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

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

data_1tpe4c1t1_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2017975'
loop_
_audit_author_name
_audit_author_address
'Dr Vijay Thiruvenkatam'
;Karunya University
India
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2020-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H33 Cl N2'
_chemical_formula_sum            'C47 H33 Cl N2'
_chemical_formula_weight         661.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4495(3)
_cell_length_b                   11.2688(3)
_cell_length_c                   18.2721(6)
_cell_angle_alpha                73.3150(10)
_cell_angle_beta                 82.2680(10)
_cell_angle_gamma                74.3530(10)
_cell_volume                     1791.27(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19562
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5438
_reflns_number_total             6488
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.5770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.78663(12) -0.13605(6) 0.63686(5) 0.1307(4) Uani 1 1 d . . . . .
N1 N 0.77284(15) 0.60361(13) 0.56593(8) 0.0492(3) Uani 1 1 d . . . . .
N2 N 0.78687(15) 0.40908(13) 0.55691(7) 0.0460(3) Uani 1 1 d . . . . .
C1 C 0.89842(19) 0.35888(17) 0.83960(9) 0.0520(4) Uani 1 1 d . . . . .
C2 C 0.9258(2) 0.31576(17) 0.92270(10) 0.0554(4) Uani 1 1 d . . . . .
C3 C 1.0577(2) 0.25535(17) 0.95106(10) 0.0563(4) Uani 1 1 d . . . . .
C4 C 1.2013(2) 0.23884(18) 0.90476(10) 0.0561(4) Uani 1 1 d . . . . .
C5 C 1.2410(2) 0.3374(2) 0.84764(11) 0.0672(5) Uani 1 1 d . . . . .
H5 H 1.1738 0.4163 0.8347 0.081 Uiso 1 1 calc R . . . .
C6 C 1.3777(3) 0.3209(3) 0.80972(13) 0.0841(7) Uani 1 1 d . . . . .
H6 H 1.4018 0.3886 0.7716 0.101 Uiso 1 1 calc R . . . .
C7 C 1.4786(3) 0.2059(3) 0.82749(14) 0.0911(8) Uani 1 1 d . . . . .
H7 H 1.5711 0.1955 0.8017 0.109 Uiso 1 1 calc R . . . .
C8 C 1.4427(3) 0.1060(3) 0.88352(14) 0.0895(7) Uani 1 1 d . . . . .
H8 H 1.5108 0.0274 0.8956 0.107 Uiso 1 1 calc R . . . .
C9 C 1.3050(2) 0.1220(2) 0.92218(12) 0.0722(6) Uani 1 1 d . . . . .
H9 H 1.2815 0.0539 0.9602 0.087 Uiso 1 1 calc R . . . .
C10 C 1.0694(2) 0.19916(18) 1.03613(10) 0.0578(4) Uani 1 1 d . . . . .
C11 C 1.1614(3) 0.2347(2) 1.07452(12) 0.0744(6) Uani 1 1 d . . . . .
H11 H 1.2181 0.2910 1.0476 0.089 Uiso 1 1 calc R . . . .
C12 C 1.1687(4) 0.1861(3) 1.15302(14) 0.1052(9) Uani 1 1 d . . . . .
H12 H 1.2318 0.2083 1.1788 0.126 Uiso 1 1 calc R . . . .
C13 C 1.0818(4) 0.1046(3) 1.19295(15) 0.1170(11) Uani 1 1 d . . . . .
H13 H 1.0858 0.0729 1.2458 0.140 Uiso 1 1 calc R . . . .
C14 C 0.9901(4) 0.0702(2) 1.15525(15) 0.1001(9) Uani 1 1 d . . . . .
H14 H 0.9300 0.0171 1.1826 0.120 Uiso 1 1 calc R . . . .
C15 C 0.9866(3) 0.1140(2) 1.07693(12) 0.0772(6) Uani 1 1 d . . . . .
H15 H 0.9285 0.0863 1.0512 0.093 Uiso 1 1 calc R . . . .
C16 C 0.7903(2) 0.33450(19) 0.97491(11) 0.0615(5) Uani 1 1 d . . . . .
C17 C 0.6776(3) 0.2812(3) 0.96927(14) 0.0818(6) Uani 1 1 d . . . . .
H17 H 0.6849 0.2410 0.9306 0.098 Uiso 1 1 calc R . . . .
C18 C 0.5558(3) 0.2862(3) 1.01914(19) 0.1104(10) Uani 1 1 d . . . . .
H18 H 0.4825 0.2481 1.0150 0.132 Uiso 1 1 calc R . . . .
C19 C 0.5428(4) 0.3477(4) 1.0751(2) 0.1215(12) Uani 1 1 d . . . . .
H19 H 0.4611 0.3500 1.1098 0.146 Uiso 1 1 calc R . . . .
C20 C 0.6501(4) 0.4060(3) 1.08036(15) 0.1035(9) Uani 1 1 d . . . . .
H20 H 0.6389 0.4501 1.1175 0.124 Uiso 1 1 calc R . . . .
C21 C 0.7747(3) 0.3995(2) 1.03070(12) 0.0751(6) Uani 1 1 d . . . . .
H21 H 0.8474 0.4384 1.0347 0.090 Uiso 1 1 calc R . . . .
C22 C 0.9420(3) 0.27672(19) 0.79316(12) 0.0717(6) Uani 1 1 d . . . . .
H22 H 0.9974 0.1943 0.8132 0.086 Uiso 1 1 calc R . . . .
C23 C 0.9060(2) 0.31287(19) 0.71812(11) 0.0679(5) Uani 1 1 d . . . . .
H23 H 0.9362 0.2542 0.6888 0.082 Uiso 1 1 calc R . . . .
C24 C 0.82571(18) 0.43497(16) 0.68553(9) 0.0467(4) Uani 1 1 d . . . . .
C25 C 0.7840(2) 0.51854(18) 0.73163(10) 0.0575(4) Uani 1 1 d . . . . .
H25 H 0.7316 0.6019 0.7113 0.069 Uiso 1 1 calc R . . . .
C26 C 0.8186(2) 0.48060(18) 0.80699(10) 0.0606(5) Uani 1 1 d . . . . .
H26 H 0.7873 0.5386 0.8367 0.073 Uiso 1 1 calc R . . . .
C27 C 0.79309(17) 0.48300(16) 0.60403(9) 0.0462(4) Uani 1 1 d . . . . .
C28 C 0.75229(18) 0.61066(16) 0.49117(9) 0.0470(4) Uani 1 1 d . . . . .
C29 C 0.72510(19) 0.73586(17) 0.43417(10) 0.0512(4) Uani 1 1 d . . . . .
C30 C 0.6856(3) 0.84681(19) 0.45901(12) 0.0700(5) Uani 1 1 d . . . . .
H30 H 0.6708 0.8407 0.5112 0.084 Uiso 1 1 calc R . . . .
