# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_EXP-485_BP-DPAPY
_database_code_depnum_ccdc_archive 'CCDC 2078918'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2019-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C38 H34 N2'
_chemical_formula_sum            'C38 H34 N2'
_chemical_formula_weight         518.71
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                   18.7495(2)
_cell_length_b                   9.09830(10)
_cell_length_c                   18.4595(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.7790(10)
_cell_angle_gamma                90
_cell_volume                     2859.06(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12502
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.5320
_cell_measurement_theta_min      5.1880
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80582
_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_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.2050
_exptl_crystal_description       block
_exptl_crystal_F_000             1107.0094
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17085
_diffrn_reflns_theta_full        79.9034
_diffrn_reflns_theta_max         79.90
_diffrn_reflns_theta_min         4.81
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9731
_diffrn_measured_fraction_theta_max 0.9731
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  22.00   0.50    2.50    --    0.00  37.00 -30.00   72
  2  ω    -88.00  -7.00   0.50    2.50    --    0.00 -57.00 -90.00  162
  3  ω     -7.00  18.00   0.50    2.50    --    0.00  37.00   0.00   50
  4  ω    -18.00   8.00   0.50    2.50    --    0.00  37.00-150.00   52
  5  ω     -4.00  82.00   0.50    2.50    --    0.00  37.00  30.00  172
  6  ω     90.00 195.00   0.50    9.05    --  107.20  45.00 120.00  210
  7  ω     57.00 128.00   0.50    9.05    --  107.20 -45.00   0.00  142
  8  ω     27.00 127.00   0.50    9.05    --  107.20 -61.00 -30.00  200
  9  ω    130.00 156.00   0.50    9.05    --  107.20  30.00-180.00   52
 10  ω     19.00 132.00   0.50    9.05    --  107.20 -61.00 150.00  226
 11  ω     78.00 114.00   0.50    9.05    --  107.20 -45.00 -60.00   72
 12  ω    172.00 197.00   0.50    9.05    --  107.20   0.00 120.00   50
 13  ω     21.00 161.00   0.50    9.05    --  107.20   0.00 120.00  280
;
_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      0.0575086000
_diffrn_orient_matrix_UB_12      0.1175227000
_diffrn_orient_matrix_UB_13      0.0525431000
_diffrn_orient_matrix_UB_21      -0.0694109000
_diffrn_orient_matrix_UB_22      0.0877901000
_diffrn_orient_matrix_UB_23      0.0019994000
_diffrn_orient_matrix_UB_31      0.0080553000
_diffrn_orient_matrix_UB_32      -0.0844870000
_diffrn_orient_matrix_UB_33      0.0754384000
_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              21
_reflns_limit_h_min              -23
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5651
_reflns_number_total             6084
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_threshold_expression     I>=2u(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.1936
_refine_diff_density_min         -0.2230
_refine_diff_density_rms         0.0456
_refine_ls_d_res_high            0.7830
_refine_ls_d_res_low             9.1999
_refine_ls_goodness_of_fit_ref   1.0314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.0314
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+0.8480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1076
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00N(H00a,H00d), C00R(H00j,H00n), C010(H01a,H01b), C013(H01c,H01d)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00W(H00W), C00X(H00X), C00Y(H00Y), C00G(H00G), C00P(H00P),
 C00O(H00O), C00K(H00K), C00E(H00E), C00L(H00L), C00S(H00S), C00Q(H00Q),
 C00B(H00B), C00H(H00H), C00T(H00T), C00V(H00V), C00C(H00C), C012(H012),
 C011(H011), C00Z(H00Z), C00U(H00U), C00F(H00F), C00M(H00M)
2.c Idealised Me refined as rotating group:
 C014(H01e,H01f,H01g)
;
_atom_sites_solution_primary     dual
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
N001 N 0.71748(5) 0.79640(9) 0.38783(5) 0.02267(19) Uani 1.000000 .
N002 N -0.02796(5) 0.06960(12) 0.34096(6) 0.0339(2) Uani 1.000000 .
C003 C 0.29745(6) 0.33929(11) 0.33116(6) 0.0199(2) Uani 1.000000 .
C004 C 0.29425(6) 0.48873(11) 0.30955(6) 0.01956(19) Uani 1.000000 .
C005 C 0.43727(6) 0.48839(11) 0.34853(6) 0.0199(2) Uani 1.000000 .
C006 C 0.44005(6) 0.33836(11) 0.36777(6) 0.0202(2) Uani 1.000000 .
C007 C 0.51106(5) 0.56675(11) 0.35927(6) 0.0199(2) Uani 1.000000 .
C008 C 0.36952(6) 0.26306(11) 0.35887(6) 0.0201(2) Uani 1.000000 .
C009 C 0.78514(6) 0.72786(11) 0.39103(6) 0.0206(2) Uani 1.000000 .
C00A C 0.36515(6) 0.56378(11) 0.31836(6) 0.0196(2) Uani 1.000000 .
C00B C 0.37508(6) 0.11034(11) 0.37921(6) 0.0230(2) Uani 1.000000 .
C00C C 0.22166(6) 0.56776(11) 0.27437(6) 0.0225(2) Uani 1.000000 .
C00D C 0.10993(6) 0.21362(11) 0.35267(6) 0.0225(2) Uani 1.000000 .
C00E C 0.61060(6) 0.62620(12) 0.31277(6) 0.0241(2) Uani 1.000000 .
C00F C 0.22562(6) 0.25839(11) 0.32226(6) 0.0221(2) Uani 1.000000 .
C00G C 0.84752(6) 0.80910(12) 0.38749(6) 0.0228(2) Uani 1.000000 .
C00H C 0.35943(6) 0.71336(11) 0.29266(6) 0.0233(2) Uani 1.000000 .
C00I C 0.79459(6) 0.57454(11) 0.40074(6) 0.0231(2) Uani 1.000000 .
C00J C 0.64972(6) 0.71430(11) 0.37940(6) 0.0206(2) Uani 1.000000 .
C00K C 0.54244(6) 0.55240(12) 0.30313(6) 0.0243(2) Uani 1.000000 .
C00L C 0.51209(6) 0.25728(12) 0.39664(6) 0.0242(2) Uani 1.000000 .
C00M C 0.18187(6) 0.29081(11) 0.36112(6) 0.0236(2) Uani 1.000000 .
C00N C 0.71081(6) 0.95686(11) 0.38760(6) 0.0218(2) Uani 1.000000 .
C00O C 0.55038(6) 0.65465(12) 0.42573(6) 0.0252(2) Uani 1.000000 .
C00P C 0.61954(6) 0.72679(12) 0.43629(6) 0.0250(2) Uani 1.000000 .
C00Q C 0.44458(6) 0.03648(12) 0.40465(6) 0.0254(2) Uani 1.000000 .
C00R C 0.75234(6) 1.03002(11) 0.46910(6) 0.0244(2) Uani 1.000000 .
C00S C 0.51428(6) 0.11162(12) 0.41392(6) 0.0264(2) Uani 1.000000 .
C00T C 0.28902(6) 0.78443(11) 0.26013(6) 0.0254(2) Uani 1.000000 .
C00U C 0.07381(6) 0.24926(12) 0.40291(7) 0.0269(2) Uani 1.000000 .
C00V C 0.21916(6) 0.71002(12) 0.25056(6) 0.0249(2) Uani 1.000000 .
C00W C 0.86306(6) 0.50687(12) 0.40630(7) 0.0263(2) Uani 1.000000 .
C00X C 0.92432(6) 0.58792(13) 0.40279(7) 0.0275(2) Uani 1.000000 .
C00Y C 0.91539(6) 0.73915(12) 0.39297(7) 0.0259(2) Uani 1.000000 .
C00Z C 0.07429(6) 0.10416(13) 0.29613(7) 0.0290(2) Uani 1.000000 .
C010 C 0.74259(6) 1.19672(11) 0.46127(7) 0.0277(2) Uani 1.000000 .
