# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_379-np3py
_database_code_depnum_ccdc_archive 'CCDC 1977544'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-18
_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         'C35 H25 N'
_chemical_formula_sum            'C35 H25 N'
_chemical_formula_weight         459.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.6570(2)
_cell_length_b                   10.3364(3)
_cell_length_c                   15.7530(6)
_cell_angle_alpha                90.747(3)
_cell_angle_beta                 91.108(3)
_cell_angle_gamma                106.582(3)
_cell_volume                     1194.49(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5396
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.6300
_cell_measurement_theta_min      3.7290
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93490
_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            'pale yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.722
_diffrn_reflns_theta_min         3.206
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.884
_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  87.00   0.50   35.00    --    0.00  57.00 -60.00  164
  2  ω    -21.00  17.00   0.50   35.00    --    0.00 -19.00-120.00   76
  3  ω    -15.00  83.00   0.50   35.00    --    0.00  37.00  60.00  196
  4  ω     13.00  69.00   0.50   35.00    --    0.00  37.00 150.00  112
  5  ω    -11.00  84.00   0.50   35.00    --    0.00  37.00-150.00  190
  6  ω    -88.00 -50.00   0.50   35.00    --    0.00 -77.00 120.00   76
;
_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      0.0127020000
_diffrn_orient_matrix_UB_12      0.0124721000
_diffrn_orient_matrix_UB_13      0.0443983000
_diffrn_orient_matrix_UB_21      -0.0141914000
_diffrn_orient_matrix_UB_22      -0.0699765000
_diffrn_orient_matrix_UB_23      0.0065385000
_diffrn_orient_matrix_UB_31      0.0947877000
_diffrn_orient_matrix_UB_32      0.0087214000
_diffrn_orient_matrix_UB_33      -0.0038654000
_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                4561
_reflns_number_total             6007
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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         1.208
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.012
_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)+(0.0956P)²+2.3169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C007(H007), C00C(H00C), C00D(H00D), C00E(H00E),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010)
;
_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
C001 C 0.1399(3) 0.9500(2) 0.79817(14) 0.0205(5) Uani 1 1 d . . . . .
N002 N -0.2588(5) -0.2573(3) 0.56996(16) 0.0456(7) Uani 1 1 d . . . . .
C003 C -0.2225(3) -0.0203(2) 0.54295(15) 0.0212(5) Uani 1 1 d . . . . .
C004 C -0.1622(3) 0.1221(2) 0.57413(14) 0.0212(5) Uani 1 1 d . . . . .
C005 C -0.1009(4) 0.7297(3) 0.79620(15) 0.0243(5) Uani 1 1 d . . . . .
H005 H -0.142321 0.638036 0.782631 0.029 Uiso 1 1 calc R . . . .
C006 C 0.3821(4) 0.8329(3) 0.72418(16) 0.0246(5) Uani 1 1 d . . . . .
H006 H 0.465623 0.793395 0.700904 0.030 Uiso 1 1 calc R . . . .
C007 C 0.3648(4) 0.4533(3) 0.89906(15) 0.0248(5) Uani 1 1 d . . . . .
H007 H 0.348360 0.442939 0.957184 0.030 Uiso 1 1 calc R . . . .
C008 C 0.6000(4) 0.3288(2) 0.90876(15) 0.0243(5) Uani 1 1 d . . . . .
C009 C 0.4920(4) 0.4013(2) 0.85916(15) 0.0248(5) Uani 1 1 d . . . . .
C00A C 0.2817(4) 0.5339(2) 0.76489(16) 0.0269(5) Uani 1 1 d . . . . .
C00B C -0.0372(4) 0.3959(3) 0.63502(16) 0.0262(5) Uani 1 1 d . . . . .
C00C C 0.2623(4) 0.5204(3) 0.85277(16) 0.0262(5) Uani 1 1 d . . . . .
H00C H 0.180211 0.556540 0.880374 0.031 Uiso 1 1 calc R . . . .
C00D C 0.8046(4) 0.1945(3) 1.00437(17) 0.0301(6) Uani 1 1 d . . . . .
H00D H 0.872590 0.149686 1.035783 0.036 Uiso 1 1 calc R . . . .
C00E C 0.6211(4) 0.1731(3) 1.01984(16) 0.0296(6) Uani 1 1 d . . . . .
H00E H 0.565847 0.114028 1.061896 0.035 Uiso 1 1 calc R . . . .
C00F C 0.0845(4) 0.8092(3) 0.77557(15) 0.0276(6) Uani 1 1 d . . . . .
C00G C -0.3267(4) -0.2877(3) 0.49213(17) 0.0301(6) Uani 1 1 d . . . . .
H00G H -0.362413 -0.377751 0.474399 0.036 Uiso 1 1 calc R . . . .
C00H C 0.5192(4) 0.2399(3) 0.97256(16) 0.0280(5) Uani 1 1 d . . . . .
H00H H 0.396248 0.225305 0.983453 0.034 Uiso 1 1 calc R . . . .
C00I C 0.3163(4) 1.0314(3) 0.78121(17) 0.0328(6) Uani 1 1 d . . . . .
H00I H 0.350583 1.123217 0.794741 0.039 Uiso 1 1 calc R . . . .
C00J C 0.5178(4) 0.4211(3) 0.77145(16) 0.0311(6) Uani 1 1 d . . . . .
H00J H 0.605400 0.390188 0.744286 0.037 Uiso 1 1 calc R . . . .
C00K C 0.4420(4) 0.9709(3) 0.74289(17) 0.0324(6) Uani 1 1 d . . . . .
H00K H 0.559770 1.021877 0.730811 0.039 Uiso 1 1 calc R . . . .
C00L C 0.1661(4) 0.6028(3) 0.71712(16) 0.0269(5) Uani 1 1 d . . . . .
C00M C 0.2114(4) 0.7515(3) 0.73725(16) 0.0260(5) Uani 1 1 d . . . . .
C00N C -0.2106(4) 0.7932(3) 0.83554(17) 0.0323(6) Uani 1 1 d . . . . .
H00N H -0.328251 0.742293 0.847852 0.039 Uiso 1 1 calc R . . . .
C00O C 0.0119(4) 1.0041(3) 0.83972(17) 0.0333(6) Uani 1 1 d . . . . .
