# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_exp_4
_database_code_depnum_ccdc_archive 'CCDC 1885163'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITs-Pilani Hyderabad
India
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled Sep  9 2016 15:39:09 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C28 H21 N'
_chemical_formula_sum            'C28 H21 N'
_chemical_formula_weight         371.49
_chemical_oxdiff_formula         C28H20N1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   24.1517(6)
_cell_length_b                   9.13490(17)
_cell_length_c                   19.4787(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.160(3)
_cell_angle_gamma                90
_cell_volume                     3980.00(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5910
_cell_measurement_theta_min      4.5230
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.2398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1572.3335
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21633
_diffrn_reflns_theta_full        72.8489
_diffrn_reflns_theta_max         72.85
_diffrn_reflns_theta_min         4.54
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9720
_diffrn_measured_fraction_theta_max 0.9720
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00 113.00   0.50    0.50    --   45.70  57.00-120.00  216
  2  ω     69.00  95.00   0.50    0.50    --   45.70  57.00-180.00   52
  3  ω     72.00 190.00   0.50    2.00    --  100.80  45.00 -30.00  236
  4  ω     97.00 140.00   0.50    2.00    --  100.80 -77.00 150.00   86
  5  ω     69.00 117.00   0.50    2.00    --  100.80 -61.00 -60.00   96
  6  ω     61.00 132.00   0.50    2.00    --  100.80 -61.00-150.00  142
  7  ω     52.00 145.00   0.50    2.00    --  100.80  45.00  60.00  186
  8  ω     82.00 135.00   0.50    0.50    --   45.70  77.00  60.00  106
  9  ω     85.00 135.00   0.50    2.00    --  100.80  61.00  60.00  100
 10  ω     81.00 117.00   0.50    0.50    --   45.70  77.00  90.00   72
 11  ω     79.00 180.00   0.50    2.00    --  100.80  45.00   0.00  202
 12  ω     40.00  65.00   0.50    2.00    --  100.80 -77.00 150.00   50
 13  ω     22.00  50.00   0.50    2.00    --  100.80 -61.00-150.00   56
 14  ω     28.00  54.00   0.50    0.50    --   45.70  77.00  60.00   52
 15  ω      1.00 112.00   0.50    0.50    --   45.70  77.00  30.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0627338000
_diffrn_orient_matrix_UB_12      0.0681746000
_diffrn_orient_matrix_UB_13      -0.0227351000
_diffrn_orient_matrix_UB_21      0.0203811000
_diffrn_orient_matrix_UB_22      0.0839671000
_diffrn_orient_matrix_UB_23      0.0739865000
_diffrn_orient_matrix_UB_31      0.0198653000
_diffrn_orient_matrix_UB_32      0.1294348000
_diffrn_orient_matrix_UB_33      -0.0360152000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              -29
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                7039
_reflns_number_total             7720
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.7133
_refine_diff_density_min         -0.3266
_refine_diff_density_rms         0.0620
_refine_ls_d_res_high            0.8068
_refine_ls_d_res_low             9.7355
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     690
_refine_ls_number_reflns         7720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.0518
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0874P)²+2.7178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1694
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
C1 C 0.21649(7) 0.78626(18) 0.33558(9) 0.0219(3) Uani 1.000000 .
C2 C 0.38643(8) 0.74472(19) 0.27076(9) 0.0265(4) Uani 1.000000 .
N3 N 0.02591(7) 0.36118(18) 0.06020(8) 0.0338(4) Uani 1.000000 .
C4 C 0.14771(7) 0.99208(18) 0.29253(9) 0.0229(3) Uani 1.000000 .
C5 C 0.27482(7) 0.63287(18) 0.17341(9) 0.0238(3) Uani 1.000000 .
C6 C 0.25130(7) 1.03636(17) 0.38772(9) 0.0229(3) Uani 1.000000 .
C7 C 0.17090(7) 0.68809(18) 0.28925(9) 0.0229(3) Uani 1.000000 .
C8 C 0.28703(7) 0.78383(18) 0.17230(9) 0.0233(3) Uani 1.000000 .
C9 C 0.20426(7) 0.93666(18) 0.33729(9) 0.0219(3) Uani 1.000000 .
C10 C 0.34233(7) 0.83975(18) 0.22010(9) 0.0240(3) Uani 1.000000 .
C11 C 0.11398(7) 0.74364(18) 0.24433(9) 0.0242(3) Uani 1.000000 .
C12 C 0.27345(7) 0.72688(19) 0.38099(9) 0.0250(4) Uani 1.000000 .
C13 C 0.37394(8) 0.59430(19) 0.27194(10) 0.0285(4) Uani 1.000000 .
C14 C 0.31891(8) 0.53756(19) 0.22329(9) 0.0261(4) Uani 1.000000 .
C15 C 0.15389(8) 1.04007(19) 0.08869(10) 0.0280(4) Uani 1.000000 .
C16 C 0.18511(8) 0.53517(19) 0.29286(9) 0.0260(4) Uani 1.000000 .
C17 C 0.24106(7) 0.88341(18) 0.11955(9) 0.0250(4) Uani 1.000000 .
C18 C 0.13344(8) 1.14496(19) 0.29182(10) 0.0268(4) Uani 1.000000 .