C011 C 0.00676(7) 0.03707(13) 0.29263(7) 0.0331(3) Uani 1.000000 .
C012 C 0.00631(6) 0.17470(14) 0.39480(7) 0.0326(3) Uani 1.000000 .
C013 C 0.77262(7) 1.27829(14) 0.54090(8) 0.0360(3) Uani 1.000000 .
C014 C 0.86137(8) 1.27418(16) 0.58677(8) 0.0421(3) Uani 1.000000 .
H00I H 0.75448(6) 0.51793(11) 0.40346(6) 0.0277(3) Uiso 1.000000 R
H00W H 0.86801(6) 0.40541(12) 0.41248(7) 0.0316(3) Uiso 1.000000 R
H00X H 0.97019(6) 0.54203(13) 0.40693(7) 0.0330(3) Uiso 1.000000 R
H00Y H 0.95571(6) 0.79470(12) 0.38999(7) 0.0310(3) Uiso 1.000000 R
H00G H 0.84320(6) 0.91064(12) 0.38142(6) 0.0273(2) Uiso 1.000000 R
H00P H 0.64570(6) 0.78365(12) 0.48164(6) 0.0300(3) Uiso 1.000000 R
H00O H 0.53023(6) 0.66545(12) 0.46367(6) 0.0302(3) Uiso 1.000000 R
H00K H 0.51737(6) 0.49266(12) 0.25875(6) 0.0292(3) Uiso 1.000000 R
H00E H 0.63030(6) 0.61672(12) 0.27440(6) 0.0289(3) Uiso 1.000000 R
H00L H 0.55835(6) 0.30523(12) 0.40372(6) 0.0291(3) Uiso 1.000000 R
H00S H 0.56167(6) 0.06094(12) 0.43189(6) 0.0317(3) Uiso 1.000000 R
H00Q H 0.44637(6) -0.06341(12) 0.41598(6) 0.0305(3) Uiso 1.000000 R
H00B H 0.33022(6) 0.06038(11) 0.37497(6) 0.0276(2) Uiso 1.000000 R
H00H H 0.40476(6) 0.76321(11) 0.29828(6) 0.0279(3) Uiso 1.000000 R
H00T H 0.28678(6) 0.88192(11) 0.24418(6) 0.0305(3) Uiso 1.000000 R
H00V H 0.17123(6) 0.75882(12) 0.22781(6) 0.0298(3) Uiso 1.000000 R
H00C H 0.17521(6) 0.52089(11) 0.26764(6) 0.0269(2) Uiso 1.000000 R
H012 H -0.01654(6) 0.19963(14) 0.42915(7) 0.0391(3) Uiso 1.000000 R
H011 H -0.01604(7) -0.03533(13) 0.25423(7) 0.0397(3) Uiso 1.000000 R
H00Z H 0.09579(6) 0.07646(13) 0.26102(7) 0.0348(3) Uiso 1.000000 R
H00U H 0.09477(6) 0.32217(12) 0.44139(7) 0.0323(3) Uiso 1.000000 R
H00F H 0.21006(6) 0.17943(11) 0.28703(6) 0.0265(2) Uiso 1.000000 R
H00M H 0.19820(6) 0.36912(11) 0.39673(6) 0.0284(3) Uiso 1.000000 R
H00a H 0.73212(6) 0.99690(11) 0.35212(6) 0.0262(2) Uiso 1.000000 R
H00d H 0.65555(6) 0.98264(11) 0.36588(6) 0.0262(2) Uiso 1.000000 R
H00j H 0.73043(6) 0.99366(11) 0.50484(6) 0.0293(3) Uiso 1.000000 R
H00n H 0.80776(6) 1.00530(11) 0.49171(6) 0.0293(3) Uiso 1.000000 R
H01a H 0.77039(6) 1.23299(11) 0.43086(7) 0.0332(3) Uiso 1.000000 R
H01b H 0.68734(6) 1.21925(11) 0.43131(7) 0.0332(3) Uiso 1.000000 R
H01c H 0.75575(7) 1.37997(14) 0.53103(8) 0.0432(3) Uiso 1.000000 R
H01d H 0.74896(7) 1.23521(14) 0.57365(8) 0.0432(3) Uiso 1.000000 R
H01e H 0.88531(8) 1.3193(11) 0.5555(3) 0.0631(5) Uiso 1.000000 GR
H01f H 0.87636(9) 1.3267(11) 0.6361(3) 0.0631(5) Uiso 1.000000 GR
H01g H 0.87855(10) 1.17396(17) 0.5978(6) 0.0631(5) Uiso 1.000000 GR


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
N001 C009 1.3924(12) . ?
N001 C00J 1.4250(12) . ?
N001 C00N 1.4651(12) . ?
N002 C011 1.3395(16) . ?
N002 C012 1.3340(17) . ?
C003 C004 1.4112(14) . ?
C003 C008 1.4104(14) . ?
C003 C00F 1.4823(13) . ?
C004 C00A 1.4418(13) . ?
C004 C00C 1.4318(13) . ?
C005 C006 1.4059(14) . ?
C005 C007 1.4939(12) . ?
C005 C00A 1.4064(13) . ?
C006 C008 1.4363(13) . ?
C006 C00L 1.4315(14) . ?
C007 C00K 1.3957(13) . ?
C007 C00O 1.3892(14) . ?
C008 C00B 1.4317(14) . ?
C009 C00G 1.4080(13) . ?
C009 C00I 1.4081(14) . ?
C00A C00H 1.4304(14) . ?
C00B C00Q 1.3628(15) . ?
C00B H00B 0.9300 . ?
C00C C00V 1.3614(15) . ?
C00C H00C 0.9300 . ?
C00D C00M 1.4700(13) . ?
C00D C00U 1.3964(14) . ?
C00D C00Z 1.3940(15) . ?
C00E C00J 1.3918(14) . ?
C00E C00K 1.3874(14) . ?
C00E H00E 0.9300 . ?
C00F C00M 1.3295(14) . ?
C00F H00F 0.9300 . ?
C00G C00Y 1.3881(14) . ?
C00G H00G 0.9300 . ?
C00H C00T 1.3627(14) . ?
C00H H00H 0.9300 . ?
C00I C00W 1.3883(14) . ?
C00I H00I 0.9300 . ?
C00J C00P 1.3908(14) . ?
C00K H00K 0.9300 . ?
C00L C00S 1.3597(15) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N C00R 1.5266(14) . ?
C00N H00a 0.9700 . ?
C00N H00d 0.9700 . ?
C00O C00P 1.3923(14) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q C00S 1.4203(15) . ?
C00Q H00Q 0.9300 . ?
C00R C010 1.5273(14) . ?
C00R H00j 0.9700 . ?
C00R H00n 0.9700 . ?
C00S H00S 0.9300 . ?
C00T C00V 1.4182(14) . ?
C00T H00T 0.9300 . ?
C00U C012 1.3876(15) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W C00X 1.3890(14) . ?
C00W H00W 0.9300 . ?
C00X C00Y 1.3888(16) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C011 1.3826(15) . ?
C00Z H00Z 0.9300 . ?
C010 C013 1.5280(16) . ?
C010 H01a 0.9700 . ?
C010 H01b 0.9700 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 C014 1.5186(18) . ?
C013 H01c 0.9700 . ?
C013 H01d 0.9700 . ?
C014 H01e 0.9600 . ?
C014 H01f 0.9600 . ?
C014 H01g 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
C00J N001 C009 121.64(8) . . ?
C00N N001 C009 121.44(8) . . ?
C00N N001 C00J 116.80(8) . . ?
C012 N002 C011 115.96(9) . . ?
C008 C003 C004 119.81(9) . . ?
C00F C003 C004 121.21(9) . . ?
C00F C003 C008 118.94(9) . . ?
C00A C004 C003 119.76(9) . . ?