H00O H 0.047128 1.095443 0.854601 0.040 Uiso 1 1 calc R . . . .
C00P C -0.0725(4) 0.1571(3) 0.65231(17) 0.0348(7) Uani 1 1 d . . . . .
H00P H -0.052347 0.089072 0.685784 0.042 Uiso 1 1 calc R . . . .
C00Q C 0.0301(4) 0.5409(3) 0.66124(16) 0.0301(6) Uani 1 1 d . . . . .
H00Q H -0.029912 0.597229 0.635545 0.036 Uiso 1 1 calc R . . . .
C00R C 0.4130(4) 0.4864(3) 0.72540(16) 0.0321(6) Uani 1 1 d . . . . .
H00R H 0.430678 0.498512 0.667473 0.039 Uiso 1 1 calc R . . . .
C00S C 0.7848(4) 0.3496(3) 0.89448(19) 0.0345(6) Uani 1 1 d . . . . .
H00S H 0.841231 0.408695 0.852676 0.041 Uiso 1 1 calc R . . . .
C00T C 0.8858(4) 0.2826(3) 0.9422(2) 0.0365(6) Uani 1 1 d . . . . .
H00T H 1.009133 0.297521 0.931979 0.044 Uiso 1 1 calc R . . . .
C00U C -0.0120(5) 0.2890(3) 0.68225(17) 0.0362(7) Uani 1 1 d . . . . .
H00U H 0.046811 0.306946 0.735122 0.043 Uiso 1 1 calc R . . . .
C00V C -0.2947(5) -0.0566(3) 0.46216(19) 0.0419(8) Uani 1 1 d . . . . .
H00V H -0.308515 0.009286 0.425105 0.050 Uiso 1 1 calc R . . . .
C00W C -0.2093(5) -0.1266(3) 0.59355(19) 0.0445(8) Uani 1 1 d . . . . .
H00W H -0.162050 -0.105088 0.648441 0.053 Uiso 1 1 calc R . . . .
C00X C -0.1584(4) 0.9294(3) 0.85863(18) 0.0356(6) Uani 1 1 d . . . . .
H00X H -0.238110 0.968015 0.886228 0.043 Uiso 1 1 calc R . . . .
C00Y C -0.1946(5) 0.2275(3) 0.5286(2) 0.0472(9) Uani 1 1 d . . . . .
H00Y H -0.257963 0.208890 0.476842 0.057 Uiso 1 1 calc R . . . .
C00Z C -0.3467(5) -0.1915(3) 0.4362(2) 0.0484(9) Uani 1 1 d . . . . .
H00Z H -0.394366 -0.216388 0.381744 0.058 Uiso 1 1 calc R . . . .
C010 C -0.1343(6) 0.3603(3) 0.5587(2) 0.0492(9) Uani 1 1 d . . . . .
H010 H -0.159980 0.427728 0.526517 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C00F 1.433(3) . ?
C001 C00I 1.406(4) . ?
C001 C00O 1.425(4) . ?
N002 C00G 1.320(4) . ?
N002 C00W 1.340(4) . ?
C003 C004 1.485(3) . ?
C003 C00V 1.381(4) . ?
C003 C00W 1.391(4) . ?
C004 C00P 1.391(3) . ?
C004 C00Y 1.390(4) . ?
C005 H005 0.9300 . ?
C005 C00F 1.468(4) . ?
C005 C00N 1.358(4) . ?
C006 H006 0.9300 . ?
C006 C00K 1.394(4) . ?
C006 C00M 1.359(4) . ?
C007 H007 0.9300 . ?
C007 C009 1.395(4) . ?
C007 C00C 1.389(3) . ?
C008 C009 1.483(3) . ?
C008 C00H 1.400(4) . ?
C008 C00S 1.392(4) . ?
C009 C00J 1.409(3) . ?
C00A C00C 1.400(4) . ?
C00A C00L 1.485(3) . ?
C00A C00R 1.392(4) . ?
C00B C00Q 1.490(4) . ?
C00B C00U 1.396(4) . ?
C00B C010 1.390(4) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00D C00E 1.386(4) . ?
C00D C00T 1.378(4) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.392(4) . ?
C00F C00M 1.416(4) . ?
C00G H00G 0.9300 . ?
C00G C00Z 1.375(4) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00K 1.427(4) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.387(4) . ?
C00K H00K 0.9300 . ?
C00L C00M 1.504(4) . ?
C00L C00Q 1.356(4) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.391(4) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.353(4) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.382(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.392(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.390(4) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.390(4) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00I C001 C00F 120.9(2) . . ?
C00I C001 C00O 121.1(2) . . ?
C00O C001 C00F 118.0(2) . . ?
C00G N002 C00W 117.1(3) . . ?
C00V C003 C004 122.7(2) . . ?
C00V C003 C00W 115.4(2) . . ?
C00W C003 C004 121.9(2) . . ?
C00P C004 C003 121.4(2) . . ?
C00Y C004 C003 122.7(2) . . ?
C00Y C004 C00P 115.9(2) . . ?
C00F C005 H005 120.8 . . ?
C00N C005 H005 120.8 . . ?
C00N C005 C00F 118.5(2) . . ?
C00K C006 H006 117.4 . . ?
C00M C006 H006 117.4 . . ?
C00M C006 C00K 125.2(3) . . ?
C009 C007 H007 119.7 . . ?
C00C C007 H007 119.7 . . ?
C00C C007 C009 120.6(2) . . ?
C00H C008 C009 120.7(2) . . ?
C00S C008 C009 121.0(2) . . ?
C00S C008 C00H 118.3(2) . . ?
C007 C009 C008 120.4(2) . . ?
C007 C009 C00J 118.7(2) . . ?
C00J C009 C008 120.9(2) . . ?
C00C C00A C00L 119.0(2) . . ?
C00R C00A C00C 118.9(2) . . ?
C00R C00A C00L 122.0(2) . . ?
C00U C00B C00Q 124.8(2) . . ?
C010 C00B C00Q 119.4(2) . . ?
C010 C00B C00U 115.8(3) . . ?
C007 C00C C00A 120.5(3) . . ?
C007 C00C H00C 119.7 . . ?
C00A C00C H00C 119.7 . . ?
C00E C00D H00D 120.2 . . ?