C19 C 0.10244(7) 0.89514(18) 0.24553(9) 0.0239(3) Uani 1.000000 .
C20 C 0.35672(8) 0.99270(19) 0.21969(10) 0.0270(4) Uani 1.000000 .
C21 C 0.44145(9) 0.8083(2) 0.31894(11) 0.0347(4) Uani 1.000000 .
N22 N 0.48869(8) 0.2935(2) 0.43427(10) 0.0410(4) Uani 1.000000 .
C23 C 0.20799(8) 0.4248(2) 0.12653(10) 0.0302(4) Uani 1.000000 .
C24 C -0.04158(9) 0.4599(2) 0.11216(10) 0.0316(4) Uani 1.000000 .
C25 C 0.04617(8) 0.9572(2) 0.19894(10) 0.0292(4) Uani 1.000000 .
C26 C 0.24000(8) 0.48359(19) 0.33750(10) 0.0284(4) Uani 1.000000 .
C27 C 0.34274(8) 1.17660(19) 0.41840(10) 0.0287(4) Uani 1.000000 .
C28 C 0.19579(8) 0.94464(19) 0.13768(10) 0.0262(4) Uani 1.000000 .
C29 C 0.29849(8) 1.08633(19) 0.36976(9) 0.0258(4) Uani 1.000000 .
C30 C 0.21921(8) 0.57100(19) 0.12548(10) 0.0269(4) Uani 1.000000 .
C31 C 0.24960(9) 1.0790(2) 0.45575(11) 0.0351(4) Uani 1.000000 .
C32 C 0.28493(8) 0.5808(2) 0.38179(10) 0.0281(4) Uani 1.000000 .
C33 C 0.25171(9) 0.3302(2) 0.17548(11) 0.0323(4) Uani 1.000000 .
C34 C 0.06385(8) 0.64745(19) 0.19910(10) 0.0273(4) Uani 1.000000 .
C35 C 0.07899(8) 1.1982(2) 0.24727(10) 0.0305(4) Uani 1.000000 .
C36 C 0.41031(8) 1.0469(2) 0.26590(11) 0.0314(4) Uani 1.000000 .
C37 C 0.50780(8) 0.3487(2) 0.38416(11) 0.0319(4) Uani 1.000000 .
C38 C 0.34085(8) 1.2184(2) 0.48571(10) 0.0306(4) Uani 1.000000 .
C39 C 0.03467(8) 1.1032(2) 0.19974(10) 0.0313(4) Uani 1.000000 .
C40 C -0.07448(9) 0.2699(2) 0.02217(10) 0.0348(4) Uani 1.000000 .
C41 C -0.08649(8) 0.3650(2) 0.06999(11) 0.0341(4) Uani 1.000000 .
C42 C 0.15654(8) 1.0741(2) 0.02077(10) 0.0316(4) Uani 1.000000 .
C43 C 0.41580(9) 0.4932(2) 0.32656(11) 0.0343(4) Uani 1.000000 .
C44 C 0.29396(9) 1.1683(2) 0.50374(11) 0.0381(5) Uani 1.000000 .
C45 C 0.06464(8) 0.55059(19) 0.14891(10) 0.0280(4) Uani 1.000000 .
C46 C 0.01381(8) 0.45538(19) 0.10550(9) 0.0288(4) Uani 1.000000 .
C47 C 0.24329(9) 0.9182(2) 0.05118(11) 0.0379(5) Uani 1.000000 .
C48 C 0.30506(9) 0.3847(2) 0.22194(11) 0.0308(4) Uani 1.000000 .
C49 C -0.01843(9) 0.2719(2) 0.01946(11) 0.0365(4) Uani 1.000000 .
C50 C 0.45323(9) 0.9539(2) 0.31653(11) 0.0368(4) Uani 1.000000 .
C51 C 0.20123(9) 1.0119(3) 0.00242(11) 0.0408(5) Uani 1.000000 .
C52 C 0.11047(10) 1.1736(3) -0.03351(13) 0.0436(5) Uani 1.000000 .
C53 C 0.56003(10) 0.3040(2) 0.37729(14) 0.0450(5) Uani 1.000000 .
C54 C 0.57752(11) 0.1442(2) 0.47891(14) 0.0525(6) Uani 1.000000 .
C55 C 0.46882(9) 0.4562(2) 0.32992(12) 0.0367(4) Uani 1.000000 .
C56 C 0.59576(10) 0.1992(2) 0.42631(17) 0.0538(7) Uani 1.000000 .
C57 C 0.38906(10) 1.3142(3) 0.53914(13) 0.0427(5) Uani 1.000000 .
C58 C 0.52323(11) 0.1936(3) 0.48065(12) 0.0482(5) Uani 1.000000 .
H45 H 0.1015(9) 0.537(2) 0.1377(10) 0.024(5) Uiso 1.000000 .
H29 H 0.3023(8) 1.053(2) 0.3240(11) 0.023(5) Uiso 1.000000 .
H15 H 0.1223(10) 1.077(2) 0.1024(12) 0.035(6) Uiso 1.000000 .
H41 H -0.1255(11) 0.365(3) 0.0754(13) 0.042(6) Uiso 1.000000 .
H28 H 0.1927(9) 0.920(3) 0.1833(13) 0.037(6) Uiso 1.000000 .
