 Uiso 1 1 calc R U . . .
H18B H 1.064308 0.694382 0.459774 0.137 Uiso 1 1 calc R U . . .
H18C H 0.903926 0.550422 0.459359 0.137 Uiso 1 1 calc R U . . .
C19 C 0.61467(17) 0.85541(15) 0.27958(9) 0.0422(4) Uani 1 1 d . . . . .
C20 C 0.52748(19) 0.87806(17) 0.21299(10) 0.0490(4) Uani 1 1 d . . . . .
C21 C 0.3824(2) 0.8757(2) 0.21689(12) 0.0599(5) Uani 1 1 d . . . . .
H21 H 0.322951 0.887205 0.172358 0.072 Uiso 1 1 calc R U . . .
C22 C 0.3243(2) 0.8567(2) 0.28493(13) 0.0632(5) Uani 1 1 d . . . . .
H22 H 0.228242 0.858078 0.286908 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4098(2) 0.83581(18) 0.34947(12) 0.0580(5) Uani 1 1 d . . . . .
H23 H 0.371352 0.824420 0.395711 0.070 Uiso 1 1 calc R U . . .
C24 C 0.55290(19) 0.83105(16) 0.34809(10) 0.0466(4) Uani 1 1 d . . . . .
C25 C 0.5927(2) 0.9103(2) 0.13942(11) 0.0596(5) Uani 1 1 d . . . . .
H25 H 0.662480 0.862601 0.136030 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4630(3) 0.8440(3) 0.06064(12) 0.0849(7) Uani 1 1 d . . . . .
H26A H 0.401806 0.898834 0.058876 0.127 Uiso 1 1 calc R U . . .
H26B H 0.393075 0.737516 0.057428 0.127 Uiso 1 1 calc R U . . .
H26C H 0.512701 0.853986 0.016088 0.127 Uiso 1 1 calc R U . . .
C27 C 0.6959(3) 1.0817(3) 0.14982(15) 0.0894(7) Uani 1 1 d . . . . .
H27A H 0.630153 1.131629 0.151717 0.134 Uiso 1 1 calc R U . . .
H27B H 0.745074 1.101256 0.105298 0.134 Uiso 1 1 calc R U . . .
H27C H 0.777989 1.120865 0.199038 0.134 Uiso 1 1 calc R U . . .
C28 C 0.6323(2) 0.7941(2) 0.41949(10) 0.0575(4) Uani 1 1 d . . . . .
H28 H 0.724134 0.785108 0.406144 0.069 Uiso 1 1 calc R U . . .
C29 C 0.6971(3) 0.9214(3) 0.49498(13) 0.0928(7) Uani 1 1 d . . . . .
H29A H 0.772899 1.015866 0.484684 0.139 Uiso 1 1 calc R U . . .
H29B H 0.749263 0.895034 0.538334 0.139 Uiso 1 1 calc R U . . .
H29C H 0.609786 0.933581 0.509426 0.139 Uiso 1 1 calc R U . . .
C30 C 0.5204(3) 0.6416(2) 0.43659(13) 0.0807(6) Uani 1 1 d . . . . .
H30A H 0.433262 0.649366 0.454022 0.121 Uiso 1 1 calc R U . . .
H30B H 0.578788 0.616765 0.478048 0.121 Uiso 1 1 calc R U . . .
H30C H 0.478442 0.562584 0.388502 0.121 Uiso 1 1 calc R U . . .
C31 C 0.9093(2) 0.97007(19) 0.33297(11) 0.0592(5) Uani 1 1 d . . . . .
H31A H 0.926653 0.930269 0.379456 0.089 Uiso 1 1 calc R U . . .
H31B H 0.899419 1.060770 0.348869 0.089 Uiso 1 1 calc R U . . .
H31C H 0.998565 0.995018 0.308609 0.089 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 C8 1.352(2) . ?
N1 C10 1.386(2) . ?
N1 C13 1.483(2) . ?
N2 C8 1.3598(19) . ?
N2 C9 1.386(2) . ?
N2 C16 1.478(2) . ?
N3 C19 1.4312(19) . ?
N3 C1 1.4381(19) . ?
N3 C31 1.448(2) . ?
C1 C2 1.414(2) . ?
C1 C8 1.450(2) . ?
C2 C7 1.418(2) . ?
C2 C3 1.423(2) . ?
C3 C4 1.367(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.378(3) . ?
C6 C7 1.383(3) . ?
C9 C10 1.340(2) . ?
C9 C11 1.500(2) . ?
C10 C12 1.493(2) . ?
C13 C15 1.514(3) . ?
C13 C14 1.525(3) . ?
C16 C18 1.515(3) . ?
C16 C17 1.521(3) . ?
C19 C24 1.405(2) . ?
C19 C20 1.409(2) . ?
C20 C21 1.389(2) . ?
C20 C25 1.511(2) . ?
C21 C22 1.377(3) . ?
C22 C23 1.366(3) . ?
C23 C24 1.393(2) . ?
C24 C28 1.512(2) . ?
C25 C27 1.516(3) . ?
C25 C26 1.527(3) . ?
C28 C30 1.521(3) . ?
C28 C29 1.525(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
C8 N1 C10 109.95(13) . . ?
C8 N1 C13 122.06(13) . . ?
C10 N1 C13 127.30(13) . . ?
C8 N2 C9 110.15(13) . . ?
C8 N2 C16 122.18(13) . . ?
C9 N2 C16 127.43(13) . . ?
C19 N3 C1 119.67(12) . . ?
C19 N3 C31 118.87(13) . . ?
C1 N3 C31 119.36(13) . . ?
C2 C1 N3 122.54(13) . . ?
C2 C1 C8 119.41(13) . . ?
N3 C1 C8 117.85(13) . . ?
C1 C2 C7 123.63(15) . . ?
C1 C2 C3 121.95(15) . . ?
C7 C2 C3 114.42(15) . . ?
C4 C3 C2 122.72(18) . . ?
C3 C4 C5 121.4(2) . . ?
C6 C5 C4 117.81(18) . . ?
C5 C6 C7 121.89(19) . . ?
C6 C7 C2 121.68(18) . . ?
N1 C8 N2 105.52(12) . . ?
N1 C8 C1 126.48(14) . . ?
N2 C8 C1 127.99(13) . . ?
C10 C9 N2 106.81(14) . . ?
C10 C9 C11 127.68(15) . . ?
N2 C9 C11 125.50(15) . . ?
C9 C10 N1 107.56(14) . . ?
C9 C10 C12 127.50(17) . . ?
N1 C10 C12 124.83(16) . . ?
N1 C13 C15 112.99(16) . . ?
N1 C13 C14 110.10(14) . . ?
C15 C13 C14 113.75(16) . . ?
N2 C16 C18 112.04(17) . . ?
N2 C16 C17 111.20(16) . . ?
C18 C16 C17 113.57(17) . . ?
C24 C19 C20 119.31(14) . . ?
C24 C19 N3 121.35(14) . . ?
C20 C19 N3 119.34(14) . . ?
C21 C20 C19 118.98(16) . . ?
C21 C20 C25 120.06(15) . . ?
C19 C20 C25 120.92(14) . . ?
C22 C21 C20 121.75(17) . . ?
C23 C22 C21 118.98(16) . . ?
C22 C23 C24 121.96(17) . . ?
C23 C24 C19 118.94(16) . . ?
C23 C24 C28 118.38(15) . . ?
C19 C24 C28 122.64(14) . . ?
C20 C25 C27 109.66(16) . . ?
C20 C25 C26 113.84(16) . . ?
C27 C25 C26 110.72(17) . . ?
C24 C28 C30 112.11(16) . . ?
C24 C28 C29 112.09(16) . . ?
C30 C28 C29 110.02(17) . . ?

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
C19 N3 C1 C2 126.74(16) . . . . ?
C31 N3 C1 C2 -69.9(2) . . . . ?
C19 N3 C1 C8 -58.48(18) . . . . ?
C31 N3 C1 C8 104.85(16) . . . . ?
N3 C1 C2 C7 -3.2(2) . . . . ?
C8 C1 C2 C7 -177.85(14) . . . . ?
N3 C1 C2 C3 176.11(14) . . . . ?
C8 C1 C2 C3 1.4(2) . . . . ?
C1 C2 C3 C4 178.89(16) . . . . ?
C7 C2 C3 C4 -1.8(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C2 -1.4(3) . . . . ?
C1 C2 C7 C6 -178.29(16) . . . . ?
C3 C2 C7 C6 2.4(2) . . . . ?
C10 N1 C8 N2 1.01(17) . . . . ?
C13 N1 C8 N2 -170.14(13) . . . . ?
C10 N1 C8 C1 179.72(15) . . . . ?
C13 N1 C8 C1 8.6(2) . . . . ?
C9 N2 C8 N1 -0.72(17) . . . . ?
C16 N2 C8 N1 174.03(15) . . . . ?
C9 N2 C8 C1 -179.40(15) . . . . ?
C16 N2 C8 C1 -4.7(2) . . . . ?
C2 C1 C8 N1 -95.15(19) . . . . ?
N3 C1 C8 N1 89.91(19) . . . . ?
C2 C1 C8 N2 83.3(2) . . . . ?
N3 C1 C8 N2 -91.67(18) . . . . ?
C8 N2 C9 C10 0.15(18) . . . . ?
C16 N2 C9 C10 -174.25(16) . . . . ?
C8 N2 C9 C11 -179.44(16) . . . . ?
C16 N2 C9 C11 6.2(3) . . . . ?
N2 C9 C10 N1 0.47(18) . . . . ?
C11 C9 C10 N1 -179.95(17) . . . . ?
N2 C9 C10 C12 -175.85(18) . . . . ?
C11 C9 C10 C12 3.7(3) . . . . ?
C8 N1 C10 C9 -0.94(18) . . . . ?
C13 N1 C10 C9 169.62(15) . . . . ?
C8 N1 C10 C12 175.50(18) . . . . ?
C13 N1 C10 C12 -13.9(3) . . . . ?
C8 N1 C13 C15 -127.85(16) . . . . ?
C10 N1 C13 C15 62.6(2) . . . . ?
C8 N1 C13 C14 103.75(18) . . . . ?
C10 N1 C13 C14 -65.8(2) . . . . ?
C8 N2 C16 C18 117.70(17) . . . . ?
C9 N2 C16 C18 -68.5(2) . . . . ?
C8 N2 C16 C17 -114.01(18) . . . . ?
C9 N2 C16 C17 59.8(2) . . . . ?
C1 N3 C19 C24 101.55(17) . . . . ?
C31 N3 C19 C24 -61.85(19) . . . . ?
C1 N3 C19 C20 -77.62(17) . . . . ?
C31 N3 C19 C20 118.97(16) . . . . ?
C24 C19 C20 C21 0.0(2) . . . . ?
N3 C19 C20 C21 179.19(14) . . . . ?
C24 C19 C20 C25 177.76(14) . . . . ?
N3 C19 C20 C25 -3.1(2) . . . . ?
C19 C20 C21 C22 2.1(2) . . . . ?
C25 C20 C21 C22 -175.67(16) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 C19 2.9(2) . . . . ?
C22 C23 C24 C28 -174.89(15) . . . . ?
C20 C19 C24 C23 -2.4(2) . . . . ?
N3 C19 C24 C23 178.40(13) . . . . ?
C20 C19 C24 C28 175.30(14) . . . . ?
N3 C19 C24 C28 -3.9(2) . . . . ?
C21 C20 C25 C27 89.0(2) . . . . ?
C19 C20 C25 C27 -88.7(2) . . . . ?
C21 C20 C25 C26 -35.6(2) . . . . ?
C19 C20 C25 C26 146.66(16) . . . . ?
C23 C24 C28 C30 56.4(2) . . . . ?
C19 C24 C28 C30 -121.34(17) . . . . ?
C23 C24 C28 C29 -67.9(2) . . . . ?
C19 C24 C28 C29 114.35(19) . . . . ?

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031



####################################################################### 
# 
# 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_NC61_1
_database_code_depnum_ccdc_archive 'CCDC 2249365'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2023-08-30 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         'C31 H45 N3, C F3 O3 S'
_chemical_formula_sum            'C32 H45 F3 N3 O3 S'
_chemical_formula_weight         608.77

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/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                   10.953(2)
_cell_length_b                   16.805(3)
_cell_length_c                   18.971(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.36(3)
_cell_angle_gamma                90
_cell_volume                     3350.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1218
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      19.26

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  0.8618
_exptl_crystal_size_rad          0.1600
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32861
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_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             5898
_reflns_number_gt                4293
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'

_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)+(0.0770P)²+1.5701P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0108(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5898
_refine_ls_number_parameters     622
_refine_ls_number_restraints     1245
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.175
_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 0.30405(17) 0.54382(11) 0.16274(10) 0.0542(5) Uani 1 1 d . . . . .
N2 N 0.35562(17) 0.47798(11) 0.26548(10) 0.0533(5) Uani 1 1 d . . . . .
N3 N 0.59374(17) 0.59388(10) 0.26016(10) 0.0511(5) Uani 1 1 d . . . . .
C1 C 0.5391(2) 0.52608(12) 0.22311(11) 0.0458(5) Uani 1 1 d . . . . .
C2 C 0.4029(2) 0.51641(12) 0.21696(12) 0.0474(5) Uani 1 1 d . . . . .
C3 C 0.2236(2) 0.48202(16) 0.24186(15) 0.0661(7) Uani 1 1 d . . . . .
C4 C 0.1916(2) 0.52260(16) 0.17792(15) 0.0657(7) Uani 1 1 d . . . . .
C5 C 0.4369(3) 0.43508(15) 0.33007(13) 0.0645(7) Uani 1 1 d D U . . .
H5 H 0.524982 0.443639 0.329320 0.077 Uiso 0.48(7) 1 calc R U P A 1
H5' H 0.524454 0.440094 0.327177 0.077 Uiso 0.52(7) 1 calc R U P A 2
C6 C 0.419(4) 0.3458(7) 0.333(2) 0.098(6) Uani 0.48(7) 1 d D U P A 1
H6A H 0.343463 0.334505 0.346763 0.148 Uiso 0.48(7) 1 calc R U P A 1
H6B H 0.491370 0.322877 0.367915 0.148 Uiso 0.48(7) 1 calc R U P A 1
H6C H 0.411824 0.323534 0.285080 0.148 Uiso 0.48(7) 1 calc R U P A 1
C7 C 0.422(3) 0.479(2) 0.3982(12) 0.094(5) Uani 0.48(7) 1 d D U P A 1
H7A H 0.335213 0.475127 0.399580 0.141 Uiso 0.48(7) 1 calc R U P A 1
H7B H 0.444929 0.533590 0.396161 0.141 Uiso 0.48(7) 1 calc R U P A 1
H7C H 0.476595 0.454617 0.441640 0.141 Uiso 0.48(7) 1 calc R U P A 1
C6' C 0.402(3) 0.3472(6) 0.3179(18) 0.085(4) Uani 0.52(7) 1 d D U P A 2
H6D H 0.314646 0.339846 0.316627 0.127 Uiso 0.52(7) 1 calc R U P A 2
H6E H 0.455412 0.316412 0.357298 0.127 Uiso 0.52(7) 1 calc R U P A 2
H6F H 0.414560 0.330162 0.272120 0.127 Uiso 0.52(7) 1 calc R U P A 2
C7' C 0.437(3) 0.4656(18) 0.4052(10) 0.092(5) Uani 0.52(7) 1 d D U P A 2
H7D H 0.449824 0.522165 0.407094 0.137 Uiso 0.52(7) 1 calc R U P A 2
H7E H 0.504742 0.440539 0.441995 0.137 Uiso 0.52(7) 1 calc R U P A 2
H7F H 0.357179 0.453425 0.414084 0.137 Uiso 0.52(7) 1 calc R U P A 2
C8 C 0.3208(3) 0.58617(16) 0.09727(14) 0.0698(7) Uani 1 1 d D U . . .
H8 H 0.411641 0.584445 0.100604 0.084 Uiso 0.68(6) 1 calc R U P B 1
H8' H 0.413052 0.592910 0.107989 0.084 Uiso 0.32(6) 1 calc R U P B 2
C9 C 0.2507(19) 0.5432(10) 0.0268(7) 0.088(3) Uani 0.68(6) 1 d D U P B 1
H9A H 0.161790 0.555942 0.014445 0.132 Uiso 0.68(6) 1 calc R U P B 1
H9B H 0.261737 0.486787 0.033832 0.132 Uiso 0.68(6) 1 calc R U P B 1
H9C H 0.284581 0.559730 -0.012384 0.132 Uiso 0.68(6) 1 calc R U P B 1
C10 C 0.281(3) 0.6730(7) 0.0892(15) 0.099(4) Uani 0.68(6) 1 d D U P B 1
H10A H 0.189682 0.676454 0.076412 0.148 Uiso 0.68(6) 1 calc R U P B 1
H10B H 0.310513 0.697159 0.051213 0.148 Uiso 0.68(6) 1 calc R U P B 1
H10C H 0.316881 0.700243 0.134762 0.148 Uiso 0.68(6) 1 calc R U P B 1
C9' C 0.285(5) 0.533(2) 0.0290(17) 0.106(8) Uani 0.32(6) 1 d D U P B 2
H9D H 0.337486 0.486191 0.037834 0.159 Uiso 0.32(6) 1 calc R U P B 2
H9E H 0.298598 0.561654 -0.012027 0.159 Uiso 0.32(6) 1 calc R U P B 2
H9F H 0.197373 0.517980 0.018278 0.159 Uiso 0.32(6) 1 calc R U P B 2
C10' C 0.271(6) 0.6702(15) 0.105(3) 0.094(7) Uani 0.32(6) 1 d D U P B 2
H10D H 0.294266 0.705370 0.071139 0.141 Uiso 0.32(6) 1 calc R U P B 2
H10E H 0.308631 0.689006 0.154437 0.141 Uiso 0.32(6) 1 calc R U P B 2
H10F H 0.180498 0.668916 0.095223 0.141 Uiso 0.32(6) 1 calc R U P B 2
C11 C 0.1356(3) 0.4452(2) 0.2809(2) 0.1050(12) Uani 1 1 d . . . . .
H11A H 0.053416 0.469788 0.264346 0.158 Uiso 1 1 calc R U . . .
H11B H 0.169578 0.452978 0.332888 0.158 Uiso 1 1 calc R U . . .
H11C H 0.127800 0.389220 0.270392 0.158 Uiso 1 1 calc R U . . .
C12 C 0.0608(3) 0.5395(2) 0.1289(2) 0.1017(11) Uani 1 1 d . . . . .
H12A H 0.039772 0.501279 0.089713 0.152 Uiso 1 1 calc R U . . .
H12B H 0.058669 0.592034 0.108774 0.152 Uiso 1 1 calc R U . . .
H12C H 0.000332 0.535921 0.156848 0.152 Uiso 1 1 calc R U . . .
C13 C 0.60022(19) 0.46254(12) 0.19506(11) 0.0447(5) Uani 1 1 d . . . . .
C14 C 0.7321(2) 0.45407(14) 0.20390(14) 0.0593(6) Uani 1 1 d . . . . .
H14 H 0.787810 0.492544 0.229950 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7798(2) 0.39015(15) 0.17481(15) 0.0670(7) Uani 1 1 d . . . . .
H15 H 0.867046 0.386721 0.181390 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7026(3) 0.33166(14) 0.13659(14) 0.0648(7) Uani 1 1 d . . . . .
H16 H 0.736263 0.288720 0.117420 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5734(3) 0.33773(14) 0.12705(14) 0.0641(7) Uani 1 1 d . . . . .
H17 H 0.519440 0.298304 0.101292 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5236(2) 0.40112(13) 0.15503(13) 0.0565(6) Uani 1 1 d . . . . .
H18 H 0.435978 0.403715 0.147322 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5198(3) 0.65294(15) 0.28641(15) 0.0684(7) Uani 1 1 d . . . . .
H19A H 0.504393 0.698013 0.254006 0.103 Uiso 1 1 calc R U . . .
H19B H 0.566103 0.669674 0.334959 0.103 Uiso 1 1 calc R U . . .
H19C H 0.440023 0.630122 0.287582 0.103 Uiso 1 1 calc R U . . .
C20 C 0.7244(2) 0.61644(13) 0.26951(13) 0.0544(6) Uani 1 1 d . . . . .
C21 C 0.7563(3) 0.65627(14) 0.21244(15) 0.0652(7) Uani 1 1 d . . . . .
C22 C 0.8831(3) 0.67424(19) 0.2224(2) 0.0899(10) Uani 1 1 d . . . . .
H22 H 0.907833 0.698914 0.184679 0.108 Uiso 1 1 calc R U . . .
C23 C 0.9729(3) 0.6563(2) 0.2867(3) 0.1011(12) Uani 1 1 d . . . . .
H23 H 1.057761 0.668821 0.291995 0.121 Uiso 1 1 calc R U . . .
C24 C 0.9398(3) 0.62033(19) 0.3431(2) 0.0875(9) Uani 1 1 d . . . . .
H24 H 1.002293 0.609140 0.386553 0.105 Uiso 1 1 calc R U . . .
C25 C 0.8135(2) 0.60009(14) 0.33670(15) 0.0656(7) Uani 1 1 d . . . . .
C26 C 0.6582(3) 0.67924(17) 0.14209(16) 0.0786(8) Uani 1 1 d D U . . .
H26 H 0.574352 0.669642 0.149335 0.094 Uiso 0.84(4) 1 calc R U P C 1
H26' H 0.577962 0.653273 0.141732 0.094 Uiso 0.16(4) 1 calc R U P C 2
C27 C 0.6663(16) 0.6292(7) 0.0765(5) 0.103(2) Uani 0.84(4) 1 d D U P C 1
H27A H 0.600106 0.644994 0.033756 0.154 Uiso 0.84(4) 1 calc R U P C 1
H27B H 0.656155 0.574009 0.086576 0.154 Uiso 0.84(4) 1 calc R U P C 1
H27C H 0.747629 0.637137 0.067787 0.154 Uiso 0.84(4) 1 calc R U P C 1
C28 C 0.6655(17) 0.7681(4) 0.1252(8) 0.122(3) Uani 0.84(4) 1 d D U P C 1
H28A H 0.657319 0.798930 0.166228 0.182 Uiso 0.84(4) 1 calc R U P C 1
H28B H 0.597919 0.781591 0.082343 0.182 Uiso 0.84(4) 1 calc R U P C 1
H28C H 0.745938 0.779444 0.116449 0.182 Uiso 0.84(4) 1 calc R U P C 1
C27' C 0.708(7) 0.640(4) 0.082(3) 0.101(9) Uani 0.16(4) 1 d D U P C 2
H27D H 0.718465 0.583563 0.091623 0.152 Uiso 0.16(4) 1 calc R U P C 2
H27E H 0.788614 0.662622 0.082698 0.152 Uiso 0.16(4) 1 calc R U P C 2
H27F H 0.648314 0.648103 0.034946 0.152 Uiso 0.16(4) 1 calc R U P C 2
C28' C 0.635(7) 0.7700(11) 0.137(4) 0.097(9) Uani 0.16(4) 1 d D U P C 2
H28D H 0.714320 0.797388 0.155388 0.145 Uiso 0.16(4) 1 calc R U P C 2
H28E H 0.578851 0.784241 0.165926 0.145 Uiso 0.16(4) 1 calc R U P C 2
H28F H 0.596605 0.784641 0.086767 0.145 Uiso 0.16(4) 1 calc R U P C 2
C29 C 0.7773(3) 0.56056(17) 0.39969(16) 0.0827(9) Uani 1 1 d D U . . .
H29 H 0.686396 0.547443 0.384659 0.099 Uiso 0.40(6) 1 calc R U P D 1
H29' H 0.684029 0.560805 0.385643 0.099 Uiso 0.60(6) 1 calc R U P D 2
C30 C 0.858(4) 0.4827(14) 0.4123(18) 0.109(6) Uani 0.40(6) 1 d D U P D 1
H30A H 0.946408 0.495850 0.424181 0.163 Uiso 0.40(6) 1 calc R U P D 1
H30B H 0.834581 0.450992 0.368427 0.163 Uiso 0.40(6) 1 calc R U P D 1
H30C H 0.841500 0.453161 0.452075 0.163 Uiso 0.40(6) 1 calc R U P D 1
C31 C 0.812(4) 0.603(2) 0.4747(14) 0.097(6) Uani 0.40(6) 1 d D U P D 1
H31A H 0.902723 0.602217 0.495443 0.146 Uiso 0.40(6) 1 calc R U P D 1
H31B H 0.772596 0.575545 0.507045 0.146 Uiso 0.40(6) 1 calc R U P D 1
H31C H 0.782477 0.656757 0.468367 0.146 Uiso 0.40(6) 1 calc R U P D 1
C30' C 0.816(3) 0.4730(7) 0.4145(15) 0.122(5) Uani 0.60(6) 1 d D U P D 2
H30D H 0.779532 0.442109 0.371104 0.182 Uiso 0.60(6) 1 calc R U P D 2
H30E H 0.786171 0.453358 0.454132 0.182 Uiso 0.60(6) 1 calc R U P D 2
H30F H 0.907228 0.468703 0.427491 0.182 Uiso 0.60(6) 1 calc R U P D 2
C31' C 0.819(3) 0.6155(15) 0.4668(9) 0.112(5) Uani 0.60(6) 1 d D U P D 2
H31D H 0.810744 0.588046 0.509542 0.167 Uiso 0.60(6) 1 calc R U P D 2
H31E H 0.766551 0.662250 0.458674 0.167 Uiso 0.60(6) 1 calc R U P D 2
H31F H 0.906332 0.630736 0.474152 0.167 Uiso 0.60(6) 1 calc R U P D 2
S1 S 0.4539(3) 0.7743(3) 0.4489(2) 0.1239(15) Uani 0.427(4) 1 d D U P E 1
O1 O 0.4637(11) 0.8110(6) 0.3737(6) 0.138(3) Uani 0.427(4) 1 d D U P E 1
O2 O 0.5345(8) 0.7079(6) 0.4626(5) 0.155(4) Uani 0.427(4) 1 d D U P E 1
O3 O 0.4434(8) 0.8286(7) 0.4995(6) 0.150(3) Uani 0.427(4) 1 d D U P E 1
C32 C 0.3098(8) 0.7271(6) 0.4165(6) 0.101(2) Uani 0.427(4) 1 d D U P E 1
F1 F 0.2937(5) 0.6775(5) 0.3640(5) 0.140(3) Uani 0.427(4) 1 d D U P E 1
F2 F 0.2192(8) 0.7865(7) 0.4018(6) 0.195(3) Uani 0.427(4) 1 d D U P E 1
F3 F 0.3017(11) 0.6897(6) 0.4809(5) 0.180(3) Uani 0.427(4) 1 d D U P E 1
S1' S 0.3732(4) 0.8028(2) 0.3981(3) 0.1169(13) Uani 0.391(4) 1 d D U P F 2
O1' O 0.5194(7) 0.7973(8) 0.4143(6) 0.141(3) Uani 0.391(4) 1 d D U P F 2
O2' O 0.3061(8) 0.7529(7) 0.3336(4) 0.135(3) Uani 0.391(4) 1 d D U P F 2
O3' O 0.3138(12) 0.8645(6) 0.4148(7) 0.160(4) Uani 0.391(4) 1 d D U P F 2
C32' C 0.3480(13) 0.7251(8) 0.4532(8) 0.120(3) Uani 0.391(4) 1 d D U P F 2
F1' F 0.4076(12) 0.6609(5) 0.4475(6) 0.178(3) Uani 0.391(4) 1 d D U P F 2
F2' F 0.4130(10) 0.7515(8) 0.5273(4) 0.168(3) Uani 0.391(4) 1 d D U P F 2
F3' F 0.2234(7) 0.7214(6) 0.4454(5) 0.135(3) Uani 0.391(4) 1 d D U P F 2
S1" S 0.4155(10) 0.7296(5) 0.4626(4) 0.110(3) Uani 0.181(4) 1 d D U P G 3
O2" O 0.3039(18) 0.6747(10) 0.4165(12) 0.116(5) Uani 0.181(4) 1 d D U P G 3
O1" O 0.5031(16) 0.6759(8) 0.4594(9) 0.085(4) Uani 0.181(4) 1 d D U P G 3
O3" O 0.4571(17) 0.7796(9) 0.5267(8) 0.081(4) Uani 0.181(4) 1 d D U P G 3
C32" C 0.3831(19) 0.8118(10) 0.4087(10) 0.091(4) Uani 0.181(4) 1 d D U P G 3
F1" F 0.2660(12) 0.8412(8) 0.3866(9) 0.106(4) Uani 0.181(4) 1 d D U P G 3
F2" F 0.382(2) 0.7952(10) 0.3354(8) 0.122(4) Uani 0.181(4) 1 d D U P G 3
F3" F 0.4559(18) 0.8658(8) 0.4512(10) 0.155(6) Uani 0.181(4) 1 d D U P G 3