C00T C00D H00D 120.2 . . ?
C00T C00D C00E 119.7(3) . . ?
C00D C00E H00E 119.9 . . ?
C00D C00E C00H 120.1(3) . . ?
C00H C00E H00E 119.9 . . ?
C001 C00F C005 118.0(2) . . ?
C00M C00F C001 119.2(2) . . ?
C00M C00F C005 122.8(2) . . ?
N002 C00G H00G 118.7 . . ?
N002 C00G C00Z 122.7(3) . . ?
C00Z C00G H00G 118.7 . . ?
C008 C00H H00H 119.6 . . ?
C00E C00H C008 120.7(3) . . ?
C00E C00H H00H 119.6 . . ?
C001 C00I H00I 120.5 . . ?
C001 C00I C00K 118.9(2) . . ?
C00K C00I H00I 120.5 . . ?
C009 C00J H00J 119.9 . . ?
C00R C00J C009 120.3(3) . . ?
C00R C00J H00J 119.9 . . ?
C006 C00K C00I 117.7(3) . . ?
C006 C00K H00K 121.2 . . ?
C00I C00K H00K 121.2 . . ?
C00A C00L C00M 113.5(2) . . ?
C00Q C00L C00A 124.8(2) . . ?
C00Q C00L C00M 121.7(2) . . ?
C006 C00M C00F 118.1(2) . . ?
C006 C00M C00L 119.9(2) . . ?
C00F C00M C00L 121.9(2) . . ?
C005 C00N H00N 117.9 . . ?
C005 C00N C00X 124.3(3) . . ?
C00X C00N H00N 117.9 . . ?
C001 C00O H00O 118.3 . . ?
C00X C00O C001 123.3(3) . . ?
C00X C00O H00O 118.3 . . ?
C004 C00P H00P 118.7 . . ?
C00U C00P C004 122.6(2) . . ?
C00U C00P H00P 118.7 . . ?
C00B C00Q H00Q 115.3 . . ?
C00L C00Q C00B 129.4(2) . . ?
C00L C00Q H00Q 115.3 . . ?
C00A C00R H00R 119.6 . . ?
C00J C00R C00A 120.8(2) . . ?
C00J C00R H00R 119.6 . . ?
C008 C00S H00S 119.7 . . ?
C00T C00S C008 120.6(3) . . ?
C00T C00S H00S 119.7 . . ?
C00D C00T C00S 120.6(3) . . ?
C00D C00T H00T 119.7 . . ?
C00S C00T H00T 119.7 . . ?
C00B C00U H00U 119.2 . . ?
C00P C00U C00B 121.6(2) . . ?
C00P C00U H00U 119.2 . . ?
C003 C00V H00V 120.0 . . ?
C003 C00V C00Z 120.0(3) . . ?
C00Z C00V H00V 120.0 . . ?
N002 C00W C003 125.6(3) . . ?
N002 C00W H00W 117.2 . . ?
C003 C00W H00W 117.2 . . ?
C00N C00X H00X 121.0 . . ?
C00O C00X C00N 118.0(3) . . ?
C00O C00X H00X 121.0 . . ?
C004 C00Y H00Y 119.2 . . ?
C004 C00Y C010 121.5(3) . . ?
C010 C00Y H00Y 119.2 . . ?
C00G C00Z C00V 119.2(3) . . ?
C00G C00Z H00Z 120.4 . . ?
C00V C00Z H00Z 120.4 . . ?
C00B C010 H010 118.8 . . ?
C00Y C010 C00B 122.4(3) . . ?
C00Y C010 H010 118.8 . . ?

_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 1.060
_oxdiff_exptl_absorpt_empirical_full_min 0.948
####################################################################### 
# 
# 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_450_np4py
_database_code_depnum_ccdc_archive 'CCDC 1977545'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad
India
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-09-14
_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         '2(C35 H25 N)'
_chemical_formula_sum            'C60.50 H55 N5.50 O5.50'
_chemical_formula_weight         947.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3645(2)
_cell_length_b                   9.8616(2)
_cell_length_c                   29.8334(6)
_cell_angle_alpha                91.421(2)
_cell_angle_beta                 95.716(2)
_cell_angle_gamma                114.431(2)
_cell_volume                     2489.29(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.3810
_cell_measurement_theta_min      4.9290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78058
_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            white
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1001
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28630
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.988
_diffrn_reflns_theta_min         4.480
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  88.00   0.50    1.38    --    0.00  37.00  90.00  212
  2  ω    -20.00  13.00   0.50    1.38    --    0.00  77.00-150.00   66
  3  ω     44.00  85.00   0.50    1.38    --    0.00  77.00-150.00   82
  4  ω     58.00  89.00   0.50    1.38    --    0.00  37.00-150.00   62
  5  ω    -88.00  12.00   0.50    1.38    --    0.00 -37.00 120.00  200
  6  ω    -32.00   1.00   0.50    1.38    --    0.00 -57.00-150.00   66
  7  ω      2.00  27.00   0.50    1.38    --    0.00  57.00  30.00   50
  8  ω    -73.00 -46.00   0.50    1.38    --    0.00 -57.00-150.00   54
  9  ω     66.00 123.00   0.50    5.54    --  107.20 -30.00  30.00  114
 10  ω     19.00 112.00   0.50    5.54    --  107.20 -61.00  30.00  186
 11  ω     27.00  59.00   0.50    5.54    --  107.20 -30.00  30.00   64
 12  ω     83.00 110.00   0.50    5.54    --  107.20 -82.00 -60.00   54
 13  ω     89.00 128.00   0.50    5.54    --  107.20  30.00 -60.00   78
 14  ω    142.00 195.00   0.50    5.54    --  107.20  30.00 -60.00  106
 15  ω     21.00  75.00   0.50    5.54    --  107.20 -82.00 -30.00  108
 16  ω     80.00 197.00   0.50    5.54    --  107.20  15.00-120.00  234