H16 H 0.1556(10) 0.470(3) 0.2641(12) 0.033(5) Uiso 1.000000 .
H30 H 0.1903(10) 0.637(3) 0.0927(12) 0.036(6) Uiso 1.000000 .
H27 H 0.3760(10) 1.207(3) 0.4057(12) 0.038(6) Uiso 1.000000 .
H26 H 0.2494(9) 0.377(3) 0.3405(11) 0.031(5) Uiso 1.000000 .
H12 H 0.3035(9) 0.799(2) 0.4110(11) 0.029(5) Uiso 1.000000 .
H24 H -0.0474(9) 0.525(3) 0.1466(12) 0.034(5) Uiso 1.000000 .
H48 H 0.3340(10) 0.326(3) 0.2537(12) 0.036(6) Uiso 1.000000 .
H31 H 0.2159(10) 1.047(3) 0.4691(12) 0.037(6) Uiso 1.000000 .
H18 H 0.1644(10) 1.206(3) 0.3237(12) 0.034(5) Uiso 1.000000 .
H47 H 0.2773(11) 0.875(3) 0.0370(13) 0.046(6) Uiso 1.000000 .
H44 H 0.2915(11) 1.202(3) 0.5515(15) 0.057(7) Uiso 1.000000 .
H34 H 0.0237(10) 0.650(2) 0.2060(12) 0.035(6) Uiso 1.000000 .
H50 H 0.5027(12) 0.993(3) 0.3504(15) 0.060(8) Uiso 1.000000 .
H51 H 0.2023(12) 1.034(3) -0.0470(16) 0.062(8) Uiso 1.000000 .
H25 H 0.0159(10) 0.892(3) 0.1666(12) 0.034(5) Uiso 1.000000 .
H23 H 0.1689(10) 0.385(2) 0.0931(12) 0.033(5) Uiso 1.000000 .
H33 H 0.2422(10) 0.223(3) 0.1787(12) 0.037(6) Uiso 1.000000 .
H39 H -0.0079(10) 1.142(3) 0.1638(13) 0.044(6) Uiso 1.000000 .
H57a H 0.4196(12) 1.348(3) 0.5186(15) 0.061(8) Uiso 1.000000 .
H57b H 0.4084(14) 1.267(4) 0.5874(18) 0.074(9) Uiso 1.000000 .
H35 H 0.0719(10) 1.303(3) 0.2505(13) 0.045(6) Uiso 1.000000 .
H52a H 0.0901(13) 1.241(3) -0.0082(16) 0.066(8) Uiso 1.000000 .
H49 H -0.0092(11) 0.202(3) -0.0160(14) 0.050(7) Uiso 1.000000 .
H57c H 0.3719(14) 1.404(4) 0.5569(18) 0.080(10) Uiso 1.000000 .
H20 H 0.3280(10) 1.053(3) 0.1853(12) 0.034(6) Uiso 1.000000 .
H36 H 0.4199(10) 1.145(3) 0.2652(12) 0.036(6) Uiso 1.000000 .
H52b H 0.1324(14) 1.233(4) -0.0599(17) 0.077(9) Uiso 1.000000 .
H52c H 0.0799(15) 1.118(4) -0.0715(19) 0.083(10) Uiso 1.000000 .
H32 H 0.3250(10) 0.544(2) 0.4140(12) 0.035(6) Uiso 1.000000 .
H40 H -0.1057(12) 0.202(3) -0.0092(15) 0.059(8) Uiso 1.000000 .
H21 H 0.4704(11) 0.745(3) 0.3539(14) 0.048(7) Uiso 1.000000 .
H54 H 0.6007(13) 0.065(4) 0.5147(17) 0.077(9) Uiso 1.000000 .
H58 H 0.5072(14) 0.160(4) 0.5224(18) 0.077(9) Uiso 1.000000 .
H53 H 0.5731(12) 0.346(3) 0.3364(16) 0.068(8) Uiso 1.000000 .
H56 H 0.6337(13) 0.166(3) 0.4233(16) 0.066(8) Uiso 1.000000 .
H43 H 0.3997(12) 0.446(3) 0.3666(16) 0.064(8) Uiso 1.000000 .
H55 H 0.4845(12) 0.492(3) 0.2897(16) 0.061(8) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C7 1.443(2) . ?
C1 C9 1.408(2) . ?
C1 C12 1.432(2) . ?
C2 C10 1.438(2) . ?
C2 C13 1.409(2) . ?
C2 C21 1.430(2) . ?
N3 C46 1.341(2) . ?
N3 C49 1.342(2) . ?
C4 C9 1.408(2) . ?
C4 C18 1.437(2) . ?
C4 C19 1.436(2) . ?
C5 C8 1.412(2) . ?
C5 C14 1.434(2) . ?
C5 C30 1.431(2) . ?
C6 C9 1.498(2) . ?
C6 C29 1.390(2) . ?
C6 C31 1.397(2) . ?
C7 C11 1.416(2) . ?
C7 C16 1.434(2) . ?
C8 C10 1.405(2) . ?
C8 C17 1.502(2) . ?
C10 C20 1.441(2) . ?
C11 C19 1.414(2) . ?
C11 C34 1.486(2) . ?
C12 C32 1.362(2) . ?