C00C C004 C003 122.12(9) . . ?
C00C C004 C00A 118.01(9) . . ?
C007 C005 C006 119.71(9) . . ?
C00A C005 C006 120.08(9) . . ?
C00A C005 C007 120.21(9) . . ?
C008 C006 C005 119.96(9) . . ?
C00L C006 C005 121.58(9) . . ?
C00L C006 C008 118.46(9) . . ?
C00K C007 C005 120.80(9) . . ?
C00O C007 C005 120.73(9) . . ?
C00O C007 C00K 118.47(9) . . ?
C006 C008 C003 120.21(9) . . ?
C00B C008 C003 121.72(9) . . ?
C00B C008 C006 118.07(9) . . ?
C00G C009 N001 121.51(9) . . ?
C00I C009 N001 120.85(9) . . ?
C00I C009 C00G 117.60(9) . . ?
C005 C00A C004 120.12(9) . . ?
C00H C00A C004 118.41(9) . . ?
C00H C00A C005 121.42(9) . . ?
C00Q C00B C008 121.53(9) . . ?
H00B C00B C008 119.24(6) . . ?
H00B C00B C00Q 119.24(6) . . ?
C00V C00C C004 121.42(9) . . ?
H00C C00C C004 119.29(6) . . ?
H00C C00C C00V 119.29(6) . . ?
C00U C00D C00M 119.83(9) . . ?
C00Z C00D C00M 123.45(9) . . ?
C00Z C00D C00U 116.72(9) . . ?
C00K C00E C00J 120.53(9) . . ?
H00E C00E C00J 119.74(6) . . ?
H00E C00E C00K 119.74(6) . . ?
C00M C00F C003 124.57(9) . . ?
H00F C00F C003 117.72(5) . . ?
H00F C00F C00M 117.72(6) . . ?
C00Y C00G C009 120.65(9) . . ?
H00G C00G C009 119.67(6) . . ?
H00G C00G C00Y 119.67(6) . . ?
C00T C00H C00A 121.45(9) . . ?
H00H C00H C00A 119.27(6) . . ?
H00H C00H C00T 119.27(6) . . ?
C00W C00I C009 120.79(9) . . ?
H00I C00I C009 119.61(6) . . ?
H00I C00I C00W 119.61(6) . . ?
C00E C00J N001 120.92(9) . . ?
C00P C00J N001 120.07(9) . . ?
C00P C00J C00E 118.94(9) . . ?
C00E C00K C007 120.78(9) . . ?
H00K C00K C007 119.61(6) . . ?
H00K C00K C00E 119.61(6) . . ?
C00S C00L C006 121.38(9) . . ?
H00L C00L C006 119.31(6) . . ?
H00L C00L C00S 119.31(6) . . ?
C00F C00M C00D 125.66(10) . . ?
H00M C00M C00D 117.17(6) . . ?
H00M C00M C00F 117.17(6) . . ?
C00R C00N N001 115.09(9) . . ?
H00a C00N N001 108.50(5) . . ?
H00a C00N C00R 108.50(5) . . ?
H00d C00N N001 108.50(5) . . ?
H00d C00N C00R 108.50(5) . . ?
H00d C00N H00a 107.5 . . ?
C00P C00O C007 120.89(9) . . ?
H00O C00O C007 119.55(6) . . ?
H00O C00O C00P 119.55(6) . . ?
C00O C00P C00J 120.37(9) . . ?
H00P C00P C00J 119.81(6) . . ?
H00P C00P C00O 119.81(6) . . ?
C00S C00Q C00B 120.19(10) . . ?
H00Q C00Q C00B 119.90(6) . . ?
H00Q C00Q C00S 119.90(6) . . ?
C010 C00R C00N 110.38(9) . . ?
H00j C00R C00N 109.58(5) . . ?
H00j C00R C010 109.58(6) . . ?
H00n C00R C00N 109.58(5) . . ?
H00n C00R C010 109.58(6) . . ?
H00n C00R H00j 108.1 . . ?
C00Q C00S C00L 120.33(10) . . ?
H00S C00S C00L 119.83(6) . . ?
H00S C00S C00Q 119.83(6) . . ?
C00V C00T C00H 120.13(9) . . ?
H00T C00T C00H 119.94(6) . . ?
H00T C00T C00V 119.94(6) . . ?
C012 C00U C00D 119.27(10) . . ?
H00U C00U C00D 120.36(6) . . ?
H00U C00U C012 120.36(7) . . ?
C00T C00V C00C 120.57(9) . . ?
H00V C00V C00C 119.71(6) . . ?
H00V C00V C00T 119.71(6) . . ?
C00X C00W C00I 121.21(10) . . ?
H00W C00W C00I 119.39(6) . . ?
H00W C00W C00X 119.39(6) . . ?
C00Y C00X C00W 118.38(9) . . ?
H00X C00X C00W 120.81(6) . . ?
H00X C00X C00Y 120.81(6) . . ?
C00X C00Y C00G 121.36(9) . . ?
H00Y C00Y C00G 119.32(6) . . ?
H00Y C00Y C00X 119.32(6) . . ?
C011 C00Z C00D 119.51(10) . . ?
H00Z C00Z C00D 120.25(6) . . ?
H00Z C00Z C011 120.25(7) . . ?
C013 C010 C00R 114.21(10) . . ?
H01a C010 C00R 108.70(6) . . ?
H01a C010 C013 108.70(6) . . ?
H01b C010 C00R 108.70(6) . . ?
H01b C010 C013 108.70(6) . . ?
H01b C010 H01a 107.6 . . ?
C00Z C011 N002 124.23(11) . . ?
H011 C011 N002 117.88(6) . . ?
H011 C011 C00Z 117.88(7) . . ?
C00U C012 N002 124.31(11) . . ?
H012 C012 N002 117.85(6) . . ?
H012 C012 C00U 117.85(7) . . ?
C014 C013 C010 113.60(10) . . ?
H01c C013 C010 108.85(7) . . ?
H01c C013 C014 108.85(7) . . ?
H01d C013 C010 108.85(6) . . ?
H01d C013 C014 108.85(7) . . ?
H01d C013 H01c 107.7 . . ?
H01e C014 C013 109.5 . . ?
H01f C014 C013 109.5 . . ?
H01f C014 H01e 109.5 . . ?
H01g C014 C013 109.5 . . ?
H01g C014 H01e 109.5 . . ?