C31 C 0.6680(3) 0.9655(2) 0.40766(14) 0.0814(6) Uani 1 1 d . . . . .
H31 H 0.6432 1.0383 0.4255 0.098 Uiso 1 1 calc R . . . .
C32 C 0.6868(3) 0.9768(2) 0.33050(13) 0.0782(6) Uani 1 1 d . . . . .
H32 H 0.6768 1.0569 0.2959 0.094 Uiso 1 1 calc R . . . .
C33 C 0.7204(3) 0.8693(2) 0.30485(12) 0.0755(6) Uani 1 1 d . . . . .
H33 H 0.7303 0.8767 0.2525 0.091 Uiso 1 1 calc R . . . .
C34 C 0.7400(2) 0.74950(19) 0.35587(10) 0.0637(5) Uani 1 1 d . . . . .
H34 H 0.7634 0.6773 0.3374 0.076 Uiso 1 1 calc R . . . .
C35 C 0.76054(17) 0.49077(16) 0.48398(9) 0.0448(4) Uani 1 1 d . . . . .
C36 C 0.74493(18) 0.43809(15) 0.42061(9) 0.0453(4) Uani 1 1 d . . . . .
C37 C 0.8625(2) 0.4108(2) 0.36927(11) 0.0618(5) Uani 1 1 d . . . . .
H37 H 0.9511 0.4290 0.3732 0.074 Uiso 1 1 calc R . . . .
C38 C 0.8503(3) 0.3569(2) 0.31221(12) 0.0711(6) Uani 1 1 d . . . . .
H38 H 0.9299 0.3400 0.2777 0.085 Uiso 1 1 calc R . . . .
C39 C 0.7212(3) 0.3285(2) 0.30633(12) 0.0703(6) Uani 1 1 d . . . . .
H39 H 0.7130 0.2921 0.2679 0.084 Uiso 1 1 calc R . . . .
C40 C 0.6035(2) 0.3537(2) 0.35735(12) 0.0709(6) Uani 1 1 d . . . . .
H40 H 0.5161 0.3334 0.3538 0.085 Uiso 1 1 calc R . . . .
C41 C 0.6150(2) 0.40930(18) 0.41402(11) 0.0573(4) Uani 1 1 d . . . . .
H41 H 0.5346 0.4274 0.4479 0.069 Uiso 1 1 calc R . . . .
C42 C 0.78829(18) 0.27651(16) 0.57697(9) 0.0473(4) Uani 1 1 d . . . . .
C43 C 0.9113(2) 0.1898(2) 0.55883(11) 0.0666(5) Uani 1 1 d . . . . .
H43 H 0.9936 0.2170 0.5334 0.080 Uiso 1 1 calc R . . . .
C44 C 0.9120(3) 0.0622(2) 0.57855(13) 0.0814(7) Uani 1 1 d . . . . .
H44 H 0.9957 0.0024 0.5679 0.098 Uiso 1 1 calc R . . . .
C45 C 0.7886(3) 0.02401(19) 0.61398(13) 0.0766(7) Uani 1 1 d . . . . .
C46 C 0.6663(3) 0.1100(2) 0.63317(14) 0.0806(7) Uani 1 1 d . . . . .
H46 H 0.5841 0.0826 0.6586 0.097 Uiso 1 1 calc R . . . .
C47 C 0.6661(2) 0.23763(18) 0.61436(12) 0.0635(5) Uani 1 1 d . . . . .
H47 H 0.5837 0.2969 0.6269 0.076 Uiso 1 1 calc R . . . .


_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
Cl1 C45 1.735(2) . ?
N1 C27 1.312(2) . ?
N1 C28 1.382(2) . ?
N2 C27 1.375(2) . ?
N2 C35 1.395(2) . ?
N2 C42 1.429(2) . ?
C1 C2 1.491(2) . ?
C1 C22 1.378(2) . ?
C1 C26 1.378(3) . ?
C2 C3 1.342(3) . ?
C2 C16 1.495(3) . ?
C3 C4 1.496(3) . ?
C3 C10 1.507(2) . ?
C4 C5 1.384(3) . ?
C4 C9 1.393(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(3) . ?
C10 C15 1.388(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(3) . ?
C16 C21 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(3) . ?
C24 C25 1.385(2) . ?
C24 C27 1.475(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(2) . ?
C26 H26 0.9300 . ?
C28 C29 1.475(2) . ?
C28 C35 1.375(2) . ?
C29 C30 1.392(3) . ?
C29 C34 1.386(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.484(2) . ?
C36 C37 1.382(2) . ?
C36 C41 1.380(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.373(2) . ?
C42 C47 1.371(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(3) . ?
C45 C46 1.371(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.379(3) . ?
C47 H47 0.9300 . ?

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
C27 N1 C28 106.83(13) . . ?
C27 N2 C35 107.19(13) . . ?
C27 N2 C42 128.60(13) . . ?
C35 N2 C42 123.82(13) . . ?
C22 C1 C2 121.77(17) . . ?
C22 C1 C26 116.83(16) . . ?
C26 C1 C2 121.23(15) . . ?
C1 C2 C16 114.60(16) . . ?
C3 C2 C1 124.49(17) . . ?
C3 C2 C16 120.70(16) . . ?
C2 C3 C4 125.27(16) . . ?
C2 C3 C10 120.00(17) . . ?
C4 C3 C10 114.73(16) . . ?
C5 C4 C3 122.94(18) . . ?
C5 C4 C9 117.53(19) . . ?
C9 C4 C3 119.41(17) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C3 119.83(17) . . ?
C11 C10 C15 119.42(18) . . ?
C15 C10 C3 120.73(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C2 118.76(18) . . ?
C17 C16 C21 118.5(2) . . ?
C21 C16 C2 122.73(19) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C1 C22 H22 119.0 . . ?
C23 C22 C1 122.02(18) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.07(17) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 117.08(16) . . ?
C23 C24 C27 123.85(15) . . ?
C25 C24 C27 118.89(15) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.30(17) . . ?
C26 C25 H25 119.3 . . ?
C1 C26 H26 119.2 . . ?
C25 C26 C1 121.68(16) . . ?
C25 C26 H26 119.2 . . ?
N1 C27 N2 110.85(14) . . ?
N1 C27 C24 123.50(14) . . ?
N2 C27 C24 125.57(15) . . ?
N1 C28 C29 119.47(14) . . ?
C35 C28 N1 109.85(14) . . ?
C35 C28 C29 130.68(15) . . ?
C30 C29 C28 119.32(16) . . ?
C34 C29 C28 123.16(16) . . ?
C34 C29 C30 117.50(17) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(2) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.77(19) . . ?
C33 C34 H34 119.6 . . ?
N2 C35 C36 119.60(14) . . ?
C28 C35 N2 105.28(13) . . ?
C28 C35 C36 135.11(15) . . ?
C37 C36 C35 120.69(15) . . ?
C41 C36 C35 120.67(14) . . ?