C12 H12 0.99(2) . ?
C13 C14 1.408(2) . ?
C13 C43 1.482(2) . ?
C14 C48 1.434(2) . ?
C15 C28 1.402(2) . ?
C15 C42 1.384(3) . ?
C15 H15 0.96(2) . ?
C16 C26 1.366(2) . ?
C16 H16 0.94(2) . ?
C17 C28 1.387(2) . ?
C17 C47 1.390(3) . ?
C18 C35 1.363(2) . ?
C18 H18 0.95(2) . ?
C19 C25 1.436(2) . ?
C20 C36 1.361(3) . ?
C20 H20 0.94(2) . ?
C21 C50 1.365(3) . ?
C21 H21 0.96(3) . ?
N22 C37 1.327(3) . ?
N22 C58 1.332(3) . ?
C23 C30 1.364(3) . ?
C23 C33 1.418(3) . ?
C23 H23 0.99(2) . ?
C24 C41 1.389(3) . ?
C24 C46 1.393(3) . ?
C24 H24 0.94(2) . ?
C25 C39 1.363(3) . ?
C25 H25 0.97(2) . ?
C26 C32 1.415(3) . ?
C26 H26 0.99(2) . ?
C27 C29 1.399(2) . ?
C27 C38 1.383(3) . ?
C27 H27 0.97(2) . ?
C28 H28 0.95(2) . ?
C29 H29 0.98(2) . ?
C30 H30 0.96(2) . ?
C31 C44 1.390(3) . ?
C31 H31 0.99(2) . ?
C32 H32 0.99(2) . ?
C33 C48 1.359(3) . ?
C33 H33 1.01(2) . ?
C34 C45 1.324(3) . ?
C34 H34 1.03(2) . ?
C35 C39 1.417(3) . ?
C35 H35 0.98(3) . ?
C36 C50 1.413(3) . ?
C36 H36 0.93(2) . ?
C37 C53 1.380(3) . ?
C37 C55 1.489(3) . ?
C38 C44 1.384(3) . ?
C38 C57 1.513(3) . ?
C39 H39 1.06(2) . ?
C40 C41 1.382(3) . ?
C40 C49 1.375(3) . ?
C40 H40 0.99(3) . ?
C41 H41 0.99(2) . ?
C42 C51 1.381(3) . ?
C42 C52 1.515(3) . ?
C43 C55 1.302(3) . ?
C43 H43 1.08(3) . ?
C44 H44 1.00(3) . ?
C45 C46 1.482(2) . ?
C45 H45 1.00(2) . ?
C47 C51 1.392(3) . ?
C47 H47 1.04(2) . ?
C48 H48 0.91(2) . ?
C49 H49 1.03(3) . ?
C50 H50 1.18(3) . ?
C51 H51 0.99(3) . ?
C52 H52a 1.02(3) . ?
C52 H52b 1.02(3) . ?
C52 H52c 0.97(3) . ?
C53 C56 1.397(3) . ?
C53 H53 1.03(3) . ?
C54 C56 1.355(4) . ?
C54 C58 1.399(4) . ?
C54 H54 1.01(3) . ?
C55 H55 1.04(3) . ?
C56 H56 0.99(3) . ?
C57 H57a 1.01(3) . ?
C57 H57b 0.98(3) . ?
C57 H57c 1.04(4) . ?
C58 H58 1.07(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
C9 C1 C7 120.25(15) . . ?
C12 C1 C7 118.66(15) . . ?
C12 C1 C9 121.07(15) . . ?
C13 C2 C10 119.48(15) . . ?
C21 C2 C10 118.00(16) . . ?
C21 C2 C13 122.51(16) . . ?
C49 N3 C46 117.11(17) . . ?
C18 C4 C9 121.89(15) . . ?
C19 C4 C9 120.02(15) . . ?
C19 C4 C18 118.09(15) . . ?
C14 C5 C8 119.84(15) . . ?
C30 C5 C8 121.71(15) . . ?
C30 C5 C14 118.46(15) . . ?
C29 C6 C9 121.73(15) . . ?
C31 C6 C9 120.36(15) . . ?
C31 C6 C29 117.89(15) . . ?
C11 C7 C1 119.85(15) . . ?
C16 C7 C1 117.57(15) . . ?
C16 C7 C11 122.55(15) . . ?
C10 C8 C5 119.78(15) . . ?
C17 C8 C5 119.82(15) . . ?
C17 C8 C10 120.39(15) . . ?
C4 C9 C1 119.94(14) . . ?
C6 C9 C1 119.65(14) . . ?
C6 C9 C4 120.40(14) . . ?
C8 C10 C2 120.54(15) . . ?
C20 C10 C2 118.12(15) . . ?
C20 C10 C8 121.34(15) . . ?
C19 C11 C7 119.47(15) . . ?
C34 C11 C7 122.56(15) . . ?
C34 C11 C19 117.84(15) . . ?
C32 C12 C1 121.47(16) . . ?
H12 C12 C1 115.6(12) . . ?
H12 C12 C32 122.9(12) . . ?
C14 C13 C2 120.10(16) . . ?
C43 C13 C2 121.83(16) . . ?
C43 C13 C14 117.96(16) . . ?
C13 C14 C5 120.24(15) . . ?