_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 1.347(3) . ?
N1 C4 1.388(3) . ?
N1 C8 1.487(3) . ?
N2 C2 1.342(3) . ?
N2 C3 1.390(3) . ?
N2 C5 1.483(3) . ?
N3 C1 1.383(3) . ?
N3 C20 1.443(3) . ?
N3 C19 1.455(3) . ?
C1 C13 1.439(3) . ?
C1 C2 1.472(3) . ?
C3 C4 1.349(4) . ?
C3 C11 1.504(4) . ?
C4 C12 1.498(4) . ?
C5 C7' 1.513(10) . ?
C5 C6 1.515(12) . ?
C5 C6' 1.526(10) . ?
C5 C7 1.534(11) . ?
C8 C10 1.519(9) . ?
C8 C9 1.523(8) . ?
C8 C9' 1.531(14) . ?
C8 C10' 1.535(14) . ?
C13 C18 1.410(3) . ?
C13 C14 1.413(3) . ?
C14 C15 1.376(3) . ?
C15 C16 1.365(4) . ?
C16 C17 1.378(4) . ?
C17 C18 1.370(3) . ?
C20 C25 1.397(4) . ?
C20 C21 1.398(3) . ?
C21 C22 1.382(4) . ?
C21 C26 1.509(4) . ?
C22 C23 1.368(5) . ?
C23 C24 1.366(5) . ?
C24 C25 1.396(4) . ?
C25 C29 1.515(4) . ?
C26 C27 1.525(6) . ?
C26 C28 1.534(6) . ?
C26 C27' 1.544(15) . ?
C26 C28' 1.545(15) . ?
C29 C31' 1.535(10) . ?
C29 C30' 1.536(10) . ?
C29 C31 1.538(13) . ?
C29 C30 1.558(13) . ?
S1 O3 1.353(7) . ?
S1 O2 1.401(8) . ?
S1 O1 1.585(9) . ?
S1 C32 1.718(9) . ?
C32 F1 1.271(9) . ?
C32 F2 1.380(12) . ?
C32 F3 1.400(12) . ?
S1' O3' 1.310(8) . ?
S1' O2' 1.494(9) . ?
S1' O1' 1.547(8) . ?
S1' C32' 1.743(12) . ?
C32' F1' 1.282(13) . ?
C32' F3' 1.332(13) . ?
C32' F2' 1.454(15) . ?
S1" O1" 1.331(13) . ?
S1" O3" 1.443(12) . ?
S1" O2" 1.583(14) . ?
S1" C32" 1.695(15) . ?
C32" F3" 1.323(17) . ?
C32" F1" 1.327(18) . ?
C32" F2" 1.416(18) . ?

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 C4 108.9(2) . . ?
C2 N1 C8 122.67(19) . . ?
C4 N1 C8 128.4(2) . . ?
C2 N2 C3 108.84(19) . . ?
C2 N2 C5 122.89(19) . . ?
C3 N2 C5 128.2(2) . . ?
C1 N3 C20 123.45(17) . . ?
C1 N3 C19 122.21(19) . . ?
C20 N3 C19 114.04(18) . . ?
N3 C1 C13 128.27(19) . . ?
N3 C1 C2 114.51(17) . . ?
C13 C1 C2 117.07(18) . . ?
N2 C2 N1 107.79(18) . . ?
N2 C2 C1 125.24(19) . . ?
N1 C2 C1 126.97(19) . . ?
C4 C3 N2 107.3(2) . . ?
C4 C3 C11 127.6(3) . . ?
N2 C3 C11 125.0(3) . . ?
C3 C4 N1 107.2(2) . . ?
C3 C4 C12 127.9(3) . . ?
N1 C4 C12 124.8(3) . . ?
N2 C5 C7' 117.1(12) . . ?
N2 C5 C6 117.2(15) . . ?
N2 C5 C6' 106.2(12) . . ?
C7' C5 C6' 113.9(15) . . ?
N2 C5 C7 106.4(14) . . ?
C6 C5 C7 113.6(17) . . ?
N1 C8 C10 116.4(11) . . ?
N1 C8 C9 110.9(8) . . ?
C10 C8 C9 107.9(15) . . ?
N1 C8 C9' 111.5(19) . . ?
N1 C8 C10' 103.2(19) . . ?
C9' C8 C10' 127(3) . . ?
C18 C13 C14 115.06(19) . . ?
C18 C13 C1 118.30(19) . . ?
C14 C13 C1 126.64(19) . . ?
C15 C14 C13 121.5(2) . . ?
C16 C15 C14 121.8(2) . . ?
C15 C16 C17 118.4(2) . . ?
C18 C17 C16 120.9(2) . . ?
C17 C18 C13 122.4(2) . . ?
C25 C20 C21 122.6(2) . . ?
C25 C20 N3 118.3(2) . . ?
C21 C20 N3 119.1(2) . . ?
C22 C21 C20 117.4(3) . . ?
C22 C21 C26 120.1(3) . . ?
C20 C21 C26 122.5(2) . . ?
C23 C22 C21 121.1(3) . . ?
C24 C23 C22 120.9(3) . . ?
C23 C24 C25 121.0(3) . . ?
C24 C25 C20 116.9(3) . . ?
C24 C25 C29 120.8(3) . . ?
C20 C25 C29 122.3(2) . . ?
C21 C26 C27 113.0(6) . . ?
C21 C26 C28 111.6(6) . . ?
C27 C26 C28 110.3(7) . . ?
C21 C26 C27' 103(3) . . ?
C21 C26 C28' 112(3) . . ?
C27' C26 C28' 118(3) . . ?
C25 C29 C31' 107.9(11) . . ?
C25 C29 C30' 116.3(12) . . ?
C31' C29 C30' 115.0(14) . . ?
C25 C29 C31 118.4(17) . . ?
C25 C29 C30 103.1(15) . . ?
C31 C29 C30 105(2) . . ?
O3 S1 O2 125.6(7) . . ?
O3 S1 O1 114.6(7) . . ?
O2 S1 O1 106.1(6) . . ?
O3 S1 C32 108.2(5) . . ?
O2 S1 C32 99.5(6) . . ?
O1 S1 C32 98.3(6) . . ?
F1 C32 F2 112.6(9) . . ?
F1 C32 F3 111.1(10) . . ?
F2 C32 F3 106.4(8) . . ?
F1 C32 S1 119.6(6) . . ?
F2 C32 S1 105.9(8) . . ?
F3 C32 S1 99.9(8) . . ?
O3' S1' O2' 118.6(7) . . ?
O3' S1' O1' 123.8(7) . . ?
O2' S1' O1' 111.9(5) . . ?
O3' S1' C32' 105.9(7) . . ?
O2' S1' C32' 86.9(7) . . ?
O1' S1' C32' 99.6(6) . . ?
F1' C32' F3' 118.8(12) . . ?
F1' C32' F2' 102.5(11) . . ?
F3' C32' F2' 109.3(10) . . ?
F1' C32' S1' 114.1(9) . . ?
F3' C32' S1' 107.4(10) . . ?
F2' C32' S1' 103.5(9) . . ?
O1" S1" O3" 111.9(11) . . ?
O1" S1" O2" 92.0(11) . . ?
O3" S1" O2" 144.7(15) . . ?
O1" S1" C32" 123.8(12) . . ?
O3" S1" C32" 89.8(10) . . ?
O2" S1" C32" 98.3(9) . . ?
F3" C32" F1" 107.5(15) . . ?
F3" C32" F2" 125(2) . . ?
F1" C32" F2" 91.4(14) . . ?
F3" C32" S1" 101.8(12) . . ?
F1" C32" S1" 120.9(16) . . ?
F2" C32" S1" 112.0(12) . . ?

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
C20 N3 C1 C13 7.5(3) . . . . ?
C19 N3 C1 C13 -179.1(2) . . . . ?
C20 N3 C1 C2 -177.2(2) . . . . ?
C19 N3 C1 C2 -3.8(3) . . . . ?
C3 N2 C2 N1 -0.7(2) . . . . ?
C5 N2 C2 N1 175.70(19) . . . . ?
C3 N2 C2 C1 179.3(2) . . . . ?
C5 N2 C2 C1 -4.3(3) . . . . ?
C4 N1 C2 N2 0.5(2) . . . . ?
C8 N1 C2 N2 -176.9(2) . . . . ?
C4 N1 C2 C1 -179.5(2) . . . . ?
C8 N1 C2 C1 3.1(3) . . . . ?
N3 C1 C2 N2 -90.3(3) . . . . ?
C13 C1 C2 N2 85.5(3) . . . . ?
N3 C1 C2 N1 89.7(3) . . . . ?
C13 C1 C2 N1 -94.5(3) . . . . ?
C2 N2 C3 C4 0.7(3) . . . . ?
C5 N2 C3 C4 -175.5(2) . . . . ?
C2 N2 C3 C11 179.2(3) . . . . ?
C5 N2 C3 C11 3.0(4) . . . . ?
N2 C3 C4 N1 -0.4(3) . . . . ?
C11 C3 C4 N1 -178.8(3) . . . . ?
N2 C3 C4 C12 176.8(3) . . . . ?
C11 C3 C4 C12 -1.6(5) . . . . ?
C2 N1 C4 C3 0.0(3) . . . . ?
C8 N1 C4 C3 177.2(2) . . . . ?
C2 N1 C4 C12 -177.4(3) . . . . ?
C8 N1 C4 C12 -0.2(4) . . . . ?
C2 N2 C5 C7' 116.8(13) . . . . ?
C3 N2 C5 C7' -67.5(14) . . . . ?
C2 N2 C5 C6 -116.1(16) . . . . ?
C3 N2 C5 C6 59.7(16) . . . . ?
C2 N2 C5 C6' -114.8(11) . . . . ?
C3 N2 C5 C6' 61.0(11) . . . . ?
C2 N2 C5 C7 115.6(13) . . . . ?
C3 N2 C5 C7 -68.7(13) . . . . ?
C2 N1 C8 C10 -114.5(13) . . . . ?
C4 N1 C8 C10 68.6(13) . . . . ?
C2 N1 C8 C9 121.7(9) . . . . ?
C4 N1 C8 C9 -55.2(9) . . . . ?
C2 N1 C8 C9' 105(2) . . . . ?
C4 N1 C8 C9' -72(2) . . . . ?
C2 N1 C8 C10' -115(2) . . . . ?
C4 N1 C8 C10' 68(2) . . . . ?
N3 C1 C13 C18 -176.3(2) . . . . ?
C2 C1 C13 C18 8.5(3) . . . . ?
N3 C1 C13 C14 4.3(4) . . . . ?
C2 C1 C13 C14 -170.9(2) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C1 C13 C14 C15 179.6(2) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
C1 C13 C18 C17 -179.2(2) . . . . ?
C1 N3 C20 C25 -100.3(3) . . . . ?
C19 N3 C20 C25 85.8(3) . . . . ?
C1 N3 C20 C21 82.1(3) . . . . ?
C19 N3 C20 C21 -91.8(3) . . . . ?
C25 C20 C21 C22 4.9(4) . . . . ?
N3 C20 C21 C22 -177.6(2) . . . . ?
C25 C20 C21 C26 -175.4(2) . . . . ?
N3 C20 C21 C26 2.2(3) . . . . ?
C20 C21 C22 C23 -2.4(4) . . . . ?
C26 C21 C22 C23 177.8(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C20 1.7(4) . . . . ?
C23 C24 C25 C29 -179.7(3) . . . . ?
C21 C20 C25 C24 -4.5(3) . . . . ?
N3 C20 C25 C24 178.0(2) . . . . ?
C21 C20 C25 C29 176.9(2) . . . . ?
N3 C20 C25 C29 -0.6(3) . . . . ?
C22 C21 C26 C27 71.6(7) . . . . ?
C20 C21 C26 C27 -108.2(7) . . . . ?
C22 C21 C26 C28 -53.5(9) . . . . ?
C20 C21 C26 C28 126.7(8) . . . . ?
C22 C21 C26 C27' 56(3) . . . . ?
C20 C21 C26 C27' -124(3) . . . . ?
C22 C21 C26 C28' -72(3) . . . . ?
C20 C21 C26 C28' 108(3) . . . . ?
C24 C25 C29 C31' 58.0(12) . . . . ?
C20 C25 C29 C31' -123.4(12) . . . . ?
C24 C25 C29 C30' -72.9(12) . . . . ?
C20 C25 C29 C30' 105.7(12) . . . . ?
C24 C25 C29 C31 56.4(17) . . . . ?
C20 C25 C29 C31 -125.0(17) . . . . ?
C24 C25 C29 C30 -59.2(15) . . . . ?
C20 C25 C29 C30 119.3(15) . . . . ?
O3 S1 C32 F1 174.6(11) . . . . ?
O2 S1 C32 F1 -52.8(11) . . . . ?
O1 S1 C32 F1 55.2(11) . . . . ?
O3 S1 C32 F2 46.3(10) . . . . ?
O2 S1 C32 F2 178.8(8) . . . . ?
O1 S1 C32 F2 -73.2(8) . . . . ?
O3 S1 C32 F3 -64.0(10) . . . . ?
O2 S1 C32 F3 68.5(8) . . . . ?
O1 S1 C32 F3 176.5(7) . . . . ?
O3' S1' C32' F1' -175.4(12) . . . . ?
O2' S1' C32' F1' 65.7(11) . . . . ?
O1' S1' C32' F1' -46.0(12) . . . . ?
O3' S1' C32' F3' 50.8(11) . . . . ?
O2' S1' C32' F3' -68.2(9) . . . . ?
O1' S1' C32' F3' -179.8(9) . . . . ?
O3' S1' C32' F2' -64.8(10) . . . . ?
O2' S1' C32' F2' 176.3(8) . . . . ?
O1' S1' C32' F2' 64.6(9) . . . . ?
O1" S1" C32" F3" -94.3(18) . . . . ?
O3" S1" C32" F3" 22.2(17) . . . . ?
O2" S1" C32" F3" 167.7(18) . . . . ?
O1" S1" C32" F1" 146.9(16) . . . . ?
O3" S1" C32" F1" -96.7(18) . . . . ?
O2" S1" C32" F1" 48.8(18) . . . . ?
O1" S1" C32" F2" 41(2) . . . . ?
O3" S1" C32" F2" 157.5(18) . . . . ?
O2" S1" C32" F2" -57(2) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.033



####################################################################### 
# 
# 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_NC31D
_database_code_depnum_ccdc_archive 'CCDC 2249368'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2023-08-30 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         'C37 H44 B N [+ C2.5 H6]'
_chemical_formula_sum            'C37 H44 B N'
_chemical_formula_weight         513.54

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'
B B 0.0013 0.0007 '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                   10.200(2)
_cell_length_b                   12.537(3)
_cell_length_c                   15.057(3)
_cell_angle_alpha                93.09(3)
_cell_angle_beta                 101.60(3)
_cell_angle_gamma                112.80(3)
_cell_volume                     1720.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6410
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.056
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  0.8619
_exptl_crystal_size_rad          0.1300
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'selead tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53371
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7578
_reflns_number_gt                3875
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'