H01g C014 H01f 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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_516_bp-cbz-4py
_database_code_depnum_ccdc_archive 'CCDC 2078902'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2020-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 N2'
_chemical_formula_sum            'C38 H32 N2'
_chemical_formula_weight         516.65
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6626(4)
_cell_length_b                   9.4221(2)
_cell_length_c                   21.1928(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.901(3)
_cell_angle_gamma                90
_cell_volume                     2724.66(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7056
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.4580
_cell_measurement_theta_min      4.2260
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65980
_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            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16074
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.899
_diffrn_reflns_theta_min         4.177
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  41.00   0.50    3.32    --    0.00  57.00 -60.00   80
  2  ω    -20.00  42.00   0.50    3.32    --    0.00  77.00-150.00  124
  3  ω    -31.00  89.00   0.50    3.32    --    0.00  82.00-120.00  240
  4  ω     50.00  76.00   0.50    3.32    --    0.00  57.00 -60.00   52
  5  ω    -17.00  19.00   0.50    3.32    --    0.00 -77.00 -30.00   72
  6  ω     18.00 132.00   0.50   13.27    --  107.20 -61.00-120.00  228
  7  ω     78.00 113.00   0.50   13.27    --  107.20 -61.00-180.00   70
  8  ω     88.00 119.00   0.50   13.27    --  107.20  30.00   0.00   62
  9  ω    137.00 171.00   0.50   13.27    --  107.20  30.00  30.00   68
 10  ω     88.00 131.00   0.50   13.27    --  107.20  30.00  30.00   86
 11  ω     18.00 110.00   0.50   13.27    --  107.20 -15.00-150.00  184
 12  ω    124.00 149.00   0.50   13.27    --  107.20  30.00   0.00   50
 13  ω     80.00 187.00   0.50   13.27    --  107.20  15.00  90.00  214
 14  ω     22.00 136.00   0.50   13.27    --  107.20 -82.00-120.00  228
;
_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      -0.0693641000
_diffrn_orient_matrix_UB_12      0.0295043000
_diffrn_orient_matrix_UB_13      -0.0580904000
_diffrn_orient_matrix_UB_21      0.0883528000
_diffrn_orient_matrix_UB_22      0.0429279000
_diffrn_orient_matrix_UB_23      -0.0381287000
_diffrn_orient_matrix_UB_31      0.0113871000
_diffrn_orient_matrix_UB_32      -0.1550478000
_diffrn_orient_matrix_UB_33      -0.0215758000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4639
_reflns_number_total             5759
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.059
_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)+(0.0807P)²+1.4906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(C34B)=Sof(H34A)=Sof(H34B)=Sof(C35B)=
 Sof(H35A)=Sof(H35B)=Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(C37B)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=1-FVAR(1)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37D)=
 Sof(H37E)=Sof(H37F)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C33B(H33A,H33B), C34B(H34A,H34B), C35B(H35A,H35B), C36B(H36A,H36B), C33A(H33C,
 H33D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C3AA(H3AA), C10(H10), C7(H7), C12(H12), C4(H4), C23(H23),
 C11(H11), C5(H5), C2(H2), C31(H31), C18(H18), C19(H19), C24(H24), C28(H28),
 C17(H17), C1(H1), C30(H30), C6(H6), C29(H29)
3.c Idealised Me refined as rotating group:
 C37B(H37A,H37B,H37C), C37A(H37D,H37E,H37F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.60733(13) 0.05534(16) 0.73649(7) 0.0327(4) Uani 1 1 d . . . . .
C13 C 0.72082(15) 0.6391(2) 0.62954(9) 0.0333(4) Uani 1 1 d . . . . .
H13 H 0.695465 0.575962 0.659621 0.040 Uiso 1 1 calc R . . . .
C32 C 0.51251(15) 0.05009(19) 0.71035(9) 0.0324(4) Uani 1 1 d . . . . .
C16 C 0.83284(15) 0.23423(19) 0.50222(10) 0.0349(4) Uani 1 1 d . . . . .
H16 H 0.804593 0.168734 0.530117 0.042 Uiso 1 1 calc R . . . .
C3AA C 0.63955(14) 0.29539(18) 0.60737(8) 0.0289(4) Uani 1 1 d . . . . .
H3AA H 0.598924 0.332952 0.573697 0.035 Uiso 1 1 calc R . . . .
C14 C 0.77080(14) 0.58241(18) 0.57735(9) 0.0293(4) Uani 1 1 d . . . . .
N1 N 1.00810(13) 1.02036(17) 0.24211(8) 0.0383(4) Uani 1 1 d . . . . .
C25 C 0.66160(15) 0.14762(18) 0.70071(9) 0.0300(4) Uani 1 1 d . . . . .
C10 C 0.79610(16) 0.8284(2) 0.54298(10) 0.0372(5) Uani 1 1 d . . . . .
H10 H 0.821304 0.894144 0.513959 0.045 Uiso 1 1 calc R . . . .
C8 C 0.86157(14) 0.62849(19) 0.48192(9) 0.0317(4) Uani 1 1 d . . . . .
C21 C 0.78006(14) 0.43475(18) 0.56810(9) 0.0289(4) Uani 1 1 d . . . . .
C9 C 0.81112(14) 0.67944(19) 0.53358(9) 0.0308(4) Uani 1 1 d . . . . .
C26 C 0.60076(14) 0.20095(18) 0.65049(8) 0.0280(4) Uani 1 1 d . . . . .
C22 C 0.73742(14) 0.33398(18) 0.61392(9) 0.0288(4) Uani 1 1 d . . . . .
C7 C 0.90621(15) 0.73250(19) 0.43912(9) 0.0335(4) Uani 1 1 d . . . . .
H7 H 0.951603 0.799015 0.457357 0.040 Uiso 1 1 calc R . . . .
C15 C 0.82719(14) 0.38352(18) 0.51535(9) 0.0305(4) Uani 1 1 d . . . . .
C20 C 0.86988(14) 0.48067(19) 0.47197(9) 0.0320(4) Uani 1 1 d . . . . .
C3 C 0.92843(15) 0.84016(19) 0.33284(10) 0.0338(4) Uani 1 1 d . . . . .
C12 C 0.70885(17) 0.7814(2) 0.63696(10) 0.0390(5) Uani 1 1 d . . . . .
H12 H 0.675228 0.816471 0.671886 0.047 Uiso 1 1 calc R . . . .
C4 C 1.00296(15) 0.93628(19) 0.34945(10) 0.0347(4) Uani 1 1 d . . . . .
H4 H 1.028594 0.942296 0.391875 0.042 Uiso 1 1 calc R . . . .
C23 C 0.79644(15) 0.27889(19) 0.66449(9) 0.0328(4) Uani 1 1 d . . . . .
H23 H 0.863440 0.305898 0.668748 0.039 Uiso 1 1 calc R . . . .
C27 C 0.50497(15) 0.13913(18) 0.65662(8) 0.0303(4) Uani 1 1 d . . . . .
C11 C 0.74644(18) 0.8776(2) 0.59268(11) 0.0431(5) Uani 1 1 d . . . . .
H11 H 0.736942 0.976722 0.597710 0.052 Uiso 1 1 calc R . . . .
C5 C 1.03920(15) 1.0232(2) 0.30303(10) 0.0369(4) Uani 1 1 d . . . . .
H5 H 1.089340 1.088871 0.315343 0.044 Uiso 1 1 calc R . . . .
C2 C 0.89453(16) 0.8397(2) 0.27034(10) 0.0377(5) Uani 1 1 d . . . . .
H2 H 0.842516 0.778090 0.256865 0.045 Uiso 1 1 calc R . . . .
C31 C 0.43179(17) -0.0278(2) 0.72949(10) 0.0407(5) Uani 1 1 d . . . . .
H31 H 0.437076 -0.088234 0.765362 0.049 Uiso 1 1 calc R . . . .
C18 C 0.92324(18) 0.2800(2) 0.40970(11) 0.0434(5) Uani 1 1 d . . . . .
H18 H 0.956071 0.244153 0.374591 0.052 Uiso 1 1 calc R . . . .
C19 C 0.92016(16) 0.4226(2) 0.42030(10) 0.0398(5) Uani 1 1 d . . . . .
H19 H 0.952153 0.484833 0.392725 0.048 Uiso 1 1 calc R . . . .
C24 C 0.75949(15) 0.1861(2) 0.70841(9) 0.0337(4) Uani 1 1 d . . . . .
H24 H 0.799936 0.150176 0.742538 0.040 Uiso 1 1 calc R . . . .
C28 C 0.41556(16) 0.1502(2) 0.62210(10) 0.0370(4) Uani 1 1 d . . . . .
H28 H 0.409526 0.209575 0.585876 0.044 Uiso 1 1 calc R . . . .
C17 C 0.87741(17) 0.1847(2) 0.45111(10) 0.0401(5) Uani 1 1 d . . . . .
H17 H 0.878109 0.085627 0.442795 0.048 Uiso 1 1 calc R . . . .
C1 C 0.93636(16) 0.9290(2) 0.22727(10) 0.0387(5) Uani 1 1 d . . . . .
H1 H 0.912294 0.924666 0.184462 0.046 Uiso 1 1 calc R . . . .
C30 C 0.34446(18) -0.0137(2) 0.69453(11) 0.0461(5) Uani 1 1 d . . . . .
H30 H 0.288641 -0.064702 0.706951 0.055 Uiso 1 1 calc R . . . .