C48 C14 C5 118.07(16) . . ?
C48 C14 C13 121.68(16) . . ?
C42 C15 C28 120.56(16) . . ?
H15 C15 C28 118.4(13) . . ?
H15 C15 C42 121.0(13) . . ?
C26 C16 C7 121.61(16) . . ?
H16 C16 C7 118.6(13) . . ?
H16 C16 C26 119.8(13) . . ?
C28 C17 C8 121.35(15) . . ?
C47 C17 C8 120.55(15) . . ?
C47 C17 C28 118.10(16) . . ?
C35 C18 C4 121.53(16) . . ?
H18 C18 C4 116.1(13) . . ?
H18 C18 C35 122.4(13) . . ?
C11 C19 C4 120.45(15) . . ?
C25 C19 C4 118.10(15) . . ?
C25 C19 C11 121.43(15) . . ?
C36 C20 C10 121.37(17) . . ?
H20 C20 C10 117.2(14) . . ?
H20 C20 C36 121.5(14) . . ?
C50 C21 C2 121.86(18) . . ?
H21 C21 C2 117.7(15) . . ?
H21 C21 C50 120.4(15) . . ?
C58 N22 C37 117.17(19) . . ?
C33 C23 C30 120.31(17) . . ?
H23 C23 C30 119.8(13) . . ?
H23 C23 C33 119.9(13) . . ?
C46 C24 C41 119.32(18) . . ?
H24 C24 C41 121.3(13) . . ?
H24 C24 C46 119.4(13) . . ?
C39 C25 C19 121.81(17) . . ?
H25 C25 C19 118.2(13) . . ?
H25 C25 C39 120.0(13) . . ?
C32 C26 C16 120.56(16) . . ?
H26 C26 C16 121.3(12) . . ?
H26 C26 C32 118.1(12) . . ?
C38 C27 C29 121.01(16) . . ?
H27 C27 C29 119.5(13) . . ?
H27 C27 C38 119.5(13) . . ?
C17 C28 C15 120.88(16) . . ?
H28 C28 C15 119.7(13) . . ?
H28 C28 C17 119.4(13) . . ?
C27 C29 C6 120.85(16) . . ?
H29 C29 C6 119.6(11) . . ?
H29 C29 C27 119.4(11) . . ?
C23 C30 C5 121.30(17) . . ?
H30 C30 C5 117.0(14) . . ?
H30 C30 C23 121.7(14) . . ?
C44 C31 C6 120.72(17) . . ?
H31 C31 C6 119.4(13) . . ?
H31 C31 C44 119.9(13) . . ?
C26 C32 C12 120.11(16) . . ?
H32 C32 C12 119.1(13) . . ?
H32 C32 C26 120.7(13) . . ?
C48 C33 C23 120.20(16) . . ?
H33 C33 C23 120.1(12) . . ?
H33 C33 C48 119.5(12) . . ?
C45 C34 C11 126.67(17) . . ?
H34 C34 C11 120.3(12) . . ?
H34 C34 C45 113.0(12) . . ?
C39 C35 C18 120.46(16) . . ?
H35 C35 C18 117.2(14) . . ?
H35 C35 C39 122.3(14) . . ?
C50 C36 C20 120.50(17) . . ?
H36 C36 C20 121.4(14) . . ?
H36 C36 C50 118.1(14) . . ?
C53 C37 N22 122.91(18) . . ?
C55 C37 N22 118.08(17) . . ?
C55 C37 C53 118.88(18) . . ?
C44 C38 C27 118.16(16) . . ?
C57 C38 C27 121.31(18) . . ?
C57 C38 C44 120.52(18) . . ?
C35 C39 C25 119.98(17) . . ?
H39 C39 C25 118.0(13) . . ?
H39 C39 C35 122.1(13) . . ?
C49 C40 C41 118.54(17) . . ?
H40 C40 C41 120.5(16) . . ?
H40 C40 C49 121.0(16) . . ?
C40 C41 C24 118.37(18) . . ?
H41 C41 C24 120.0(14) . . ?
H41 C41 C40 121.7(14) . . ?
C51 C42 C15 118.53(17) . . ?
C52 C42 C15 121.03(18) . . ?
C52 C42 C51 120.42(18) . . ?
C55 C43 C13 126.13(19) . . ?
H43 C43 C13 115.5(15) . . ?
H43 C43 C55 118.4(15) . . ?
C38 C44 C31 121.37(18) . . ?
H44 C44 C31 120.3(15) . . ?
H44 C44 C38 118.3(15) . . ?
C46 C45 C34 125.03(17) . . ?
H45 C45 C34 120.3(11) . . ?
H45 C45 C46 114.6(11) . . ?
C24 C46 N3 122.38(16) . . ?
C45 C46 N3 114.39(16) . . ?
C45 C46 C24 123.22(16) . . ?
C51 C47 C17 120.81(18) . . ?
H47 C47 C17 119.1(13) . . ?
H47 C47 C51 120.1(13) . . ?
C33 C48 C14 121.66(17) . . ?
H48 C48 C14 116.7(14) . . ?
H48 C48 C33 121.7(14) . . ?
C40 C49 N3 124.26(18) . . ?
H49 C49 N3 116.8(14) . . ?