C41 C36 C37 118.56(15) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.88(18) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.08(19) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.88(18) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.11(19) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.49(17) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 N2 119.89(16) . . ?
C47 C42 N2 119.27(15) . . ?
C47 C42 C43 120.83(18) . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.5(2) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 Cl1 119.9(2) . . ?
C44 C45 C46 121.0(2) . . ?
C46 C45 Cl1 119.0(2) . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(2) . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C46 119.6(2) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?

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

data_vjtpeba_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2017973'
loop_
_audit_author_name
_audit_author_address
'Vedichi Madhu'
;Department of Chemistry, Karunya University
India
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2020-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H34 N2'
_chemical_formula_sum            'C47 H34 N2'
_chemical_formula_weight         626.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3970(14)
_cell_length_b                   10.5684(15)
_cell_length_c                   19.829(3)
_cell_angle_alpha                100.913(3)
_cell_angle_beta                 91.886(4)
_cell_angle_gamma                113.365(3)
_cell_volume                     1762.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2442
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1850
_diffrn_reflns_av_unetI/netI     0.1775
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36182
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3166
_reflns_number_total             8792
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2186
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2977(3) 0.5488(2) 0.57806(13) 0.0538(7) Uani 1 1 d . . . . .
N2 N 0.2512(3) 0.3283(3) 0.52824(13) 0.0538(7) Uani 1 1 d . . . . .
C1 C 0.3558(4) 0.2974(3) 0.77555(17) 0.0589(9) Uani 1 1 d . . . . .
C2 C 0.3707(4) 0.2543(3) 0.84182(17) 0.0634(9) Uani 1 1 d . . . . .
C3 C 0.5076(5) 0.2889(3) 0.87867(18) 0.0664(10) Uani 1 1 d . . . . .
C4 C 0.6628(5) 0.3553(4) 0.8521(2) 0.0709(10) Uani 1 1 d . . . . .
C5 C 0.6898(5) 0.3071(4) 0.7862(2) 0.0836(12) Uani 1 1 d . . . . .
H5 H 0.6088 0.2334 0.7562 0.100 Uiso 1 1 calc R . . . .
C6 C 0.8329(7) 0.3652(6) 0.7641(3) 0.1090(16) Uani 1 1 d . . . . .
H6 H 0.8476 0.3328 0.7191 0.131 Uiso 1 1 calc R . . . .
C7 C 0.9554(7) 0.4715(7) 0.8082(4) 0.122(2) Uani 1 1 d . . . . .
H7 H 1.0535 0.5092 0.7934 0.147 Uiso 1 1 calc R . . . .
C8 C 0.9326(6) 0.5219(5) 0.8741(3) 0.1118(16) Uani 1 1 d . . . . .
H8 H 1.0148 0.5950 0.9038 0.134 Uiso 1 1 calc R . . . .
C9 C 0.7869(5) 0.4636(4) 0.8963(2) 0.0900(12) Uani 1 1 d . . . . .
H9 H 0.7720 0.4972 0.9412 0.108 Uiso 1 1 calc R . . . .
C10 C 0.5167(4) 0.2644(4) 0.95026(18) 0.0693(10) Uani 1 1 d . . . . .
C11 C 0.6074(5) 0.1973(5) 0.9684(3) 0.1051(15) Uani 1 1 d . . . . .
H11 H 0.6591 0.1634 0.9353 0.126 Uiso 1 1 calc R . . . .
C12 C 0.6220(7) 0.1800(7) 1.0362(4) 0.147(2) Uani 1 1 d . . . . .
H12 H 0.6886 0.1408 1.0491 0.176 Uiso 1 1 calc R . . . .
C13 C 0.5356(9) 0.2222(6) 1.0842(3) 0.141(3) Uani 1 1 d . . . . .
H13 H 0.5400 0.2073 1.1288 0.169 Uiso 1 1 calc R . . . .
C14 C 0.4454(7) 0.2849(5) 1.0651(2) 0.127(2) Uani 1 1 d . . . . .
H14 H 0.3882 0.3131 1.0974 0.152 Uiso 1 1 calc R . . . .
C15 C 0.4350(6) 0.3084(4) 1.0005(2) 0.0936(13) Uani 1 1 d . . . . .
H15 H 0.3733 0.3538 0.9896 0.112 Uiso 1 1 calc R . . . .
C16 C 0.2193(4) 0.1755(4) 0.86625(17) 0.0639(9) Uani 1 1 d . . . . .
C17 C 0.1065(5) 0.2291(5) 0.8675(2) 0.0983(14) Uani 1 1 d . . . . .
H17 H 0.1262 0.3111 0.8516 0.118 Uiso 1 1 calc R . . . .
C18 C -0.0328(6) 0.1643(6) 0.8914(3) 0.1216(19) Uani 1 1 d . . . . .
H18 H -0.1057 0.2036 0.8928 0.146 Uiso 1 1 calc R . . . .
C19 C -0.0651(6) 0.0423(6) 0.9132(2) 0.1106(17) Uani 1 1 d . . . . .
H19 H -0.1591 -0.0011 0.9305 0.133 Uiso 1 1 calc R . . . .
C20 C 0.0418(6) -0.0163(5) 0.90966(19) 0.0877(12) Uani 1 1 d . . . . .
H20 H 0.0187 -0.1015 0.9230 0.105 Uiso 1 1 calc R . . . .
C21 C 0.1829(4) 0.0501(4) 0.88651(16) 0.0669(10) Uani 1 1 d . . . . .
H21 H 0.2548 0.0097 0.8845 0.080 Uiso 1 1 calc R . . . .
C22 C 0.2682(4) 0.2005(3) 0.71667(18) 0.0671(10) Uani 1 1 d . . . . .
H22 H 0.2236 0.1050 0.7174 0.081 Uiso 1 1 calc R . . . .
C23 C 0.2451(4) 0.2414(3) 0.65692(18) 0.0637(9) Uani 1 1 d . . . . .
H23 H 0.1871 0.1733 0.6179 0.076 Uiso 1 1 calc R . . . .
C24 C 0.3074(4) 0.3834(3) 0.65414(16) 0.0525(8) Uani 1 1 d . . . . .
C25 C 0.3951(5) 0.4796(3) 0.71228(18) 0.0733(10) Uani 1 1 d . . . . .
H25 H 0.4391 0.5751 0.7116 0.088 Uiso 1 1 calc R . . . .
C26 C 0.4196(5) 0.4382(3) 0.77168(18) 0.0762(11) Uani 1 1 d . . . . .
H26 H 0.4805 0.5063 0.8102 0.091 Uiso 1 1 calc R . . . .
C27 C 0.2829(4) 0.4189(3) 0.58773(16) 0.0516(8) Uani 1 1 d . . . . .
C28 C 0.2738(4) 0.5374(3) 0.50686(16) 0.0515(8) Uani 1 1 d . . . . .
C29 C 0.2439(4) 0.3998(3) 0.47745(16) 0.0530(8) Uani 1 1 d . . . . .