C6 C 0.88699(15) 0.7387(2) 0.37725(10) 0.0357(4) Uani 1 1 d . . . . .
H6 H 0.841906 0.670885 0.359734 0.043 Uiso 1 1 calc R . . . .
C33B C 0.6360(4) -0.0344(5) 0.7866(2) 0.0260(11) Uiso 0.486(6) 1 d . . P A 2
H33A H 0.700675 -0.076470 0.778714 0.031 Uiso 0.486(6) 1 calc R . P A 2
H33B H 0.588078 -0.112740 0.789181 0.031 Uiso 0.486(6) 1 calc R . P A 2
C29 C 0.33596(17) 0.0740(2) 0.64120(11) 0.0445(5) Uani 1 1 d . . . . .
H29 H 0.274875 0.081075 0.617931 0.053 Uiso 1 1 calc R . . . .
C34B C 0.6426(7) 0.0488(11) 0.8509(5) 0.071(4) Uiso 0.486(6) 1 d . . P A 2
H34A H 0.678110 -0.010246 0.883178 0.085 Uiso 0.486(6) 1 calc R . P A 2
H34B H 0.681184 0.136556 0.845453 0.085 Uiso 0.486(6) 1 calc R . P A 2
C35B C 0.5468(4) 0.0868(6) 0.8736(2) 0.0410(11) Uiso 0.486(6) 1 d . . P A 2
H35A H 0.505768 0.000194 0.870550 0.049 Uiso 0.486(6) 1 calc R . P A 2
H35B H 0.517060 0.155882 0.843125 0.049 Uiso 0.486(6) 1 calc R . P A 2
C36B C 0.5353(5) 0.1487(6) 0.9399(3) 0.0598(16) Uiso 0.486(6) 1 d . . P A 2
H36A H 0.489928 0.083860 0.960715 0.072 Uiso 0.486(6) 1 calc R . P A 2
H36B H 0.599974 0.136641 0.962469 0.072 Uiso 0.486(6) 1 calc R . P A 2
C37B C 0.5028(4) 0.2938(5) 0.9555(2) 0.0421(12) Uiso 0.486(6) 1 d . . P A 2
H37A H 0.504151 0.353972 0.917838 0.063 Uiso 0.486(6) 1 calc GR . P A 2
H37B H 0.546781 0.333417 0.988981 0.063 Uiso 0.486(6) 1 calc GR . P A 2
H37C H 0.435874 0.290199 0.970070 0.063 Uiso 0.486(6) 1 calc GR . P A 2
C33A C 0.6584(4) -0.0177(5) 0.7942(2) 0.0298(12) Uiso 0.514(6) 1 d . . P A 1
H33C H 0.625667 -0.109935 0.800685 0.036 Uiso 0.514(6) 1 calc R . P A 1
H33D H 0.727001 -0.038073 0.784237 0.036 Uiso 0.514(6) 1 calc R . P A 1
C34A C 0.6595(5) 0.0591(6) 0.8519(3) 0.0286(13) Uiso 0.514(6) 1 d . . P A 1
H34C H 0.712290 0.130775 0.849996 0.034 Uiso 0.514(6) 1 calc R . P A 1
H34D H 0.680118 -0.008320 0.885843 0.034 Uiso 0.514(6) 1 calc R . P A 1
C35A C 0.5736(4) 0.1326(6) 0.8728(2) 0.0403(11) Uiso 0.514(6) 1 d . . P A 1
H35C H 0.520512 0.062555 0.877766 0.048 Uiso 0.514(6) 1 calc R . P A 1
H35D H 0.550867 0.200802 0.839647 0.048 Uiso 0.514(6) 1 calc R . P A 1
C36A C 0.5905(3) 0.2096(4) 0.9326(2) 0.0384(11) Uiso 0.514(6) 1 d . . P A 1
H36C H 0.575795 0.140715 0.966070 0.046 Uiso 0.514(6) 1 calc R . P A 1
H36D H 0.662138 0.226147 0.936683 0.046 Uiso 0.514(6) 1 calc R . P A 1
C37A C 0.5585(5) 0.3049(6) 0.9459(3) 0.0631(15) Uiso 0.514(6) 1 d . . P A 1
H37D H 0.528058 0.351458 0.908484 0.095 Uiso 0.514(6) 1 calc GR . P A 1
H37E H 0.608918 0.367125 0.965374 0.095 Uiso 0.514(6) 1 calc GR . P A 1
H37F H 0.508458 0.285480 0.976274 0.095 Uiso 0.514(6) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C32 1.384(3) . ?
N2 C25 1.392(2) . ?
N2 C33B 1.398(5) . ?
N2 C33A 1.539(5) . ?
C13 C14 1.432(3) . ?
C13 C12 1.361(3) . ?
C32 C27 1.414(3) . ?
C32 C31 1.401(3) . ?
C16 C15 1.437(2) . ?
C16 C17 1.352(3) . ?
C3AA C26 1.399(2) . ?
C3AA C22 1.386(3) . ?
C14 C21 1.412(2) . ?
C14 C9 1.432(2) . ?
N1 C5 1.339(3) . ?
N1 C1 1.330(3) . ?
C25 C26 1.409(3) . ?
C25 C24 1.387(3) . ?
C10 C9 1.434(2) . ?
C10 C11 1.363(3) . ?
C8 C9 1.407(3) . ?
C8 C7 1.487(3) . ?
C8 C20 1.414(2) . ?
C21 C22 1.497(2) . ?
C21 C15 1.404(2) . ?
C26 C27 1.444(3) . ?
C22 C23 1.407(3) . ?
C7 C6 1.325(3) . ?
C15 C20 1.441(2) . ?
C20 C19 1.431(3) . ?
C3 C4 1.395(3) . ?
C3 C2 1.381(3) . ?
C3 C6 1.474(3) . ?
C12 C11 1.419(3) . ?
C4 C5 1.390(3) . ?
C23 C24 1.390(3) . ?
C27 C28 1.396(3) . ?
C2 C1 1.386(3) . ?
C31 C30 1.379(3) . ?
C18 C19 1.363(3) . ?
C18 C17 1.423(3) . ?
C28 C29 1.381(3) . ?
C30 C29 1.400(3) . ?
C33B C34B 1.571(12) . ?
C34B C35B 1.463(11) . ?
C35B C36B 1.536(8) . ?
C36B C37B 1.481(7) . ?
C33A C34A 1.420(8) . ?
C34A C35A 1.452(8) . ?
C35A C36A 1.468(6) . ?
C36A C37A 1.044(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 N2 C25 108.54(15) . . ?
C32 N2 C33B 120.2(3) . . ?
C32 N2 C33A 132.8(2) . . ?
C25 N2 C33B 130.9(3) . . ?
C25 N2 C33A 118.7(3) . . ?
C12 C13 C14 121.43(18) . . ?
N2 C32 C27 109.25(16) . . ?
N2 C32 C31 129.59(18) . . ?
C31 C32 C27 121.2(2) . . ?
C17 C16 C15 121.59(17) . . ?
C22 C3AA C26 119.80(17) . . ?
C13 C14 C9 118.44(16) . . ?
C21 C14 C13 121.62(17) . . ?
C21 C14 C9 119.93(17) . . ?
C1 N1 C5 115.78(17) . . ?
N2 C25 C26 108.90(17) . . ?
C24 C25 N2 129.49(18) . . ?
C24 C25 C26 121.60(17) . . ?
C11 C10 C9 121.39(18) . . ?
C9 C8 C7 118.81(16) . . ?
C9 C8 C20 119.88(17) . . ?
C20 C8 C7 121.30(17) . . ?
C14 C21 C22 119.63(16) . . ?
C15 C21 C14 119.84(16) . . ?
C15 C21 C22 120.51(15) . . ?
C14 C9 C10 118.18(17) . . ?
C8 C9 C14 120.38(16) . . ?