_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)+(0.1091P)²+0.1387P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7578
_refine_ls_number_parameters     405
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2187
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.027
_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
B B 0.4399(3) 0.7427(2) 0.12920(17) 0.0553(6) Uani 1 1 d . . . . .
N1 N 0.30871(19) 0.51677(17) 0.50584(12) 0.0656(5) Uani 1 1 d . . . . .
C1 C 0.2361(2) 0.5495(2) 0.44588(15) 0.0633(6) Uani 1 1 d . . . . .
H1 H 0.145812 0.546138 0.452288 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2874(2) 0.59348(18) 0.36499(14) 0.0559(5) Uani 1 1 d . . . . .
C3 C 0.4224(2) 0.6028(2) 0.35231(15) 0.0636(6) Uani 1 1 d . . . . .
H3 H 0.480936 0.578263 0.394426 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4699(2) 0.6482(2) 0.27769(15) 0.0642(6) Uani 1 1 d . . . . .
H4 H 0.561047 0.654448 0.270707 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3852(2) 0.68526(18) 0.21209(14) 0.0558(5) Uani 1 1 d . . . . .
C6 C 0.2479(2) 0.6714(2) 0.22515(15) 0.0640(6) Uani 1 1 d . . . . .
H6 H 0.186246 0.691674 0.181662 0.077 Uiso 1 1 calc R U . . .
C7 C 0.2017(2) 0.6284(2) 0.30084(15) 0.0678(6) Uani 1 1 d . . . . .
H7 H 0.111273 0.622918 0.308688 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2543(2) 0.4739(2) 0.58318(14) 0.0579(5) Uani 1 1 d . . . . .
C9 C 0.1668(2) 0.3556(2) 0.57746(15) 0.0647(6) Uani 1 1 d . . . . .
C10 C 0.1302(2) 0.3149(2) 0.65689(18) 0.0731(7) Uani 1 1 d . . . . .
H10 H 0.072010 0.236025 0.654743 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1776(3) 0.3879(3) 0.73808(17) 0.0754(7) Uani 1 1 d . . . . .
H11 H 0.152823 0.358510 0.790624 0.090 Uiso 1 1 calc R U . . .
C12 C 0.2613(3) 0.5040(3) 0.74184(16) 0.0759(7) Uani 1 1 d . . . . .
H12 H 0.291062 0.553377 0.797113 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3032(2) 0.5505(2) 0.66541(15) 0.0661(6) Uani 1 1 d . . . . .
C14 C 0.1148(3) 0.2741(2) 0.48787(19) 0.0900(8) Uani 1 1 d D U . . .
H14 H 0.177626 0.315410 0.448437 0.108 Uiso 0.810(10) 1 calc R U P A 1
H14' H 0.103717 0.323200 0.440895 0.108 Uiso 0.190(10) 1 calc R U P A 2
C17 C 0.4047(3) 0.6789(2) 0.67091(19) 0.0909(8) Uani 1 1 d D U . . .
H17 H 0.394260 0.704087 0.610348 0.109 Uiso 0.55(4) 1 calc R U P B 1
H17' H 0.368664 0.698710 0.611456 0.109 Uiso 0.45(4) 1 calc R U P B 2
C20 C 0.6089(2) 0.80435(19) 0.13516(14) 0.0570(5) Uani 1 1 d . . . . .
C21 C 0.7066(2) 0.8881(2) 0.21058(16) 0.0650(6) Uani 1 1 d . . . . .
C22 C 0.8557(3) 0.9369(2) 0.2155(2) 0.0807(7) Uani 1 1 d . . . . .
H22 H 0.917897 0.992397 0.265678 0.097 Uiso 1 1 calc R U . . .
C23 C 0.9154(3) 0.9066(3) 0.1495(2) 0.0899(8) Uani 1 1 d . . . . .
C24 C 0.8214(3) 0.8274(3) 0.0757(2) 0.0807(8) Uani 1 1 d . . . . .
H24 H 0.859647 0.806425 0.029901 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6702(2) 0.7764(2) 0.06601(15) 0.0659(6) Uani 1 1 d . . . . .
C26 C 0.6545(3) 0.9332(2) 0.28544(17) 0.0844(8) Uani 1 1 d . . . . .
H26A H 0.659739 0.890259 0.335993 0.127 Uiso 1 1 calc R U . . .
H26B H 0.555028 0.923196 0.262286 0.127 Uiso 1 1 calc R U . . .
H26C H 0.715626 1.014643 0.305671 0.127 Uiso 1 1 calc R U . . .
C27 C 0.5781(3) 0.6900(3) -0.01868(18) 0.0940(9) Uani 1 1 d . . . . .
H27A H 0.639140 0.686947 -0.058809 0.141 Uiso 1 1 calc R U . . .
H27B H 0.504251 0.713848 -0.049561 0.141 Uiso 1 1 calc R U . . .
H27C H 0.532020 0.613965 -0.001714 0.141 Uiso 1 1 calc R U . . .
C28 C 1.0801(3) 0.9613(4) 0.1578(3) 0.1512(16) Uani 1 1 d . . . . .
H28A H 1.103086 0.921386 0.110923 0.227 Uiso 1 1 calc R U . . .
H28B H 1.130375 0.954502 0.216925 0.227 Uiso 1 1 calc R U . . .
H28C H 1.110666 1.042365 0.150703 0.227 Uiso 1 1 calc R U . . .
C29 C 0.3183(2) 0.73753(19) 0.04348(14) 0.0557(5) Uani 1 1 d . . . . .
C30 C 0.2187(2) 0.6310(2) -0.01013(15) 0.0628(6) Uani 1 1 d . . . . .
C31 C 0.1115(3) 0.6306(2) -0.08383(16) 0.0781(7) Uani 1 1 d . . . . .
H31 H 0.048295 0.559782 -0.120118 0.094 Uiso 1 1 calc R U . . .
C32 C 0.0952(3) 0.7308(3) -0.10524(17) 0.0780(7) Uani 1 1 d . . . . .
C33 C 0.1913(3) 0.8346(2) -0.05160(16) 0.0728(7) Uani 1 1 d . . . . .
H33 H 0.182101 0.903327 -0.064905 0.087 Uiso 1 1 calc R U . . .
C34 C 0.3021(2) 0.8403(2) 0.02204(14) 0.0588(6) Uani 1 1 d . . . . .
C35 C 0.2258(3) 0.5162(2) 0.00768(19) 0.0852(8) Uani 1 1 d . . . . .
H35A H 0.276219 0.495333 -0.032984 0.128 Uiso 1 1 calc R U . . .
H35B H 0.128217 0.456640 -0.002591 0.128 Uiso 1 1 calc R U . . .
H35C H 0.277493 0.523386 0.069995 0.128 Uiso 1 1 calc R U . . .
C36 C 0.3991(2) 0.9569(2) 0.08117(17) 0.0717(6) Uani 1 1 d . . . . .
H36A H 0.381572 1.018235 0.052494 0.107 Uiso 1 1 calc R U . . .
H36B H 0.500058 0.969934 0.088219 0.107 Uiso 1 1 calc R U . . .
H36C H 0.377217 0.956403 0.140282 0.107 Uiso 1 1 calc R U . . .
C37 C -0.0263(4) 0.7260(4) -0.1845(2) 0.1248(12) Uani 1 1 d . . . . .
H37A H -0.105665 0.729895 -0.161337 0.187 Uiso 1 1 calc R U . . .
H37B H -0.060730 0.654149 -0.225369 0.187 Uiso 1 1 calc R U . . .
H37C H 0.010666 0.790911 -0.216902 0.187 Uiso 1 1 calc R U . . .
C15 C -0.0379(5) 0.2548(7) 0.4400(4) 0.129(2) Uani 0.810(10) 1 d D U P A 1
H15A H -0.103006 0.221508 0.478681 0.194 Uiso 0.810(10) 1 calc R U P A 1
H15B H -0.068224 0.202351 0.383793 0.194 Uiso 0.810(10) 1 calc R U P A 1
H15C H -0.040279 0.328199 0.426850 0.194 Uiso 0.810(10) 1 calc R U P A 1
C16 C 0.1370(10) 0.1624(6) 0.4978(4) 0.156(3) Uani 0.810(10) 1 d D U P A 1
H16A H 0.238811 0.181151 0.523198 0.233 Uiso 0.810(10) 1 calc R U P A 1
H16B H 0.106034 0.115607 0.438779 0.233 Uiso 0.810(10) 1 calc R U P A 1
H16C H 0.080131 0.119518 0.537841 0.233 Uiso 0.810(10) 1 calc R U P A 1
C18 C 0.3661(18) 0.7512(12) 0.7382(7) 0.098(3) Uani 0.55(4) 1 d D U P B 1
H18A H 0.266302 0.741058 0.715992 0.147 Uiso 0.55(4) 1 calc R U P B 1
H18B H 0.429938 0.832365 0.743617 0.147 Uiso 0.55(4) 1 calc R U P B 1
H18C H 0.377757 0.725636 0.797061 0.147 Uiso 0.55(4) 1 calc R U P B 1
C19 C 0.5627(11) 0.6927(17) 0.7098(16) 0.121(5) Uani 0.55(4) 1 d D U P B 1
H19A H 0.570976 0.668795 0.769490 0.181 Uiso 0.55(4) 1 calc R U P B 1
H19B H 0.628816 0.773032 0.714478 0.181 Uiso 0.55(4) 1 calc R U P B 1
H19C H 0.587011 0.644727 0.669830 0.181 Uiso 0.55(4) 1 calc R U P B 1
C15' C -0.039(2) 0.182(2) 0.478(2) 0.151(9) Uani 0.190(10) 1 d D U P A 2
H15D H -0.100944 0.219137 0.490993 0.226 Uiso 0.190(10) 1 calc R U P A 2
H15E H -0.036685 0.127615 0.519892 0.226 Uiso 0.190(10) 1 calc R U P A 2
H15F H -0.076744 0.141339 0.416280 0.226 Uiso 0.190(10) 1 calc R U P A 2
C16' C 0.224(2) 0.236(3) 0.4680(18) 0.144(8) Uani 0.190(10) 1 d D U P A 2
H16D H 0.189987 0.192561 0.407494 0.215 Uiso 0.190(10) 1 calc R U P A 2
H16E H 0.242166 0.187473 0.511860 0.215 Uiso 0.190(10) 1 calc R U P A 2
H16F H 0.313721 0.303215 0.471601 0.215 Uiso 0.190(10) 1 calc R U P A 2
C18' C 0.411(3) 0.7748(19) 0.7383(13) 0.150(6) Uani 0.45(4) 1 d D U P B 2
H18D H 0.445225 0.762428 0.799487 0.225 Uiso 0.45(4) 1 calc R U P B 2
H18E H 0.315544 0.774443 0.731035 0.225 Uiso 0.45(4) 1 calc R U P B 2
H18F H 0.477784 0.848919 0.727384 0.225 Uiso 0.45(4) 1 calc R U P B 2
C19' C 0.5590(16) 0.692(2) 0.668(2) 0.122(5) Uani 0.45(4) 1 d D U P B 2
H19D H 0.595310 0.657133 0.717423 0.183 Uiso 0.45(4) 1 calc R U P B 2
H19E H 0.622359 0.773269 0.675272 0.183 Uiso 0.45(4) 1 calc R U P B 2
H19F H 0.556201 0.653126 0.610793 0.183 Uiso 0.45(4) 1 calc R 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
B C5 1.566(3) . ?
B C20 1.572(3) . ?
B C29 1.579(3) . ?
N1 C1 1.241(3) . ?
N1 C8 1.432(3) . ?
C1 C2 1.472(3) . ?
C2 C7 1.375(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.377(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.513(4) . ?
C10 C11 1.365(4) . ?
C11 C12 1.364(4) . ?
C12 C13 1.387(3) . ?
C13 C17 1.527(4) . ?
C14 C16' 1.448(12) . ?
C14 C15 1.497(5) . ?
C14 C16 1.514(5) . ?
C14 C15' 1.515(12) . ?
C17 C18' 1.502(11) . ?
C17 C19' 1.527(11) . ?
C17 C18 1.530(8) . ?
C17 C19 1.538(9) . ?
C20 C21 1.411(3) . ?
C20 C25 1.411(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.508(3) . ?
C22 C23 1.374(4) . ?
C23 C24 1.361(4) . ?
C23 C28 1.523(4) . ?
C24 C25 1.394(3) . ?
C25 C27 1.505(4) . ?
C29 C30 1.404(3) . ?
C29 C34 1.407(3) . ?
C30 C31 1.391(3) . ?
C30 C35 1.504(3) . ?
C31 C32 1.376(4) . ?
C32 C33 1.374(4) . ?
C32 C37 1.517(3) . ?
C33 C34 1.392(3) . ?
C34 C36 1.514(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
C5 B C20 119.96(18) . . ?
C5 B C29 116.68(18) . . ?
C20 B C29 123.33(19) . . ?
C1 N1 C8 120.67(19) . . ?
N1 C1 C2 122.5(2) . . ?
C7 C2 C3 118.69(19) . . ?
C7 C2 C1 119.72(19) . . ?
C3 C2 C1 121.57(19) . . ?
C4 C3 C2 120.33(19) . . ?
C3 C4 C5 121.91(19) . . ?
C6 C5 C4 116.46(19) . . ?
C6 C5 B 120.68(18) . . ?
C4 C5 B 122.84(18) . . ?
C7 C6 C5 121.60(19) . . ?
C2 C7 C6 121.0(2) . . ?
C9 C8 C13 121.8(2) . . ?
C9 C8 N1 119.4(2) . . ?
C13 C8 N1 118.5(2) . . ?
C10 C9 C8 117.7(2) . . ?
C10 C9 C14 121.3(2) . . ?
C8 C9 C14 121.0(2) . . ?
C11 C10 C9 121.6(2) . . ?
C12 C11 C10 119.8(2) . . ?
C11 C12 C13 121.7(2) . . ?
C12 C13 C8 117.5(2) . . ?
C12 C13 C17 121.8(2) . . ?
C8 C13 C17 120.7(2) . . ?
C16' C14 C9 113.1(9) . . ?
C15 C14 C9 111.3(3) . . ?
C15 C14 C16 113.9(4) . . ?
C9 C14 C16 113.0(3) . . ?
C16' C14 C15' 118.0(11) . . ?
C9 C14 C15' 111.0(9) . . ?
C18' C17 C19' 110.4(9) . . ?
C18' C17 C13 123.3(12) . . ?
C19' C17 C13 110.7(9) . . ?
C13 C17 C18 108.0(7) . . ?
C13 C17 C19 107.8(8) . . ?
C18 C17 C19 108.5(6) . . ?
C21 C20 C25 116.86(19) . . ?
C21 C20 B 121.76(19) . . ?
C25 C20 B 121.4(2) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 C26 117.4(2) . . ?
C20 C21 C26 122.3(2) . . ?
C23 C22 C21 122.7(3) . . ?
C24 C23 C22 117.4(2) . . ?
C24 C23 C28 121.5(3) . . ?
C22 C23 C28 121.2(3) . . ?
C23 C24 C25 122.7(3) . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 C27 117.6(2) . . ?
C20 C25 C27 122.3(2) . . ?
C30 C29 C34 118.09(19) . . ?
C30 C29 B 121.6(2) . . ?
C34 C29 B 120.25(19) . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 C35 118.3(2) . . ?
C29 C30 C35 122.2(2) . . ?
C32 C31 C30 122.7(2) . . ?
C33 C32 C31 117.6(2) . . ?
C33 C32 C37 121.4(3) . . ?
C31 C32 C37 121.0(3) . . ?
C32 C33 C34 122.1(2) . . ?
C33 C34 C29 120.0(2) . . ?
C33 C34 C36 119.2(2) . . ?
C29 C34 C36 120.75(19) . . ?

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
C8 N1 C1 C2 -179.59(19) . . . . ?
N1 C1 C2 C7 179.9(2) . . . . ?
N1 C1 C2 C3 -1.3(4) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C4 -177.6(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C3 C4 C5 B 177.0(2) . . . . ?
C20 B C5 C6 154.9(2) . . . . ?
C29 B C5 C6 -23.5(3) . . . . ?
C20 B C5 C4 -23.4(3) . . . . ?
C29 B C5 C4 158.2(2) . . . . ?
C4 C5 C6 C7 2.8(3) . . . . ?
B C5 C6 C7 -175.6(2) . . . . ?
C3 C2 C7 C6 0.3(3) . . . . ?
C1 C2 C7 C6 179.1(2) . . . . ?
C5 C6 C7 C2 -2.4(4) . . . . ?
C1 N1 C8 C9 88.5(3) . . . . ?
C1 N1 C8 C13 -97.9(3) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
N1 C8 C9 C10 172.69(19) . . . . ?
C13 C8 C9 C14 179.9(2) . . . . ?
N1 C8 C9 C14 -6.7(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C14 C9 C10 C11 179.6(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
C11 C12 C13 C17 -176.1(2) . . . . ?
C9 C8 C13 C12 0.1(3) . . . . ?
N1 C8 C13 C12 -173.35(19) . . . . ?
C9 C8 C13 C17 177.3(2) . . . . ?
N1 C8 C13 C17 3.9(3) . . . . ?
C10 C9 C14 C16' -98.6(17) . . . . ?
C8 C9 C14 C16' 80.7(17) . . . . ?
C10 C9 C14 C15 82.8(4) . . . . ?
C8 C9 C14 C15 -97.9(4) . . . . ?
C10 C9 C14 C16 -46.9(5) . . . . ?
C8 C9 C14 C16 132.5(5) . . . . ?
C10 C9 C14 C15' 36.7(17) . . . . ?
C8 C9 C14 C15' -143.9(17) . . . . ?
C12 C13 C17 C18' -29.8(12) . . . . ?
C8 C13 C17 C18' 153.1(12) . . . . ?
C12 C13 C17 C19' 104.2(13) . . . . ?
C8 C13 C17 C19' -72.9(13) . . . . ?
C12 C13 C17 C18 -37.2(6) . . . . ?
C8 C13 C17 C18 145.7(5) . . . . ?
C12 C13 C17 C19 79.8(10) . . . . ?
C8 C13 C17 C19 -97.3(10) . . . . ?
C5 B C20 C21 -50.2(3) . . . . ?
C29 B C20 C21 128.1(2) . . . . ?
C5 B C20 C25 128.4(2) . . . . ?
C29 B C20 C25 -53.3(3) . . . . ?
C25 C20 C21 C22 -1.6(3) . . . . ?
B C20 C21 C22 177.1(2) . . . . ?
C25 C20 C21 C26 175.0(2) . . . . ?
B C20 C21 C26 -6.4(3) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C26 C21 C22 C23 -177.2(2) . . . . ?
C21 C22 C23 C24 1.7(4) . . . . ?
C21 C22 C23 C28 -179.4(3) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C28 C23 C24 C25 -179.6(3) . . . . ?
C23 C24 C25 C20 -1.4(4) . . . . ?
C23 C24 C25 C27 -179.9(3) . . . . ?
C21 C20 C25 C24 2.5(3) . . . . ?
B C20 C25 C24 -176.2(2) . . . . ?
C21 C20 C25 C27 -179.0(2) . . . . ?
B C20 C25 C27 2.3(3) . . . . ?
C5 B C29 C30 -65.7(3) . . . . ?
C20 B C29 C30 115.9(2) . . . . ?
C5 B C29 C34 110.7(2) . . . . ?
C20 B C29 C34 -67.7(3) . . . . ?
C34 C29 C30 C31 2.2(3) . . . . ?
B C29 C30 C31 178.7(2) . . . . ?
C34 C29 C30 C35 -179.5(2) . . . . ?
B C29 C30 C35 -3.0(3) . . . . ?
C29 C30 C31 C32 -2.2(4) . . . . ?
C35 C30 C31 C32 179.4(2) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C30 C31 C32 C37 -178.1(3) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C37 C32 C33 C34 179.2(2) . . . . ?
C32 C33 C34 C29 0.0(3) . . . . ?
C32 C33 C34 C36 -176.8(2) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
B C29 C34 C33 -177.66(19) . . . . ?
C30 C29 C34 C36 175.66(19) . . . . ?
B C29 C34 C36 -0.8(3) . . . . ?

_refine_diff_density_max         0.196
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.038




####################################################################### 
# 
# 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_NC49carb
_database_code_depnum_ccdc_archive 'CCDC 2287748'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 N2'
_chemical_formula_sum            'C40 H50 N2'
_chemical_formula_weight         558.82

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/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                   10.314(2)
_cell_length_b                   13.131(3)
_cell_length_c                   13.121(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.78(3)
_cell_angle_gamma                90
_cell_volume                     1709.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    811
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   sphere
_exptl_crystal_size_rad          0.1500
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27593
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         27.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3773
_reflns_number_gt                2572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.2736P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3773
_refine_ls_number_parameters     309
_refine_ls_number_restraints     828
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.980
_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 0.59372(11) 0.60868(8) 0.45760(8) 0.0410(3) Uani 1 1 d . . . . .
C1 C 0.55233(11) 0.53245(9) 0.51896(9) 0.0349(3) Uani 1 1 d . . . . .
C2 C 0.59587(16) 0.59335(12) 0.34913(11) 0.0577(4) Uani 1 1 d . . . A 1
H2A H 0.629245 0.526347 0.341454 0.087 Uiso 1 1 calc R U . A 1
H2B H 0.653557 0.643192 0.330456 0.087 Uiso 1 1 calc R U . A 1
H2C H 0.506250 0.600317 0.303334 0.087 Uiso 1 1 calc R U . A 1
C3 C 0.64110(12) 0.52774(10) 0.63038(10) 0.0393(3) Uani 1 1 d . . . . .
C4 C 0.62193(15) 0.58951(11) 0.71064(11) 0.0514(4) Uani 1 1 d . . . . .
H4 H 0.550162 0.635032 0.696237 0.062 Uiso 1 1 calc R U . . .
C5 C 0.70769(19) 0.58454(14) 0.81168(12) 0.0677(5) Uani 1 1 d . . . . .
H5 H 0.693300 0.626503 0.864656 0.081 Uiso 1 1 calc R U . . .
C6 C 0.81408(19) 0.51784(16) 0.83413(14) 0.0774(6) Uani 1 1 d . . . . .
H6 H 0.871467 0.514148 0.902314 0.093 Uiso 1 1 calc R U . . .
C7 C 0.83542(17) 0.45664(15) 0.75554(14) 0.0724(5) Uani 1 1 d . . . . .
H7 H 0.907541 0.411424 0.770420 0.087 Uiso 1 1 calc R U . . .
C8 C 0.74997(14) 0.46205(11) 0.65431(12) 0.0528(4) Uani 1 1 d . . . . .
H8 H 0.765949 0.420812 0.601380 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6487(6) 0.7025(6) 0.5052(8) 0.0386(9) Uani 0.715(13) 1 d D U P A 1
C10 C 0.7884(6) 0.7191(6) 0.5328(8) 0.0444(10) Uani 0.715(13) 1 d D U P A 1
C11 C 0.8385(6) 0.8113(5) 0.5789(6) 0.0525(11) Uani 0.715(13) 1 d D U P A 1
H11 H 0.930455 0.823909 0.593838 0.063 Uiso 0.715(13) 1 calc R U P A 1
C12 C 0.7565(6) 0.8843(5) 0.6032(7) 0.0554(12) Uani 0.715(13) 1 d D U P A 1
H12 H 0.793053 0.943886 0.637548 0.066 Uiso 0.715(13) 1 calc R U P A 1
C13 C 0.6191(6) 0.8682(6) 0.5758(7) 0.0522(11) Uani 0.715(13) 1 d D U P A 1
H13 H 0.563200 0.917825 0.591587 0.063 Uiso 0.715(13) 1 calc R U P A 1
C14 C 0.5625(5) 0.7790(7) 0.5250(9) 0.0441(10) Uani 0.715(13) 1 d D U P A 1
C15 C 0.8878(6) 0.6440(5) 0.5078(5) 0.0550(12) Uani 0.715(13) 1 d D U P A 1
H15 H 0.842107 0.578717 0.487459 0.066 Uiso 0.715(13) 1 calc R U P A 1
C16 C 1.0084(7) 0.6276(8) 0.6057(5) 0.0784(16) Uani 0.715(13) 1 d D U P A 1
H16A H 1.058543 0.689821 0.622344 0.118 Uiso 0.715(13) 1 calc R U P A 1
H16B H 1.065600 0.575187 0.590918 0.118 Uiso 0.715(13) 1 calc R U P A 1
H16C H 0.976147 0.607529 0.664795 0.118 Uiso 0.715(13) 1 calc R U P A 1
C17 C 0.9382(9) 0.6840(10) 0.4151(6) 0.0800(15) Uani 0.715(13) 1 d D U P A 1
H17A H 0.862520 0.698526 0.355765 0.120 Uiso 0.715(13) 1 calc R U P A 1
H17B H 0.994010 0.633369 0.395338 0.120 Uiso 0.715(13) 1 calc R U P A 1
H17C H 0.989642 0.745081 0.436416 0.120 Uiso 0.715(13) 1 calc R U P A 1
C18 C 0.4103(6) 0.7682(6) 0.4886(5) 0.0534(12) Uani 0.715(13) 1 d D U P A 1
H18 H 0.388096 0.695536 0.482657 0.064 Uiso 0.715(13) 1 calc R U P A 1
C19 C 0.3330(5) 0.8174(5) 0.5585(4) 0.0881(14) Uani 0.715(13) 1 d D U P A 1
H19A H 0.370470 0.795982 0.630464 0.132 Uiso 0.715(13) 1 calc R U P A 1
H19B H 0.240127 0.797373 0.535115 0.132 Uiso 0.715(13) 1 calc R U P A 1
H19C H 0.339469 0.890167 0.554261 0.132 Uiso 0.715(13) 1 calc R U P A 1
C20 C 0.3563(8) 0.8168(7) 0.3795(6) 0.109(2) Uani 0.715(13) 1 d D U P A 1
H20A H 0.371516 0.889010 0.384839 0.163 Uiso 0.715(13) 1 calc R U P A 1
H20B H 0.261403 0.803759 0.353628 0.163 Uiso 0.715(13) 1 calc R U P A 1
H20C H 0.401998 0.788306 0.331472 0.163 Uiso 0.715(13) 1 calc R U P A 1
C9' C 0.6425(16) 0.7058(17) 0.511(2) 0.044(2) Uani 0.285(13) 1 d D U P A 2
C10' C 0.7815(16) 0.7288(16) 0.542(2) 0.048(2) Uani 0.285(13) 1 d D U P A 2
C11' C 0.8172(15) 0.8227(14) 0.5911(16) 0.049(2) Uani 0.285(13) 1 d D U P A 2
H11' H 0.907703 0.839986 0.616876 0.059 Uiso 0.285(13) 1 calc R U P A 2
C12' C 0.7201(15) 0.8897(14) 0.6021(17) 0.052(2) Uani 0.285(13) 1 d D U P A 2
H12' H 0.746984 0.952113 0.634458 0.062 Uiso 0.285(13) 1 calc R U P A 2
C13' C 0.5871(15) 0.8691(15) 0.5679(18) 0.049(2) Uani 0.285(13) 1 d D U P A 2
H13' H 0.523840 0.917154 0.575130 0.059 Uiso 0.285(13) 1 calc R U P A 2
C14' C 0.5461(14) 0.7752(17) 0.522(2) 0.045(2) Uani 0.285(13) 1 d D U P A 2
C15' C 0.8882(16) 0.6522(13) 0.5346(11) 0.051(2) Uani 0.285(13) 1 d D U P A 2
H15' H 0.839958 0.587706 0.515419 0.062 Uiso 0.285(13) 1 calc R U P A 2
C16' C 0.9957(17) 0.631(2) 0.6390(13) 0.078(4) Uani 0.285(13) 1 d D U P A 2
H16D H 1.059016 0.685975 0.654394 0.117 Uiso 0.285(13) 1 calc R U P A 2
H16E H 1.041971 0.568670 0.632677 0.117 Uiso 0.285(13) 1 calc R U P A 2
H16F H 0.953132 0.624234 0.695337 0.117 Uiso 0.285(13) 1 calc R U P A 2
C17' C 0.951(2) 0.674(2) 0.4451(14) 0.079(3) Uani 0.285(13) 1 d D U P A 2
H17D H 0.883422 0.671328 0.378581 0.119 Uiso 0.285(13) 1 calc R U P A 2
H17E H 1.020016 0.624850 0.445693 0.119 Uiso 0.285(13) 1 calc R U P A 2
H17F H 0.990782 0.741224 0.454336 0.119 Uiso 0.285(13) 1 calc R U P A 2
C18' C 0.3985(14) 0.7520(15) 0.4772(13) 0.051(2) Uani 0.285(13) 1 d D U P A 2
H18' H 0.396669 0.678638 0.463076 0.061 Uiso 0.285(13) 1 calc R U P A 2
C19' C 0.3264(11) 0.7620(15) 0.5609(10) 0.087(3) Uani 0.285(13) 1 d D U P A 2
H19D H 0.232601 0.774925 0.528438 0.131 Uiso 0.285(13) 1 calc R U P A 2
H19E H 0.364224 0.817436 0.607113 0.131 Uiso 0.285(13) 1 calc R U P A 2
H19F H 0.335822 0.699998 0.601071 0.131 Uiso 0.285(13) 1 calc R U P A 2
C20' C 0.3458(17) 0.7971(13) 0.3725(11) 0.063(3) Uani 0.285(13) 1 d D U P A 2
H20D H 0.249140 0.796987 0.353975 0.094 Uiso 0.285(13) 1 calc R U P A 2
H20E H 0.376009 0.758262 0.321399 0.094 Uiso 0.285(13) 1 calc R U P A 2
H20F H 0.377657 0.865925 0.373364 0.094 Uiso 0.285(13) 1 calc R 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 1.4211(16) . ?
N1 C9 1.427(8) . ?
N1 C2 1.4435(17) . ?
N1 C9' 1.475(19) . ?
C1 C1 1.359(2) 3_666 ?
C1 C3 1.5004(17) . ?
C3 C8 1.3826(19) . ?
C3 C4 1.3853(19) . ?
C4 C5 1.381(2) . ?
C5 C6 1.372(3) . ?
C6 C7 1.371(3) . ?
C7 C8 1.382(2) . ?
C9 C10 1.404(5) . ?
C9 C14 1.412(5) . ?
C10 C11 1.388(5) . ?
C10 C15 1.521(5) . ?
C11 C12 1.372(5) . ?
C12 C13 1.380(5) . ?
C13 C14 1.395(5) . ?
C14 C18 1.518(5) . ?
C15 C17 1.540(6) . ?
C15 C16 1.541(6) . ?
C18 C19 1.513(6) . ?
C18 C20 1.528(6) . ?
C9' C14' 1.385(13) . ?
C9' C10' 1.412(13) . ?
C10' C11' 1.397(13) . ?
C10' C15' 1.512(12) . ?
C11' C12' 1.370(12) . ?
C12' C13' 1.350(11) . ?
C13' C14' 1.388(13) . ?
C14' C18' 1.506(12) . ?
C15' C17' 1.518(13) . ?
C15' C16' 1.536(12) . ?
C18' C20' 1.459(13) . ?
C18' C19' 1.490(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 120.4(4) . . ?
C1 N1 C2 123.22(11) . . ?
C9 N1 C2 116.1(4) . . ?
C1 N1 C9' 117.3(12) . . ?
C1 C1 N1 124.43(14) 3_666 . ?
C1 C1 C3 122.98(14) 3_666 . ?
N1 C1 C3 112.54(10) . . ?
C8 C3 C4 117.89(13) . . ?
C8 C3 C1 119.31(12) . . ?
C4 C3 C1 122.76(12) . . ?
C5 C4 C3 121.04(15) . . ?
C6 C5 C4 120.16(16) . . ?
C7 C6 C5 119.69(15) . . ?
C6 C7 C8 120.12(16) . . ?
C7 C8 C3 121.10(16) . . ?
C10 C9 C14 119.7(5) . . ?
C10 C9 N1 120.3(5) . . ?
C14 C9 N1 120.0(5) . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 C15 117.8(5) . . ?
C9 C10 C15 123.2(5) . . ?
C12 C11 C10 122.1(5) . . ?
C11 C12 C13 119.1(5) . . ?
C12 C13 C14 121.3(5) . . ?
C13 C14 C9 118.9(5) . . ?
C13 C14 C18 119.4(5) . . ?
C9 C14 C18 121.7(5) . . ?
C10 C15 C17 110.0(6) . . ?
C10 C15 C16 110.5(5) . . ?
C17 C15 C16 109.7(5) . . ?
C19 C18 C14 116.1(5) . . ?
C19 C18 C20 105.8(6) . . ?
C14 C18 C20 109.8(6) . . ?
C14' C9' C10' 122.1(13) . . ?
C14' C9' N1 117.1(12) . . ?
C10' C9' N1 120.6(12) . . ?
C11' C10' C9' 116.1(12) . . ?
C11' C10' C15' 120.8(12) . . ?
C9' C10' C15' 122.7(13) . . ?
C12' C11' C10' 120.6(12) . . ?
C13' C12' C11' 122.9(13) . . ?
C12' C13' C14' 118.9(13) . . ?
C9' C14' C13' 119.2(12) . . ?
C9' C14' C18' 120.3(13) . . ?
C13' C14' C18' 120.3(12) . . ?
C10' C15' C17' 113.1(15) . . ?
C10' C15' C16' 115.4(13) . . ?
C17' C15' C16' 111.6(11) . . ?
C20' C18' C19' 121.7(12) . . ?
C20' C18' C14' 111.3(15) . . ?
C19' C18' C14' 110.5(13) . . ?