 17  ω     25.00 140.00   0.50    5.54    --  107.20 -82.00  30.00  230
 18  ω     18.00 126.00   0.50    5.54    --  107.20 -30.00 120.00  216
 19  ω    158.00 197.00   0.50    5.54    --  107.20  15.00 150.00   78
 20  ω     91.00 140.00   0.50    5.54    --  107.20  15.00 150.00   98
 21  ω     24.00  53.00   0.50    5.54    --  107.20 -61.00-120.00   58
 22  ω     71.00  97.00   0.50    5.54    --  107.20 -61.00-120.00   52
 23  ω     45.00 136.00   0.50    5.54    --  107.20 -82.00-180.00  182
 24  ω     21.00  56.00   0.50    5.54    --  107.20 -82.00 -60.00   70
 25  ω     78.00 139.00   0.50    5.54    --  107.20 -82.00-120.00  122
 26  ω     87.00 134.00   0.50    5.54    --  107.20 -82.00  90.00   94
 27  ω     32.00  62.00   0.50    5.54    --  107.20 -82.00-120.00   60
 28  ω     95.00 137.00   0.50    5.54    --  107.20 -82.00 -30.00   84
 29  ω     76.00 125.00   0.50    5.54    --  107.20 -82.00 120.00   98
 30  ω     29.00  88.00   0.50    5.54    --  107.20 -45.00 -60.00  118
;
_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      0.0781109000
_diffrn_orient_matrix_UB_12      0.0103619000
_diffrn_orient_matrix_UB_13      0.0486738000
_diffrn_orient_matrix_UB_21      0.0386374000
_diffrn_orient_matrix_UB_22      -0.1327106000
_diffrn_orient_matrix_UB_23      -0.0123285000
_diffrn_orient_matrix_UB_31      0.1598037000
_diffrn_orient_matrix_UB_32      0.1089840000
_diffrn_orient_matrix_UB_33      -0.0136570000
_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                9379
_reflns_number_total             10468
_reflns_odcompleteness_completeness 99.41
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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         0.334
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.049
_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)+(0.0674P)²+2.7906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00B(H00B), C00D(H00D), C00F(H00F), C00G(H00G), C00L(H00L),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C014(H014), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020)
;
_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
N001 N -0.7967(3) 0.2476(3) 0.31600(8) 0.0443(5) Uani 1 1 d . . . . .
C002 C 0.3158(2) 0.8277(2) 0.35022(7) 0.0250(4) Uani 1 1 d . . . . .
C003 C 0.5931(3) 1.0234(2) 0.37849(7) 0.0268(4) Uani 1 1 d . . . . .
C004 C 0.3013(2) 0.7227(2) 0.38650(7) 0.0243(4) Uani 1 1 d . . . . .
C005 C 0.7514(3) 1.1062(2) 0.36985(8) 0.0289(4) Uani 1 1 d . . . . .
C006 C 0.1099(2) 1.0110(2) 0.16087(7) 0.0267(4) Uani 1 1 d . . . . .
C007 C -0.2788(2) 0.6276(2) 0.04937(7) 0.0260(4) Uani 1 1 d . . . . .
H007 H -0.370193 0.600652 0.029265 0.031 Uiso 1 1 calc R . . . .
C008 C -0.1844(2) 0.5492(2) 0.04625(7) 0.0249(4) Uani 1 1 d . . . . .
C009 C 0.0231(3) 0.7253(2) 0.32098(7) 0.0274(4) Uani 1 1 d . . . . .
C00A C -0.3352(2) 0.8208(2) 0.17443(7) 0.0264(4) Uani 1 1 d . . . . .
C00B C 0.1906(2) 0.8281(2) 0.32359(7) 0.0280(4) Uani 1 1 d . . . . .
H00B H 0.213949 0.904550 0.304117 0.034 Uiso 1 1 calc R . . . .
C00C C -0.6568(3) 0.6347(2) 0.17989(7) 0.0268(4) Uani 1 1 d . . . . .
C00D C -0.1677(2) 0.9219(2) 0.17424(7) 0.0280(4) Uani 1 1 d . . . . .
H00D H -0.130124 1.007699 0.193669 0.034 Uiso 1 1 calc R . . . .
C00E C -0.1024(2) 0.7865(2) 0.11289(7) 0.0247(4) Uani 1 1 d . . . . .
C00F C -0.2386(2) 0.7444(2) 0.08177(7) 0.0261(4) Uani 1 1 d . . . . .
H00F H -0.302565 0.795392 0.082918 0.031 Uiso 1 1 calc R . . . .
C00G C -0.4457(3) 0.8806(2) 0.17897(7) 0.0287(4) Uani 1 1 d . . . . .
H00G H -0.412641 0.983646 0.180068 0.034 Uiso 1 1 calc R . . . .
C00H C 0.2515(2) 0.4045(2) 0.48693(7) 0.0291(4) Uani 1 1 d . . . . .
C00I C -0.0612(2) 0.9064(2) 0.14956(7) 0.0257(4) Uani 1 1 d . . . . .
C00J C -0.3039(2) 0.5349(2) 0.31518(7) 0.0270(4) Uani 1 1 d . . . . .
C00K C -0.2329(2) 0.4189(2) 0.01303(7) 0.0273(4) Uani 1 1 d . . . . .
C00L C 0.1902(2) 0.6950(2) 0.41684(7) 0.0269(4) Uani 1 1 d . . . . .
H00L H 0.124880 0.745064 0.415229 0.032 Uiso 1 1 calc R . . . .
C00M C 0.2728(2) 0.5172(2) 0.45319(7) 0.0272(4) Uani 1 1 d . . . . .
C00N C 0.2031(3) 1.0872(2) 0.12663(8) 0.0279(4) Uani 1 1 d . . . . .
C00O C -0.0046(2) 0.7129(2) 0.10842(7) 0.0272(4) Uani 1 1 d . . . . .
H00O H 0.089809 0.743215 0.127418 0.033 Uiso 1 1 calc R . . . .
C00P C -0.1884(3) 0.4799(2) 0.32370(7) 0.0289(4) Uani 1 1 d . . . . .
H00P H -0.219912 0.378751 0.327572 0.035 Uiso 1 1 calc R . . . .
C00Q C -0.0460(2) 0.5959(2) 0.07621(7) 0.0279(4) Uani 1 1 d . . . . .
H00Q H 0.019859 0.547047 0.074449 0.034 Uiso 1 1 calc R . . . .
C00R C 0.4796(2) 0.9309(2) 0.34236(7) 0.0264(4) Uani 1 1 d . . . . .