C8 C9 C10 121.42(17) . . ?
C3AA C26 C25 119.45(18) . . ?
C3AA C26 C27 133.65(18) . . ?
C25 C26 C27 106.91(15) . . ?
C3AA C22 C21 120.44(17) . . ?
C3AA C22 C23 119.49(17) . . ?
C23 C22 C21 120.07(17) . . ?
C6 C7 C8 124.45(18) . . ?
C16 C15 C20 118.09(17) . . ?
C21 C15 C16 121.48(17) . . ?
C21 C15 C20 120.42(16) . . ?
C8 C20 C15 119.49(17) . . ?
C8 C20 C19 122.43(17) . . ?
C19 C20 C15 118.08(16) . . ?
C4 C3 C6 123.98(19) . . ?
C2 C3 C4 116.72(18) . . ?
C2 C3 C6 119.28(18) . . ?
C13 C12 C11 120.20(18) . . ?
C5 C4 C3 119.05(19) . . ?
C24 C23 C22 121.89(18) . . ?
C32 C27 C26 106.40(17) . . ?
C28 C27 C32 119.52(18) . . ?
C28 C27 C26 134.08(17) . . ?
C10 C11 C12 120.32(18) . . ?
N1 C5 C4 124.31(19) . . ?
C3 C2 C1 120.0(2) . . ?
C30 C31 C32 117.80(19) . . ?
C19 C18 C17 120.14(19) . . ?
C18 C19 C20 121.55(18) . . ?
C25 C24 C23 117.78(18) . . ?
C29 C28 C27 119.26(19) . . ?
C16 C17 C18 120.42(18) . . ?
N1 C1 C2 124.1(2) . . ?
C31 C30 C29 121.7(2) . . ?
C7 C6 C3 126.65(19) . . ?
N2 C33B C34B 111.0(5) . . ?
C28 C29 C30 120.6(2) . . ?
C35B C34B C33B 113.3(7) . . ?
C34B C35B C36B 121.9(6) . . ?
C37B C36B C35B 126.9(5) . . ?
C34A C33A N2 116.2(4) . . ?
C33A C34A C35A 122.1(5) . . ?
C34A C35A C36A 113.8(4) . . ?
C37A C36A C35A 127.4(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 2.000
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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-488-BP-DPA4PYT
_database_code_depnum_ccdc_archive 'CCDC 2078910'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2019-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '0.5(C38 H34 N2)'
_chemical_formula_sum            'C19 H17 N'
_chemical_formula_weight         259.35
_chemical_absolute_configuration unk
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           ' P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z

_symmetry_Int_Tables_number      29
_cell_length_a                   9.9341(2)
_cell_length_b                   17.0176(4)
_cell_length_c                   17.0876(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2888.74(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5996
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.9780
_cell_measurement_theta_min      5.7460
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62914
_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_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.1926
_exptl_crystal_description       needle
_exptl_crystal_F_000             1107.0094
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8173
_diffrn_reflns_theta_full        79.1687
_diffrn_reflns_theta_max         79.17
_diffrn_reflns_theta_min         5.16
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9924
_diffrn_measured_fraction_theta_max 0.6817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  81.00   0.50    1.65    --    0.00  37.00-180.00   50
  2  ω      7.00  88.00   0.50    1.65    --    0.00  37.00 150.00  162
  3  ω     18.00 122.00   0.50   19.80    --  107.20 -61.00  30.00  208
  4  ω    135.00 184.00   0.50   19.80    --  107.20  30.00 120.00   98
  5  ω     32.00  79.00   0.50   19.80    --  107.20 -15.00  60.00   94
  6  ω     96.00 122.00   0.50   19.80    --  107.20 -15.00  60.00   52
  7  ω     78.00 113.00   0.50   19.80    --  107.20 -30.00-180.00   70
  8  ω     23.00  74.00   0.50   19.80    --  107.20 -30.00-180.00  102
;
_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      -0.0872664000
_diffrn_orient_matrix_UB_12      0.0275801000
_diffrn_orient_matrix_UB_13      0.0177492000
_diffrn_orient_matrix_UB_21      -0.0036605000
_diffrn_orient_matrix_UB_22      -0.1290375000
_diffrn_orient_matrix_UB_23      0.0497644000
_diffrn_orient_matrix_UB_31      0.0237195000
_diffrn_orient_matrix_UB_32      0.0814863000
_diffrn_orient_matrix_UB_33      0.0730736000
_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         0.419
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              14
_reflns_limit_l_min              -21
_reflns_number_gt                4119
_reflns_number_total             4269
_reflns_odcompleteness_completeness 94.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_threshold_expression     I>=2u(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.1899
_refine_diff_density_min         -0.2848
_refine_diff_density_rms         0.0494
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_d_res_high            0.7849
_refine_ls_d_res_low             8.5793
_refine_ls_goodness_of_fit_ref   1.0532
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.0532
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1046P)²+0.7546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1434
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00V(H00a,H00b), C011(H01a,H01b), C012(H01c,H01d), C013(H01e,H01f)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00U(H00U), C00L(H00L), C00G(H00G), C00O(H00O), C00S(H00S),
 C00X(H00X), C00T(H00T), C00N(H00N), C00E(H00E), C00D(H00D), C00P(H00P),
 C007(H007), C00H(H00H), C00W(H00W), C00M(H00M), C00Y(H00Y), C00Q(H00Q),
 C010(H010), C00Z(H00Z), C00R(H00R), C009(H009), C00K(H00K)
2.c Idealised Me refined as rotating group:
 C014(H01g,H01h,H01i)
;
_atom_sites_solution_primary     dual
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
N001 N -0.01053(19) -0.23340(11) -0.39751(12) 0.0186(4) Uani 1.000000 .
N002 N -0.4889(2) -0.94950(12) -0.83731(15) 0.0277(5) Uani 1.000000 .
C003 C -0.1441(2) -0.51608(12) -0.64576(14) 0.0166(5) Uani 1.000000 .
C004 C -0.0371(2) -0.30587(12) -0.43746(14) 0.0172(4) Uani 1.000000 .
C005 C -0.0964(2) -0.59299(12) -0.52819(14) 0.0155(4) Uani 1.000000 .
C006 C -0.0562(2) -0.22219(13) -0.32097(15) 0.0176(5) Uani 1.000000 .
C007 C -0.0543(2) -0.60018(13) -0.44841(14) 0.0181(5) Uani 1.000000 .
C008 C -0.1312(2) -0.66377(12) -0.57035(14) 0.0157(4) Uani 1.000000 .
C009 C -0.2235(2) -0.73260(12) -0.68801(14) 0.0181(4) Uani 1.000000 .
C00A C -0.10735(19) -0.51955(12) -0.56678(14) 0.0159(4) Uani 1.000000 .
C00B C -0.1793(2) -0.65964(12) -0.64745(14) 0.0173(4) Uani 1.000000 .
C00C C -0.3948(2) -0.81561(13) -0.75522(14) 0.0180(4) Uani 1.000000 .
C00D C -0.0742(2) -0.74173(14) -0.45523(15) 0.0214(5) Uani 1.000000 .
C00E C -0.1179(2) -0.73754(13) -0.53030(15) 0.0196(5) Uani 1.000000 .
C00F C -0.1808(2) -0.58696(12) -0.68776(14) 0.0171(5) Uani 1.000000 .
C00G C -0.1680(2) -0.33229(13) -0.45091(15) 0.0200(5) Uani 1.000000 .
C00H C -0.1443(2) -0.44343(12) -0.68816(15) 0.0193(5) Uani 1.000000 .
C00I C -0.0817(2) -0.44527(12) -0.52235(14) 0.0171(4) Uani 1.000000 .
C00J C 0.0705(2) -0.34922(13) -0.46617(15) 0.0189(5) Uani 1.000000 .
C00K C -0.3485(2) -0.74509(13) -0.71294(15) 0.0203(5) Uani 1.000000 .