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
C9 N1 C1 C1 147.1(3) . . . 3_666 ?
C2 N1 C1 C1 -39.2(2) . . . 3_666 ?
C9' N1 C1 C1 143.8(7) . . . 3_666 ?
C9 N1 C1 C3 -35.5(3) . . . . ?
C2 N1 C1 C3 138.19(13) . . . . ?
C9' N1 C1 C3 -38.8(7) . . . . ?
C1 C1 C3 C8 85.33(19) 3_666 . . . ?
N1 C1 C3 C8 -92.13(14) . . . . ?
C1 C1 C3 C4 -97.13(19) 3_666 . . . ?
N1 C1 C3 C4 85.41(15) . . . . ?
C8 C3 C4 C5 -0.9(2) . . . . ?
C1 C3 C4 C5 -178.50(13) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C3 -0.8(3) . . . . ?
C4 C3 C8 C7 1.3(2) . . . . ?
C1 C3 C8 C7 178.94(14) . . . . ?
C1 N1 C9 C10 101.9(9) . . . . ?
C2 N1 C9 C10 -72.3(10) . . . . ?
C1 N1 C9 C14 -77.9(10) . . . . ?
C2 N1 C9 C14 108.0(9) . . . . ?
C14 C9 C10 C11 -0.3(15) . . . . ?
N1 C9 C10 C11 180.0(8) . . . . ?
C14 C9 C10 C15 -175.9(9) . . . . ?
N1 C9 C10 C15 4.4(14) . . . . ?
C9 C10 C11 C12 3.4(14) . . . . ?
C15 C10 C11 C12 179.2(8) . . . . ?
C10 C11 C12 C13 -3.5(13) . . . . ?
C11 C12 C13 C14 0.6(14) . . . . ?
C12 C13 C14 C9 2.4(16) . . . . ?
C12 C13 C14 C18 -175.1(8) . . . . ?
C10 C9 C14 C13 -2.5(16) . . . . ?
N1 C9 C14 C13 177.2(9) . . . . ?
C10 C9 C14 C18 175.0(9) . . . . ?
N1 C9 C14 C18 -5.3(15) . . . . ?
C11 C10 C15 C17 -70.5(10) . . . . ?
C9 C10 C15 C17 105.1(10) . . . . ?
C11 C10 C15 C16 50.7(10) . . . . ?
C9 C10 C15 C16 -133.7(10) . . . . ?
C13 C14 C18 C19 -34.8(12) . . . . ?
C9 C14 C18 C19 147.8(10) . . . . ?
C13 C14 C18 C20 85.1(10) . . . . ?
C9 C14 C18 C20 -92.4(11) . . . . ?
C1 N1 C9' C14' -80(3) . . . . ?
C1 N1 C9' C10' 105(2) . . . . ?
C14' C9' C10' C11' 5(4) . . . . ?
N1 C9' C10' C11' 180(2) . . . . ?
C14' C9' C10' C15' 177(3) . . . . ?
N1 C9' C10' C15' -8(4) . . . . ?
C9' C10' C11' C12' -4(4) . . . . ?
C15' C10' C11' C12' -177(2) . . . . ?
C10' C11' C12' C13' 1(4) . . . . ?
C11' C12' C13' C14' 2(4) . . . . ?
C10' C9' C14' C13' -2(5) . . . . ?
N1 C9' C14' C13' -178(2) . . . . ?
C10' C9' C14' C18' 173(3) . . . . ?
N1 C9' C14' C18' -2(4) . . . . ?
C12' C13' C14' C9' -1(4) . . . . ?
C12' C13' C14' C18' -176(2) . . . . ?
C11' C10' C15' C17' -81(3) . . . . ?
C9' C10' C15' C17' 107(3) . . . . ?
C11' C10' C15' C16' 49(3) . . . . ?
C9' C10' C15' C16' -123(3) . . . . ?
C9' C14' C18' C20' -96(3) . . . . ?
C13' C14' C18' C20' 80(3) . . . . ?
C9' C14' C18' C19' 126(3) . . . . ?
C13' C14' C18' C19' -59(3) . . . . ?

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.028



####################################################################### 
# 
# 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_NC60b
_database_code_depnum_ccdc_archive 'CCDC 2249366'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2023-08-30 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         'C31 H45 N3, 2(C F3 O3 S)'
_chemical_formula_sum            'C33 H45 F6 N3 O6 S2'
_chemical_formula_weight         757.84

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                   9.4326(19)
_cell_length_b                   11.413(2)
_cell_length_c                   18.825(4)
_cell_angle_alpha                79.77(3)
_cell_angle_beta                 82.21(3)
_cell_angle_gamma                76.60(3)
_cell_volume                     1930.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7543
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.49

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  0.8619
_exptl_crystal_size_rad          0.1200
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59728
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.011
_diffrn_reflns_theta_max         27.149
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8508
_reflns_number_gt                4585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'

_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)+(0.1039P)²+0.7720P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0075(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8508
_refine_ls_number_parameters     716
_refine_ls_number_restraints     1660
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2249
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.066
_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 0.5570(2) 0.4653(2) 0.29044(12) 0.0472(6) Uani 1 1 d . . . . .
N2 N 0.4026(2) 0.4606(2) 0.21552(12) 0.0495(6) Uani 1 1 d . . . . .
N3 N 0.3015(2) 0.70878(19) 0.28695(12) 0.0490(6) Uani 1 1 d . . . . .
C1 C 0.4096(3) 0.6690(2) 0.24017(15) 0.0460(6) Uani 1 1 d . . . . .
C2 C 0.4877(3) 0.7399(3) 0.18231(16) 0.0545(7) Uani 1 1 d . . . . .
C3 C 0.4670(4) 0.8676(3) 0.16931(19) 0.0767(10) Uani 1 1 d . . . . .
H3 H 0.398497 0.914237 0.199176 0.092 Uiso 1 1 calc R U . . .
C4 C 0.5476(5) 0.9240(4) 0.1126(2) 0.0959(13) Uani 1 1 d . . . . .
H4 H 0.533124 1.008516 0.104226 0.115 Uiso 1 1 calc R U . . .
C5 C 0.6487(5) 0.8565(4) 0.0685(2) 0.0979(13) Uani 1 1 d . . . . .
H5 H 0.703015 0.895269 0.030407 0.118 Uiso 1 1 calc R U . . .
C6 C 0.6707(5) 0.7322(4) 0.0800(2) 0.0905(12) Uani 1 1 d . . . . .
H6 H 0.738873 0.687065 0.049296 0.109 Uiso 1 1 calc R U . . .
C7 C 0.5928(4) 0.6737(3) 0.13650(18) 0.0686(9) Uani 1 1 d . . . . .
H7 H 0.610172 0.589082 0.144393 0.082 Uiso 1 1 calc R U . . .
C8 C 0.4578(3) 0.5331(2) 0.24758(15) 0.0470(7) Uani 1 1 d . . . . .
C9 C 0.5657(3) 0.3442(2) 0.28627(15) 0.0509(7) Uani 1 1 d . . . . .
C10 C 0.4694(3) 0.3411(2) 0.24004(16) 0.0523(7) Uani 1 1 d . . . . .
C11 C 0.6455(3) 0.5183(3) 0.33141(17) 0.0594(8) Uani 1 1 d . . . . .
H11 H 0.610537 0.606885 0.322178 0.071 Uiso 1 1 calc R U . . .
C12 C 0.8047(4) 0.4927(4) 0.3028(2) 0.0915(12) Uani 1 1 d . . . . .
H12A H 0.843634 0.406393 0.310686 0.137 Uiso 1 1 calc R U . . .
H12B H 0.857725 0.532521 0.327755 0.137 Uiso 1 1 calc R U . . .
H12C H 0.814407 0.522759 0.251837 0.137 Uiso 1 1 calc R U . . .
C13 C 0.6188(4) 0.4800(4) 0.41249(19) 0.0852(11) Uani 1 1 d . . . . .
H13A H 0.515410 0.491477 0.426457 0.128 Uiso 1 1 calc R U . . .
H13B H 0.659918 0.528699 0.437466 0.128 Uiso 1 1 calc R U . . .
H13C H 0.664312 0.395671 0.424950 0.128 Uiso 1 1 calc R U . . .
C14 C 0.2955(3) 0.5072(3) 0.16029(17) 0.0596(8) Uani 1 1 d . . . . .
H14 H 0.280015 0.596231 0.152645 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3573(5) 0.4664(4) 0.08787(19) 0.0883(12) Uani 1 1 d . . . . .
H15A H 0.369900 0.379614 0.092384 0.132 Uiso 1 1 calc R U . . .
H15B H 0.450200 0.488708 0.073276 0.132 Uiso 1 1 calc R U . . .
H15C H 0.290860 0.505220 0.052107 0.132 Uiso 1 1 calc R U . . .
C16 C 0.1485(4) 0.4764(4) 0.1874(2) 0.0885(12) Uani 1 1 d . . . . .
H16A H 0.155080 0.391071 0.188042 0.133 Uiso 1 1 calc R U . . .
H16B H 0.076813 0.522900 0.155911 0.133 Uiso 1 1 calc R U . . .
H16C H 0.120142 0.495799 0.235633 0.133 Uiso 1 1 calc R U . . .
C17 C 0.6627(4) 0.2387(3) 0.32654(19) 0.0706(9) Uani 1 1 d . . . . .
H17A H 0.617518 0.219935 0.374826 0.106 Uiso 1 1 calc R U . . .
H17B H 0.755178 0.258708 0.328815 0.106 Uiso 1 1 calc R U . . .
H17C H 0.677871 0.169262 0.301960 0.106 Uiso 1 1 calc R U . . .
C18 C 0.4356(4) 0.2312(3) 0.2192(2) 0.0781(10) Uani 1 1 d . . . . .
H18A H 0.474238 0.160338 0.252301 0.117 Uiso 1 1 calc R U . . .
H18B H 0.479384 0.221656 0.170850 0.117 Uiso 1 1 calc R U . . .
H18C H 0.331413 0.240734 0.220854 0.117 Uiso 1 1 calc R U . . .
C19 C 0.2311(4) 0.6271(3) 0.34356(18) 0.0642(8) Uani 1 1 d . . . . .
H19A H 0.265260 0.544498 0.334708 0.096 Uiso 1 1 calc R U . . .
H19B H 0.126757 0.649918 0.342414 0.096 Uiso 1 1 calc R U . . .
H19C H 0.255530 0.633996 0.390311 0.096 Uiso 1 1 calc R U . . .
C20 C 0.2352(3) 0.8381(2) 0.28951(16) 0.0522(7) Uani 1 1 d . . . . .
C21 C 0.1183(4) 0.8918(3) 0.24840(18) 0.0654(9) Uani 1 1 d . . . . .
C22 C 0.0576(4) 1.0144(3) 0.2517(2) 0.0744(10) Uani 1 1 d . . . . .
H22 H -0.019782 1.054424 0.224550 0.089 Uiso 1 1 calc R U . . .
C23 C 0.1103(4) 1.0765(3) 0.2942(2) 0.0734(10) Uani 1 1 d . . . . .
H23 H 0.069846 1.158835 0.294737 0.088 Uiso 1 1 calc R U . . .
C24 C 0.2216(4) 1.0199(3) 0.33608(19) 0.0646(8) Uani 1 1 d . . . . .
H24 H 0.253441 1.063725 0.365646 0.078 Uiso 1 1 calc R U . . .
C25 C 0.2880(3) 0.8976(2) 0.33523(16) 0.0517(7) Uani 1 1 d . . . . .
C26 C 0.0530(4) 0.8225(4) 0.2044(2) 0.0942(13) Uani 1 1 d D U . . .
H26 H 0.108421 0.737958 0.209626 0.113 Uiso 0.69(4) 1 calc R U P A 1
H26' H 0.096668 0.735645 0.216602 0.113 Uiso 0.31(4) 1 calc R U P A 2
C27 C -0.1057(9) 0.8226(13) 0.2370(11) 0.099(4) Uani 0.69(4) 1 d D U P A 1
H27A H -0.165404 0.902605 0.225633 0.149 Uiso 0.69(4) 1 calc R U P A 1
H27B H -0.108017 0.800250 0.288750 0.149 Uiso 0.69(4) 1 calc R U P A 1
H27C H -0.142560 0.765126 0.217101 0.149 Uiso 0.69(4) 1 calc R U P A 1
C28 C 0.058(3) 0.874(2) 0.1243(6) 0.136(5) Uani 0.69(4) 1 d D U P A 1
H28A H -0.010313 0.950454 0.117247 0.204 Uiso 0.69(4) 1 calc R U P A 1
H28B H 0.033836 0.817858 0.097956 0.204 Uiso 0.69(4) 1 calc R U P A 1
H28C H 0.155359 0.885871 0.106995 0.204 Uiso 0.69(4) 1 calc R U P A 1
C27' C -0.1106(18) 0.835(4) 0.204(3) 0.124(7) Uani 0.31(4) 1 d D U P A 2
H27D H -0.128104 0.798122 0.164675 0.186 Uiso 0.31(4) 1 calc R U P A 2
H27E H -0.157409 0.920111 0.196855 0.186 Uiso 0.31(4) 1 calc R U P A 2
H27F H -0.149708 0.795769 0.248928 0.186 Uiso 0.31(4) 1 calc R U P A 2
C28' C 0.112(5) 0.866(5) 0.1266(11) 0.126(7) Uani 0.31(4) 1 d D U P A 2
H28D H 0.200351 0.809186 0.113214 0.189 Uiso 0.31(4) 1 calc R U P A 2
H28E H 0.133122 0.944813 0.123753 0.189 Uiso 0.31(4) 1 calc R U P A 2
H28F H 0.040404 0.869742 0.094175 0.189 Uiso 0.31(4) 1 calc R U P A 2
C29 C 0.4101(4) 0.8378(3) 0.38249(17) 0.0624(8) Uani 1 1 d D U . . .
H29 H 0.451558 0.754731 0.372370 0.075 Uiso 0.37(6) 1 calc R U P B 1
H29' H 0.433350 0.750883 0.378364 0.075 Uiso 0.63(6) 1 calc R U P B 2
C30 C 0.530(3) 0.910(2) 0.3712(18) 0.070(5) Uani 0.37(6) 1 d D U P B 1
H30A H 0.567305 0.920232 0.320863 0.105 Uiso 0.37(6) 1 calc R U P B 1
H30B H 0.608497 0.867447 0.399904 0.105 Uiso 0.37(6) 1 calc R U P B 1
H30C H 0.491140 0.988951 0.385603 0.105 Uiso 0.37(6) 1 calc R U P B 1
C31 C 0.341(5) 0.834(5) 0.4609(10) 0.072(6) Uani 0.37(6) 1 d D U P B 1
H31A H 0.291290 0.914801 0.468837 0.108 Uiso 0.37(6) 1 calc R U P B 1
H31B H 0.416834 0.803999 0.493106 0.108 Uiso 0.37(6) 1 calc R U P B 1
H31C H 0.273100 0.781381 0.469928 0.108 Uiso 0.37(6) 1 calc R U P B 1
C30' C 0.5480(19) 0.885(3) 0.3556(13) 0.099(5) Uani 0.63(6) 1 d D U P B 2
H30D H 0.566699 0.886919 0.304008 0.149 Uiso 0.63(6) 1 calc R U P B 2
H30E H 0.629136 0.832124 0.378725 0.149 Uiso 0.63(6) 1 calc R U P B 2
H30F H 0.535837 0.965654 0.366910 0.149 Uiso 0.63(6) 1 calc R U P B 2
C31' C 0.370(3) 0.847(3) 0.4630(7) 0.085(5) Uani 0.63(6) 1 d D U P B 2
H31D H 0.361045 0.929627 0.470362 0.128 Uiso 0.63(6) 1 calc R U P B 2
H31E H 0.445178 0.794515 0.490431 0.128 Uiso 0.63(6) 1 calc R U P B 2
H31F H 0.278515 0.822743 0.478728 0.128 Uiso 0.63(6) 1 calc R U P B 2
S1 S 0.7820(5) 0.2798(4) 0.1001(3) 0.1004(15) Uani 0.435(5) 1 d D U P C 1
O1 O 0.7132(11) 0.2571(10) 0.0367(6) 0.159(4) Uani 0.435(5) 1 d D U P C 1
O2 O 0.7928(17) 0.1827(13) 0.1593(6) 0.147(5) Uani 0.435(5) 1 d D U P C 1
O3 O 0.731(2) 0.4046(14) 0.1145(10) 0.141(5) Uani 0.435(5) 1 d D U P C 1
C32 C 0.9605(12) 0.2736(12) 0.0650(7) 0.108(3) Uani 0.435(5) 1 d D U P C 1
F1 F 1.0181(10) 0.1710(8) 0.0339(5) 0.127(3) Uani 0.435(5) 1 d D U P C 1
F2 F 1.0664(13) 0.2541(11) 0.1074(6) 0.159(3) Uani 0.435(5) 1 d D U P C 1
F3 F 0.9775(13) 0.3554(10) 0.0094(7) 0.159(4) Uani 0.435(5) 1 d D U P C 1
S1' S 0.8278(4) 0.3081(4) 0.1213(2) 0.0809(11) Uani 0.441(5) 1 d D U P D 2
O1' O 0.8878(10) 0.3089(9) 0.1851(4) 0.129(3) Uani 0.441(5) 1 d D U P D 2
O2' O 0.718(2) 0.4002(16) 0.0925(9) 0.144(5) Uani 0.441(5) 1 d D U P D 2
O3' O 0.7865(18) 0.1805(13) 0.1301(8) 0.124(4) Uani 0.441(5) 1 d D U P D 2
C32' C 0.9747(13) 0.2951(12) 0.0591(6) 0.101(3) Uani 0.441(5) 1 d D U P D 2
F1' F 0.9490(14) 0.3026(12) -0.0109(5) 0.158(4) Uani 0.441(5) 1 d D U P D 2
F2' F 1.0725(12) 0.1948(11) 0.0693(7) 0.175(4) Uani 0.441(5) 1 d D U P D 2
F3' F 1.0444(10) 0.3835(9) 0.0513(5) 0.144(3) Uani 0.441(5) 1 d D U P D 2
S1" S 0.7805(17) 0.2186(15) 0.0783(10) 0.140(4) Uani 0.123(4) 1 d D U P E 3
O1" O 0.712(4) 0.184(3) 0.1497(14) 0.143(7) Uani 0.123(4) 1 d D U P E 3
O2" O 0.867(3) 0.1222(18) 0.0456(13) 0.121(6) Uani 0.123(4) 1 d D U P E 3
O3" O 0.662(3) 0.294(3) 0.0335(18) 0.152(7) Uani 0.123(4) 1 d D U P E 3
C32" C 0.879(3) 0.321(2) 0.0891(13) 0.114(5) Uani 0.123(4) 1 d D U P E 3
F1" F 0.984(3) 0.279(2) 0.1360(15) 0.134(6) Uani 0.123(4) 1 d D U P E 3
F2" F 0.799(3) 0.387(2) 0.1394(15) 0.137(6) Uani 0.123(4) 1 d D U P E 3
F3" F 0.934(3) 0.392(2) 0.0390(16) 0.156(7) Uani 0.123(4) 1 d D U P E 3
S2 S 0.23683(9) 0.30159(8) 0.43030(5) 0.0646(3) Uani 1 1 d D U . . .
O4 O 0.187(4) 0.312(3) 0.3603(11) 0.100(5) Uani 0.178(10) 1 d D U P F 1
O5 O 0.319(3) 0.381(2) 0.4427(15) 0.084(5) Uani 0.178(10) 1 d D U P F 1
O6 O 0.299(3) 0.1690(16) 0.4577(15) 0.101(5) Uani 0.178(10) 1 d D U P F 1
C33 C 0.0786(18) 0.323(2) 0.4875(11) 0.106(4) Uani 0.178(10) 1 d D U P F 1
F4 F -0.004(3) 0.240(3) 0.4938(14) 0.142(5) Uani 0.178(10) 1 d D U P F 1
F5 F 0.105(2) 0.312(2) 0.5546(9) 0.129(5) Uani 0.178(10) 1 d D U P F 1
F6 F -0.005(2) 0.425(2) 0.4649(14) 0.138(5) Uani 0.178(10) 1 d D U P F 1
O4' O 0.1794(9) 0.3464(6) 0.3622(3) 0.1000(18) Uani 0.822(10) 1 d D U P F 2
O5' O 0.2754(7) 0.3923(5) 0.4621(4) 0.0997(17) Uani 0.822(10) 1 d D U P F 2
O6' O 0.3378(5) 0.1889(4) 0.4338(3) 0.0885(15) Uani 0.822(10) 1 d D U P F 2
C33' C 0.0795(7) 0.2670(7) 0.4886(4) 0.0963(17) Uani 0.822(10) 1 d D U P F 2
F4' F 0.1051(6) 0.2316(8) 0.5562(3) 0.169(2) Uani 0.822(10) 1 d D U P F 2
F5' F 0.0295(6) 0.1831(6) 0.4666(3) 0.165(2) Uani 0.822(10) 1 d D U P F 2
F6' F -0.0335(5) 0.3592(7) 0.4910(3) 0.147(2) Uani 0.822(10) 1 d D U P 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 C8 1.332(3) . ?
N1 C9 1.381(3) . ?
N1 C11 1.493(4) . ?
N2 C8 1.335(3) . ?
N2 C10 1.389(4) . ?
N2 C14 1.491(4) . ?
N3 C1 1.306(3) . ?
N3 C20 1.471(3) . ?
N3 C19 1.479(4) . ?
C1 C2 1.459(4) . ?
C1 C8 1.499(4) . ?
C2 C7 1.396(4) . ?
C2 C3 1.406(4) . ?
C3 C4 1.377(5) . ?
C4 C5 1.365(6) . ?
C5 C6 1.366(6) . ?
C6 C7 1.371(5) . ?
C9 C10 1.351(4) . ?
C9 C17 1.488(4) . ?
C10 C18 1.491(4) . ?
C11 C12 1.505(5) . ?
C11 C13 1.514(5) . ?
C14 C16 1.508(5) . ?
C14 C15 1.516(5) . ?
C20 C25 1.389(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.393(4) . ?
C21 C26 1.512(5) . ?
C22 C23 1.366(5) . ?
C23 C24 1.367(5) . ?
C24 C25 1.393(4) . ?
C25 C29 1.510(4) . ?
C26 C28 1.517(10) . ?
C26 C27' 1.517(14) . ?
C26 C28' 1.533(14) . ?
C26 C27 1.538(8) . ?
C29 C30' 1.512(9) . ?
C29 C30 1.525(13) . ?
C29 C31 1.526(13) . ?
C29 C31' 1.527(10) . ?
S1 O2 1.422(12) . ?
S1 O3 1.456(15) . ?
S1 O1 1.519(11) . ?
S1 C32 1.713(11) . ?
C32 F3 1.293(12) . ?
C32 F2 1.318(13) . ?
C32 F1 1.368(13) . ?
S1' O2' 1.383(14) . ?
S1' O1' 1.399(8) . ?
S1' O3' 1.568(13) . ?
S1' C32' 1.684(10) . ?
C32' F2' 1.296(12) . ?
C32' F3' 1.303(12) . ?
C32' F1' 1.358(12) . ?
S1" O2" 1.394(16) . ?
S1" O1" 1.438(16) . ?
S1" O3" 1.502(18) . ?
S1" C32" 1.703(15) . ?
C32" F3" 1.269(16) . ?
C32" F2" 1.355(16) . ?
C32" F1" 1.363(17) . ?
S2 O5 1.388(15) . ?
S2 O6' 1.409(4) . ?
S2 O5' 1.420(5) . ?
S2 O4' 1.423(4) . ?
S2 O4 1.436(15) . ?
S2 O6 1.514(16) . ?
S2 C33 1.714(14) . ?
S2 C33' 1.799(6) . ?
C33 F6 1.287(15) . ?
C33 F5 1.300(16) . ?
C33 F4 1.339(16) . ?
C33' F4' 1.303(7) . ?
C33' F5' 1.309(7) . ?
C33' F6' 1.315(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C9 108.4(2) . . ?
C8 N1 C11 123.1(2) . . ?
C9 N1 C11 128.4(2) . . ?
C8 N2 C10 107.6(2) . . ?
C8 N2 C14 123.4(2) . . ?
C10 N2 C14 128.9(2) . . ?
C1 N3 C20 124.5(2) . . ?
C1 N3 C19 123.2(2) . . ?
C20 N3 C19 112.3(2) . . ?
N3 C1 C2 128.3(2) . . ?
N3 C1 C8 115.0(2) . . ?
C2 C1 C8 116.7(2) . . ?
C7 C2 C3 117.8(3) . . ?
C7 C2 C1 116.4(3) . . ?
C3 C2 C1 125.8(3) . . ?
C4 C3 C2 120.3(3) . . ?
C5 C4 C3 120.4(4) . . ?
C4 C5 C6 120.4(4) . . ?
C5 C6 C7 120.4(4) . . ?
C6 C7 C2 120.7(3) . . ?
N1 C8 N2 109.4(2) . . ?
N1 C8 C1 125.1(2) . . ?
N2 C8 C1 125.5(2) . . ?
C10 C9 N1 107.1(2) . . ?
C10 C9 C17 127.4(3) . . ?
N1 C9 C17 125.5(3) . . ?
C9 C10 N2 107.6(2) . . ?
C9 C10 C18 127.5(3) . . ?
N2 C10 C18 124.9(3) . . ?
N1 C11 C12 111.2(3) . . ?
N1 C11 C13 111.7(3) . . ?
C12 C11 C13 113.6(3) . . ?
N2 C14 C16 111.7(3) . . ?
N2 C14 C15 111.4(3) . . ?
C16 C14 C15 113.2(3) . . ?
C25 C20 C21 124.1(3) . . ?
C25 C20 N3 118.2(3) . . ?
C21 C20 N3 117.7(3) . . ?
C20 C21 C22 116.6(3) . . ?
C20 C21 C26 123.3(3) . . ?
C22 C21 C26 120.0(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C24 121.2(3) . . ?
C23 C24 C25 121.2(3) . . ?
C20 C25 C24 116.2(3) . . ?
C20 C25 C29 124.1(3) . . ?
C24 C25 C29 119.7(3) . . ?
C21 C26 C28 113.2(10) . . ?
C21 C26 C27' 123.4(15) . . ?
C21 C26 C28' 102.4(18) . . ?
C27' C26 C28' 106.5(17) . . ?
C21 C26 C27 108.0(7) . . ?
C28 C26 C27 110.9(7) . . ?
C25 C29 C30' 111.6(8) . . ?
C25 C29 C30 111.8(13) . . ?
C25 C29 C31 106.5(19) . . ?
C30 C29 C31 108.9(17) . . ?
C25 C29 C31' 114.4(12) . . ?
C30' C29 C31' 110.0(10) . . ?
O2 S1 O3 119.1(10) . . ?
O2 S1 O1 114.0(10) . . ?
O3 S1 O1 111.9(8) . . ?
O2 S1 C32 103.3(8) . . ?
O3 S1 C32 103.8(10) . . ?
O1 S1 C32 102.1(7) . . ?
F3 C32 F2 111.6(12) . . ?
F3 C32 F1 99.4(11) . . ?
F2 C32 F1 94.0(9) . . ?
F3 C32 S1 114.2(9) . . ?
F2 C32 S1 121.4(11) . . ?
F1 C32 S1 112.1(9) . . ?
O2' S1' O1' 123.8(9) . . ?
O2' S1' O3' 111.3(11) . . ?
O1' S1' O3' 105.5(7) . . ?
O2' S1' C32' 108.1(9) . . ?
O1' S1' C32' 103.2(6) . . ?
O3' S1' C32' 102.8(7) . . ?
F2' C32' F3' 106.2(12) . . ?
F2' C32' F1' 102.8(11) . . ?
F3' C32' F1' 98.9(10) . . ?
F2' C32' S1' 115.7(9) . . ?
F3' C32' S1' 114.1(9) . . ?
F1' C32' S1' 117.0(9) . . ?
O2" S1" O1" 115.1(17) . . ?
O2" S1" O3" 113.2(17) . . ?
O1" S1" O3" 107.3(18) . . ?
O2" S1" C32" 112.0(15) . . ?
O1" S1" C32" 104.9(16) . . ?
O3" S1" C32" 103.4(16) . . ?
F3" C32" F2" 108.7(19) . . ?
F3" C32" F1" 104(2) . . ?
F2" C32" F1" 88.1(17) . . ?
F3" C32" S1" 127(2) . . ?
F2" C32" S1" 106.6(18) . . ?
F1" C32" S1" 115.8(17) . . ?
O6' S2 O5' 115.8(3) . . ?
O6' S2 O4' 115.2(3) . . ?
O5' S2 O4' 113.7(4) . . ?
O5 S2 O4 120.3(16) . . ?
O5 S2 O6 114.0(15) . . ?
O4 S2 O6 109.4(14) . . ?
O5 S2 C33 107.3(11) . . ?
O4 S2 C33 103.9(15) . . ?
O6 S2 C33 99.2(10) . . ?
O6' S2 C33' 103.8(3) . . ?
O5' S2 C33' 103.3(3) . . ?
O4' S2 C33' 102.7(4) . . ?
F6 C33 F5 113.4(19) . . ?
F6 C33 F4 104.9(18) . . ?
F5 C33 F4 100.3(17) . . ?
F6 C33 S2 109.4(14) . . ?
F5 C33 S2 111.7(14) . . ?
F4 C33 S2 116.8(15) . . ?
F4' C33' F5' 108.6(6) . . ?
F4' C33' F6' 103.9(5) . . ?
F5' C33' F6' 104.5(6) . . ?
F4' C33' S2 113.3(5) . . ?
F5' C33' S2 111.2(4) . . ?
F6' C33' S2 114.6(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
C20 N3 C1 C2 0.5(5) . . . . ?
C19 N3 C1 C2 -179.9(3) . . . . ?
C20 N3 C1 C8 -179.3(2) . . . . ?
C19 N3 C1 C8 0.3(4) . . . . ?
N3 C1 C2 C7 -175.5(3) . . . . ?
C8 C1 C2 C7 4.3(4) . . . . ?
N3 C1 C2 C3 4.9(5) . . . . ?
C8 C1 C2 C3 -175.2(3) . . . . ?
C7 C2 C3 C4 0.6(6) . . . . ?
C1 C2 C3 C4 -179.8(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C5 C6 C7 C2 1.4(6) . . . . ?
C3 C2 C7 C6 -1.2(5) . . . . ?
C1 C2 C7 C6 179.2(3) . . . . ?
C9 N1 C8 N2 -0.4(3) . . . . ?
C11 N1 C8 N2 176.7(2) . . . . ?
C9 N1 C8 C1 176.3(2) . . . . ?
C11 N1 C8 C1 -6.6(4) . . . . ?
C10 N2 C8 N1 0.7(3) . . . . ?
C14 N2 C8 N1 -176.0(2) . . . . ?
C10 N2 C8 C1 -176.0(2) . . . . ?
C14 N2 C8 C1 7.4(4) . . . . ?
N3 C1 C8 N1 -87.7(3) . . . . ?
C2 C1 C8 N1 92.5(3) . . . . ?
N3 C1 C8 N2 88.4(3) . . . . ?
C2 C1 C8 N2 -91.4(3) . . . . ?
C8 N1 C9 C10 -0.1(3) . . . . ?
C11 N1 C9 C10 -177.0(3) . . . . ?
C8 N1 C9 C17 -179.3(3) . . . . ?
C11 N1 C9 C17 3.8(4) . . . . ?
N1 C9 C10 N2 0.5(3) . . . . ?
C17 C9 C10 N2 179.7(3) . . . . ?
N1 C9 C10 C18 -178.3(3) . . . . ?
C17 C9 C10 C18 1.0(5) . . . . ?
C8 N2 C10 C9 -0.7(3) . . . . ?
C14 N2 C10 C9 175.7(3) . . . . ?
C8 N2 C10 C18 178.1(3) . . . . ?
C14 N2 C10 C18 -5.5(5) . . . . ?
C8 N1 C11 C12 -112.4(3) . . . . ?
C9 N1 C11 C12 64.0(4) . . . . ?
C8 N1 C11 C13 119.4(3) . . . . ?
C9 N1 C11 C13 -64.1(4) . . . . ?
C8 N2 C14 C16 -114.2(3) . . . . ?
C10 N2 C14 C16 69.9(4) . . . . ?
C8 N2 C14 C15 118.1(3) . . . . ?
C10 N2 C14 C15 -57.8(4) . . . . ?
C1 N3 C20 C25 -93.4(3) . . . . ?
C19 N3 C20 C25 86.9(3) . . . . ?
C1 N3 C20 C21 89.6(4) . . . . ?
C19 N3 C20 C21 -90.1(3) . . . . ?
C25 C20 C21 C22 3.3(5) . . . . ?
N3 C20 C21 C22 -179.9(3) . . . . ?
C25 C20 C21 C26 -174.0(3) . . . . ?
N3 C20 C21 C26 2.8(5) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C26 C21 C22 C23 176.5(4) . . . . ?
C21 C22 C23 C24 -1.6(6) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C21 C20 C25 C24 -3.0(5) . . . . ?
N3 C20 C25 C24 -179.8(2) . . . . ?
C21 C20 C25 C29 177.0(3) . . . . ?
N3 C20 C25 C29 0.2(4) . . . . ?
C23 C24 C25 C20 0.3(5) . . . . ?
C23 C24 C25 C29 -179.7(3) . . . . ?
C20 C21 C26 C28 -121.4(11) . . . . ?
C22 C21 C26 C28 61.4(11) . . . . ?
C20 C21 C26 C27' 135(2) . . . . ?
C22 C21 C26 C27' -42(2) . . . . ?
C20 C21 C26 C28' -105(2) . . . . ?
C22 C21 C26 C28' 78(2) . . . . ?
C20 C21 C26 C27 115.4(8) . . . . ?
C22 C21 C26 C27 -61.8(8) . . . . ?
C20 C25 C29 C30' 109.8(15) . . . . ?
C24 C25 C29 C30' -70.2(15) . . . . ?
C20 C25 C29 C30 127.7(13) . . . . ?
C24 C25 C29 C30 -52.3(13) . . . . ?
C20 C25 C29 C31 -113(2) . . . . ?
C24 C25 C29 C31 67(2) . . . . ?
C20 C25 C29 C31' -124.4(14) . . . . ?
C24 C25 C29 C31' 55.5(14) . . . . ?
O2 S1 C32 F3 -180.0(14) . . . . ?
O3 S1 C32 F3 -55.1(14) . . . . ?
O1 S1 C32 F3 61.4(13) . . . . ?
O2 S1 C32 F2 -41.7(15) . . . . ?
O3 S1 C32 F2 83.3(14) . . . . ?
O1 S1 C32 F2 -160.3(12) . . . . ?
O2 S1 C32 F1 68.0(14) . . . . ?
O3 S1 C32 F1 -167.1(11) . . . . ?
O1 S1 C32 F1 -50.6(11) . . . . ?
O2' S1' C32' F2' -163.2(14) . . . . ?
O1' S1' C32' F2' 64.2(13) . . . . ?
O3' S1' C32' F2' -45.4(14) . . . . ?
O2' S1' C32' F3' 73.0(14) . . . . ?
O1' S1' C32' F3' -59.6(11) . . . . ?
O3' S1' C32' F3' -169.2(11) . . . . ?
O2' S1' C32' F1' -41.7(15) . . . . ?
O1' S1' C32' F1' -174.4(11) . . . . ?
O3' S1' C32' F1' 76.0(13) . . . . ?
O2" S1" C32" F3" 69(3) . . . . ?
O1" S1" C32" F3" -166(3) . . . . ?
O3" S1" C32" F3" -53(3) . . . . ?
O2" S1" C32" F2" -162(2) . . . . ?
O1" S1" C32" F2" -36(2) . . . . ?
O3" S1" C32" F2" 76(2) . . . . ?
O2" S1" C32" F1" -66(2) . . . . ?
O1" S1" C32" F1" 60(2) . . . . ?
O3" S1" C32" F1" 172(2) . . . . ?
O5 S2 C33 F6 73(2) . . . . ?
O4 S2 C33 F6 -56(2) . . . . ?
O6 S2 C33 F6 -168.4(19) . . . . ?
O5 S2 C33 F5 -54(2) . . . . ?
O4 S2 C33 F5 177.9(19) . . . . ?
O6 S2 C33 F5 65.2(19) . . . . ?
O5 S2 C33 F4 -168(2) . . . . ?
O4 S2 C33 F4 63(2) . . . . ?
O6 S2 C33 F4 -49(2) . . . . ?
O6' S2 C33' F4' 64.1(6) . . . . ?
O5' S2 C33' F4' -57.2(6) . . . . ?
O4' S2 C33' F4' -175.6(5) . . . . ?
O6' S2 C33' F5' -58.5(6) . . . . ?
O5' S2 C33' F5' -179.8(5) . . . . ?
O4' S2 C33' F5' 61.8(6) . . . . ?
O6' S2 C33' F6' -176.8(5) . . . . ?
O5' S2 C33' F6' 61.9(6) . . . . ?
O4' S2 C33' F6' -56.5(6) . . . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.251
_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_AJ2143
_database_code_depnum_ccdc_archive 'CCDC 2249367'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2023-08-30 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         'C19 H22 Br N'
_chemical_formula_sum            'C19 H22 Br N'
_chemical_formula_weight         344.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.2659(7)
_cell_length_b                   10.231(2)
_cell_length_c                   24.4748(15)
_cell_angle_alpha                91.557(13)
_cell_angle_beta                 97.622(7)
_cell_angle_gamma                90.170(13)
_cell_volume                     1802.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    3807
_cell_measurement_theta_min      3.2050
_cell_measurement_theta_max      25.5240