C00S C 0.2196(3) 0.4268(3) 0.53035(8) 0.0322(5) Uani 1 1 d . . . . .
H00S H 0.216105 0.516538 0.538987 0.039 Uiso 1 1 calc R . . . .
C00T C 0.1786(3) 1.0314(3) 0.20484(8) 0.0316(5) Uani 1 1 d . . . . .
H00T H 0.116347 0.985561 0.227225 0.038 Uiso 1 1 calc R . . . .
C00U C -0.6029(3) 0.7899(2) 0.18184(7) 0.0284(4) Uani 1 1 d . . . . .
H00U H -0.673376 0.832697 0.185111 0.034 Uiso 1 1 calc R . . . .
C00V C 0.4019(2) 0.6504(2) 0.39110(7) 0.0280(4) Uani 1 1 d . . . . .
H00V H 0.480168 0.670791 0.372105 0.034 Uiso 1 1 calc R . . . .
C00W C -0.3900(3) 0.6655(2) 0.17286(7) 0.0298(5) Uani 1 1 d . . . . .
H00W H -0.319250 0.622674 0.170111 0.036 Uiso 1 1 calc R . . . .
C00X C 0.3691(3) 1.1746(2) 0.13866(8) 0.0307(5) Uani 1 1 d . . . . .
C00Y C 0.1377(3) 1.0861(2) 0.08150(8) 0.0299(4) Uani 1 1 d . . . . .
H00Y H 0.029534 1.033296 0.073257 0.036 Uiso 1 1 calc R . . . .
C00Z C 0.1757(2) 0.5937(2) 0.44940(7) 0.0278(4) Uani 1 1 d . . . . .
H00Z H 0.100072 0.576198 0.469120 0.033 Uiso 1 1 calc R . . . .
C010 C -0.4729(3) 0.4368(2) 0.31478(7) 0.0289(4) Uani 1 1 d . . . . .
C011 C 0.5247(3) 0.9319(2) 0.29991(8) 0.0313(5) Uani 1 1 d . . . . .
H011 H 0.450360 0.874038 0.276187 0.038 Uiso 1 1 calc R . . . .
C012 C -0.0928(3) 0.7792(2) 0.31065(8) 0.0318(5) Uani 1 1 d . . . . .
H012 H -0.061665 0.879564 0.305536 0.038 Uiso 1 1 calc R . . . .
C013 C -0.3076(3) 0.4157(3) -0.03001(7) 0.0300(4) Uani 1 1 d . . . . .
H013 H -0.322670 0.499008 -0.038935 0.036 Uiso 1 1 calc R . . . .
C014 C 0.5538(3) 1.0421(2) 0.42233(8) 0.0312(5) Uani 1 1 d . . . . .
H014 H 0.449604 0.992969 0.428229 0.037 Uiso 1 1 calc R . . . .
N015 N -1.1487(3) 0.3496(3) 0.18390(8) 0.0528(6) Uani 1 1 d . . . . .
C016 C 0.3869(3) 0.5483(2) 0.42367(8) 0.0299(4) Uani 1 1 d . . . . .
H016 H 0.454011 0.500169 0.425772 0.036 Uiso 1 1 calc R . . . .
C017 C 0.4348(3) 1.1877(2) 0.18445(9) 0.0354(5) Uani 1 1 d . . . . .
H017 H 0.542689 1.242987 0.192450 0.043 Uiso 1 1 calc R . . . .
C018 C -0.5467(3) 0.5745(2) 0.17531(7) 0.0296(4) Uani 1 1 d . . . . .
H018 H -0.579976 0.471503 0.173891 0.036 Uiso 1 1 calc R . . . .
C019 C -0.2523(3) 0.6865(2) 0.30792(8) 0.0316(5) Uani 1 1 d . . . . .
H019 H -0.326207 0.725574 0.301156 0.038 Uiso 1 1 calc R . . . .
C01A C -0.0302(3) 0.5713(2) 0.32646(7) 0.0291(4) Uani 1 1 d . . . . .
H01A H 0.043099 0.530931 0.332055 0.035 Uiso 1 1 calc R . . . .
C01B C 0.7937(3) 1.1005(3) 0.32568(8) 0.0329(5) Uani 1 1 d . . . . .
H01B H 0.897938 1.152456 0.320202 0.040 Uiso 1 1 calc R . . . .
C01C C 0.3411(3) 1.1200(3) 0.21683(8) 0.0338(5) Uani 1 1 d . . . . .
H01C H 0.384678 1.132360 0.246866 0.041 Uiso 1 1 calc R . . . .
C01D C -0.8251(3) 0.5366(3) 0.18201(8) 0.0313(5) Uani 1 1 d . . . . .
C01E C -0.5917(3) 0.4578(3) 0.28809(8) 0.0340(5) Uani 1 1 d . . . . .
H01E H -0.566192 0.535950 0.269205 0.041 Uiso 1 1 calc R . . . .
C01F C 0.8667(3) 1.1948(2) 0.40572(9) 0.0360(5) Uani 1 1 d . . . . .
H01F H 0.971534 1.245685 0.400576 0.043 Uiso 1 1 calc R . . . .
C01G C -0.5230(3) 0.3174(2) 0.34242(8) 0.0325(5) Uani 1 1 d . . . . .
H01G H -0.449267 0.298129 0.361228 0.039 Uiso 1 1 calc R . . . .
C01H C 0.6811(3) 1.0187(3) 0.29143(8) 0.0336(5) Uani 1 1 d . . . . .
H01H H 0.707431 1.020009 0.262150 0.040 Uiso 1 1 calc R . . . .
C01I C -0.3598(3) 0.2901(3) -0.05966(8) 0.0346(5) Uani 1 1 d . . . . .
H01I H -0.409084 0.289664 -0.088343 0.042 Uiso 1 1 calc R . . . .
C01J C 0.4619(3) 1.2476(3) 0.10467(9) 0.0380(5) Uani 1 1 d . . . . .
H01J H 0.570296 1.301662 0.112042 0.046 Uiso 1 1 calc R . . . .
C01K C -0.9185(3) 0.5756(3) 0.20855(8) 0.0388(5) Uani 1 1 d . . . . .
H01K H -0.875187 0.665455 0.226257 0.047 Uiso 1 1 calc R . . . .