C30 C 0.3211(4) 0.6722(3) 0.63072(16) 0.0542(8) Uani 1 1 d . . . . .
C31 C 0.2013(5) 0.6750(4) 0.66782(19) 0.0749(10) Uani 1 1 d . . . . .
H31 H 0.1033 0.6002 0.6572 0.090 Uiso 1 1 calc R . . . .
C32 C 0.2276(6) 0.7901(5) 0.7212(2) 0.0909(13) Uani 1 1 d . . . . .
H32 H 0.1470 0.7932 0.7465 0.109 Uiso 1 1 calc R . . . .
C33 C 0.3731(6) 0.8995(4) 0.7365(2) 0.0856(13) Uani 1 1 d . . . . .
H33 H 0.3920 0.9760 0.7730 0.103 Uiso 1 1 calc R . . . .
C34 C 0.4903(5) 0.8957(4) 0.6981(2) 0.0780(11) Uani 1 1 d . . . . .
H34 H 0.5882 0.9709 0.7081 0.094 Uiso 1 1 calc R . . . .
C35 C 0.4651(4) 0.7827(3) 0.64510(19) 0.0677(10) Uani 1 1 d . . . . .
H35 H 0.5451 0.7810 0.6191 0.081 Uiso 1 1 calc R . . . .
C36 C 0.2787(4) 0.6593(3) 0.47917(16) 0.0548(8) Uani 1 1 d . . . . .
C37 C 0.1520(4) 0.6937(4) 0.4786(2) 0.0755(11) Uani 1 1 d . . . . .
H37 H 0.0617 0.6388 0.4952 0.091 Uiso 1 1 calc R . . . .
C38 C 0.1575(5) 0.8091(4) 0.4536(2) 0.0872(13) Uani 1 1 d . . . . .
H38 H 0.0723 0.8330 0.4543 0.105 Uiso 1 1 calc R . . . .
C39 C 0.2888(5) 0.8874(4) 0.4281(2) 0.0868(12) Uani 1 1 d . . . . .
H39 H 0.2918 0.9636 0.4103 0.104 Uiso 1 1 calc R . . . .
C40 C 0.4162(5) 0.8555(4) 0.4282(2) 0.0810(12) Uani 1 1 d . . . . .
H40 H 0.5059 0.9105 0.4114 0.097 Uiso 1 1 calc R . . . .
C41 C 0.4104(4) 0.7410(3) 0.45353(18) 0.0697(10) Uani 1 1 d . . . . .
H41 H 0.4967 0.7186 0.4533 0.084 Uiso 1 1 calc R . . . .
C42 C 0.2076(4) 0.3232(3) 0.40502(17) 0.0579(8) Uani 1 1 d . . . . .
C43 C 0.2326(4) 0.3873(4) 0.34924(18) 0.0730(10) Uani 1 1 d . . . . .
H43 H 0.2715 0.4852 0.3569 0.088 Uiso 1 1 calc R . . . .
C44 C 0.2007(5) 0.3078(5) 0.2820(2) 0.0913(13) Uani 1 1 d . . . . .
H44 H 0.2193 0.3530 0.2452 0.110 Uiso 1 1 calc R . . . .
C45 C 0.1418(5) 0.1629(5) 0.2692(2) 0.0957(13) Uani 1 1 d . . . . .
H45 H 0.1208 0.1096 0.2242 0.115 Uiso 1 1 calc R . . . .
C46 C 0.1144(5) 0.0980(4) 0.3244(2) 0.0899(12) Uani 1 1 d . . . . .
H46 H 0.0746 -0.0001 0.3163 0.108 Uiso 1 1 calc R . . . .
C47 C 0.1448(4) 0.1749(4) 0.39062(19) 0.0709(10) Uani 1 1 d . . . . .
H47 H 0.1236 0.1284 0.4269 0.085 Uiso 1 1 calc R . . . .


_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 C27 1.375(3) . ?
N1 C28 1.397(4) . ?
N1 C30 1.443(4) . ?
N2 C27 1.311(4) . ?
N2 C29 1.384(4) . ?
C1 C2 1.490(4) . ?
C1 C22 1.381(5) . ?
C1 C26 1.384(4) . ?
C2 C3 1.337(5) . ?
C2 C16 1.487(5) . ?
C3 C4 1.508(5) . ?
C3 C10 1.496(5) . ?
C4 C5 1.380(5) . ?
C4 C9 1.390(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(5) . ?
C10 C15 1.398(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.349(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(5) . ?
C16 C21 1.373(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(4) . ?
C24 C25 1.368(5) . ?
C24 C27 1.471(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9300 . ?
C28 C29 1.370(4) . ?
C28 C36 1.479(4) . ?
C29 C42 1.464(4) . ?
C30 C31 1.372(4) . ?
C30 C35 1.368(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(4) . ?
C36 C41 1.377(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.361(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.366(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(4) . ?
C42 C47 1.404(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.362(5) . ?
C47 H47 0.9300 . ?

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
C27 N1 C28 107.3(2) . . ?
C27 N1 C30 127.3(2) . . ?
C28 N1 C30 125.3(2) . . ?
C27 N2 C29 106.7(2) . . ?
C22 C1 C2 121.6(3) . . ?
C22 C1 C26 116.9(3) . . ?
C26 C1 C2 121.3(3) . . ?
C3 C2 C1 123.5(3) . . ?
C3 C2 C16 122.0(3) . . ?
C16 C2 C1 114.4(3) . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 C10 121.6(3) . . ?
C10 C3 C4 115.2(3) . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 C9 118.0(4) . . ?
C9 C4 C3 119.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(5) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C3 120.3(4) . . ?
C11 C10 C15 118.3(4) . . ?
C15 C10 C3 121.4(3) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.5(6) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C2 118.7(3) . . ?
C21 C16 C2 123.7(3) . . ?
C21 C16 C17 117.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.9(4) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C1 C22 H22 119.2 . . ?
C23 C22 C1 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C27 117.8(3) . . ?
C25 C24 C23 117.6(3) . . ?
C25 C24 C27 124.5(3) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(3) . . ?
C26 C25 H25 119.3 . . ?
C1 C26 H26 119.2 . . ?
C25 C26 C1 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
N1 C27 C24 126.4(3) . . ?
N2 C27 N1 110.7(3) . . ?
N2 C27 C24 122.7(3) . . ?
N1 C28 C36 120.7(3) . . ?
C29 C28 N1 105.1(2) . . ?
C29 C28 C36 134.1(3) . . ?
N2 C29 C42 118.8(3) . . ?
C28 C29 N2 110.1(3) . . ?
C28 C29 C42 131.1(3) . . ?
C31 C30 N1 119.9(3) . . ?
C35 C30 N1 119.3(3) . . ?
C35 C30 C31 120.7(3) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 H35 120.3 . . ?
C34 C35 C30 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C28 120.7(3) . . ?
C41 C36 C28 120.6(3) . . ?