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.762
_exptl_crystal_size_mid          0.760
_exptl_crystal_size_min          0.572
_exptl_absorpt_coefficient_mu    2.275
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40947
_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            19467
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.828
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             7171
_reflns_number_gt                5249
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'

_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)+(0.0308P)²+0.9559P] 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         7171
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Br1 Br -0.34790(5) 0.52795(3) 0.44789(2) 0.07224(13) Uani 1 1 d . . . . .
N1 N 0.3107(3) 0.9241(2) 0.35553(9) 0.0453(5) Uani 1 1 d . . . . .
C1 C 0.1357(4) 0.9307(2) 0.35053(11) 0.0454(6) Uani 1 1 d . . . . .
H1 H 0.075940 1.000633 0.331539 0.055 Uiso 1 1 calc R U . . .
C2 C 0.0228(3) 0.8314(2) 0.37373(10) 0.0421(6) Uani 1 1 d . . . . .
C3 C -0.1687(4) 0.8384(3) 0.36218(12) 0.0506(6) Uani 1 1 d . . . . .
H3 H -0.223527 0.904481 0.339634 0.061 Uiso 1 1 calc R U . . .
C4 C -0.2799(4) 0.7479(3) 0.38390(12) 0.0540(7) Uani 1 1 d . . . . .
H4 H -0.409965 0.752598 0.376447 0.065 Uiso 1 1 calc R U . . .
C5 C -0.1967(4) 0.6504(3) 0.41673(11) 0.0494(6) Uani 1 1 d . . . . .
C6 C -0.0062(4) 0.6393(3) 0.42812(11) 0.0517(6) Uani 1 1 d . . . . .
H6 H 0.047596 0.571639 0.449958 0.062 Uiso 1 1 calc R U . . .
C7 C 0.1035(4) 0.7304(3) 0.40651(11) 0.0476(6) Uani 1 1 d . . . . .
H7 H 0.233510 0.724702 0.413840 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4114(3) 1.0210(2) 0.33022(11) 0.0438(6) Uani 1 1 d . . . . .
C9 C 0.5348(4) 1.0996(3) 0.36534(12) 0.0516(6) Uani 1 1 d . . . . .
C10 C 0.6430(4) 1.1887(3) 0.34153(14) 0.0631(8) Uani 1 1 d . . . . .
H10 H 0.724459 1.244482 0.364471 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6338(4) 1.1972(3) 0.28519(14) 0.0684(9) Uani 1 1 d . . . . .
H11 H 0.708393 1.258177 0.270052 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5162(4) 1.1170(3) 0.25143(13) 0.0608(8) Uani 1 1 d . . . . .
H12 H 0.512197 1.122236 0.213007 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4016(3) 1.0275(3) 0.27282(11) 0.0482(6) Uani 1 1 d . . . . .
C14 C 0.5426(5) 1.0882(3) 0.42736(13) 0.0663(8) Uani 1 1 d . . . . .
H14 H 0.509116 0.996905 0.434397 0.080 Uiso 1 1 calc R U . . .
C15 C 0.7354(6) 1.1151(4) 0.45929(16) 0.0955(13) Uani 1 1 d . . . . .
H15A H 0.767446 1.206530 0.456487 0.143 Uiso 1 1 calc R U . . .
H15B H 0.826163 1.060969 0.443861 0.143 Uiso 1 1 calc R U . . .
H15C H 0.734691 1.094737 0.497739 0.143 Uiso 1 1 calc R U . . .
C16 C 0.3953(6) 1.1753(4) 0.44725(16) 0.0894(12) Uani 1 1 d . . . . .
H16A H 0.420120 1.265555 0.439270 0.134 Uiso 1 1 calc R U . . .
H16B H 0.397345 1.166831 0.486705 0.134 Uiso 1 1 calc R U . . .
H16C H 0.274120 1.149369 0.428511 0.134 Uiso 1 1 calc R U . . .
C17 C 0.2709(4) 0.9435(3) 0.23367(12) 0.0564(7) Uani 1 1 d . . . . .
H17 H 0.214430 0.878077 0.255560 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3699(6) 0.8711(4) 0.19207(17) 0.0937(12) Uani 1 1 d . . . . .
H18A H 0.426439 0.933374 0.170047 0.141 Uiso 1 1 calc R U . . .
H18B H 0.281638 0.816788 0.168256 0.141 Uiso 1 1 calc R U . . .
H18C H 0.465375 0.816515 0.211063 0.141 Uiso 1 1 calc R U . . .
C19 C 0.1129(5) 1.0261(4) 0.20397(16) 0.0839(11) Uani 1 1 d . . . . .
H19A H 0.165042 1.092014 0.182613 0.126 Uiso 1 1 calc R U . . .
H19B H 0.045214 1.068476 0.231044 0.126 Uiso 1 1 calc R U . . .
H19C H 0.029173 0.969902 0.179571 0.126 Uiso 1 1 calc R U . . .
Br2 Br 0.84795(5) 0.02794(3) 0.05208(2) 0.07257(13) Uani 1 1 d . . . . .
N2 N 0.1896(3) 0.4239(2) 0.14454(9) 0.0459(5) Uani 1 1 d . . . . .
C20 C 0.3645(4) 0.4304(2) 0.14944(11) 0.0456(6) Uani 1 1 d . . . . .
H20 H 0.424707 0.502402 0.168894 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4768(3) 0.3314(2) 0.12626(10) 0.0430(6) Uani 1 1 d . . . . .
C22 C 0.6688(4) 0.3384(3) 0.13770(12) 0.0513(7) Uani 1 1 d . . . . .
H22 H 0.723715 0.406591 0.160819 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7803(4) 0.2482(3) 0.11608(12) 0.0545(7) Uani 1 1 d . . . . .
H23 H 0.910348 0.253934 0.123812 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6975(4) 0.1509(3) 0.08340(11) 0.0480(6) Uani 1 1 d . . . . .
C25 C 0.5056(4) 0.1394(3) 0.07191(11) 0.0519(7) Uani 1 1 d . . . . .
H25 H 0.451553 0.069780 0.049468 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3966(4) 0.2301(3) 0.09353(11) 0.0485(6) Uani 1 1 d . . . . .
H26 H 0.266647 0.223349 0.086014 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0881(3) 0.5209(2) 0.16964(11) 0.0447(6) Uani 1 1 d . . . . .
C28 C -0.0351(4) 0.5995(3) 0.13473(12) 0.0509(6) Uani 1 1 d . . . . .
C29 C -0.1431(4) 0.6888(3) 0.15846(14) 0.0641(8) Uani 1 1 d . . . . .
H29 H -0.222857 0.743944 0.136268 0.077 Uiso 1 1 calc R U . . .
C30 C -0.1338(4) 0.6970(3) 0.21483(15) 0.0690(9) Uani 1 1 d . . . . .
H30 H -0.208054 0.758090 0.231030 0.083 Uiso 1 1 calc R U . . .
C31 C -0.0165(4) 0.6165(3) 0.24843(13) 0.0621(8) Uani 1 1 d . . . . .
H31 H -0.015697 0.623469 0.286834 0.074 Uiso 1 1 calc R U . . .
C32 C 0.0983(4) 0.5272(3) 0.22732(11) 0.0492(6) Uani 1 1 d . . . . .
C33 C -0.0427(5) 0.5883(3) 0.07262(13) 0.0650(8) Uani 1 1 d . . . . .
H33 H -0.011121 0.496834 0.063592 0.078 Uiso 1 1 calc R U . . .
C34 C -0.2350(6) 0.6147(4) 0.04084(16) 0.0962(13) Uani 1 1 d . . . . .
H34A H -0.327716 0.562950 0.055746 0.144 Uiso 1 1 calc R U . . .
H34B H -0.235052 0.591170 0.002179 0.144 Uiso 1 1 calc R U . . .
H34C H -0.263864 0.706810 0.044504 0.144 Uiso 1 1 calc R U . . .
C35 C 0.1036(6) 0.6751(4) 0.05268(16) 0.0898(12) Uani 1 1 d . . . . .
H35A H 0.080433 0.765672 0.062148 0.135 Uiso 1 1 calc R U . . .
H35B H 0.098006 0.664513 0.012986 0.135 Uiso 1 1 calc R U . . .
H35C H 0.225718 0.650390 0.070187 0.135 Uiso 1 1 calc R U . . .
C36 C 0.2285(4) 0.4432(3) 0.26623(12) 0.0568(7) Uani 1 1 d . . . . .
H36 H 0.283189 0.376553 0.243231 0.068 Uiso 1 1 calc R U . . .
C37 C 0.3875(5) 0.5262(4) 0.29579(16) 0.0857(11) Uani 1 1 d . . . . .
H37A H 0.338184 0.593648 0.318264 0.129 Uiso 1 1 calc R U . . .
H37B H 0.454338 0.566461 0.268805 0.129 Uiso 1 1 calc R U . . .
H37C H 0.471305 0.471181 0.319144 0.129 Uiso 1 1 calc R U . . .
C38 C 0.1312(6) 0.3709(4) 0.30796(17) 0.0925(12) Uani 1 1 d . . . . .
H38A H 0.219748 0.315573 0.329512 0.139 Uiso 1 1 calc R U . . .
H38B H 0.031460 0.317407 0.288683 0.139 Uiso 1 1 calc R U . . .
H38C H 0.080609 0.433740 0.332260 0.139 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
Br1 C5 1.904(2) . ?
N1 C1 1.263(3) . ?
N1 C8 1.433(3) . ?
C1 C2 1.475(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.407(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.381(4) . ?
C6 C7 1.385(4) . ?
C8 C9 1.394(4) . ?
C8 C13 1.401(4) . ?
C9 C10 1.391(4) . ?
C9 C14 1.519(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.363(4) . ?
C12 C13 1.394(4) . ?
C13 C17 1.506(4) . ?
C14 C16 1.516(5) . ?
C14 C15 1.531(5) . ?
C17 C18 1.503(5) . ?
C17 C19 1.542(4) . ?
Br2 C24 1.883(3) . ?
N2 C20 1.262(3) . ?
N2 C27 1.413(3) . ?
C20 C21 1.453(4) . ?
C21 C26 1.371(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.371(4) . ?
C23 C24 1.348(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.363(4) . ?
C27 C32 1.403(4) . ?
C27 C28 1.420(4) . ?
C28 C29 1.373(4) . ?
C28 C33 1.515(4) . ?
C29 C30 1.373(5) . ?
C30 C31 1.391(5) . ?
C31 C32 1.376(4) . ?
C32 C36 1.533(4) . ?
C33 C35 1.521(5) . ?
C33 C34 1.535(5) . ?
C36 C37 1.522(4) . ?
C36 C38 1.523(5) . ?

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 C8 118.8(2) . . ?
N1 C1 C2 121.7(2) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 118.3(2) . . ?
C7 C2 C1 122.1(2) . . ?
C2 C3 C4 120.1(3) . . ?
C5 C4 C3 119.2(2) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 Br1 118.4(2) . . ?
C4 C5 Br1 119.5(2) . . ?
C5 C6 C7 118.2(3) . . ?
C6 C7 C2 120.8(2) . . ?
C9 C8 C13 121.3(2) . . ?
C9 C8 N1 116.7(2) . . ?
C13 C8 N1 121.7(2) . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 C14 122.6(3) . . ?
C8 C9 C14 119.6(2) . . ?
C11 C10 C9 121.6(3) . . ?
C12 C11 C10 119.8(3) . . ?
C11 C12 C13 121.2(3) . . ?
C12 C13 C8 118.2(2) . . ?
C12 C13 C17 119.1(3) . . ?
C8 C13 C17 122.7(2) . . ?
C16 C14 C9 109.0(3) . . ?
C16 C14 C15 112.3(3) . . ?
C9 C14 C15 113.8(3) . . ?
C18 C17 C13 112.0(3) . . ?
C18 C17 C19 110.0(3) . . ?
C13 C17 C19 110.9(3) . . ?
C20 N2 C27 120.2(2) . . ?
N2 C20 C21 122.7(2) . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 C20 121.3(2) . . ?
C22 C21 C20 119.5(2) . . ?
C23 C22 C21 121.6(2) . . ?
C24 C23 C22 117.9(3) . . ?
C23 C24 C25 122.1(2) . . ?
C23 C24 Br2 118.6(2) . . ?
C25 C24 Br2 119.2(2) . . ?
C26 C25 C24 119.3(2) . . ?
C25 C26 C21 119.9(2) . . ?
C32 C27 N2 119.3(2) . . ?
C32 C27 C28 122.6(2) . . ?
N2 C27 C28 117.8(2) . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 C33 120.6(3) . . ?
C27 C28 C33 120.7(2) . . ?
C30 C29 C28 119.5(3) . . ?
C29 C30 C31 121.2(3) . . ?
C32 C31 C30 122.2(3) . . ?
C31 C32 C27 115.8(3) . . ?
C31 C32 C36 120.1(3) . . ?
C27 C32 C36 124.0(2) . . ?
C28 C33 C35 111.0(3) . . ?
C28 C33 C34 114.1(3) . . ?
C35 C33 C34 110.6(3) . . ?
C37 C36 C38 110.1(3) . . ?
C37 C36 C32 110.4(3) . . ?
C38 C36 C32 113.9(3) . . ?