C01L C 0.1927(3) 0.3179(3) 0.56115(8) 0.0372(5) Uani 1 1 d . . . . .
H01L H 0.171883 0.334956 0.590084 0.045 Uiso 1 1 calc R . . . .
C01M C 0.6659(3) 1.1307(3) 0.45584(8) 0.0370(5) Uani 1 1 d . . . . .
H01M H 0.637587 1.141951 0.484247 0.044 Uiso 1 1 calc R . . . .
C01N C 0.2317(3) 1.1617(3) 0.05004(9) 0.0381(5) Uani 1 1 d . . . . .
H01N H 0.186572 1.160985 0.020776 0.046 Uiso 1 1 calc R . . . .
C01O C -0.8989(3) 0.3995(3) 0.15651(9) 0.0379(5) Uani 1 1 d . . . . .
H01O H -0.842052 0.367207 0.138399 0.045 Uiso 1 1 calc R . . . .
C01P C 0.3963(3) 1.2407(3) 0.06144(10) 0.0427(6) Uani 1 1 d . . . . .
H01P H 0.459846 1.288015 0.039451 0.051 Uiso 1 1 calc R . . . .
C01Q C 0.8245(3) 1.2054(3) 0.44766(9) 0.0399(5) Uani 1 1 d . . . . .
H01Q H 0.901031 1.262418 0.471059 0.048 Uiso 1 1 calc R . . . .
C01R C 0.2587(3) 0.2700(3) 0.47512(9) 0.0429(6) Uani 1 1 d . . . . .
H01R H 0.282658 0.253416 0.446544 0.051 Uiso 1 1 calc R . . . .
C01S C -0.6829(3) 0.2279(3) 0.34169(9) 0.0394(5) Uani 1 1 d . . . . .
H01S H -0.712740 0.148981 0.360328 0.047 Uiso 1 1 calc R . . . .
C01T C -0.7486(3) 0.3613(3) 0.28980(9) 0.0407(6) Uani 1 1 d . . . . .
H01T H -0.825403 0.377369 0.271337 0.049 Uiso 1 1 calc R . . . .
C01U C -0.2108(3) 0.2926(3) 0.02521(9) 0.0396(5) Uani 1 1 d . . . . .
H01U H -0.159700 0.292816 0.053598 0.047 Uiso 1 1 calc R . . . .
C01V C -1.0757(3) 0.4802(4) 0.20838(9) 0.0495(7) Uani 1 1 d . . . . .
H01V H -1.134980 0.508756 0.226597 0.059 Uiso 1 1 calc R . . . .
C01W C -0.3390(3) 0.1654(3) -0.04683(9) 0.0417(6) Uani 1 1 d . . . . .
H01W H -0.375234 0.080668 -0.066675 0.050 Uiso 1 1 calc R . . . .
C01X C -0.2643(4) 0.1669(3) -0.00454(9) 0.0473(6) Uani 1 1 d . . . . .
H01X H -0.249639 0.083077 0.004093 0.057 Uiso 1 1 calc R . . . .
C01Y C -1.0577(3) 0.3124(3) 0.15861(10) 0.0498(7) Uani 1 1 d . . . . .
H01Y H -1.104609 0.221776 0.141305 0.060 Uiso 1 1 calc R . . . .
C01Z C 0.1972(3) 0.1840(3) 0.54841(10) 0.0466(6) Uani 1 1 d . . . . .
H01Z H 0.177834 0.109912 0.568634 0.056 Uiso 1 1 calc R . . . .
C020 C 0.2305(4) 0.1607(3) 0.50570(10) 0.0507(7) Uani 1 1 d . . . . .
H020 H 0.234044 0.070789 0.497283 0.061 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C01S 1.333(3) . ?
N001 C01T 1.330(3) . ?
C002 C004 1.493(3) . ?
C002 C00B 1.351(3) . ?
C002 C00R 1.495(3) . ?
C003 C005 1.419(3) . ?
C003 C00R 1.430(3) . ?
C003 C014 1.422(3) . ?
C004 C00L 1.394(3) . ?
C004 C00V 1.396(3) . ?
C005 C01B 1.420(3) . ?
C005 C01F 1.420(3) . ?
C006 C00I 1.501(3) . ?
C006 C00N 1.429(3) . ?
C006 C00T 1.374(3) . ?
C007 H007 0.9300 . ?
C007 C008 1.402(3) . ?
C007 C00F 1.384(3) . ?
C008 C00K 1.485(3) . ?
C008 C00Q 1.396(3) . ?
C009 C00B 1.466(3) . ?
C009 C012 1.406(3) . ?
C009 C01A 1.408(3) . ?
C00A C00D 1.470(3) . ?
C00A C00G 1.403(3) . ?
C00A C00W 1.397(3) . ?
C00B H00B 0.9300 . ?
C00C C00U 1.397(3) . ?
C00C C018 1.401(3) . ?
C00C C01D 1.478(3) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.352(3) . ?
C00E C00F 1.403(3) . ?
C00E C00I 1.489(3) . ?
C00E C00O 1.398(3) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00U 1.383(3) . ?
C00H C00M 1.483(3) . ?
C00H C00S 1.390(3) . ?
C00H C01R 1.395(3) . ?
C00J C00P 1.402(3) . ?
C00J C010 1.473(3) . ?
C00J C019 1.398(3) . ?
C00K C013 1.393(3) . ?
C00K C01U 1.395(3) . ?
C00L H00L 0.9300 . ?
C00L C00Z 1.387(3) . ?
C00M C00Z 1.400(3) . ?
C00M C016 1.393(3) . ?
C00N C00X 1.433(3) . ?
C00N C00Y 1.421(3) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.381(3) . ?
C00P H00P 0.9300 . ?
C00P C01A 1.372(3) . ?
C00Q H00Q 0.9300 . ?
C00R C011 1.373(3) . ?
C00S H00S 0.9300 . ?
C00S C01L 1.390(3) . ?
C00T H00T 0.9300 . ?
C00T C01C 1.408(3) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C016 1.391(3) . ?
C00W H00W 0.9300 . ?
C00W C018 1.379(3) . ?
C00X C017 1.421(3) . ?
C00X C01J 1.413(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C01N 1.367(3) . ?