C41 C36 C37 118.6(3) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 120.9(3) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C29 124.3(3) . . ?
C43 C42 C47 117.3(3) . . ?
C47 C42 C29 118.4(3) . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.8(4) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.1(4) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 121.1(4) . . ?
C46 C47 H47 119.5 . . ?

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
N1 C28 C29 N2 -1.0(3) . . . . ?
N1 C28 C29 C42 179.0(3) . . . . ?
N1 C28 C36 C37 -80.0(4) . . . . ?
N1 C28 C36 C41 99.9(4) . . . . ?
N1 C30 C31 C32 175.9(3) . . . . ?
N1 C30 C35 C34 -175.7(3) . . . . ?
N2 C29 C42 C43 -163.9(3) . . . . ?
N2 C29 C42 C47 15.4(4) . . . . ?
C1 C2 C3 C4 -10.0(5) . . . . ?
C1 C2 C3 C10 169.6(3) . . . . ?
C1 C2 C16 C17 -48.2(5) . . . . ?
C1 C2 C16 C21 130.4(3) . . . . ?
C1 C22 C23 C24 -1.2(5) . . . . ?
C2 C1 C22 C23 175.2(3) . . . . ?
C2 C1 C26 C25 -174.4(3) . . . . ?
C2 C3 C4 C5 -44.9(5) . . . . ?
C2 C3 C4 C9 139.0(4) . . . . ?
C2 C3 C10 C11 130.7(4) . . . . ?
C2 C3 C10 C15 -49.5(5) . . . . ?
C2 C16 C17 C18 -177.8(4) . . . . ?
C2 C16 C21 C20 178.9(3) . . . . ?
C3 C2 C16 C17 128.6(4) . . . . ?
C3 C2 C16 C21 -52.8(5) . . . . ?
C3 C4 C5 C6 -177.4(3) . . . . ?
C3 C4 C9 C8 177.0(3) . . . . ?
C3 C10 C11 C12 177.0(4) . . . . ?
C3 C10 C15 C14 -179.9(4) . . . . ?
C4 C3 C10 C11 -49.6(5) . . . . ?
C4 C3 C10 C15 130.2(4) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C5 C4 C9 C8 0.8(6) . . . . ?
C5 C6 C7 C8 -1.7(7) . . . . ?
C6 C7 C8 C9 1.2(7) . . . . ?
C7 C8 C9 C4 -0.7(7) . . . . ?
C9 C4 C5 C6 -1.3(6) . . . . ?
C10 C3 C4 C5 135.4(4) . . . . ?
C10 C3 C4 C9 -40.7(4) . . . . ?
C10 C11 C12 C13 4.5(9) . . . . ?
C11 C10 C15 C14 -0.1(6) . . . . ?
C11 C12 C13 C14 -3.1(10) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C13 C14 C15 C10 1.4(8) . . . . ?
C15 C10 C11 C12 -2.8(7) . . . . ?
C16 C2 C3 C4 173.5(3) . . . . ?
C16 C2 C3 C10 -6.8(5) . . . . ?
C16 C17 C18 C19 -1.6(8) . . . . ?
C17 C16 C21 C20 -2.5(6) . . . . ?
C17 C18 C19 C20 -1.3(8) . . . . ?
C18 C19 C20 C21 2.3(7) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
C21 C16 C17 C18 3.5(7) . . . . ?
C22 C1 C2 C3 128.7(4) . . . . ?
C22 C1 C2 C16 -54.6(4) . . . . ?
C22 C1 C26 C25 0.9(5) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
C22 C23 C24 C27 177.8(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C23 C24 C27 N1 161.9(3) . . . . ?
C23 C24 C27 N2 -22.0(5) . . . . ?
C24 C25 C26 C1 -0.5(6) . . . . ?
C25 C24 C27 N1 -22.2(5) . . . . ?
C25 C24 C27 N2 153.9(3) . . . . ?
C26 C1 C2 C3 -56.3(5) . . . . ?
C26 C1 C2 C16 120.4(4) . . . . ?
C26 C1 C22 C23 0.0(5) . . . . ?
C27 N1 C28 C29 0.7(3) . . . . ?
C27 N1 C28 C36 178.7(3) . . . . ?
C27 N1 C30 C31 -71.4(4) . . . . ?
C27 N1 C30 C35 105.7(4) . . . . ?
C27 N2 C29 C28 0.8(3) . . . . ?
C27 N2 C29 C42 -179.1(3) . . . . ?
C27 C24 C25 C26 -176.7(3) . . . . ?
C28 N1 C27 N2 -0.2(3) . . . . ?
C28 N1 C27 C24 176.2(3) . . . . ?
C28 N1 C30 C31 103.3(3) . . . . ?
C28 N1 C30 C35 -79.6(4) . . . . ?
C28 C29 C42 C43 16.1(5) . . . . ?
C28 C29 C42 C47 -164.6(3) . . . . ?
C28 C36 C37 C38 179.0(4) . . . . ?
C28 C36 C41 C40 -179.4(3) . . . . ?
C29 N2 C27 N1 -0.4(3) . . . . ?
C29 N2 C27 C24 -177.0(3) . . . . ?
C29 C28 C36 C37 97.3(4) . . . . ?
C29 C28 C36 C41 -82.8(5) . . . . ?
C29 C42 C43 C44 177.6(3) . . . . ?
C29 C42 C47 C46 -177.4(3) . . . . ?
C30 N1 C27 N2 175.2(3) . . . . ?
C30 N1 C27 C24 -8.3(5) . . . . ?
C30 N1 C28 C29 -174.9(3) . . . . ?
C30 N1 C28 C36 3.1(4) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C31 C30 C35 C34 1.4(5) . . . . ?
C31 C32 C33 C34 1.5(6) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C33 C34 C35 C30 -0.3(5) . . . . ?
C35 C30 C31 C32 -1.1(5) . . . . ?
C36 C28 C29 N2 -178.5(3) . . . . ?
C36 C28 C29 C42 1.4(6) . . . . ?
C36 C37 C38 C39 1.4(6) . . . . ?
C37 C36 C41 C40 0.5(6) . . . . ?
C37 C38 C39 C40 -1.5(7) . . . . ?
C38 C39 C40 C41 1.1(7) . . . . ?
C39 C40 C41 C36 -0.6(6) . . . . ?
C41 C36 C37 C38 -0.9(6) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C43 C42 C47 C46 2.0(5) . . . . ?
C43 C44 C45 C46 0.3(7) . . . . ?
C44 C45 C46 C47 0.0(7) . . . . ?
C45 C46 C47 C42 -1.1(6) . . . . ?
C47 C42 C43 C44 -1.7(5) . . . . ?