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
C8 N1 C1 C2 177.7(2) . . . . ?
N1 C1 C2 C3 -174.1(2) . . . . ?
N1 C1 C2 C7 5.4(4) . . . . ?
C7 C2 C3 C4 1.4(4) . . . . ?
C1 C2 C3 C4 -179.1(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 Br1 178.8(2) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
Br1 C5 C6 C7 -178.4(2) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C1 C2 C7 C6 179.4(2) . . . . ?
C1 N1 C8 C9 117.9(3) . . . . ?
C1 N1 C8 C13 -68.7(3) . . . . ?
C13 C8 C9 C10 2.5(4) . . . . ?
N1 C8 C9 C10 175.9(3) . . . . ?
C13 C8 C9 C14 -179.2(3) . . . . ?
N1 C8 C9 C14 -5.8(4) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C14 C9 C10 C11 179.9(3) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C11 C12 C13 C8 -0.5(5) . . . . ?
C11 C12 C13 C17 178.5(3) . . . . ?
C9 C8 C13 C12 -1.4(4) . . . . ?
N1 C8 C13 C12 -174.4(2) . . . . ?
C9 C8 C13 C17 179.7(3) . . . . ?
N1 C8 C13 C17 6.6(4) . . . . ?
C10 C9 C14 C16 92.5(4) . . . . ?
C8 C9 C14 C16 -85.7(3) . . . . ?
C10 C9 C14 C15 -33.6(4) . . . . ?
C8 C9 C14 C15 148.2(3) . . . . ?
C12 C13 C17 C18 53.5(4) . . . . ?
C8 C13 C17 C18 -127.6(3) . . . . ?
C12 C13 C17 C19 -69.9(4) . . . . ?
C8 C13 C17 C19 109.1(3) . . . . ?
C27 N2 C20 C21 177.8(2) . . . . ?
N2 C20 C21 C26 5.6(4) . . . . ?
N2 C20 C21 C22 -173.9(3) . . . . ?
C26 C21 C22 C23 1.5(4) . . . . ?
C20 C21 C22 C23 -179.0(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C22 C23 C24 Br2 178.8(2) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
Br2 C24 C25 C26 -178.5(2) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
C22 C21 C26 C25 -1.2(4) . . . . ?
C20 C21 C26 C25 179.3(2) . . . . ?
C20 N2 C27 C32 -69.8(3) . . . . ?
C20 N2 C27 C28 116.5(3) . . . . ?
C32 C27 C28 C29 2.6(4) . . . . ?
N2 C27 C28 C29 176.1(3) . . . . ?
C32 C27 C28 C33 -179.3(3) . . . . ?
N2 C27 C28 C33 -5.9(4) . . . . ?
C27 C28 C29 C30 -2.0(4) . . . . ?
C33 C28 C29 C30 179.9(3) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C30 C31 C32 C27 -0.8(4) . . . . ?
C30 C31 C32 C36 178.5(3) . . . . ?
N2 C27 C32 C31 -174.6(2) . . . . ?
C28 C27 C32 C31 -1.2(4) . . . . ?
N2 C27 C32 C36 6.2(4) . . . . ?
C28 C27 C32 C36 179.6(2) . . . . ?
C29 C28 C33 C35 92.1(4) . . . . ?
C27 C28 C33 C35 -85.9(3) . . . . ?
C29 C28 C33 C34 -33.7(4) . . . . ?
C27 C28 C33 C34 148.3(3) . . . . ?
C31 C32 C36 C37 -72.1(4) . . . . ?
C27 C32 C36 C37 107.1(3) . . . . ?
C31 C32 C36 C38 52.3(4) . . . . ?
C27 C32 C36 C38 -128.5(3) . . . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_NC37
_database_code_depnum_ccdc_archive 'CCDC 2249369'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2023-08-30 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         'C38 H47 B N , C F3 O3 S [+ 2 (C2 H3 N)]'
_chemical_formula_sum            'C39 H47 B F3 N O3 S'
_chemical_formula_weight         677.64

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'
B B 0.0013 0.0007 '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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

_cell_length_a                   27.406(4)
_cell_length_b                   27.406(4)
_cell_length_c                   11.871(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8916(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    102364
_cell_measurement_theta_min      3.7
_cell_measurement_theta_max      59.2

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.201
_exptl_absorpt_coefficient_mu    0.116
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_process_details   'face indexed'
_exptl_absorpt_special_details   
;
programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
;

_diffrn_ambient_temperature      293(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            65686
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7877
_reflns_number_gt                4031
_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       'X-Area (Stoe & Cie, 2010).'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2010).'
_computing_data_reduction        'X-Area (Stoe & Cie, 2010).'
_computing_structure_solution    'SHELXT-2018 (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, 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)+(0.0775P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7877
_refine_ls_number_parameters     651
_refine_ls_number_restraints     1483
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.911
_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 0.17584(7) 0.66109(7) 0.71748(15) 0.0394(5) Uani 1 1 d . . . . .
C1 C 0.19332(9) 0.63102(9) 0.64495(18) 0.0423(6) Uani 1 1 d . . . . .
H1 H 0.214418 0.644418 0.591951 0.051 Uiso 1 1 calc R U . . .
C2 C 0.18468(9) 0.57923(9) 0.63452(18) 0.0426(6) Uani 1 1 d . . . . .
C3 C 0.14457(10) 0.55377(10) 0.6756(2) 0.0536(7) Uani 1 1 d . . . . .
H3 H 0.120117 0.570094 0.714740 0.064 Uiso 1 1 calc R U . . .
C4 C 0.14129(10) 0.50417(10) 0.6579(2) 0.0621(8) Uani 1 1 d . . . . .
H4 H 0.114322 0.487472 0.685774 0.074 Uiso 1 1 calc R U . . .
C5 C 0.17717(10) 0.47806(10) 0.5994(2) 0.0579(7) Uani 1 1 d D . . . .
C6 C 0.21670(10) 0.50469(10) 0.5598(2) 0.0574(7) Uani 1 1 d . . . . .
H6 H 0.241337 0.488482 0.520994 0.069 Uiso 1 1 calc R U . . .
C7 C 0.22064(10) 0.55414(10) 0.57583(19) 0.0506(7) Uani 1 1 d . . . . .
H7 H 0.247450 0.570884 0.547346 0.061 Uiso 1 1 calc R U . . .
C8 C 0.19169(10) 0.71247(9) 0.7182(2) 0.0519(7) Uani 1 1 d . . . . .
H8A H 0.211226 0.718484 0.783885 0.078 Uiso 1 1 calc R U . . .
H8B H 0.163572 0.733360 0.719411 0.078 Uiso 1 1 calc R U . . .
H8C H 0.210586 0.719039 0.651837 0.078 Uiso 1 1 calc R U . . .
C9 C 0.14339(8) 0.64696(9) 0.80998(17) 0.0385(6) Uani 1 1 d . . . . .
C10 C 0.16468(9) 0.62453(9) 0.90310(19) 0.0426(6) Uani 1 1 d . . . . .
C11 C 0.13328(11) 0.61169(10) 0.9899(2) 0.0544(7) Uani 1 1 d . . . . .
H11 H 0.145860 0.596441 1.053569 0.065 Uiso 1 1 calc R U . . .
C12 C 0.08415(11) 0.62093(11) 0.9841(2) 0.0608(8) Uani 1 1 d . . . . .
H12 H 0.063885 0.611687 1.043224 0.073 Uiso 1 1 calc R U . . .
C13 C 0.06471(10) 0.64388(10) 0.8909(2) 0.0530(7) Uani 1 1 d . . . . .
H13 H 0.031368 0.650071 0.888160 0.064 Uiso 1 1 calc R U . . .
C14 C 0.09403(9) 0.65792(9) 0.80110(18) 0.0431(6) Uani 1 1 d . . . . .
C15 C 0.21888(9) 0.61487(10) 0.9140(2) 0.0501(7) Uani 1 1 d . . . . .
H15 H 0.234463 0.624546 0.843122 0.060 Uiso 1 1 calc R U . . .
C16 C 0.22970(11) 0.56095(11) 0.9333(2) 0.0721(9) Uani 1 1 d . . . . .
H16A H 0.215780 0.550845 1.003746 0.108 Uiso 1 1 calc R U . . .
H16B H 0.264369 0.555980 0.935072 0.108 Uiso 1 1 calc R U . . .
H16C H 0.215773 0.542075 0.873245 0.108 Uiso 1 1 calc R U . . .
C17 C 0.24057(11) 0.64591(11) 1.0078(2) 0.0673(8) Uani 1 1 d . . . . .
H17A H 0.235545 0.679810 0.991071 0.101 Uiso 1 1 calc R U . . .
H17B H 0.274909 0.639481 1.013699 0.101 Uiso 1 1 calc R U . . .
H17C H 0.224931 0.638017 1.077849 0.101 Uiso 1 1 calc R U . . .
C18 C 0.07138(9) 0.68357(11) 0.7006(2) 0.0554(7) Uani 1 1 d . . . . .
H18 H 0.097372 0.690828 0.646447 0.067 Uiso 1 1 calc R U . . .
C19 C 0.04768(11) 0.73178(12) 0.7357(2) 0.0711(9) Uani 1 1 d . . . . .
H19A H 0.034794 0.747905 0.670387 0.107 Uiso 1 1 calc R U . . .
H19B H 0.071655 0.752289 0.770866 0.107 Uiso 1 1 calc R U . . .
H19C H 0.021714 0.725399 0.787983 0.107 Uiso 1 1 calc R U . . .
C20 C 0.03427(12) 0.65047(14) 0.6431(2) 0.0889(11) Uani 1 1 d . . . . .
H20A H 0.049510 0.620052 0.623896 0.133 Uiso 1 1 calc R U . . .
H20B H 0.022464 0.665979 0.575952 0.133 Uiso 1 1 calc R U . . .
H20C H 0.007477 0.644531 0.693389 0.133 Uiso 1 1 calc R U . . .
B1 B 0.1727(4) 0.4234(2) 0.5570(8) 0.056(2) Uani 0.560(6) 1 d D U P A 1
C21 C 0.1395(3) 0.3920(4) 0.6342(7) 0.0602(19) Uani 0.560(6) 1 d D U P A 1
C22 C 0.1463(3) 0.3903(4) 0.7505(8) 0.065(2) Uani 0.560(6) 1 d D U P A 1
C23 C 0.1129(3) 0.3664(3) 0.8234(7) 0.0718(19) Uani 0.560(6) 1 d D U P A 1
H23 H 0.118726 0.364773 0.900519 0.086 Uiso 0.560(6) 1 calc R U P A 1
C24 C 0.0713(5) 0.3455(6) 0.7767(9) 0.068(3) Uani 0.560(6) 1 d D U P A 1
C25 C 0.0650(3) 0.3465(3) 0.6612(8) 0.0725(18) Uani 0.560(6) 1 d D U P A 1
H25 H 0.037317 0.332101 0.630444 0.087 Uiso 0.560(6) 1 calc R U P A 1
C26 C 0.0983(3) 0.3681(3) 0.5902(8) 0.0597(19) Uani 0.560(6) 1 d D U P A 1
C27 C 0.1910(5) 0.4114(5) 0.8114(10) 0.080(3) Uani 0.560(6) 1 d D U P A 1
H27A H 0.180939 0.437313 0.860508 0.119 Uiso 0.560(6) 1 calc R U P A 1
H27B H 0.213742 0.423770 0.756934 0.119 Uiso 0.560(6) 1 calc R U P A 1
H27C H 0.206394 0.386143 0.854949 0.119 Uiso 0.560(6) 1 calc R U P A 1
C28 C 0.0340(3) 0.3216(3) 0.8534(9) 0.104(3) Uani 0.560(6) 1 d D U P A 1
H28A H 0.013400 0.300414 0.809848 0.156 Uiso 0.560(6) 1 calc R U P A 1
H28B H 0.014374 0.346322 0.888601 0.156 Uiso 0.560(6) 1 calc R U P A 1
H28C H 0.050481 0.302956 0.910233 0.156 Uiso 0.560(6) 1 calc R U P A 1
C29 C 0.0881(3) 0.3675(3) 0.4639(7) 0.085(2) Uani 0.560(6) 1 d D U P A 1
H29A H 0.071857 0.337655 0.444258 0.128 Uiso 0.560(6) 1 calc R U P A 1
H29B H 0.118268 0.369840 0.423313 0.128 Uiso 0.560(6) 1 calc R U P A 1
H29C H 0.067588 0.394697 0.444701 0.128 Uiso 0.560(6) 1 calc R U P A 1
C30 C 0.2002(3) 0.4065(3) 0.4480(7) 0.058(2) Uani 0.560(6) 1 d D U P A 1
C31 C 0.2370(3) 0.3718(3) 0.4535(7) 0.066(2) Uani 0.560(6) 1 d D U P A 1
C32 C 0.2639(3) 0.3595(4) 0.3606(8) 0.082(3) Uani 0.560(6) 1 d D U P A 1
H32 H 0.287553 0.335360 0.366474 0.099 Uiso 0.560(6) 1 calc R U P A 1
C33 C 0.2564(3) 0.3825(3) 0.2573(7) 0.093(2) Uani 0.560(6) 1 d D U P A 1
C34 C 0.2194(3) 0.4158(3) 0.2488(6) 0.081(2) Uani 0.560(6) 1 d D U P A 1
H34 H 0.212647 0.430179 0.179561 0.097 Uiso 0.560(6) 1 calc R U P A 1
C35 C 0.1915(3) 0.4286(3) 0.3430(6) 0.065(2) Uani 0.560(6) 1 d D U P A 1
C36 C 0.2491(4) 0.3482(3) 0.5649(8) 0.072(2) Uani 0.560(6) 1 d D U P A 1
H36A H 0.267266 0.318738 0.551871 0.108 Uiso 0.560(6) 1 calc R U P A 1
H36B H 0.219438 0.340492 0.604078 0.108 Uiso 0.560(6) 1 calc R U P A 1
H36C H 0.268266 0.370197 0.609501 0.108 Uiso 0.560(6) 1 calc R U P A 1
C37 C 0.2873(4) 0.3697(4) 0.1547(7) 0.140(4) Uani 0.560(6) 1 d D U P A 1
H37A H 0.266435 0.358670 0.094880 0.209 Uiso 0.560(6) 1 calc R U P A 1
H37B H 0.309902 0.344305 0.174065 0.209 Uiso 0.560(6) 1 calc R U P A 1
H37C H 0.304944 0.398066 0.130424 0.209 Uiso 0.560(6) 1 calc R U P A 1
C38 C 0.1525(4) 0.4668(4) 0.3247(10) 0.086(3) Uani 0.560(6) 1 d D U P A 1
H38A H 0.127870 0.463699 0.381753 0.128 Uiso 0.560(6) 1 calc R U P A 1
H38B H 0.137989 0.462328 0.251811 0.128 Uiso 0.560(6) 1 calc R U P A 1
H38C H 0.166883 0.498704 0.328869 0.128 Uiso 0.560(6) 1 calc R U P A 1
B1' B 0.1700(5) 0.4206(2) 0.5997(10) 0.057(3) Uani 0.440(6) 1 d D U P A 2
C21' C 0.1395(4) 0.3909(5) 0.6890(10) 0.059(3) Uani 0.440(6) 1 d D U P A 2
C22' C 0.1526(5) 0.3927(6) 0.8037(9) 0.065(3) Uani 0.440(6) 1 d D U P A 2
C23' C 0.1252(4) 0.3675(4) 0.8875(9) 0.081(3) Uani 0.440(6) 1 d D U P A 2
H23' H 0.135159 0.367311 0.962358 0.097 Uiso 0.440(6) 1 calc R U P A 2
C24' C 0.0826(3) 0.3431(3) 0.8536(10) 0.080(3) Uani 0.440(6) 1 d D U P A 2
C25' C 0.0699(7) 0.3407(9) 0.7396(13) 0.075(4) Uani 0.440(6) 1 d D U P A 2
H25' H 0.043003 0.322355 0.717334 0.090 Uiso 0.440(6) 1 calc R U P A 2
C26' C 0.0970(3) 0.3652(3) 0.6606(10) 0.065(2) Uani 0.440(6) 1 d D U P A 2
C27' C 0.1982(6) 0.4199(8) 0.8452(14) 0.091(4) Uani 0.440(6) 1 d D U P A 2
H27D H 0.194064 0.454276 0.833358 0.137 Uiso 0.440(6) 1 calc R U P A 2
H27E H 0.226245 0.408711 0.804130 0.137 Uiso 0.440(6) 1 calc R U P A 2
H27F H 0.202820 0.413637 0.924073 0.137 Uiso 0.440(6) 1 calc R U P A 2
C28' C 0.0520(4) 0.3179(4) 0.9444(11) 0.112(4) Uani 0.440(6) 1 d D U P A 2
H28D H 0.022480 0.305593 0.911506 0.168 Uiso 0.440(6) 1 calc R U P A 2
H28E H 0.044070 0.340989 1.002493 0.168 Uiso 0.440(6) 1 calc R U P A 2
H28F H 0.070265 0.291418 0.976305 0.168 Uiso 0.440(6) 1 calc R U P A 2
C29' C 0.0800(4) 0.3632(4) 0.5399(11) 0.083(3) Uani 0.440(6) 1 d D U P A 2
H29D H 0.051029 0.343660 0.535043 0.124 Uiso 0.440(6) 1 calc R U P A 2
H29E H 0.105128 0.349054 0.493984 0.124 Uiso 0.440(6) 1 calc R U P A 2
H29F H 0.073084 0.395643 0.513952 0.124 Uiso 0.440(6) 1 calc R U P A 2
C30' C 0.1968(4) 0.3962(4) 0.4967(9) 0.061(3) Uani 0.440(6) 1 d D U P A 2
C31' C 0.2321(4) 0.3603(4) 0.5100(10) 0.058(2) Uani 0.440(6) 1 d D U P A 2
C32' C 0.2575(3) 0.3412(4) 0.4220(9) 0.078(2) Uani 0.440(6) 1 d D U P A 2
H32' H 0.280742 0.317181 0.435647 0.093 Uiso 0.440(6) 1 calc R U P A 2
C33' C 0.2496(4) 0.3569(5) 0.3112(10) 0.080(3) Uani 0.440(6) 1 d D U P A 2
C34' C 0.2136(3) 0.3910(4) 0.2956(8) 0.077(2) Uani 0.440(6) 1 d D U P A 2
H34' H 0.206303 0.401324 0.222912 0.093 Uiso 0.440(6) 1 calc R U P A 2
C35' C 0.1874(4) 0.4110(4) 0.3873(9) 0.072(3) Uani 0.440(6) 1 d D U P A 2
C36' C 0.2451(4) 0.3420(5) 0.6274(8) 0.073(3) Uani 0.440(6) 1 d D U P A 2
H36D H 0.261503 0.311095 0.621574 0.110 Uiso 0.440(6) 1 calc R U P A 2
H36E H 0.215892 0.338154 0.671067 0.110 Uiso 0.440(6) 1 calc R U P A 2
H36F H 0.266240 0.365113 0.663626 0.110 Uiso 0.440(6) 1 calc R U P A 2
C37' C 0.2779(4) 0.3355(4) 0.2125(8) 0.123(4) Uani 0.440(6) 1 d D U P A 2
H37D H 0.258653 0.337850 0.145238 0.184 Uiso 0.440(6) 1 calc R U P A 2
H37E H 0.285291 0.301923 0.227571 0.184 Uiso 0.440(6) 1 calc R U P A 2
H37F H 0.307776 0.353396 0.202600 0.184 Uiso 0.440(6) 1 calc R U P A 2
C38' C 0.1490(6) 0.4489(5) 0.3565(12) 0.095(4) Uani 0.440(6) 1 d D U P A 2
H38D H 0.119194 0.432693 0.336159 0.142 Uiso 0.440(6) 1 calc R U P A 2
H38E H 0.160340 0.467989 0.294012 0.142 Uiso 0.440(6) 1 calc R U P A 2
H38F H 0.143209 0.469820 0.419942 0.142 Uiso 0.440(6) 1 calc R U P A 2
S1 S 0.15811(3) 0.66750(3) 0.36103(5) 0.0545(2) Uani 1 1 d . . . . .
O1 O 0.19545(8) 0.63163(8) 0.37609(17) 0.0809(7) Uani 1 1 d . . . . .
O2 O 0.14700(7) 0.69453(7) 0.46098(14) 0.0703(6) Uani 1 1 d . . . . .
O3 O 0.16234(9) 0.69610(7) 0.26132(15) 0.0810(7) Uani 1 1 d . . . . .
C39 C 0.10462(14) 0.63094(14) 0.3407(3) 0.0834(10) Uani 1 1 d D U . . .
F1 F 0.0886(8) 0.6063(7) 0.4285(12) 0.118(4) Uani 0.53(4) 1 d D U P B 1
F2 F 0.0679(6) 0.6611(7) 0.3069(17) 0.134(3) Uani 0.53(4) 1 d D U P B 1
F3 F 0.1146(8) 0.5995(4) 0.2588(11) 0.102(3) Uani 0.53(4) 1 d D U P B 1
F1' F 0.1033(7) 0.5983(5) 0.4276(10) 0.079(3) Uani 0.47(4) 1 d D U P B 2
F2' F 0.0628(6) 0.6566(7) 0.3460(19) 0.117(4) Uani 0.47(4) 1 d D U P B 2
F3' F 0.0997(8) 0.6055(7) 0.2453(12) 0.112(4) Uani 0.47(4) 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 C1 1.285(3) . ?
N1 C9 1.465(3) . ?
N1 C8 1.474(3) . ?
C1 C2 1.444(3) . ?
C2 C7 1.389(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.378(4) . ?
C4 C5 1.400(4) . ?
C5 C6 1.389(4) . ?
C5 B1 1.586(6) . ?
C5 B1' 1.588(6) . ?
C6 C7 1.373(4) . ?
C9 C14 1.390(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.388(3) . ?
C10 C15 1.514(3) . ?
C11 C12 1.372(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.389(3) . ?
C14 C18 1.518(3) . ?
C15 C17 1.522(4) . ?
C15 C16 1.524(4) . ?
C18 C20 1.524(4) . ?
C18 C19 1.530(4) . ?
B1 C21 1.553(9) . ?
B1 C30 1.567(9) . ?
C21 C22 1.394(9) . ?
C21 C26 1.404(9) . ?
C22 C23 1.419(9) . ?
C22 C27 1.537(10) . ?
C23 C24 1.393(12) . ?
C24 C25 1.382(13) . ?
C24 C28 1.518(11) . ?
C25 C26 1.377(10) . ?
C26 C29 1.525(10) . ?
C30 C31 1.389(9) . ?
C30 C35 1.405(9) . ?
C31 C32 1.368(10) . ?
C31 C36 1.508(8) . ?
C32 C33 1.393(11) . ?
C33 C34 1.370(9) . ?
C33 C37 1.524(9) . ?
C34 C35 1.398(8) . ?
C35 C38 1.513(9) . ?
B1' C30' 1.575(11) . ?
B1' C21' 1.576(12) . ?
C21' C26' 1.403(10) . ?
C21' C22' 1.409(11) . ?
C22' C23' 1.424(11) . ?
C22' C27' 1.536(11) . ?
C23' C24' 1.405(11) . ?
C24' C25' 1.398(16) . ?
C24' C28' 1.530(11) . ?
C25' C26' 1.373(15) . ?
C26' C29' 1.507(12) . ?
C30' C35' 1.385(11) . ?
C30' C31' 1.389(10) . ?
C31' C32' 1.360(11) . ?
C31' C36' 1.524(11) . ?
C32' C33' 1.401(13) . ?
C33' C34' 1.371(12) . ?
C33' C37' 1.523(11) . ?
C34' C35' 1.415(11) . ?
C35' C38' 1.522(11) . ?
S1 O3 1.4243(18) . ?
S1 O1 1.430(2) . ?
S1 O2 1.4315(18) . ?
S1 C39 1.792(4) . ?
C39 F1 1.316(10) . ?
C39 F3 1.327(9) . ?
C39 F3' 1.338(10) . ?
C39 F2' 1.345(10) . ?
C39 F2 1.363(10) . ?
C39 F1' 1.366(9) . ?