C00Z H00Z 0.9300 . ?
C010 C01E 1.392(3) . ?
C010 C01G 1.398(3) . ?
C011 H011 0.9300 . ?
C011 C01H 1.410(3) . ?
C012 H012 0.9300 . ?
C012 C019 1.384(3) . ?
C013 H013 0.9300 . ?
C013 C01I 1.384(3) . ?
C014 H014 0.9300 . ?
C014 C01M 1.361(3) . ?
N015 C01V 1.336(4) . ?
N015 C01Y 1.343(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01C 1.366(4) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01H 1.359(3) . ?
C01C H01C 0.9300 . ?
C01D C01K 1.393(3) . ?
C01D C01O 1.398(3) . ?
C01E H01E 0.9300 . ?
C01E C01T 1.388(3) . ?
C01F H01F 0.9300 . ?
C01F C01Q 1.364(4) . ?
C01G H01G 0.9300 . ?
C01G C01S 1.386(3) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01W 1.379(4) . ?
C01J H01J 0.9300 . ?
C01J C01P 1.360(4) . ?
C01K H01K 0.9300 . ?
C01K C01V 1.381(4) . ?
C01L H01L 0.9300 . ?
C01L C01Z 1.384(4) . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.409(4) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.410(4) . ?
C01O H01O 0.9300 . ?
C01O C01Y 1.385(4) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C020 1.388(4) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01X 1.385(4) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01W C01X 1.377(4) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C020 1.377(4) . ?
C020 H020 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01T N001 C01S 115.8(2) . . ?
C004 C002 C00R 116.72(17) . . ?
C00B C002 C004 123.42(19) . . ?
C00B C002 C00R 119.78(18) . . ?
C005 C003 C00R 118.77(19) . . ?
C005 C003 C014 118.0(2) . . ?
C014 C003 C00R 123.1(2) . . ?
C00L C004 C002 121.83(18) . . ?
C00L C004 C00V 118.09(19) . . ?
C00V C004 C002 120.07(18) . . ?
C003 C005 C01B 120.1(2) . . ?
C003 C005 C01F 119.5(2) . . ?
C01B C005 C01F 120.4(2) . . ?
C00N C006 C00I 121.23(19) . . ?
C00T C006 C00I 119.24(19) . . ?
C00T C006 C00N 119.5(2) . . ?
C008 C007 H007 119.3 . . ?
C00F C007 H007 119.3 . . ?
C00F C007 C008 121.34(19) . . ?
C007 C008 C00K 120.96(19) . . ?
C00Q C008 C007 117.57(19) . . ?
C00Q C008 C00K 121.45(18) . . ?
C012 C009 C00B 119.49(19) . . ?
C012 C009 C01A 117.0(2) . . ?
C01A C009 C00B 123.46(19) . . ?
C00G C00A C00D 119.57(19) . . ?
C00W C00A C00D 122.96(18) . . ?
C00W C00A C00G 117.36(19) . . ?
C002 C00B C009 129.31(19) . . ?
C002 C00B H00B 115.3 . . ?
C009 C00B H00B 115.3 . . ?
C00U C00C C018 117.92(19) . . ?
C00U C00C C01D 121.17(18) . . ?
C018 C00C C01D 120.91(19) . . ?
C00A C00D H00D 115.7 . . ?
C00I C00D C00A 128.5(2) . . ?
C00I C00D H00D 115.7 . . ?
C00F C00E C00I 121.63(18) . . ?
C00O C00E C00F 117.95(19) . . ?
C00O C00E C00I 120.42(18) . . ?
C007 C00F C00E 120.62(18) . . ?
C007 C00F H00F 119.7 . . ?
C00E C00F H00F 119.7 . . ?
C00A C00G H00G 119.3 . . ?
C00U C00G C00A 121.5(2) . . ?
C00U C00G H00G 119.3 . . ?
C00S C00H C00M 121.8(2) . . ?
C00S C00H C01R 118.1(2) . . ?
C01R C00H C00M 120.1(2) . . ?
C00D C00I C006 118.64(19) . . ?
C00D C00I C00E 123.77(19) . . ?
C00E C00I C006 117.53(17) . . ?
C00P C00J C010 121.04(19) . . ?
C019 C00J C00P 117.48(19) . . ?
C019 C00J C010 121.47(19) . . ?
C013 C00K C008 121.62(19) . . ?
C013 C00K C01U 118.1(2) . . ?
C01U C00K C008 120.2(2) . . ?
C004 C00L H00L 119.6 . . ?
C00Z C00L C004 120.79(19) . . ?
C00Z C00L H00L 119.6 . . ?
C00Z C00M C00H 120.64(19) . . ?
C016 C00M C00H 121.55(19) . . ?
C016 C00M C00Z 117.79(19) . . ?
C006 C00N C00X 118.8(2) . . ?
C00Y C00N C006 123.0(2) . . ?
C00Y C00N C00X 118.2(2) . . ?
C00E C00O H00O 119.5 . . ?
C00Q C00O C00E 120.98(19) . . ?
C00Q C00O H00O 119.5 . . ?
C00J C00P H00P 119.1 . . ?
C01A C00P C00J 121.76(19) . . ?
C01A C00P H00P 119.1 . . ?
C008 C00Q H00Q 119.3 . . ?
C00O C00Q C008 121.41(19) . . ?
C00O C00Q H00Q 119.3 . . ?
C003 C00R C002 121.53(18) . . ?
C011 C00R C002 119.3(2) . . ?
C011 C00R C003 119.0(2) . . ?
C00H C00S H00S 119.3 . . ?
C01L C00S C00H 121.5(2) . . ?
C01L C00S H00S 119.3 . . ?
C006 C00T H00T 119.2 . . ?
C006 C00T C01C 121.6(2) . . ?
C01C C00T H00T 119.2 . . ?
C00C C00U H00U 119.6 . . ?
C00G C00U C00C 120.73(19) . . ?
C00G C00U H00U 119.6 . . ?
C004 C00V H00V 119.5 . . ?
C016 C00V C004 120.99(19) . . ?
C016 C00V H00V 119.5 . . ?
C00A C00W H00W 119.3 . . ?
C018 C00W C00A 121.37(19) . . ?
C018 C00W H00W 119.3 . . ?