H49 C49 C40 119.0(14) . . ?
C36 C50 C21 120.13(17) . . ?
H50 C50 C21 117.0(14) . . ?
H50 C50 C36 122.0(14) . . ?
C47 C51 C42 121.12(18) . . ?
H51 C51 C42 118.5(16) . . ?
H51 C51 C47 120.4(16) . . ?
H52a C52 C42 112.7(16) . . ?
H52b C52 C42 106.7(18) . . ?
H52b C52 H52a 111(3) . . ?
H52c C52 C42 111(2) . . ?
H52c C52 H52a 109(2) . . ?
H52c C52 H52b 107(3) . . ?
C56 C53 C37 119.2(2) . . ?
H53 C53 C37 121.4(16) . . ?
H53 C53 C56 119.3(16) . . ?
C58 C54 C56 118.3(2) . . ?
H54 C54 C56 122.1(18) . . ?
H54 C54 C58 119.5(18) . . ?
C43 C55 C37 123.61(19) . . ?
H55 C55 C37 115.4(15) . . ?
H55 C55 C43 120.6(15) . . ?
C54 C56 C53 118.5(2) . . ?
H56 C56 C53 121.1(17) . . ?
H56 C56 C54 120.4(17) . . ?
H57a C57 C38 113.0(16) . . ?
H57b C57 C38 111.6(19) . . ?
H57b C57 H57a 111(2) . . ?
H57c C57 C38 112.8(18) . . ?
H57c C57 H57a 109(2) . . ?
H57c C57 H57b 98(3) . . ?
C54 C58 N22 123.9(2) . . ?
H58 C58 N22 113.5(17) . . ?
H58 C58 C54 122.5(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.698
####################################################################### 
# 
# 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_exp-298-at2p
_database_code_depnum_ccdc_archive 'CCDC 1885164'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITs-Pilani Hyderabad
India
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
_audit_creation_date             2018-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C28 H22 N'
_chemical_formula_sum            'C28 H22 Cl N'
_chemical_formula_weight         407.91
_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                   6.0496(4)
_cell_length_b                   7.4880(4)
_cell_length_c                   23.2847(9)
_cell_angle_alpha                88.896(4)
_cell_angle_beta                 88.491(4)
_cell_angle_gamma                81.556(5)
_cell_volume                     1042.86(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1440
_cell_measurement_theta_min      3.7920
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.762
_diffrn_reflns_theta_min         3.284
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -14.00   0.50   20.00    --    0.00 -19.00  60.00  112
  2  ω    -87.00  23.00   0.50   20.00    --    0.00 -19.00 150.00  220
  3  ω    -18.00  89.00   0.50   20.00    --    0.00  37.00  90.00  214
  4  ω    -26.00  41.00   0.50   20.00    --    0.00  77.00   0.00  134
  5  ω     15.00  47.00   0.50   20.00    --    0.00  37.00 -30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0200022000
_diffrn_orient_matrix_UB_12      0.0140069000
_diffrn_orient_matrix_UB_13      -0.0297412000
_diffrn_orient_matrix_UB_21      0.0157510000
_diffrn_orient_matrix_UB_22      -0.0947402000
_diffrn_orient_matrix_UB_23      -0.0039708000
_diffrn_orient_matrix_UB_31      -0.1157996000
_diffrn_orient_matrix_UB_32      -0.0009478000
_diffrn_orient_matrix_UB_33      0.0053386000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4636
_reflns_number_total             5317
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N002(H002), C007(H007), C008(H008), C00A(H00A), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S),
 C00T(H00T)
2.b Idealised Me refined as rotating group:
 C00U(H00B,H00C,H00D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl01 Cl 0.93397(5) 0.28638(4) 0.93798(2) 0.02110(11) Uani 1 1 d . . . . .
N002 N 0.63688(16) 0.01311(13) 0.91821(4) 0.0158(2) Uani 1 1 d . . . . .
H002 H 0.714241 0.100488 0.914699 0.019 Uiso 1 1 calc R . . . .
C003 C 0.63977(17) 0.42696(14) 0.73300(5) 0.0133(2) Uani 1 1 d . . . . .
C004 C 0.28392(18) 0.54537(14) 0.78001(5) 0.0131(2) Uani 1 1 d . . . . .
C005 C 0.48159(18) 0.41814(14) 0.77837(5) 0.0132(2) Uani 1 1 d . . . . .
C006 C 0.25154(17) 0.68804(14) 0.73710(5) 0.0132(2) Uani 1 1 d . . . . .
C007 C 0.53368(18) 0.27934(15) 0.82411(5) 0.0149(2) Uani 1 1 d . . . . .
H007 H 0.667731 0.277247 0.842941 0.018 Uiso 1 1 calc R . . . .
C008 C 0.11418(18) 0.53945(14) 0.82400(5) 0.0147(2) Uani 1 1 d . . . . .
H008 H 0.134731 0.450433 0.852560 0.018 Uiso 1 1 calc R . . . .
C009 C 0.45750(18) 0.01496(15) 0.88452(5) 0.0152(2) Uani 1 1 d . . . . .
C00A C 0.40344(18) 0.15632(15) 0.84063(5) 0.0157(2) Uani 1 1 d . . . . .
H00A H 0.267128 0.161234 0.822665 0.019 Uiso 1 1 calc R . . . .