C00L C -0.1904(2) -0.40121(13) -0.49282(15) 0.0195(5) Uani 1.000000 .
C00M C -0.2084(2) -0.51025(14) -0.80746(15) 0.0223(5) Uani 1.000000 .
C00N C -0.0624(2) -0.14690(13) -0.28706(16) 0.0210(5) Uani 1.000000 .
C00O C -0.0888(2) -0.28697(13) -0.27317(15) 0.0195(5) Uani 1.000000 .
C00P C -0.0431(2) -0.67176(14) -0.41321(15) 0.0197(5) Uani 1.000000 .
C00Q C -0.3573(3) -0.93294(14) -0.83050(15) 0.0244(5) Uani 1.000000 .
C00R C -0.3065(2) -0.86817(13) -0.79120(15) 0.0208(5) Uani 1.000000 .
C00S C -0.1261(2) -0.27632(14) -0.19551(15) 0.0226(5) Uani 1.000000 .
C00T C -0.0999(2) -0.13714(14) -0.21006(17) 0.0243(5) Uani 1.000000 .
C00U C 0.0483(2) -0.41802(13) -0.50871(15) 0.0198(5) Uani 1.000000 .
C00V C 0.0109(2) -0.16581(13) -0.44895(15) 0.0215(5) Uani 1.000000 .
C00W C -0.1754(2) -0.44039(14) -0.76588(16) 0.0228(5) Uani 1.000000 .
C00X C -0.1326(2) -0.20126(16) -0.16265(16) 0.0260(5) Uani 1.000000 .
C00Y C -0.2120(2) -0.58062(14) -0.76905(15) 0.0219(5) Uani 1.000000 .
C00Z C -0.5320(2) -0.83180(13) -0.76219(17) 0.0237(5) Uani 1.000000 .
C010 C -0.5729(3) -0.89804(15) -0.80335(19) 0.0291(6) Uani 1.000000 .
C011 C -0.1197(3) -0.12799(15) -0.47685(17) 0.0262(5) Uani 1.000000 .
C012 C -0.2253(3) -0.01381(15) -0.55038(17) 0.0298(6) Uani 1.000000 .
C013 C -0.0973(3) -0.05945(14) -0.53259(18) 0.0291(6) Uani 1.000000 .
C014 C -0.2071(4) 0.04742(17) -0.6135(2) 0.0438(8) Uani 1.000000 .
H00J H 0.1581(2) -0.33228(13) -0.45699(15) 0.0227(5) Uiso 1.000000 R
H00U H 0.1213(2) -0.44604(13) -0.52820(15) 0.0238(6) Uiso 1.000000 R
H00L H -0.2781(2) -0.41833(13) -0.50140(15) 0.0234(5) Uiso 1.000000 R
H00G H -0.2407(2) -0.30370(13) -0.43179(15) 0.0240(6) Uiso 1.000000 R
H00O H -0.0853(2) -0.33747(13) -0.29387(15) 0.0234(6) Uiso 1.000000 R
H00S H -0.1470(2) -0.31984(14) -0.16494(15) 0.0271(6) Uiso 1.000000 R
H00X H -0.1580(2) -0.19417(16) -0.11074(16) 0.0312(6) Uiso 1.000000 R
H00T H -0.1035(2) -0.08673(14) -0.18915(17) 0.0292(6) Uiso 1.000000 R
H00N H -0.0408(2) -0.10309(13) -0.31708(16) 0.0251(6) Uiso 1.000000 R
H00E H -0.1399(2) -0.78367(13) -0.55654(15) 0.0235(6) Uiso 1.000000 R
H00D H -0.0645(2) -0.79040(14) -0.43113(15) 0.0257(6) Uiso 1.000000 R
H00P H -0.0149(2) -0.67493(14) -0.36141(15) 0.0236(6) Uiso 1.000000 R
H007 H -0.0342(2) -0.55508(13) -0.41999(14) 0.0217(5) Uiso 1.000000 R
H00H H -0.1227(2) -0.39717(12) -0.66204(15) 0.0231(6) Uiso 1.000000 R
H00W H -0.1751(2) -0.39236(14) -0.79184(16) 0.0274(6) Uiso 1.000000 R
H00M H -0.2274(2) -0.50799(14) -0.86070(15) 0.0268(6) Uiso 1.000000 R
H00Y H -0.2355(2) -0.62568(14) -0.79665(15) 0.0263(6) Uiso 1.000000 R
H00Q H -0.2962(3) -0.96719(14) -0.85367(15) 0.0293(6) Uiso 1.000000 R
H010 H -0.6649(3) -0.90734(15) -0.80766(19) 0.0349(7) Uiso 1.000000 R
H00Z H -0.5954(2) -0.79862(13) -0.73952(17) 0.0285(6) Uiso 1.000000 R
H00R H -0.2141(2) -0.85977(13) -0.78882(15) 0.0249(6) Uiso 1.000000 R
H009 H -0.1599(2) -0.77180(12) -0.69642(14) 0.0218(5) Uiso 1.000000 R
H00K H -0.4118(2) -0.70615(13) -0.70289(15) 0.0244(6) Uiso 1.000000 R
H00a H 0.0638(2) -0.12677(13) -0.42126(15) 0.0258(6) Uiso 1.000000 R
H00b H 0.0624(2) -0.18259(13) -0.49418(15) 0.0258(6) Uiso 1.000000 R
H01a H -0.1740(3) -0.16747(15) -0.50295(17) 0.0315(6) Uiso 1.000000 R
H01b H -0.1698(3) -0.10954(15) -0.43171(17) 0.0315(6) Uiso 1.000000 R
H01c H -0.2948(3) -0.05041(15) -0.56658(17) 0.0357(7) Uiso 1.000000 R
H01d H -0.2558(3) 0.01184(15) -0.50290(17) 0.0357(7) Uiso 1.000000 R
H01e H -0.0316(3) -0.02397(14) -0.50983(18) 0.0350(7) Uiso 1.000000 R
H01f H -0.0601(3) -0.07932(14) -0.58122(18) 0.0350(7) Uiso 1.000000 R
H01g H -0.139(2) 0.0841(10) -0.5978(8) 0.0657(12) Uiso 1.000000 GR
H01h H -0.180(3) 0.0223(2) -0.6613(5) 0.0657(12) Uiso 1.000000 GR
H01i H -0.2904(9) 0.0748(11) -0.6215(12) 0.0657(12) Uiso 1.000000 GR


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
N001 C004 1.434(3) . ?
N001 C006 1.397(3) . ?
N001 C00V 1.463(3) . ?
N002 C00Q 1.342(3) . ?
N002 C010 1.342(4) . ?
C003 C00A 1.399(3) . ?
C003 C00F 1.450(3) . ?
C003 C00H 1.433(3) . ?
C004 C00G 1.395(3) . ?
C004 C00J 1.388(3) . ?
C005 C007 1.431(3) . ?
C005 C008 1.446(3) . ?
C005 C00A 1.417(3) . ?
C006 C00N 1.408(3) . ?
C006 C00O 1.410(3) . ?
C007 C00P 1.363(3) . ?
C007 H007 0.9300 . ?
C008 C00B 1.403(3) . ?
C008 C00E 1.436(3) . ?
C009 C00B 1.488(3) . ?
C009 C00K 1.330(3) . ?
C009 H009 0.9300 . ?
C00A C00I 1.496(3) . ?
C00B C00F 1.416(3) . ?
C00C C00K 1.474(3) . ?
C00C C00R 1.396(3) . ?
C00C C00Z 1.396(3) . ?
C00D C00E 1.356(4) . ?
C00D C00P 1.424(3) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F C00Y 1.427(3) . ?
C00G C00L 1.392(3) . ?
C00G H00G 0.9300 . ?
C00H C00W 1.364(4) . ?
C00H H00H 0.9300 . ?
C00I C00L 1.408(3) . ?