C017 C00X C00N 119.2(2) . . ?
C01J C00X C00N 118.8(2) . . ?
C01J C00X C017 122.0(2) . . ?
C00N C00Y H00Y 119.6 . . ?
C01N C00Y C00N 120.8(2) . . ?
C01N C00Y H00Y 119.6 . . ?
C00L C00Z C00M 121.30(19) . . ?
C00L C00Z H00Z 119.3 . . ?
C00M C00Z H00Z 119.3 . . ?
C01E C010 C00J 122.9(2) . . ?
C01E C010 C01G 116.0(2) . . ?
C01G C010 C00J 121.1(2) . . ?
C00R C011 H011 119.2 . . ?
C00R C011 C01H 121.6(2) . . ?
C01H C011 H011 119.2 . . ?
C009 C012 H012 119.2 . . ?
C019 C012 C009 121.5(2) . . ?
C019 C012 H012 119.2 . . ?
C00K C013 H013 119.6 . . ?
C01I C013 C00K 120.8(2) . . ?
C01I C013 H013 119.6 . . ?
C003 C014 H014 119.4 . . ?
C01M C014 C003 121.2(2) . . ?
C01M C014 H014 119.4 . . ?
C01V N015 C01Y 115.5(2) . . ?
C00M C016 H016 119.5 . . ?
C00V C016 C00M 120.97(19) . . ?
C00V C016 H016 119.5 . . ?
C00X C017 H017 119.7 . . ?
C01C C017 C00X 120.7(2) . . ?
C01C C017 H017 119.7 . . ?
C00C C018 H018 119.4 . . ?
C00W C018 C00C 121.1(2) . . ?
C00W C018 H018 119.4 . . ?
C00J C019 H019 119.5 . . ?
C012 C019 C00J 120.97(19) . . ?
C012 C019 H019 119.5 . . ?
C009 C01A H01A 119.4 . . ?
C00P C01A C009 121.17(19) . . ?
C00P C01A H01A 119.4 . . ?
C005 C01B H01B 120.1 . . ?
C01H C01B C005 119.7(2) . . ?
C01H C01B H01B 120.1 . . ?
C00T C01C H01C 119.9 . . ?
C017 C01C C00T 120.1(2) . . ?
C017 C01C H01C 119.9 . . ?
C01K C01D C00C 122.4(2) . . ?
C01K C01D C01O 116.7(2) . . ?
C01O C01D C00C 120.8(2) . . ?
C010 C01E H01E 120.2 . . ?
C01T C01E C010 119.7(2) . . ?
C01T C01E H01E 120.2 . . ?
C005 C01F H01F 119.9 . . ?
C01Q C01F C005 120.3(2) . . ?
C01Q C01F H01F 119.9 . . ?
C010 C01G H01G 120.1 . . ?
C01S C01G C010 119.8(2) . . ?
C01S C01G H01G 120.1 . . ?
C011 C01H H01H 119.7 . . ?
C01B C01H C011 120.6(2) . . ?
C01B C01H H01H 119.7 . . ?
C013 C01I H01I 119.9 . . ?
C01W C01I C013 120.2(2) . . ?
C01W C01I H01I 119.9 . . ?
C00X C01J H01J 119.3 . . ?
C01P C01J C00X 121.5(2) . . ?
C01P C01J H01J 119.3 . . ?
C01D C01K H01K 120.2 . . ?
C01V C01K C01D 119.6(3) . . ?
C01V C01K H01K 120.2 . . ?
C00S C01L H01L 120.3 . . ?
C01Z C01L C00S 119.5(2) . . ?
C01Z C01L H01L 120.3 . . ?
C014 C01M H01M 119.9 . . ?
C014 C01M C01Q 120.3(2) . . ?
C01Q C01M H01M 119.9 . . ?
C00Y C01N H01N 119.6 . . ?
C00Y C01N C01P 120.8(2) . . ?
C01P C01N H01N 119.6 . . ?
C01D C01O H01O 120.5 . . ?
C01Y C01O C01D 119.1(2) . . ?
C01Y C01O H01O 120.5 . . ?
C01J C01P C01N 119.8(2) . . ?
C01J C01P H01P 120.1 . . ?
C01N C01P H01P 120.1 . . ?
C01F C01Q C01M 120.6(2) . . ?
C01F C01Q H01Q 119.7 . . ?
C01M C01Q H01Q 119.7 . . ?
C00H C01R H01R 119.8 . . ?
C020 C01R C00H 120.5(2) . . ?
C020 C01R H01R 119.8 . . ?
N001 C01S C01G 124.2(2) . . ?
N001 C01S H01S 117.9 . . ?
C01G C01S H01S 117.9 . . ?
N001 C01T C01E 124.5(2) . . ?
N001 C01T H01T 117.7 . . ?
C01E C01T H01T 117.7 . . ?
C00K C01U H01U 119.6 . . ?
C01X C01U C00K 120.7(2) . . ?
C01X C01U H01U 119.6 . . ?
N015 C01V C01K 124.6(3) . . ?
N015 C01V H01V 117.7 . . ?
C01K C01V H01V 117.7 . . ?
C01I C01W H01W 120.1 . . ?
C01X C01W C01I 119.8(2) . . ?
C01X C01W H01W 120.1 . . ?
C01U C01X H01X 119.9 . . ?
C01W C01X C01U 120.3(2) . . ?
C01W C01X H01X 119.9 . . ?
N015 C01Y C01O 124.6(3) . . ?
N015 C01Y H01Y 117.7 . . ?
C01O C01Y H01Y 117.7 . . ?
C01L C01Z H01Z 120.1 . . ?
C020 C01Z C01L 119.9(2) . . ?
C020 C01Z H01Z 120.1 . . ?
C01R C020 H020 119.7 . . ?
C01Z C020 C01R 120.6(2) . . ?
C01Z C020 H020 119.7 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.771 -0.244 -0.944 876.4 7.2 C3H8CO2
2 0.125 0.778 0.375 0.0 0.0 ?
3 0.292 0.000 0.512 0.0 0.0 ?
4 0.708 0.000 0.487 0.0 0.0 ?
5 0.875 0.222 0.625 0.0 0.0 ?

_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 2.225
_oxdiff_exptl_absorpt_empirical_full_min 0.603