C00B C 0.60188(18) 0.56403(14) 0.68901(5) 0.0135(2) Uani 1 1 d . . . . .
C00C C 0.38487(18) 0.84844(15) 0.64878(5) 0.0143(2) Uani 1 1 d . . . . .
C00D C 0.41141(18) 0.69768(14) 0.69226(5) 0.0132(2) Uani 1 1 d . . . . .
C00E C -0.07700(19) 0.66205(15) 0.82473(5) 0.0168(2) Uani 1 1 d . . . . .
H00E H -0.187894 0.652255 0.852555 0.020 Uiso 1 1 calc R . . . .
C00F C 0.99305(19) 0.30534(15) 0.68530(5) 0.0188(2) Uani 1 1 d . . . . .
H00F H 1.124609 0.223621 0.684527 0.023 Uiso 1 1 calc R . . . .
C00G C 0.6999(2) -0.11943(16) 0.95705(5) 0.0187(2) Uani 1 1 d . . . . .
H00G H 0.825727 -0.115230 0.978802 0.022 Uiso 1 1 calc R . . . .
C00H C 0.05305(18) 0.81894(15) 0.74149(5) 0.0161(2) Uani 1 1 d . . . . .
H00H H 0.033292 0.915391 0.715461 0.019 Uiso 1 1 calc R . . . .
C00I C 0.3296(2) -0.12481(16) 0.89201(5) 0.0190(2) Uani 1 1 d . . . . .
H00I H 0.203761 -0.126037 0.870027 0.023 Uiso 1 1 calc R . . . .
C00J C 0.76142(19) 0.56102(15) 0.64219(5) 0.0167(2) Uani 1 1 d . . . . .
H00J H 0.735667 0.645475 0.612413 0.020 Uiso 1 1 calc R . . . .
C00K C 0.84138(18) 0.29895(15) 0.72947(5) 0.0164(2) Uani 1 1 d . . . . .
H00K H 0.869017 0.209983 0.757864 0.020 Uiso 1 1 calc R . . . .
C00L C -0.10711(19) 0.80481(16) 0.78304(5) 0.0176(2) Uani 1 1 d . . . . .
H00L H -0.236609 0.888806 0.784139 0.021 Uiso 1 1 calc R . . . .
C00M C 0.2117(2) 0.87041(16) 0.60954(5) 0.0195(2) Uani 1 1 d . . . . .
H00M H 0.106858 0.791086 0.610700 0.023 Uiso 1 1 calc R . . . .
C00N C 0.9506(2) 0.43623(16) 0.64058(6) 0.0196(2) Uani 1 1 d . . . . .
H00N H 1.052225 0.437184 0.609938 0.024 Uiso 1 1 calc R . . . .
C00O C 0.53701(19) 0.97266(16) 0.64610(5) 0.0188(2) Uani 1 1 d . . . . .
H00O H 0.651622 0.962509 0.672343 0.023 Uiso 1 1 calc R . . . .
C00P C 0.5791(2) -0.26140(16) 0.96479(5) 0.0215(2) Uani 1 1 d . . . . .
H00P H 0.623344 -0.353948 0.991097 0.026 Uiso 1 1 calc R . . . .
C00Q C 0.3505(2) 1.13061(17) 0.56495(5) 0.0233(3) Uani 1 1 d . . . . .
C00R C 0.3893(2) -0.26242(16) 0.93219(6) 0.0221(3) Uani 1 1 d . . . . .
H00R H 0.302810 -0.354702 0.937264 0.027 Uiso 1 1 calc R . . . .
C00S C 0.5200(2) 1.11107(16) 0.60492(6) 0.0227(3) Uani 1 1 d . . . . .
H00S H 0.623388 1.191625 0.604094 0.027 Uiso 1 1 calc R . . . .
C00T C 0.1944(2) 1.01032(18) 0.56857(5) 0.0242(3) Uani 1 1 d . . . . .
H00T H 0.076694 1.023625 0.543202 0.029 Uiso 1 1 calc R . . . .
C00U C 0.3365(3) 1.2765(2) 0.51878(6) 0.0349(3) Uani 1 1 d . . . . .
H00B H 0.380300 1.383668 0.534178 0.052 Uiso 1 1 calc GR . . . .
H00C H 0.185825 1.302574 0.505742 0.052 Uiso 1 1 calc GR . . . .
H00D H 0.434658 1.235700 0.487112 0.052 Uiso 1 1 calc GR . . . .


_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
N002 H002 0.8600 . ?
N002 C009 1.3540(15) . ?
N002 C00G 1.3493(14) . ?
C003 C005 1.4138(15) . ?
C003 C00B 1.4346(15) . ?
C003 C00K 1.4379(15) . ?
C004 C005 1.4155(15) . ?
C004 C006 1.4441(14) . ?
C004 C008 1.4359(15) . ?
C005 C007 1.4807(14) . ?
C006 C00D 1.4124(15) . ?
C006 C00H 1.4370(15) . ?
C007 H007 0.9300 . ?
C007 C00A 1.3420(16) . ?
C008 H008 0.9300 . ?
C008 C00E 1.3670(15) . ?
C009 C00A 1.4650(15) . ?
C009 C00I 1.3956(16) . ?