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

data_vjtpffb7_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2017974'
loop_
_audit_author_name
_audit_author_address
'Vedichi Madhu'
;Department of Chemistry, Karunya University
India
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2020-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H33 F N2'
_chemical_formula_sum            'C47 H33 F N2'
_chemical_formula_weight         644.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3263(10)
_cell_length_b                   10.8791(12)
_cell_length_c                   19.822(2)
_cell_angle_alpha                98.441(4)
_cell_angle_beta                 94.465(3)
_cell_angle_gamma                114.358(3)
_cell_volume                     1790.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8838
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45852
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.282
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4710
_reflns_number_total             6481
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.073(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.1461
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1492P)²+9.7189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4138
_refine_ls_wR_factor_ref         0.4278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7476(6) 0.6682(6) 0.4726(3) 0.0452(13) Uani 1 1 d . . . . .
N2 N 0.7061(6) 0.4557(5) 0.4256(3) 0.0439(13) Uani 1 1 d . . . . .
C1 C 0.6522(8) 0.7002(7) 0.2220(4) 0.0486(16) Uani 1 1 d . . . . .
C2 C 0.6371(9) 0.7429(8) 0.1545(4) 0.0546(18) Uani 1 1 d . . . . .
C3 C 0.4959(9) 0.7072(7) 0.1147(4) 0.0541(18) Uani 1 1 d . . . . .
C4 C 0.3373(10) 0.6390(9) 0.1396(5) 0.068(2) Uani 1 1 d . . . . .
C5 C 0.3123(11) 0.6864(11) 0.2046(6) 0.078(3) Uani 1 1 d . . . . .
H5 H 0.3942 0.7602 0.2345 0.094 Uiso 1 1 calc R . . . .
C6 C 0.1635(15) 0.6222(16) 0.2243(8) 0.114(5) Uani 1 1 d . . . . .
H6 H 0.1490 0.6531 0.2684 0.137 Uiso 1 1 calc R . . . .
C7 C 0.0399(16) 0.5176(17) 0.1827(11) 0.126(6) Uani 1 1 d . . . . .
H7 H -0.0588 0.4777 0.1971 0.151 Uiso 1 1 calc R . . . .
C8 C 0.0634(14) 0.4712(13) 0.1180(9) 0.114(5) Uani 1 1 d . . . . .
H8 H -0.0207 0.3991 0.0881 0.136 Uiso 1 1 calc R . . . .
C9 C 0.2104(11) 0.5306(10) 0.0968(7) 0.092(3) Uani 1 1 d . . . . .
H9 H 0.2242 0.4969 0.0531 0.111 Uiso 1 1 calc R . . . .
C10 C 0.4854(10) 0.7307(8) 0.0432(4) 0.066(2) Uani 1 1 d . . . . .
C11 C 0.3951(12) 0.7943(12) 0.0216(6) 0.095(3) Uani 1 1 d . . . . .
H11 H 0.3391 0.8236 0.0519 0.114 Uiso 1 1 calc R . . . .
C12 C 0.3881(18) 0.8152(17) -0.0476(10) 0.130(6) Uani 1 1 d . . . . .
H12 H 0.3267 0.8573 -0.0633 0.156 Uiso 1 1 calc R . . . .
C13 C 0.471(2) 0.7734(15) -0.0897(7) 0.129(6) Uani 1 1 d . . . . .
H13 H 0.4642 0.7864 -0.1349 0.155 Uiso 1 1 calc R . . . .
C14 C 0.5633(19) 0.7137(13) -0.0702(6) 0.123(5) Uani 1 1 d . . . . .
H14 H 0.6226 0.6899 -0.1008 0.148 Uiso 1 1 calc R . . . .
C15 C 0.5695(14) 0.6881(10) -0.0048(5) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.6290 0.6425 0.0084 0.103 Uiso 1 1 calc R . . . .
C16 C 0.7910(9) 0.8220(8) 0.1325(4) 0.0552(18) Uani 1 1 d . . . . .
C17 C 0.9071(13) 0.7732(14) 0.1360(6) 0.103(4) Uani 1 1 d . . . . .
H17 H 0.8882 0.6934 0.1528 0.123 Uiso 1 1 calc R . . . .
C18 C 1.0516(15) 0.8445(16) 0.1141(7) 0.119(5) Uani 1 1 d . . . . .
H18 H 1.1278 0.8102 0.1160 0.143 Uiso 1 1 calc R . . . .
C19 C 1.0853(14) 0.9631(15) 0.0902(6) 0.103(4) Uani 1 1 d . . . . .
H19 H 1.1826 1.0097 0.0758 0.124 Uiso 1 1 calc R . . . .
C20 C 0.9712(13) 1.0112(11) 0.0881(4) 0.083(3) Uani 1 1 d . . . . .
H20 H 0.9918 1.0921 0.0720 0.100 Uiso 1 1 calc R . . . .
C21 C 0.8259(10) 0.9429(8) 0.1092(4) 0.0572(19) Uani 1 1 d . . . . .
H21 H 0.7512 0.9789 0.1076 0.069 Uiso 1 1 calc R . . . .
C22 C 0.7320(9) 0.7948(7) 0.2820(4) 0.0551(18) Uani 1 1 d . . . . .
H22 H 0.7719 0.8881 0.2809 0.066 Uiso 1 1 calc R . . . .
C23 C 0.7542(9) 0.7558(7) 0.3430(4) 0.0529(17) Uani 1 1 d . . . . .
H23 H 0.8085 0.8226 0.3825 0.063 Uiso 1 1 calc R . . . .
C24 C 0.6960(8) 0.6157(7) 0.3467(4) 0.0464(16) Uani 1 1 d . . . . .
C25 C 0.6137(10) 0.5225(7) 0.2870(4) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.5712 0.4290 0.2878 0.075 Uiso 1 1 calc R . . . .
C26 C 0.5922(11) 0.5632(7) 0.2265(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.5355 0.4966 0.1872 0.081 Uiso 1 1 calc R . . . .
C27 C 0.7202(7) 0.5815(6) 0.4148(4) 0.0437(15) Uani 1 1 d . . . . .
C28 C 0.7539(7) 0.5962(7) 0.5243(3) 0.0440(15) Uani 1 1 d . . . . .
C29 C 0.7918(8) 0.6727(7) 0.5971(4) 0.0483(16) Uani 1 1 d . . . . .
C30 C 0.8534(9) 0.8138(8) 0.6096(4) 0.065(2) Uani 1 1 d . . . . .
H30 H 0.8734 0.8593 0.5727 0.078 Uiso 1 1 calc R . . . .
C31 C 0.8861(11) 0.8896(10) 0.6759(5) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.9290 0.9851 0.6834 0.097 Uiso 1 1 calc R . . . .
C32 C 0.8552(11) 0.8234(12) 0.7307(5) 0.085(3) Uani 1 1 d . . . . .
H32 H 0.8753 0.8737 0.7754 0.102 Uiso 1 1 calc R . . . .
C33 C 0.7949(11) 0.6834(11) 0.7191(4) 0.077(3) Uani 1 1 d . . . . .
H33 H 0.7749 0.6385 0.7562 0.092 Uiso 1 1 calc R . . . .