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 C9 124.0(2) . . ?
C1 N1 C8 120.5(2) . . ?
C9 N1 C8 115.27(18) . . ?
N1 C1 C2 128.8(2) . . ?
C7 C2 C3 119.2(2) . . ?
C7 C2 C1 114.4(2) . . ?
C3 C2 C1 126.4(2) . . ?
C4 C3 C2 119.5(2) . . ?
C3 C4 C5 122.3(3) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 B1 116.7(4) . . ?
C4 C5 B1 125.9(4) . . ?
C6 C5 B1' 128.2(5) . . ?
C4 C5 B1' 114.8(5) . . ?
C7 C6 C5 122.2(3) . . ?
C6 C7 C2 120.2(2) . . ?
C14 C9 C10 124.3(2) . . ?
C14 C9 N1 118.5(2) . . ?
C10 C9 N1 117.2(2) . . ?
C11 C10 C9 116.2(2) . . ?
C11 C10 C15 120.0(2) . . ?
C9 C10 C15 123.8(2) . . ?
C12 C11 C10 121.7(2) . . ?
C11 C12 C13 120.2(2) . . ?
C12 C13 C14 121.2(2) . . ?
C13 C14 C9 116.4(2) . . ?
C13 C14 C18 119.7(2) . . ?
C9 C14 C18 123.9(2) . . ?
C10 C15 C17 110.3(2) . . ?
C10 C15 C16 111.9(2) . . ?
C17 C15 C16 110.8(2) . . ?
C14 C18 C20 110.4(2) . . ?
C14 C18 C19 111.1(2) . . ?
C20 C18 C19 110.7(2) . . ?
C21 B1 C30 127.3(6) . . ?
C21 B1 C5 112.4(6) . . ?
C30 B1 C5 120.3(6) . . ?
C22 C21 C26 117.5(7) . . ?
C22 C21 B1 121.6(7) . . ?
C26 C21 B1 120.6(7) . . ?
C21 C22 C23 122.2(8) . . ?
C21 C22 C27 124.1(7) . . ?
C23 C22 C27 113.6(8) . . ?
C24 C23 C22 118.4(8) . . ?
C25 C24 C23 119.3(9) . . ?
C25 C24 C28 121.3(10) . . ?
C23 C24 C28 119.4(9) . . ?
C26 C25 C24 122.2(9) . . ?
C25 C26 C21 120.3(8) . . ?
C25 C26 C29 118.3(7) . . ?
C21 C26 C29 121.3(6) . . ?
C31 C30 C35 117.4(7) . . ?
C31 C30 B1 120.8(8) . . ?
C35 C30 B1 121.6(6) . . ?
C32 C31 C30 121.4(8) . . ?
C32 C31 C36 118.9(7) . . ?
C30 C31 C36 119.7(7) . . ?
C31 C32 C33 121.4(8) . . ?
C34 C33 C32 118.3(7) . . ?
C34 C33 C37 120.4(8) . . ?
C32 C33 C37 121.2(8) . . ?
C33 C34 C35 120.9(7) . . ?
C34 C35 C30 120.6(7) . . ?
C34 C35 C38 116.4(7) . . ?
C30 C35 C38 123.1(7) . . ?
C30' B1' C21' 123.4(8) . . ?
C30' B1' C5 111.2(7) . . ?
C21' B1' C5 125.4(8) . . ?
C26' C21' C22' 117.5(10) . . ?
C26' C21' B1' 122.6(10) . . ?
C22' C21' B1' 119.8(8) . . ?
C21' C22' C23' 121.6(10) . . ?
C21' C22' C27' 122.3(10) . . ?
C23' C22' C27' 116.1(10) . . ?
C24' C23' C22' 118.0(9) . . ?
C25' C24' C23' 120.5(11) . . ?
C25' C24' C28' 121.6(11) . . ?
C23' C24' C28' 117.9(9) . . ?
C26' C25' C24' 120.2(13) . . ?
C25' C26' C21' 122.1(11) . . ?
C25' C26' C29' 117.7(9) . . ?
C21' C26' C29' 120.2(10) . . ?
C35' C30' C31' 116.4(9) . . ?
C35' C30' B1' 121.1(8) . . ?
C31' C30' B1' 122.4(9) . . ?
C32' C31' C30' 122.8(10) . . ?
C32' C31' C36' 117.1(8) . . ?
C30' C31' C36' 120.0(8) . . ?
C31' C32' C33' 121.5(10) . . ?
C34' C33' C32' 116.6(9) . . ?
C34' C33' C37' 121.7(10) . . ?
C32' C33' C37' 121.6(10) . . ?
C33' C34' C35' 121.7(9) . . ?
C30' C35' C34' 120.8(9) . . ?
C30' C35' C38' 123.6(9) . . ?
C34' C35' C38' 115.5(10) . . ?
O3 S1 O1 115.08(13) . . ?
O3 S1 O2 114.91(13) . . ?
O1 S1 O2 113.84(13) . . ?
O3 S1 C39 105.23(15) . . ?
O1 S1 C39 102.58(17) . . ?
O2 S1 C39 103.11(14) . . ?
F1 C39 F3 108.4(12) . . ?
F3' C39 F2' 103.1(11) . . ?
F1 C39 F2 107.3(8) . . ?
F3 C39 F2 109.2(9) . . ?
F3' C39 F1' 107.2(12) . . ?
F2' C39 F1' 106.5(8) . . ?
F1 C39 S1 116.9(9) . . ?
F3 C39 S1 107.1(9) . . ?
F3' C39 S1 119.2(9) . . ?
F2' C39 S1 113.5(10) . . ?
F2 C39 S1 107.7(9) . . ?
F1' C39 S1 106.7(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
C9 N1 C1 C2 2.2(4) . . . . ?
C8 N1 C1 C2 176.1(2) . . . . ?
N1 C1 C2 C7 -158.4(2) . . . . ?
N1 C1 C2 C3 22.5(4) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 B1 -169.0(5) . . . . ?
C3 C4 C5 B1' 173.3(6) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
B1 C5 C6 C7 169.7(5) . . . . ?
B1' C5 C6 C7 -172.6(7) . . . . ?
C5 C6 C7 C2 0.7(4) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
C1 C2 C7 C6 -179.8(2) . . . . ?
C1 N1 C9 C14 -104.6(3) . . . . ?
C8 N1 C9 C14 81.1(3) . . . . ?
C1 N1 C9 C10 77.2(3) . . . . ?
C8 N1 C9 C10 -97.0(3) . . . . ?
C14 C9 C10 C11 1.7(4) . . . . ?
N1 C9 C10 C11 179.7(2) . . . . ?
C14 C9 C10 C15 -177.1(2) . . . . ?
N1 C9 C10 C15 0.9(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C15 C10 C11 C12 178.4(2) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C9 0.9(4) . . . . ?
C12 C13 C14 C18 -179.3(3) . . . . ?
C10 C9 C14 C13 -1.9(4) . . . . ?
N1 C9 C14 C13 -179.9(2) . . . . ?
C10 C9 C14 C18 178.3(2) . . . . ?
N1 C9 C14 C18 0.3(4) . . . . ?
C11 C10 C15 C17 -65.8(3) . . . . ?
C9 C10 C15 C17 113.0(3) . . . . ?
C11 C10 C15 C16 58.2(3) . . . . ?
C9 C10 C15 C16 -123.1(3) . . . . ?
C13 C14 C18 C20 -62.2(3) . . . . ?
C9 C14 C18 C20 117.6(3) . . . . ?
C13 C14 C18 C19 61.0(3) . . . . ?
C9 C14 C18 C19 -119.3(3) . . . . ?
C6 C5 B1 C21 160.4(6) . . . . ?
C4 C5 B1 C21 -30.5(10) . . . . ?
C6 C5 B1 C30 -19.8(10) . . . . ?
C4 C5 B1 C30 149.4(6) . . . . ?
C30 B1 C21 C22 129.0(12) . . . . ?
C5 B1 C21 C22 -51.1(15) . . . . ?
C30 B1 C21 C26 -57.4(15) . . . . ?
C5 B1 C21 C26 122.4(9) . . . . ?
C26 C21 C22 C23 -1.1(19) . . . . ?
B1 C21 C22 C23 172.6(9) . . . . ?
C26 C21 C22 C27 175.5(11) . . . . ?
B1 C21 C22 C27 -11(2) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C27 C22 C23 C24 -179.3(13) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C22 C23 C24 C28 -177.4(12) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C28 C24 C25 C26 179.8(11) . . . . ?
C24 C25 C26 C21 -2.7(15) . . . . ?
C24 C25 C26 C29 -179.8(12) . . . . ?
C22 C21 C26 C25 3.6(15) . . . . ?
B1 C21 C26 C25 -170.2(8) . . . . ?
C22 C21 C26 C29 -179.5(11) . . . . ?
B1 C21 C26 C29 6.7(14) . . . . ?
C21 B1 C30 C31 -64.8(14) . . . . ?
C5 B1 C30 C31 115.4(10) . . . . ?
C21 B1 C30 C35 120.6(11) . . . . ?
C5 B1 C30 C35 -59.2(13) . . . . ?
C35 C30 C31 C32 0.0(13) . . . . ?
B1 C30 C31 C32 -174.8(9) . . . . ?
C35 C30 C31 C36 177.9(8) . . . . ?
B1 C30 C31 C36 3.2(13) . . . . ?
C30 C31 C32 C33 2.2(14) . . . . ?
C36 C31 C32 C33 -175.8(9) . . . . ?
C31 C32 C33 C34 -3.9(14) . . . . ?
C31 C32 C33 C37 178.4(9) . . . . ?
C32 C33 C34 C35 3.6(12) . . . . ?
C37 C33 C34 C35 -178.7(8) . . . . ?
C33 C34 C35 C30 -1.6(12) . . . . ?
C33 C34 C35 C38 178.3(9) . . . . ?
C31 C30 C35 C34 -0.3(13) . . . . ?
B1 C30 C35 C34 174.4(8) . . . . ?
C31 C30 C35 C38 179.9(10) . . . . ?
B1 C30 C35 C38 -5.4(14) . . . . ?
C6 C5 B1' C30' -31.1(13) . . . . ?
C4 C5 B1' C30' 156.7(7) . . . . ?
C6 C5 B1' C21' 150.0(9) . . . . ?
C4 C5 B1' C21' -22.2(14) . . . . ?
C30' B1' C21' C26' -64.0(19) . . . . ?
C5 B1' C21' C26' 114.8(14) . . . . ?
C30' B1' C21' C22' 121.0(17) . . . . ?
C5 B1' C21' C22' -60(2) . . . . ?
C26' C21' C22' C23' 3(3) . . . . ?
B1' C21' C22' C23' 178.2(11) . . . . ?
C26' C21' C22' C27' -179.7(14) . . . . ?
B1' C21' C22' C27' -4(3) . . . . ?
C21' C22' C23' C24' -4(2) . . . . ?
C27' C22' C23' C24' 178.6(14) . . . . ?
C22' C23' C24' C25' 5(2) . . . . ?
C22' C23' C24' C28' -177.5(11) . . . . ?
C23' C24' C25' C26' -5(3) . . . . ?
C28' C24' C25' C26' 177.5(15) . . . . ?
C24' C25' C26' C21' 4(3) . . . . ?
C24' C25' C26' C29' -177.0(18) . . . . ?
C22' C21' C26' C25' -3(3) . . . . ?
B1' C21' C26' C25' -178.0(17) . . . . ?
C22' C21' C26' C29' 178.0(15) . . . . ?
B1' C21' C26' C29' 2.9(19) . . . . ?
C21' B1' C30' C35' 123.9(14) . . . . ?
C5 B1' C30' C35' -55.1(17) . . . . ?
C21' B1' C30' C31' -58.4(19) . . . . ?
C5 B1' C30' C31' 122.6(12) . . . . ?
C35' C30' C31' C32' 2.0(18) . . . . ?
B1' C30' C31' C32' -175.8(10) . . . . ?
C35' C30' C31' C36' 179.5(12) . . . . ?
B1' C30' C31' C36' 1.8(18) . . . . ?
C30' C31' C32' C33' 0.0(16) . . . . ?
C36' C31' C32' C33' -177.6(11) . . . . ?
C31' C32' C33' C34' -2.4(15) . . . . ?
C31' C32' C33' C37' -179.9(11) . . . . ?
C32' C33' C34' C35' 2.8(16) . . . . ?
C37' C33' C34' C35' -179.8(11) . . . . ?
C31' C30' C35' C34' -1.6(19) . . . . ?
B1' C30' C35' C34' 176.2(10) . . . . ?
C31' C30' C35' C38' 178.2(12) . . . . ?
B1' C30' C35' C38' -4(2) . . . . ?
C33' C34' C35' C30' -0.8(18) . . . . ?
C33' C34' C35' C38' 179.4(12) . . . . ?
O3 S1 C39 F1 -170.2(12) . . . . ?
O1 S1 C39 F1 69.0(12) . . . . ?
O2 S1 C39 F1 -49.5(13) . . . . ?
O3 S1 C39 F3 68.0(8) . . . . ?
O1 S1 C39 F3 -52.7(8) . . . . ?
O2 S1 C39 F3 -171.2(8) . . . . ?
O3 S1 C39 F3' 50.4(13) . . . . ?
O1 S1 C39 F3' -70.3(13) . . . . ?
O2 S1 C39 F3' 171.2(12) . . . . ?
O3 S1 C39 F2' -71.3(11) . . . . ?
O1 S1 C39 F2' 168.0(11) . . . . ?
O2 S1 C39 F2' 49.5(11) . . . . ?
O3 S1 C39 F2 -49.3(10) . . . . ?
O1 S1 C39 F2 -170.1(9) . . . . ?
O2 S1 C39 F2 71.4(9) . . . . ?
O3 S1 C39 F1' 171.8(8) . . . . ?
O1 S1 C39 F1' 51.0(8) . . . . ?
O2 S1 C39 F1' -67.5(8) . . . . ?

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 H1 O1 0.93 2.64 3.192(3) 118.8 . yes
C1 H1 O2 0.93 2.57 3.350(3) 141.1 8_666 yes
C8 H8B O1 0.96 2.42 3.214(3) 139.8 7_566 yes

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.041




####################################################################### 
# 
# 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_NC39
_database_code_depnum_ccdc_archive 'CCDC 2249370'
loop_
_audit_author_name
_audit_author_address
'Anukul Jana'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2023-08-30 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         'C49 H66 B N3'
_chemical_formula_sum            'C49 H66 B N3'
_chemical_formula_weight         707.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   18.03250(10)
_cell_length_b                   14.89340(10)
_cell_length_c                   32.42450(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8708.09(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    100398
_cell_measurement_theta_min      3.6650
_cell_measurement_theta_max      79.7040