C00A H00A 0.9300 . ?
C00B C00D 1.4123(15) . ?
C00B C00J 1.4351(16) . ?
C00C C00D 1.4955(14) . ?
C00C C00M 1.3977(16) . ?
C00C C00O 1.4009(15) . ?
C00E H00E 0.9300 . ?
C00E C00L 1.4250(16) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.3650(17) . ?
C00F C00N 1.4183(17) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.3822(18) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.3647(17) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.3924(16) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.3673(16) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00T 1.3975(17) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.3927(16) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.3941(19) . ?
C00Q C00S 1.393(2) . ?
C00Q C00T 1.3972(19) . ?
C00Q C00U 1.5128(17) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00B 0.9600 . ?
C00U H00C 0.9600 . ?
C00U H00D 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 N002 H002 118.5 . . ?
C00G N002 H002 118.5 . . ?
C00G N002 C009 123.05(10) . . ?
C005 C003 C00B 120.55(9) . . ?
C005 C003 C00K 121.13(10) . . ?
C00B C003 C00K 118.31(10) . . ?
C005 C004 C006 119.69(10) . . ?
C005 C004 C008 121.91(10) . . ?
C008 C004 C006 118.39(9) . . ?
C003 C005 C004 119.47(10) . . ?
C003 C005 C007 118.37(9) . . ?
C004 C005 C007 122.12(10) . . ?
C00D C006 C004 120.57(9) . . ?
C00D C006 C00H 121.31(10) . . ?
C00H C006 C004 118.11(10) . . ?
C005 C007 H007 117.3 . . ?
C00A C007 C005 125.39(10) . . ?
C00A C007 H007 117.3 . . ?
C004 C008 H008 119.3 . . ?
C00E C008 C004 121.30(10) . . ?
C00E C008 H008 119.3 . . ?
N002 C009 C00A 121.00(10) . . ?
N002 C009 C00I 117.76(10) . . ?
C00I C009 C00A 121.22(10) . . ?
C007 C00A C009 125.61(10) . . ?
C007 C00A H00A 117.2 . . ?
C009 C00A H00A 117.2 . . ?
C003 C00B C00J 118.36(10) . . ?
C00D C00B C003 120.18(10) . . ?
C00D C00B C00J 121.46(10) . . ?
C00M C00C C00D 122.09(10) . . ?
C00M C00C C00O 117.76(10) . . ?
C00O C00C C00D 120.15(10) . . ?
C006 C00D C00C 121.27(9) . . ?
C00B C00D C006 119.35(10) . . ?
C00B C00D C00C 119.37(9) . . ?
C008 C00E H00E 119.9 . . ?
C008 C00E C00L 120.28(10) . . ?
C00L C00E H00E 119.9 . . ?
C00K C00F H00F 119.9 . . ?
C00K C00F C00N 120.21(10) . . ?
C00N C00F H00F 119.9 . . ?
N002 C00G H00G 119.7 . . ?
N002 C00G C00P 120.58(11) . . ?
C00P C00G H00G 119.7 . . ?
C006 C00H H00H 119.3 . . ?
C00L C00H C006 121.43(10) . . ?
C00L C00H H00H 119.3 . . ?
C009 C00I H00I 119.8 . . ?
C00R C00I C009 120.44(11) . . ?
C00R C00I H00I 119.8 . . ?
C00B C00J H00J 119.4 . . ?
C00N C00J C00B 121.20(11) . . ?
C00N C00J H00J 119.4 . . ?
C003 C00K H00K 119.3 . . ?
C00F C00K C003 121.34(10) . . ?
C00F C00K H00K 119.3 . . ?
C00E C00L H00L 119.8 . . ?
C00H C00L C00E 120.37(10) . . ?
C00H C00L H00L 119.8 . . ?
C00C C00M H00M 119.6 . . ?
C00T C00M C00C 120.70(11) . . ?
C00T C00M H00M 119.6 . . ?
C00F C00N H00N 119.8 . . ?
C00J C00N C00F 120.48(11) . . ?
C00J C00N H00N 119.8 . . ?
C00C C00O H00O 119.3 . . ?
C00S C00O C00C 121.31(11) . . ?
C00S C00O H00O 119.3 . . ?
C00G C00P H00P 120.8 . . ?
C00G C00P C00R 118.36(11) . . ?
C00R C00P H00P 120.8 . . ?
C00S C00Q C00T 117.91(11) . . ?
C00S C00Q C00U 121.11(13) . . ?
C00T C00Q C00U 120.98(13) . . ?
C00I C00R C00P 119.77(11) . . ?
C00I C00R H00R 120.1 . . ?
C00P C00R H00R 120.1 . . ?
C00O C00S C00Q 120.96(11) . . ?
C00O C00S H00S 119.5 . . ?
C00Q C00S H00S 119.5 . . ?
C00M C00T H00T 119.3 . . ?
C00Q C00T C00M 121.31(12) . . ?
C00Q C00T H00T 119.3 . . ?
C00Q C00U H00B 109.5 . . ?
C00Q C00U H00C 109.5 . . ?
C00Q C00U H00D 109.5 . . ?
H00B C00U H00C 109.5 . . ?
H00B C00U H00D 109.5 . . ?
H00C C00U H00D 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.839