C34 C 0.7630(10) 0.6074(9) 0.6530(4) 0.064(2) Uani 1 1 d . . . . .
H34 H 0.7220 0.5120 0.6459 0.077 Uiso 1 1 calc R . . . .
C35 C 0.7277(7) 0.4654(7) 0.4973(3) 0.0431(15) Uani 1 1 d . . . . .
C36 C 0.7227(7) 0.3464(7) 0.5266(3) 0.0425(15) Uani 1 1 d . . . . .
C37 C 0.5901(9) 0.2633(8) 0.5516(5) 0.065(2) Uani 1 1 d . . . . .
H37 H 0.5027 0.2839 0.5513 0.078 Uiso 1 1 calc R . . . .
C38 C 0.5841(11) 0.1508(10) 0.5771(6) 0.081(3) Uani 1 1 d . . . . .
H38 H 0.4938 0.0962 0.5940 0.098 Uiso 1 1 calc R . . . .
C39 C 0.7106(12) 0.1200(10) 0.5774(5) 0.079(3) Uani 1 1 d . . . . .
H39 H 0.7079 0.0454 0.5959 0.095 Uiso 1 1 calc R . . . .
C40 C 0.8425(10) 0.1969(9) 0.5508(5) 0.078(3) Uani 1 1 d . . . . .
H40 H 0.9265 0.1721 0.5485 0.094 Uiso 1 1 calc R . . . .
C41 C 0.8482(9) 0.3117(9) 0.5275(5) 0.066(2) Uani 1 1 d . . . . .
H41 H 0.9401 0.3674 0.5119 0.079 Uiso 1 1 calc R . . . .
C42 C 0.6849(8) 0.3381(7) 0.3754(4) 0.0473(16) Uani 1 1 d . . . . .
C43 C 0.5387(9) 0.2280(7) 0.3596(4) 0.0561(19) Uani 1 1 d . . . . .
H43 H 0.4572 0.2259 0.3842 0.067 Uiso 1 1 calc R . . . .
C44 C 0.5132(11) 0.1199(8) 0.3067(5) 0.069(2) Uani 1 1 d . . . . .
H44 H 0.4144 0.0441 0.2954 0.082 Uiso 1 1 calc R . . . .
C45 C 0.6339(12) 0.1258(9) 0.2717(4) 0.071(2) Uani 1 1 d . . . . .
C46 C 0.7821(12) 0.2328(10) 0.2877(5) 0.077(3) Uani 1 1 d . . . . .
H46 H 0.8640 0.2328 0.2638 0.092 Uiso 1 1 calc R . . . .
C47 C 0.8074(9) 0.3416(9) 0.3408(4) 0.064(2) Uani 1 1 d . . . . .
H47 H 0.9069 0.4163 0.3528 0.076 Uiso 1 1 calc R . . . .
F1 F 0.6093(9) 0.0211(6) 0.2190(3) 0.112(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C27 1.306(9) . ?
N1 C28 1.390(8) . ?
N2 C27 1.370(8) . ?
N2 C35 1.402(8) . ?
N2 C42 1.433(9) . ?
C1 C2 1.494(10) . ?
C1 C22 1.378(10) . ?
C1 C26 1.378(9) . ?
C2 C3 1.354(10) . ?
C2 C16 1.476(11) . ?
C3 C4 1.517(11) . ?
C3 C10 1.479(10) . ?
C4 C5 1.388(13) . ?
C4 C9 1.382(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.34(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.38(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(12) . ?
C10 C15 1.421(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.425(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.33(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.34(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(12) . ?
C16 C21 1.378(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.368(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.407(9) . ?
C24 C25 1.372(10) . ?
C24 C27 1.476(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(11) . ?
C26 H26 0.9300 . ?
C28 C29 1.492(10) . ?
C28 C35 1.357(9) . ?
C29 C30 1.374(10) . ?
C29 C34 1.386(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.480(9) . ?
C36 C37 1.378(9) . ?
C36 C41 1.370(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.353(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.366(10) . ?
C42 C47 1.368(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.353(12) . ?
C45 C46 1.365(13) . ?
C45 F1 1.355(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(12) . ?
C47 H47 0.9300 . ?

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
C27 N1 C28 105.2(5) . . ?
C27 N2 C35 106.5(5) . . ?
C27 N2 C42 128.3(6) . . ?
C35 N2 C42 125.1(5) . . ?
C22 C1 C2 121.9(6) . . ?
C22 C1 C26 116.8(6) . . ?
C26 C1 C2 121.2(7) . . ?
C3 C2 C1 123.7(7) . . ?
C3 C2 C16 122.2(7) . . ?
C16 C2 C1 114.1(6) . . ?
C2 C3 C4 122.6(7) . . ?
C2 C3 C10 122.2(7) . . ?
C10 C3 C4 115.1(7) . . ?
C5 C4 C3 121.6(8) . . ?
C9 C4 C3 120.5(9) . . ?
C9 C4 C5 117.8(9) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(11) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 118.5 . . ?
C7 C6 C5 123.0(15) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.0(13) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(13) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 121.1(13) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C3 121.0(9) . . ?
C11 C10 C15 118.5(9) . . ?
C15 C10 C3 120.5(8) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(12) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(13) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.5(14) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(15) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(12) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C2 118.6(7) . . ?
C21 C16 C2 123.2(7) . . ?
C21 C16 C17 118.2(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(10) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(11) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.7(10) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(10) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 120.6(8) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C1 C22 H22 119.0 . . ?
C23 C22 C1 122.0(6) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(7) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C27 117.7(6) . . ?
C25 C24 C23 116.6(6) . . ?
C25 C24 C27 125.6(6) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(6) . . ?
C26 C25 H25 119.1 . . ?
C1 C26 H26 119.1 . . ?
C25 C26 C1 121.9(7) . . ?
C25 C26 H26 119.1 . . ?
N1 C27 N2 112.2(6) . . ?
N1 C27 C24 122.4(6) . . ?
N2 C27 C24 125.3(6) . . ?
N1 C28 C29 117.3(6) . . ?
C35 C28 N1 111.1(6) . . ?
C35 C28 C29 131.6(6) . . ?
C30 C29 C28 118.8(7) . . ?
C30 C29 C34 118.2(7) . . ?
C34 C29 C28 122.9(7) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(9) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(9) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(8) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(9) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(8) . . ?
C33 C34 H34 119.8 . . ?
N2 C35 C36 120.3(6) . . ?
C28 C35 N2 105.0(5) . . ?
C28 C35 C36 134.7(6) . . ?
C37 C36 C35 121.6(6) . . ?
C41 C36 C35 121.0(6) . . ?
C41 C36 C37 117.3(6) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(7) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(7) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(8) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.6(8) . . ?
C41 C40 H40 120.7 . . ?
C36 C41 C40 122.0(7) . . ?
C36 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 N2 119.1(6) . . ?
C43 C42 C47 121.1(7) . . ?
C47 C42 N2 119.6(7) . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(7) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.0(8) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 122.6(8) . . ?