C00I C00U 1.392(3) . ?
C00J C00U 1.396(3) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M C00W 1.423(3) . ?
C00M C00Y 1.366(3) . ?
C00M H00M 0.9300 . ?
C00N C00T 1.378(4) . ?
C00N H00N 0.9300 . ?
C00O C00S 1.390(4) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q C00R 1.386(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S C00X 1.397(4) . ?
C00S H00S 0.9300 . ?
C00T C00X 1.397(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C011 1.525(3) . ?
C00V H00a 0.9700 . ?
C00V H00b 0.9700 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C010 1.389(4) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 C013 1.522(3) . ?
C011 H01a 0.9700 . ?
C011 H01b 0.9700 . ?
C012 C013 1.521(4) . ?
C012 C014 1.511(4) . ?
C012 H01c 0.9700 . ?
C012 H01d 0.9700 . ?
C013 H01e 0.9700 . ?
C013 H01f 0.9700 . ?
C014 H01g 0.9600 . ?
C014 H01h 0.9600 . ?
C014 H01i 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
C006 N001 C004 120.21(18) . . ?
C00V N001 C004 114.6(2) . . ?
C00V N001 C006 120.14(18) . . ?
C010 N002 C00Q 115.5(2) . . ?
C00F C003 C00A 120.5(2) . . ?
C00H C003 C00A 121.6(2) . . ?
C00H C003 C00F 117.8(2) . . ?
C00G C004 N001 121.81(19) . . ?
C00J C004 N001 118.92(19) . . ?
C00J C004 C00G 119.2(2) . . ?
C008 C005 C007 118.25(19) . . ?
C00A C005 C007 122.8(2) . . ?
C00A C005 C008 119.0(2) . . ?
C00N C006 N001 121.6(2) . . ?
C00O C006 N001 120.7(2) . . ?
C00O C006 C00N 117.6(2) . . ?
C00P C007 C005 121.4(2) . . ?
H007 C007 C005 119.31(12) . . ?
H007 C007 C00P 119.31(14) . . ?
C00B C008 C005 120.5(2) . . ?
C00E C008 C005 118.0(2) . . ?
C00E C008 C00B 121.51(19) . . ?
C00K C009 C00B 123.9(2) . . ?
H009 C009 C00B 118.04(11) . . ?
H009 C009 C00K 118.04(13) . . ?
C005 C00A C003 120.4(2) . . ?
C00I C00A C003 119.88(19) . . ?
C00I C00A C005 119.7(2) . . ?
C009 C00B C008 119.7(2) . . ?
C00F C00B C008 120.28(19) . . ?
C00F C00B C009 119.9(2) . . ?
C00R C00C C00K 122.77(19) . . ?
C00Z C00C C00K 120.5(2) . . ?
C00Z C00C C00R 116.7(2) . . ?
C00P C00D C00E 120.2(2) . . ?
H00D C00D C00E 119.92(14) . . ?
H00D C00D C00P 119.92(14) . . ?
C00D C00E C008 121.8(2) . . ?
H00E C00E C008 119.12(13) . . ?
H00E C00E C00D 119.12(14) . . ?
C00B C00F C003 118.9(2) . . ?
C00Y C00F C003 118.26(19) . . ?
C00Y C00F C00B 122.8(2) . . ?
C00L C00G C004 120.4(2) . . ?
H00G C00G C004 119.82(13) . . ?
H00G C00G C00L 119.82(12) . . ?
C00W C00H C003 121.7(2) . . ?
H00H C00H C003 119.16(13) . . ?
H00H C00H C00W 119.16(14) . . ?
C00L C00I C00A 120.09(19) . . ?
C00U C00I C00A 121.62(19) . . ?
C00U C00I C00L 118.3(2) . . ?
C00U C00J C004 120.6(2) . . ?
H00J C00J C004 119.72(13) . . ?
H00J C00J C00U 119.72(13) . . ?
C00C C00K C009 125.3(2) . . ?
H00K C00K C009 117.33(13) . . ?
H00K C00K C00C 117.33(12) . . ?
C00I C00L C00G 120.7(2) . . ?
H00L C00L C00G 119.65(12) . . ?
H00L C00L C00I 119.65(13) . . ?
C00Y C00M C00W 119.9(2) . . ?
H00M C00M C00W 120.05(14) . . ?
H00M C00M C00Y 120.05(15) . . ?
C00T C00N C006 121.0(2) . . ?
H00N C00N C006 119.50(14) . . ?
H00N C00N C00T 119.50(14) . . ?
C00S C00O C006 120.8(2) . . ?
H00O C00O C006 119.58(14) . . ?
H00O C00O C00S 119.58(14) . . ?
C00D C00P C007 120.5(2) . . ?
H00P C00P C007 119.77(14) . . ?
H00P C00P C00D 119.77(14) . . ?
C00R C00Q N002 124.3(2) . . ?
H00Q C00Q N002 117.84(14) . . ?
H00Q C00Q C00R 117.84(14) . . ?
C00Q C00R C00C 119.6(2) . . ?
H00R C00R C00C 120.19(13) . . ?
H00R C00R C00Q 120.19(14) . . ?
C00X C00S C00O 121.0(2) . . ?
H00S C00S C00O 119.48(14) . . ?
H00S C00S C00X 119.48(15) . . ?
C00X C00T C00N 121.5(2) . . ?
H00T C00T C00N 119.25(14) . . ?
H00T C00T C00X 119.25(15) . . ?
C00J C00U C00I 120.9(2) . . ?
H00U C00U C00I 119.56(13) . . ?
H00U C00U C00J 119.56(13) . . ?
C011 C00V N001 113.32(19) . . ?
H00a C00V N001 108.91(12) . . ?
H00a C00V C011 108.91(13) . . ?
H00b C00V N001 108.91(13) . . ?
H00b C00V C011 108.91(15) . . ?
H00b C00V H00a 107.7 . . ?
C00M C00W C00H 120.4(2) . . ?
H00W C00W C00H 119.79(14) . . ?
H00W C00W C00M 119.79(14) . . ?
C00T C00X C00S 118.0(2) . . ?
H00X C00X C00S 120.98(15) . . ?
H00X C00X C00T 120.98(15) . . ?
C00M C00Y C00F 121.9(2) . . ?
H00Y C00Y C00F 119.06(13) . . ?
H00Y C00Y C00M 119.06(15) . . ?
C010 C00Z C00C 119.3(2) . . ?
H00Z C00Z C00C 120.36(14) . . ?
H00Z C00Z C010 120.36(15) . . ?
C00Z C010 N002 124.5(2) . . ?
H010 C010 N002 117.74(14) . . ?
H010 C010 C00Z 117.74(15) . . ?
C013 C011 C00V 113.2(2) . . ?
H01a C011 C00V 108.93(13) . . ?
H01a C011 C013 108.93(15) . . ?
H01b C011 C00V 108.93(15) . . ?
H01b C011 C013 108.93(15) . . ?
H01b C011 H01a 107.7 . . ?
C014 C012 C013 113.3(2) . . ?
H01c C012 C013 108.92(14) . . ?
H01c C012 C014 108.92(18) . . ?
H01d C012 C013 108.92(16) . . ?
H01d C012 C014 108.92(18) . . ?
H01d C012 H01c 107.7 . . ?
C012 C013 C011 113.2(2) . . ?
H01e C013 C011 108.94(14) . . ?
H01e C013 C012 108.94(14) . . ?
H01f C013 C011 108.94(15) . . ?
H01f C013 C012 108.94(16) . . ?
H01f C013 H01e 107.8 . . ?
H01g C014 C012 109.5 . . ?
H01h C014 C012 109.5 . . ?
H01h C014 H01g 109.5 . . ?
H01i C014 C012 109.5 . . ?
H01i C014 H01g 109.5 . . ?
H01i C014 H01h 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 2.215
_oxdiff_exptl_absorpt_empirical_full_min 0.611