_exptl_crystal_description       rhomb
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.460
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  1.82
_exptl_absorpt_process_details   'face indexed'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            176472
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.666
_diffrn_reflns_theta_max         80.070
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9482
_reflns_number_gt                8975
_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 1.171.42.61a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018 (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, 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)+(0.0579P)²+2.8229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9482
_refine_ls_number_parameters     742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.42548(4) 0.56846(5) 0.16494(2) 0.01878(16) Uani 1 1 d . . . . .
N2 N 0.49417(4) 0.67434(5) 0.19040(3) 0.02029(17) Uani 1 1 d . . . . .
N3 N 0.30973(4) 0.71993(5) 0.20563(2) 0.01831(16) Uani 1 1 d . . . . .
C1 C 0.36614(5) 0.66103(6) 0.22099(3) 0.01840(18) Uani 1 1 d . . . . .
C2 C 0.42650(5) 0.63588(6) 0.19296(3) 0.01762(17) Uani 1 1 d . . . . .
C3 C 0.49344(5) 0.56412(7) 0.14489(3) 0.02169(19) Uani 1 1 d . . . . .
C4 C 0.53638(5) 0.63064(7) 0.16065(3) 0.0232(2) Uani 1 1 d . . . . .
C5 C 0.36171(5) 0.50609(7) 0.16148(3) 0.0227(2) Uani 1 1 d . . . . .
C6 C 0.33567(6) 0.49333(8) 0.11719(4) 0.0306(2) Uani 1 1 d . . . . .
C7 C 0.37851(7) 0.41816(7) 0.18331(4) 0.0318(2) Uani 1 1 d . . . . .
C8 C 0.51256(6) 0.49860(8) 0.11168(4) 0.0306(2) Uani 1 1 d . . . . .
C9 C 0.61306(6) 0.65680(9) 0.14803(4) 0.0371(3) Uani 1 1 d . . . . .
C10 C 0.51672(5) 0.74916(7) 0.21800(3) 0.0242(2) Uani 1 1 d . . . . .
C11 C 0.53717(6) 0.83312(7) 0.19385(4) 0.0321(2) Uani 1 1 d . . . . .
C12 C 0.57720(6) 0.71903(7) 0.24774(4) 0.0289(2) Uani 1 1 d . . . . .
C13 C 0.23933(5) 0.68320(6) 0.19159(3) 0.02108(19) Uani 1 1 d . . . . .
C14 C 0.33147(5) 0.80749(6) 0.19149(3) 0.01960(18) Uani 1 1 d . . . . .
C15 C 0.34191(5) 0.82622(6) 0.14927(3) 0.02199(19) Uani 1 1 d . . . . .
C16 C 0.35891(6) 0.91412(7) 0.13719(3) 0.0267(2) Uani 1 1 d . . . . .
C17 C 0.36751(6) 0.98197(7) 0.16579(4) 0.0298(2) Uani 1 1 d . . . . .
C18 C 0.36033(6) 0.96276(7) 0.20734(4) 0.0285(2) Uani 1 1 d . . . . .
C19 C 0.34246(5) 0.87668(6) 0.22095(3) 0.0231(2) Uani 1 1 d . . . . .
C20 C 0.33672(6) 0.75455(7) 0.11604(3) 0.0243(2) Uani 1 1 d . . . . .
C21 C 0.40805(7) 0.74918(8) 0.09033(4) 0.0328(2) Uani 1 1 d . . . . .
C22 C 0.26987(7) 0.77083(8) 0.08792(4) 0.0334(2) Uani 1 1 d . . . . .
C23 C 0.33245(6) 0.85935(7) 0.26666(3) 0.0260(2) Uani 1 1 d . . . . .
C24 C 0.25159(7) 0.87511(8) 0.27917(4) 0.0336(2) Uani 1 1 d . . . . .
C25 C 0.38433(8) 0.91465(10) 0.29416(4) 0.0415(3) Uani 1 1 d . . . . .
C26 C 0.36553(5) 0.62750(6) 0.26113(3) 0.01938(18) Uani 1 1 d . . . . .
C27 C 0.30565(5) 0.64412(7) 0.28954(3) 0.02225(19) Uani 1 1 d . . . . .
C28 C 0.31149(6) 0.62238(7) 0.33045(3) 0.0248(2) Uani 1 1 d . . . . .
C29 C 0.37596(6) 0.58302(7) 0.34814(3) 0.0244(2) Uani 1 1 d . . . . .
C30 C 0.43181(5) 0.55904(7) 0.31912(3) 0.02271(19) Uani 1 1 d . . . . .
C31 C 0.42620(5) 0.57585(6) 0.27780(3) 0.02112(19) Uani 1 1 d . . . . .
B1 B 0.38606(7) 0.57568(8) 0.39435(4) 0.0259(2) Uani 1 1 d . . . . .
C33 C 0.46719(6) 0.56421(7) 0.41355(3) 0.0250(2) Uani 1 1 d . . . . .
C34 C 0.52264(6) 0.62979(7) 0.40701(3) 0.0287(2) Uani 1 1 d . . . . .
C35 C 0.59186(6) 0.62192(8) 0.42596(3) 0.0299(2) Uani 1 1 d . . . . .
C36 C 0.60970(6) 0.55006(8) 0.45143(3) 0.0272(2) Uani 1 1 d . . . . .
C37 C 0.55591(6) 0.48470(7) 0.45737(3) 0.0248(2) Uani 1 1 d . . . . .
C38 C 0.48631(6) 0.49011(7) 0.43871(3) 0.0237(2) Uani 1 1 d . . . . .
C39 C 0.51154(8) 0.71113(9) 0.37955(4) 0.0390(3) Uani 1 1 d . . . . .
C40 C 0.68567(6) 0.54188(9) 0.47056(4) 0.0339(2) Uani 1 1 d . . . . .
C41 C 0.43329(6) 0.41292(8) 0.44428(3) 0.0283(2) Uani 1 1 d . . . . .
C42 C 0.31521(6) 0.58690(9) 0.42376(3) 0.0324(2) Uani 1 1 d . . . . .
C43 C 0.25673(6) 0.52443(10) 0.42329(3) 0.0393(3) Uani 1 1 d . . . . .
C48 C 0.25812(8) 0.44186(13) 0.39646(4) 0.0481(3) Uani 1 1 d . . . . .
C50 C 0.36604(11) 0.73373(10) 0.45220(5) 0.0540(4) Uani 1 1 d . . . . .
C47 C 0.30735(8) 0.66278(10) 0.44991(4) 0.0416(3) Uani 1 1 d . . . . .
C46 C 0.24294(9) 0.67411(13) 0.47337(4) 0.0551(4) Uani 1 1 d . . . . .
C45 C 0.18634(8) 0.61199(15) 0.47333(4) 0.0597(5) Uani 1 1 d . . . . .
C44 C 0.19430(7) 0.53675(14) 0.44853(4) 0.0522(4) Uani 1 1 d . . . . .
C49 C 0.11801(12) 0.6259(3) 0.49975(6) 0.0950(11) Uani 1 1 d . . . . .
H27 H 0.2618(7) 0.6737(9) 0.2792(4) 0.024(3) Uiso 1 1 d . . . . .
H31 H 0.4656(7) 0.5574(9) 0.2592(4) 0.025(3) Uiso 1 1 d . . . . .
H35 H 0.6301(8) 0.6699(10) 0.4206(5) 0.036(4) Uiso 1 1 d . . . . .
H13A H 0.2399(8) 0.6546(9) 0.1638(4) 0.031(3) Uiso 1 1 d . . . . .
H5 H 0.3223(7) 0.5360(9) 0.1766(4) 0.023(3) Uiso 1 1 d . . . . .
H37 H 0.5666(7) 0.4318(9) 0.4755(4) 0.027(3) Uiso 1 1 d . . . . .
H21A H 0.4166(8) 0.8050(11) 0.0742(5) 0.041(4) Uiso 1 1 d . . . . .
H24A H 0.2172(8) 0.8377(10) 0.2607(5) 0.038(4) Uiso 1 1 d . . . . .
H6A H 0.3686(8) 0.4523(10) 0.1016(5) 0.036(4) Uiso 1 1 d . . . . .
H8A H 0.4983(9) 0.4358(11) 0.1187(5) 0.041(4) Uiso 1 1 d . . . . .
H11A H 0.5850(9) 0.8268(10) 0.1791(5) 0.040(4) Uiso 1 1 d . . . . .
H17 H 0.3795(8) 1.0433(10) 0.1565(4) 0.034(3) Uiso 1 1 d . . . . .
H10 H 0.4720(7) 0.7610(8) 0.2336(4) 0.021(3) Uiso 1 1 d . . . . .
H24B H 0.2387(9) 0.9385(11) 0.2759(5) 0.044(4) Uiso 1 1 d . . . . .
H12A H 0.6251(9) 0.7090(10) 0.2343(5) 0.039(4) Uiso 1 1 d . . . . .
H7A H 0.3326(9) 0.3802(11) 0.1827(5) 0.040(4) Uiso 1 1 d . . . . .
H22A H 0.2212(8) 0.7734(9) 0.1041(4) 0.033(3) Uiso 1 1 d . . . . .
H6B H 0.3326(8) 0.5522(11) 0.1024(5) 0.041(4) Uiso 1 1 d . . . . .
H6C H 0.2851(9) 0.4658(10) 0.1183(5) 0.039(4) Uiso 1 1 d . . . . .
H41A H 0.4296(9) 0.3776(11) 0.4182(5) 0.043(4) Uiso 1 1 d . . . . .
H12B H 0.5630(8) 0.6632(11) 0.2630(5) 0.039(4) Uiso 1 1 d . . . . .
H12C H 0.5852(8) 0.7667(10) 0.2678(5) 0.040(4) Uiso 1 1 d . . . . .
H8B H 0.5661(9) 0.5015(10) 0.1068(5) 0.038(4) Uiso 1 1 d . . . . .
H41B H 0.4497(9) 0.3720(10) 0.4668(5) 0.041(4) Uiso 1 1 d . . . . .
H13B H 0.2223(7) 0.6361(9) 0.2118(4) 0.028(3) Uiso 1 1 d . . . . .
H11B H 0.4980(9) 0.8488(11) 0.1741(5) 0.043(4) Uiso 1 1 d . . . . .
H11C H 0.5441(9) 0.8840(12) 0.2138(5) 0.047(4) Uiso 1 1 d . . . . .
H22B H 0.2758(9) 0.8280(11) 0.0717(5) 0.042(4) Uiso 1 1 d . . . . .
H13C H 0.2020(8) 0.7315(9) 0.1916(4) 0.028(3) Uiso 1 1 d . . . . .
H21B H 0.4535(9) 0.7396(11) 0.1079(5) 0.045(4) Uiso 1 1 d . . . . .
H20 H 0.3305(7) 0.6958(9) 0.1298(4) 0.021(3) Uiso 1 1 d . . . . .
H40A H 0.6997(10) 0.5973(12) 0.4857(5) 0.053(5) Uiso 1 1 d . . . . .
H18 H 0.3674(8) 1.0121(10) 0.2284(5) 0.035(4) Uiso 1 1 d . . . . .
H23 H 0.3444(7) 0.7950(9) 0.2718(4) 0.025(3) Uiso 1 1 d . . . . .
H25A H 0.3821(10) 0.8920(12) 0.3238(6) 0.056(5) Uiso 1 1 d . . . . .
H21C H 0.4041(9) 0.6977(11) 0.0705(5) 0.041(4) Uiso 1 1 d . . . . .
H50A H 0.4159(11) 0.7087(13) 0.4592(6) 0.058(5) Uiso 1 1 d . . . . .
H25B H 0.4350(10) 0.9102(12) 0.2847(5) 0.051(4) Uiso 1 1 d . . . . .
H30 H 0.4767(7) 0.5282(8) 0.3291(4) 0.023(3) Uiso 1 1 d . . . . .
H39A H 0.4598(10) 0.7232(12) 0.3719(5) 0.054(5) Uiso 1 1 d . . . . .
H28 H 0.2697(8) 0.6367(9) 0.3488(4) 0.029(3) Uiso 1 1 d . . . . .
H8C H 0.4873(9) 0.5127(11) 0.0861(5) 0.044(4) Uiso 1 1 d . . . . .
H16 H 0.3668(7) 0.9258(9) 0.1085(4) 0.030(3) Uiso 1 1 d . . . . .
H48A H 0.3036(11) 0.4307(13) 0.3808(6) 0.064(5) Uiso 1 1 d . . . . .
H9A H 0.6349(9) 0.6133(11) 0.1294(5) 0.047(4) Uiso 1 1 d . . . . .
H7B H 0.4195(9) 0.3845(11) 0.1700(5) 0.041(4) Uiso 1 1 d . . . . .
H22C H 0.2654(9) 0.7211(11) 0.0673(5) 0.047(4) Uiso 1 1 d . . . . .
H41C H 0.3836(9) 0.4333(10) 0.4502(5) 0.037(4) Uiso 1 1 d . . . . .
H25C H 0.3697(10) 0.9816(14) 0.2938(6) 0.061(5) Uiso 1 1 d . . . . .
H7C H 0.3932(8) 0.4282(10) 0.2122(5) 0.041(4) Uiso 1 1 d . . . . .
H9B H 0.6460(11) 0.6666(14) 0.1702(6) 0.068(6) Uiso 1 1 d . . . . .
H24C H 0.2438(9) 0.8566(11) 0.3095(5) 0.047(4) Uiso 1 1 d . . . . .
H50B H 0.3719(11) 0.7650(13) 0.4250(7) 0.068(6) Uiso 1 1 d . . . . .
H9C H 0.6127(11) 0.7148(14) 0.1317(6) 0.067(5) Uiso 1 1 d . . . . .
H39B H 0.5331(10) 0.7636(13) 0.3912(6) 0.062(5) Uiso 1 1 d . . . . .
H40B H 0.6869(9) 0.4915(12) 0.4904(5) 0.050(4) Uiso 1 1 d . . . . .
H39C H 0.5388(12) 0.7040(15) 0.3533(7) 0.077(6) Uiso 1 1 d . . . . .
H44 H 0.1554(10) 0.4880(12) 0.4484(5) 0.051(5) Uiso 1 1 d . . . . .
H50C H 0.3542(11) 0.7798(14) 0.4732(7) 0.072(6) Uiso 1 1 d . . . . .
H40C H 0.7251(10) 0.5307(13) 0.4495(6) 0.063(5) Uiso 1 1 d . . . . .
H46 H 0.2378(12) 0.7311(14) 0.4900(6) 0.074(6) Uiso 1 1 d . . . . .
H48B H 0.2555(14) 0.3869(18) 0.4133(8) 0.099(8) Uiso 1 1 d . . . . .
H48C H 0.2159(15) 0.4345(18) 0.3814(8) 0.102(8) Uiso 1 1 d . . . . .
H49A H 0.0786(19) 0.650(2) 0.4860(10) 0.128(11) Uiso 1 1 d . . . . .
H49B H 0.093(2) 0.568(3) 0.5039(13) 0.168(17) Uiso 1 1 d . . . . .
H49C H 0.1250(19) 0.643(2) 0.5260(12) 0.146(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.3540(12) . ?
N1 C3 1.3886(12) . ?
N1 C5 1.4826(12) . ?
N2 C2 1.3505(12) . ?
N2 C4 1.3906(12) . ?
N2 C10 1.4860(12) . ?
N3 C1 1.4325(12) . ?
N3 C14 1.4368(12) . ?
N3 C13 1.4555(12) . ?
C1 C26 1.3940(13) . ?
C1 C2 1.4668(12) . ?
C3 C4 1.3573(14) . ?
C3 C8 1.4937(14) . ?
C4 C9 1.4937(14) . ?
C5 C7 1.5192(15) . ?
C5 C6 1.5228(14) . ?
C5 H5 0.972(13) . ?
C6 H6A 0.991(15) . ?
C6 H6B 1.001(16) . ?
C6 H6C 1.001(15) . ?
C7 H7A 1.003(16) . ?
C7 H7B 0.992(16) . ?
C7 H7C 0.986(16) . ?
C8 H8A 0.997(16) . ?
C8 H8B 0.980(15) . ?
C8 H8C 0.969(17) . ?
C9 H9A 0.970(17) . ?
C9 H9B 0.94(2) . ?
C9 H9C 1.01(2) . ?
C10 C11 1.5207(15) . ?
C10 C12 1.5233(14) . ?
C10 H10 0.967(13) . ?
C11 H11A 0.990(16) . ?
C11 H11B 0.982(17) . ?
C11 H11C 1.005(17) . ?
C12 H12A 0.979(16) . ?
C12 H12B 1.001(16) . ?
C12 H12C 0.974(16) . ?
C13 H13A 0.997(14) . ?
C13 H13B 1.007(14) . ?
C13 H13C 0.985(14) . ?
C14 C15 1.4097(14) . ?
C14 C19 1.4191(14) . ?
C15 C16 1.4005(14) . ?
C15 C20 1.5196(14) . ?
C16 C17 1.3802(16) . ?
C16 H16 0.957(14) . ?
C17 C18 1.3833(17) . ?
C17 H17 0.986(15) . ?
C18 C19 1.3935(14) . ?
C18 H18 1.010(15) . ?
C19 C23 1.5152(15) . ?
C20 C22 1.5306(15) . ?
C20 C21 1.5348(14) . ?
C20 H20 0.989(13) . ?
C21 H21A 0.996(16) . ?
C21 H21B 1.009(17) . ?
C21 H21C 1.004(16) . ?
C22 H22A 1.022(14) . ?
C22 H22B 1.006(16) . ?
C22 H22C 1.000(17) . ?
C23 C24 1.5314(15) . ?
C23 C25 1.5325(15) . ?
C23 H23 0.996(13) . ?
C24 H24A 1.028(15) . ?
C24 H24B 0.978(17) . ?
C24 H24C 1.031(17) . ?
C25 H25A 1.018(19) . ?
C25 H25B 0.966(18) . ?
C25 H25C 1.03(2) . ?
C26 C27 1.4409(13) . ?
C26 C31 1.4425(13) . ?
C27 C28 1.3694(14) . ?
C27 H27 0.966(13) . ?
C28 C29 1.4229(14) . ?
C28 H28 0.984(14) . ?
C29 C30 1.4237(14) . ?
C29 B1 1.5131(15) . ?
C30 C31 1.3668(14) . ?
C30 H30 0.985(13) . ?
C31 H31 0.972(13) . ?
B1 C33 1.5993(15) . ?
B1 C42 1.6030(16) . ?
C33 C34 1.4137(16) . ?
C33 C38 1.4150(14) . ?
C34 C35 1.3963(16) . ?
C34 C39 1.5167(15) . ?
C35 C36 1.3896(16) . ?
C35 H35 1.007(15) . ?
C36 C37 1.3876(16) . ?
C36 C40 1.5088(15) . ?
C37 C38 1.3956(14) . ?
C37 H37 1.003(13) . ?
C38 C41 1.5062(15) . ?
C39 H39A 0.982(19) . ?
C39 H39B 0.95(2) . ?
C39 H39C 0.99(2) . ?
C40 H40A 0.993(19) . ?
C40 H40B 0.989(18) . ?
C40 H40C 0.999(19) . ?
C41 H41A 0.999(16) . ?
C41 H41B 0.997(16) . ?
C41 H41C 0.966(15) . ?
C42 C43 1.4065(19) . ?
C42 C47 1.4198(18) . ?
C43 C44 1.4038(17) . ?
C43 C48 1.506(2) . ?
C48 H48A 0.98(2) . ?
C48 H48B 0.99(3) . ?
C48 H48C 0.91(3) . ?
C50 C47 1.497(2) . ?
C50 H50A 1.00(2) . ?
C50 H50B 1.00(2) . ?
C50 H50C 0.99(2) . ?
C47 C46 1.3986(19) . ?
C46 C45 1.378(3) . ?
C46 H46 1.01(2) . ?
C45 C44 1.387(3) . ?
C45 C49 1.515(2) . ?
C44 H44 1.010(18) . ?
C49 H49A 0.91(3) . ?
C49 H49B 0.98(4) . ?
C49 H49C 0.90(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C3 109.67(8) . . ?
C2 N1 C5 121.72(8) . . ?
C3 N1 C5 128.31(8) . . ?
C2 N2 C4 109.79(8) . . ?
C2 N2 C10 121.90(8) . . ?
C4 N2 C10 128.24(8) . . ?
C1 N3 C14 118.23(7) . . ?
C1 N3 C13 119.86(8) . . ?
C14 N3 C13 118.64(7) . . ?
C26 C1 N3 122.57(8) . . ?
C26 C1 C2 119.53(8) . . ?
N3 C1 C2 117.90(8) . . ?
N2 C2 N1 106.59(8) . . ?
N2 C2 C1 126.88(8) . . ?
N1 C2 C1 126.52(8) . . ?
C4 C3 N1 107.05(8) . . ?
C4 C3 C8 128.06(9) . . ?
N1 C3 C8 124.87(9) . . ?
C3 C4 N2 106.88(8) . . ?
C3 C4 C9 127.99(10) . . ?
N2 C4 C9 125.08(9) . . ?
N1 C5 C7 110.50(8) . . ?
N1 C5 C6 112.87(8) . . ?
C7 C5 C6 113.16(9) . . ?
N1 C5 H5 104.0(7) . . ?
C7 C5 H5 107.8(8) . . ?
C6 C5 H5 107.9(7) . . ?
C5 C6 H6A 112.0(9) . . ?
C5 C6 H6B 111.0(9) . . ?
H6A C6 H6B 109.2(12) . . ?
C5 C6 H6C 107.4(9) . . ?
H6A C6 H6C 108.2(12) . . ?
H6B C6 H6C 109.0(12) . . ?
C5 C7 H7A 108.2(9) . . ?
C5 C7 H7B 112.4(9) . . ?
H7A C7 H7B 108.7(12) . . ?
C5 C7 H7C 111.5(9) . . ?
H7A C7 H7C 109.1(12) . . ?
H7B C7 H7C 106.9(13) . . ?
C3 C8 H8A 113.0(9) . . ?
C3 C8 H8B 108.5(9) . . ?
H8A C8 H8B 109.4(12) . . ?
C3 C8 H8C 111.5(9) . . ?
H8A C8 H8C 106.1(13) . . ?
H8B C8 H8C 108.4(13) . . ?
C4 C9 H9A 111.8(10) . . ?
C4 C9 H9B 114.5(12) . . ?
H9A C9 H9B 108.9(16) . . ?
C4 C9 H9C 111.1(11) . . ?
H9A C9 H9C 104.3(15) . . ?
H9B C9 H9C 105.7(16) . . ?
N2 C10 C11 111.89(9) . . ?
N2 C10 C12 110.86(8) . . ?
C11 C10 C12 113.24(9) . . ?
N2 C10 H10 102.9(7) . . ?
C11 C10 H10 108.7(7) . . ?
C12 C10 H10 108.7(7) . . ?
C10 C11 H11A 112.4(9) . . ?
C10 C11 H11B 110.9(9) . . ?
H11A C11 H11B 109.5(13) . . ?
C10 C11 H11C 108.6(9) . . ?
H11A C11 H11C 106.0(13) . . ?
H11B C11 H11C 109.3(13) . . ?
C10 C12 H12A 113.2(9) . . ?
C10 C12 H12B 112.0(9) . . ?
H12A C12 H12B 108.7(12) . . ?
C10 C12 H12C 108.3(9) . . ?
H12A C12 H12C 106.2(12) . . ?
H12B C12 H12C 108.2(12) . . ?
N3 C13 H13A 115.7(8) . . ?
N3 C13 H13B 108.9(8) . . ?
H13A C13 H13B 107.1(11) . . ?
N3 C13 H13C 108.7(8) . . ?
H13A C13 H13C 108.6(11) . . ?
H13B C13 H13C 107.5(11) . . ?
C15 C14 C19 119.43(9) . . ?
C15 C14 N3 121.73(8) . . ?
C19 C14 N3 118.84(8) . . ?
C16 C15 C14 119.06(9) . . ?
C16 C15 C20 118.15(9) . . ?
C14 C15 C20 122.78(9) . . ?
C17 C16 C15 121.40(10) . . ?
C17 C16 H16 120.2(8) . . ?
C15 C16 H16 118.3(8) . . ?
C16 C17 C18 119.49(10) . . ?
C16 C17 H17 119.9(8) . . ?
C18 C17 H17 120.6(8) . . ?
C17 C18 C19 121.36(10) . . ?
C17 C18 H18 119.7(8) . . ?
C19 C18 H18 118.9(8) . . ?
C18 C19 C14 119.15(10) . . ?
C18 C19 C23 119.61(9) . . ?
C14 C19 C23 121.21(9) . . ?
C15 C20 C22 111.08(9) . . ?
C15 C20 C21 111.72(9) . . ?
C22 C20 C21 110.17(9) . . ?
C15 C20 H20 108.0(7) . . ?
C22 C20 H20 108.6(7) . . ?
C21 C20 H20 107.1(7) . . ?
C20 C21 H21A 111.9(9) . . ?
C20 C21 H21B 112.4(9) . . ?
H21A C21 H21B 106.9(13) . . ?
C20 C21 H21C 109.2(9) . . ?
H21A C21 H21C 108.2(12) . . ?
H21B C21 H21C 108.1(13) . . ?
C20 C22 H22A 112.1(8) . . ?
C20 C22 H22B 111.2(9) . . ?
H22A C22 H22B 109.1(12) . . ?
C20 C22 H22C 110.1(9) . . ?
H22A C22 H22C 107.4(12) . . ?
H22B C22 H22C 106.6(13) . . ?
C19 C23 C24 110.27(9) . . ?
C19 C23 C25 113.88(10) . . ?
C24 C23 C25 110.17(9) . . ?
C19 C23 H23 107.5(8) . . ?
C24 C23 H23 108.0(7) . . ?
C25 C23 H23 106.8(8) . . ?
C23 C24 H24A 109.7(8) . . ?
C23 C24 H24B 110.3(9) . . ?
H24A C24 H24B 108.5(12) . . ?
C23 C24 H24C 110.0(9) . . ?
H24A C24 H24C 109.2(12) . . ?
H24B C24 H24C 109.1(13) . . ?
C23 C25 H25A 110.3(10) . . ?
C23 C25 H25B 110.8(10) . . ?
H25A C25 H25B 108.4(14) . . ?
C23 C25 H25C 110.9(11) . . ?
H25A C25 H25C 108.7(15) . . ?
H25B C25 H25C 107.7(15) . . ?
C1 C26 C27 122.77(8) . . ?
C1 C26 C31 122.34(8) . . ?
C27 C26 C31 114.86(8) . . ?
C28 C27 C26 121.40(9) . . ?
C28 C27 H27 120.5(7) . . ?
C26 C27 H27 118.1(7) . . ?
C27 C28 C29 123.43(9) . . ?
C27 C28 H28 118.4(8) . . ?
C29 C28 H28 118.1(8) . . ?
C28 C29 C30 114.50(9) . . ?
C28 C29 B1 121.83(9) . . ?
C30 C29 B1 123.44(9) . . ?
C31 C30 C29 123.34(9) . . ?
C31 C30 H30 117.9(7) . . ?
C29 C30 H30 118.8(7) . . ?
C30 C31 C26 121.41(9) . . ?
C30 C31 H31 120.1(8) . . ?
C26 C31 H31 118.2(8) . . ?
C29 B1 C33 120.22(9) . . ?
C29 B1 C42 119.05(9) . . ?
C33 B1 C42 120.58(9) . . ?
C34 C33 C38 116.94(9) . . ?
C34 C33 B1 120.99(9) . . ?
C38 C33 B1 122.05(9) . . ?
C35 C34 C33 120.55(10) . . ?
C35 C34 C39 116.32(10) . . ?
C33 C34 C39 123.14(10) . . ?
C36 C35 C34 122.22(10) . . ?
C36 C35 H35 119.3(8) . . ?
C34 C35 H35 118.5(8) . . ?
C37 C36 C35 117.45(10) . . ?
C37 C36 C40 121.40(10) . . ?
C35 C36 C40 121.11(10) . . ?
C36 C37 C38 121.86(10) . . ?
C36 C37 H37 119.9(8) . . ?
C38 C37 H37 118.2(8) . . ?
C37 C38 C33 120.94(10) . . ?
C37 C38 C41 118.35(9) . . ?
C33 C38 C41 120.65(9) . . ?
C34 C39 H39A 114.8(10) . . ?
C34 C39 H39B 111.7(12) . . ?
H39A C39 H39B 109.7(15) . . ?
C34 C39 H39C 110.8(13) . . ?
H39A C39 H39C 105.9(16) . . ?
H39B C39 H39C 103.1(17) . . ?
C36 C40 H40A 111.5(10) . . ?
C36 C40 H40B 110.5(10) . . ?
H40A C40 H40B 107.7(14) . . ?
C36 C40 H40C 112.2(11) . . ?
H40A C40 H40C 107.1(15) . . ?
H40B C40 H40C 107.6(14) . . ?
C38 C41 H41A 110.1(9) . . ?
C38 C41 H41B 111.5(9) . . ?
H41A C41 H41B 108.6(12) . . ?
C38 C41 H41C 111.9(9) . . ?
H41A C41 H41C 105.8(12) . . ?
H41B C41 H41C 108.7(12) . . ?
C43 C42 C47 117.27(11) . . ?
C43 C42 B1 121.47(11) . . ?
C47 C42 B1 121.18(11) . . ?
C44 C43 C42 120.56(14) . . ?
C44 C43 C48 117.18(14) . . ?
C42 C43 C48 122.26(11) . . ?
C43 C48 H48A 116.9(11) . . ?
C43 C48 H48B 110.9(15) . . ?
H48A C48 H48B 100.8(18) . . ?
C43 C48 H48C 113.2(17) . . ?
H48A C48 H48C 113.7(19) . . ?
H48B C48 H48C 99(2) . . ?
C47 C50 H50A 112.6(11) . . ?
C47 C50 H50B 111.0(12) . . ?
H50A C50 H50B 106.2(15) . . ?
C47 C50 H50C 111.8(12) . . ?
H50A C50 H50C 107.2(16) . . ?
H50B C50 H50C 107.9(16) . . ?
C46 C47 C42 120.24(15) . . ?
C46 C47 C50 118.34(14) . . ?
C42 C47 C50 121.39(12) . . ?
C45 C46 C47 122.26(15) . . ?
C45 C46 H46 119.8(12) . . ?
C47 C46 H46 117.9(12) . . ?
C46 C45 C44 117.81(13) . . ?
C46 C45 C49 120.7(2) . . ?
C44 C45 C49 121.5(2) . . ?
C45 C44 C43 121.79(16) . . ?
C45 C44 H44 120.8(10) . . ?
C43 C44 H44 117.4(10) . . ?
C45 C49 H49A 114(2) . . ?
C45 C49 H49B 110(2) . . ?
H49A C49 H49B 93(3) . . ?
C45 C49 H49C 117(2) . . ?
H49A C49 H49C 118(3) . . ?
H49B C49 H49C 100(3) . . ?

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
C14 N3 C1 C26 119.94(10) . . . . ?
C13 N3 C1 C26 -80.75(11) . . . . ?
C14 N3 C1 C2 -59.97(11) . . . . ?
C13 N3 C1 C2 99.35(10) . . . . ?
C4 N2 C2 N1 -0.24(10) . . . . ?
C10 N2 C2 N1 -177.53(8) . . . . ?
C4 N2 C2 C1 178.88(9) . . . . ?
C10 N2 C2 C1 1.60(14) . . . . ?
C3 N1 C2 N2 0.54(10) . . . . ?
C5 N1 C2 N2 174.78(8) . . . . ?
C3 N1 C2 C1 -178.59(9) . . . . ?
C5 N1 C2 C1 -4.34(14) . . . . ?
C26 C1 C2 N2 -83.43(12) . . . . ?
N3 C1 C2 N2 96.47(11) . . . . ?
C26 C1 C2 N1 95.52(11) . . . . ?
N3 C1 C2 N1 -84.57(12) . . . . ?
C2 N1 C3 C4 -0.63(11) . . . . ?
C5 N1 C3 C4 -174.39(9) . . . . ?
C2 N1 C3 C8 -179.37(10) . . . . ?
C5 N1 C3 C8 6.86(16) . . . . ?
N1 C3 C4 N2 0.46(11) . . . . ?
C8 C3 C4 N2 179.15(10) . . . . ?
N1 C3 C4 C9 -176.96(11) . . . . ?
C8 C3 C4 C9 1.73(19) . . . . ?
C2 N2 C4 C3 -0.15(11) . . . . ?
C10 N2 C4 C3 176.92(9) . . . . ?
C2 N2 C4 C9 177.38(10) . . . . ?
C10 N2 C4 C9 -5.56(17) . . . . ?
C2 N1 C5 C7 -100.11(10) . . . . ?
C3 N1 C5 C7 72.98(12) . . . . ?
C2 N1 C5 C6 132.06(9) . . . . ?
C3 N1 C5 C6 -54.85(13) . . . . ?
C2 N2 C10 C11 -120.71(10) . . . . ?
C4 N2 C10 C11 62.54(13) . . . . ?
C2 N2 C10 C12 111.82(10) . . . . ?
C4 N2 C10 C12 -64.92(13) . . . . ?
C1 N3 C14 C15 98.84(10) . . . . ?
C13 N3 C14 C15 -60.73(12) . . . . ?
C1 N3 C14 C19 -81.31(11) . . . . ?
C13 N3 C14 C19 119.12(10) . . . . ?
C19 C14 C15 C16 -3.51(13) . . . . ?
N3 C14 C15 C16 176.34(8) . . . . ?
C19 C14 C15 C20 175.49(8) . . . . ?
N3 C14 C15 C20 -4.66(14) . . . . ?
C14 C15 C16 C17 1.70(15) . . . . ?
C20 C15 C16 C17 -177.35(9) . . . . ?
C15 C16 C17 C18 0.99(16) . . . . ?
C16 C17 C18 C19 -1.86(16) . . . . ?
C17 C18 C19 C14 0.02(15) . . . . ?
C17 C18 C19 C23 -177.82(9) . . . . ?
C15 C14 C19 C18 2.68(14) . . . . ?
N3 C14 C19 C18 -177.17(8) . . . . ?
C15 C14 C19 C23 -179.52(9) . . . . ?
N3 C14 C19 C23 0.63(13) . . . . ?
C16 C15 C20 C22 -67.72(12) . . . . ?
C14 C15 C20 C22 113.27(10) . . . . ?
C16 C15 C20 C21 55.73(12) . . . . ?
C14 C15 C20 C21 -123.28(10) . . . . ?
C18 C19 C23 C24 89.43(11) . . . . ?
C14 C19 C23 C24 -88.36(11) . . . . ?
C18 C19 C23 C25 -35.00(14) . . . . ?
C14 C19 C23 C25 147.21(10) . . . . ?
N3 C1 C26 C27 4.47(14) . . . . ?
C2 C1 C26 C27 -175.63(9) . . . . ?
N3 C1 C26 C31 -173.44(8) . . . . ?
C2 C1 C26 C31 6.46(14) . . . . ?
C1 C26 C27 C28 -169.81(10) . . . . ?
C31 C26 C27 C28 8.25(14) . . . . ?
C26 C27 C28 C29 0.51(16) . . . . ?
C27 C28 C29 C30 -6.26(16) . . . . ?
C27 C28 C29 B1 168.49(11) . . . . ?
C28 C29 C30 C31 2.93(15) . . . . ?
B1 C29 C30 C31 -171.72(10) . . . . ?
C29 C30 C31 C26 6.12(16) . . . . ?
C1 C26 C31 C30 166.60(9) . . . . ?
C27 C26 C31 C30 -11.46(14) . . . . ?
C28 C29 B1 C33 -158.51(10) . . . . ?
C30 C29 B1 C33 15.76(16) . . . . ?
C28 C29 B1 C42 16.97(16) . . . . ?
C30 C29 B1 C42 -168.76(10) . . . . ?
C29 B1 C33 C34 59.82(14) . . . . ?
C42 B1 C33 C34 -115.60(12) . . . . ?
C29 B1 C33 C38 -122.13(11) . . . . ?
C42 B1 C33 C38 62.45(14) . . . . ?
C38 C33 C34 C35 -2.08(15) . . . . ?
B1 C33 C34 C35 176.06(10) . . . . ?
C38 C33 C34 C39 177.65(11) . . . . ?
B1 C33 C34 C39 -4.20(16) . . . . ?
C33 C34 C35 C36 0.64(17) . . . . ?
C39 C34 C35 C36 -179.11(11) . . . . ?
C34 C35 C36 C37 0.49(16) . . . . ?
C34 C35 C36 C40 178.26(10) . . . . ?
C35 C36 C37 C38 -0.07(15) . . . . ?
C40 C36 C37 C38 -177.84(10) . . . . ?
C36 C37 C38 C33 -1.47(15) . . . . ?
C36 C37 C38 C41 175.54(9) . . . . ?
C34 C33 C38 C37 2.49(14) . . . . ?
B1 C33 C38 C37 -175.63(9) . . . . ?
C34 C33 C38 C41 -174.44(9) . . . . ?
B1 C33 C38 C41 7.43(14) . . . . ?
C29 B1 C42 C43 65.71(14) . . . . ?
C33 B1 C42 C43 -118.82(12) . . . . ?
C29 B1 C42 C47 -111.19(12) . . . . ?
C33 B1 C42 C47 64.28(14) . . . . ?
C47 C42 C43 C44 -1.33(16) . . . . ?
B1 C42 C43 C44 -178.35(10) . . . . ?
C47 C42 C43 C48 179.25(12) . . . . ?
B1 C42 C43 C48 2.23(17) . . . . ?
C43 C42 C47 C46 -1.10(16) . . . . ?
B1 C42 C47 C46 175.93(11) . . . . ?
C43 C42 C47 C50 -179.19(12) . . . . ?
B1 C42 C47 C50 -2.17(17) . . . . ?
C42 C47 C46 C45 2.26(19) . . . . ?
C50 C47 C46 C45 -179.58(13) . . . . ?
C47 C46 C45 C44 -0.9(2) . . . . ?
C47 C46 C45 C49 178.92(15) . . . . ?
C46 C45 C44 C43 -1.6(2) . . . . ?
C49 C45 C44 C43 178.56(15) . . . . ?
C42 C43 C44 C45 2.78(19) . . . . ?
C48 C43 C44 C45 -177.77(13) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.035