C44 C45 F1 119.4(9) . . ?
F1 C45 C46 117.9(8) . . ?
C45 C46 H46 120.9 . . ?
C45 C46 C47 118.2(8) . . ?
C47 C46 H46 120.9 . . ?
C42 C47 C46 119.5(8) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?

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
N1 C28 C29 C30 -14.7(9) . . . . ?
N1 C28 C29 C34 163.2(6) . . . . ?
N1 C28 C35 N2 0.8(7) . . . . ?
N1 C28 C35 C36 179.0(6) . . . . ?
N2 C35 C36 C37 -101.8(8) . . . . ?
N2 C35 C36 C41 75.9(9) . . . . ?
N2 C42 C43 C44 173.9(7) . . . . ?
N2 C42 C47 C46 -174.1(7) . . . . ?
C1 C2 C3 C4 9.9(11) . . . . ?
C1 C2 C3 C10 -169.4(7) . . . . ?
C1 C2 C16 C17 47.3(11) . . . . ?
C1 C2 C16 C21 -132.2(7) . . . . ?
C1 C22 C23 C24 0.1(12) . . . . ?
C2 C1 C22 C23 -176.0(7) . . . . ?
C2 C1 C26 C25 175.9(8) . . . . ?
C2 C3 C4 C5 45.4(11) . . . . ?
C2 C3 C4 C9 -137.3(8) . . . . ?
C2 C3 C10 C11 -130.1(9) . . . . ?
C2 C3 C10 C15 49.6(11) . . . . ?
C2 C16 C17 C18 178.6(11) . . . . ?
C2 C16 C21 C20 -178.8(7) . . . . ?
C3 C2 C16 C17 -129.7(9) . . . . ?
C3 C2 C16 C21 50.8(11) . . . . ?
C3 C4 C5 C6 178.5(8) . . . . ?
C3 C4 C9 C8 -177.3(9) . . . . ?
C3 C10 C11 C12 180.0(10) . . . . ?
C3 C10 C15 C14 -178.0(9) . . . . ?
C4 C3 C10 C11 50.5(11) . . . . ?
C4 C3 C10 C15 -129.7(9) . . . . ?
C4 C5 C6 C7 -1.7(16) . . . . ?
C5 C4 C9 C8 0.1(14) . . . . ?
C5 C6 C7 C8 1.0(19) . . . . ?
C6 C7 C8 C9 0.3(19) . . . . ?
C7 C8 C9 C4 -0.8(17) . . . . ?
C9 C4 C5 C6 1.1(13) . . . . ?
C10 C3 C4 C5 -135.2(8) . . . . ?
C10 C3 C4 C9 42.1(10) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C10 C15 C14 1.7(15) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C13 C14 C15 C10 -3.2(17) . . . . ?
C15 C10 C11 C12 0.2(15) . . . . ?
C16 C2 C3 C4 -173.5(7) . . . . ?
C16 C2 C3 C10 7.2(11) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C16 C21 C20 1.7(12) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 C21 -0.2(17) . . . . ?
C19 C20 C21 C16 -0.7(14) . . . . ?
C21 C16 C17 C18 -1.9(16) . . . . ?
C22 C1 C2 C3 -124.0(8) . . . . ?
C22 C1 C2 C16 59.1(9) . . . . ?
C22 C1 C26 C25 -1.5(13) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C22 C23 C24 C27 -178.1(7) . . . . ?
C23 C24 C25 C26 1.5(12) . . . . ?
C23 C24 C27 N1 20.9(9) . . . . ?
C23 C24 C27 N2 -163.9(6) . . . . ?
C24 C25 C26 C1 0.1(14) . . . . ?
C25 C24 C27 N1 -155.3(7) . . . . ?
C25 C24 C27 N2 19.9(11) . . . . ?
C26 C1 C2 C3 58.7(11) . . . . ?
C26 C1 C2 C16 -118.2(8) . . . . ?
C26 C1 C22 C23 1.4(11) . . . . ?
C27 N1 C28 C29 177.2(5) . . . . ?
C27 N1 C28 C35 -0.9(7) . . . . ?
C27 N2 C35 C28 -0.3(6) . . . . ?
C27 N2 C35 C36 -178.9(5) . . . . ?
C27 N2 C42 C43 -105.7(8) . . . . ?
C27 N2 C42 C47 69.9(9) . . . . ?
C27 C24 C25 C26 177.7(8) . . . . ?
C28 N1 C27 N2 0.8(7) . . . . ?
C28 N1 C27 C24 176.5(6) . . . . ?
C28 C29 C30 C31 178.0(7) . . . . ?
C28 C29 C34 C33 -177.5(7) . . . . ?
C28 C35 C36 C37 80.1(10) . . . . ?
C28 C35 C36 C41 -102.2(9) . . . . ?
C29 C28 C35 N2 -177.0(6) . . . . ?
C29 C28 C35 C36 1.2(12) . . . . ?
C29 C30 C31 C32 -0.8(13) . . . . ?
C30 C29 C34 C33 0.4(11) . . . . ?
C30 C31 C32 C33 1.1(14) . . . . ?
C31 C32 C33 C34 -0.7(14) . . . . ?
C32 C33 C34 C29 -0.1(13) . . . . ?
C34 C29 C30 C31 0.0(11) . . . . ?
C35 N2 C27 N1 -0.3(7) . . . . ?
C35 N2 C27 C24 -175.9(6) . . . . ?
C35 N2 C42 C43 79.0(8) . . . . ?
C35 N2 C42 C47 -105.3(8) . . . . ?
C35 C28 C29 C30 163.0(7) . . . . ?
C35 C28 C29 C34 -19.1(11) . . . . ?
C35 C36 C37 C38 178.2(8) . . . . ?
C35 C36 C41 C40 -176.2(8) . . . . ?
C36 C37 C38 C39 -0.3(16) . . . . ?
C37 C36 C41 C40 1.6(13) . . . . ?
C37 C38 C39 C40 -1.9(17) . . . . ?
C38 C39 C40 C41 3.9(17) . . . . ?
C39 C40 C41 C36 -3.8(16) . . . . ?
C41 C36 C37 C38 0.5(13) . . . . ?
C42 N2 C27 N1 -176.3(6) . . . . ?
C42 N2 C27 C24 8.1(10) . . . . ?
C42 N2 C35 C28 175.8(6) . . . . ?
C42 N2 C35 C36 -2.7(9) . . . . ?
C42 C43 C44 C45 -0.1(12) . . . . ?
C43 C42 C47 C46 1.4(12) . . . . ?
C43 C44 C45 C46 2.0(14) . . . . ?
C43 C44 C45 F1 -179.0(8) . . . . ?
C44 C45 C46 C47 -2.2(14) . . . . ?
C45 C46 C47 C42 0.4(13) . . . . ?
C47 C42 C43 C44 -1.6(11) . . . . ?
F1 C45 C46 C47 178.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
