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

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

data_dt309_lt_cu
_database_code_depnum_ccdc_archive 'CCDC 1897654'
loop_
_audit_author_name
_audit_author_address
'Diksha Thakur'
;IIT Mandi
India
;
_audit_update_record             
;
2019-02-17 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-06
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        DT309
_chemical_formula_moiety         'C40 H31 N3 O'
_chemical_formula_sum            'C40 H31 N3 O'
_chemical_formula_weight         569.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H62 N6 O2'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.6216(9)
_cell_length_b                   13.1484(11)
_cell_length_c                   14.1763(9)
_cell_angle_alpha                107.143(6)
_cell_angle_beta                 98.785(7)
_cell_angle_gamma                109.218(8)
_cell_volume                     1555.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      66.8280
_cell_measurement_theta_min      4.0140
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 4 -3 0.0706
1 -3 -7 0.0924
-1 3 7 0.0924
-1 8 -6 0.0555
-1 -7 3 0.0405
-3 5 6 0.0783
6 0 0 0.0646
6 -5 1 0.0633
-1 -3 9 0.0838
1 3 -9 0.0852
-6 1 1 0.0706
-6 5 3 0.0800
-4 7 -4 0.0656
3 -8 3 0.0378
-1 -7 7 0.0456
0 5 5 0.0836
4 -5 -6 0.0877

_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.106
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0038 4.0048 -2.9916 0.2701 0.7814 0.4979
0.9980 -2.9882 -7.0019 -0.1374 -0.6360 0.7494
-0.9980 2.9882 7.0019 0.1374 0.6360 -0.7494
-0.9984 8.0118 -5.9983 0.9447 0.1724 0.3402
-1.0031 -7.0059 2.9948 -0.6827 -0.6030 -0.2320
-2.9987 4.9907 5.9995 0.4390 0.4448 -0.8368
6.0040 -0.0014 0.0101 -0.2697 0.9270 0.4371
6.0021 -5.0038 1.0073 -0.7592 0.5241 0.4261
-1.0002 -3.0160 8.9987 -0.4712 0.2103 -0.8345
1.0002 3.0160 -8.9987 0.4712 -0.2103 0.8345
-6.0034 0.9998 0.9908 0.3358 -0.7597 -0.5427
-6.0013 4.9967 2.9937 0.6533 -0.2353 -0.7857
-4.0005 7.0089 -4.0034 0.9340 -0.2417 -0.0423
2.9992 -8.0070 3.0009 -0.9552 -0.0801 0.0751
-1.0023 -7.0129 6.9958 -0.7887 -0.3142 -0.5916
0.0031 4.9918 5.0043 0.3306 0.8361 -0.5284
3.9994 -4.9910 -5.9978 -0.4840 -0.2903 0.9096

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9288
_diffrn_reflns_theta_full        67.46
_diffrn_reflns_theta_max         67.46
_diffrn_reflns_theta_min         4.07
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.971
_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      7.00 107.00   1.00    1.00    --   25.57  77.00  30.00  100
  2  ω    105.00 147.00   1.00    2.00    --   66.78 111.00 -30.00   42
  3  ω    121.00 177.00   1.00    6.00    --  108.00  54.00 -90.00   56
  4  ω    112.00 151.00   1.00    6.00    --  108.00  21.00-150.00   39
  5  ω    116.00 148.00   1.00    6.00    --  108.00 -54.00-150.00   32
  6  ω     72.00 110.00   1.00    6.00    --  108.00-104.00-180.00   38
  7  ω     42.00 156.00   1.00    6.00    --  108.00 -89.00-180.00  114
  8  ω     65.00 106.00   1.00    6.00    --  108.00  21.00-150.00   41
  9  ω     65.00 177.00   1.00    6.00    --  108.00  77.00-120.00  112
 10  ω    116.00 176.00   1.00    6.00    --  108.00 104.00-180.00   60
 11  ω     73.00  99.00   1.00    1.00    --   25.57  57.00-180.00   26
 12  ω     51.00 126.00   1.00    2.00    --   66.78  61.00  30.00   75
 13  ω    109.00 174.00   1.00    6.00    --  108.00 104.00 150.00   65
 14  ω     91.00 144.00   1.00    2.00    --   66.78 178.00 120.00   53
 15  ω     60.00 174.00   1.00    6.00    --  108.00  32.00 -30.00  114
 16  ω     70.00 110.00   1.00    6.00    --  108.00-104.00  90.00   40
 17  ω     44.00 119.00   1.00    6.00    --  108.00-129.00  22.58   75
 18  ω     43.00 144.00   1.00    6.00    --  108.00 -65.00  60.00  101
 19  ω     65.00 163.00   1.00    6.00    --  108.00  77.00-150.00   98
 20  ω     33.00  90.00   1.00    6.00    --  108.00 -54.00-150.00   57
 21  ω     31.00  56.00   1.00    6.00    --  108.00-104.00-180.00   25
 22  ω     -9.00 103.00   1.00    2.00    --   66.78 -61.00-120.00  112
 23  ω     25.00  96.00   1.00    6.00    --  108.00-104.00  30.00   71
 24  ω     33.00  59.00   1.00    6.00    --  108.00-104.00  90.00   26
 25  ω     29.00 114.00   1.00    2.00    --   66.78-111.00  90.00   85
 26  ω     -3.00 103.00   1.00    2.00    --   66.78 -61.00  60.00  106
 27  ω    -11.00 134.00   1.00    2.00    --   66.78   0.00-150.00  145
 28  ω     -9.00  71.00   1.00    1.00    --   25.57  57.00-180.00   80
 29  ω    -16.00  74.00   1.00    1.00    --   25.57  77.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0448531000
_diffrn_orient_matrix_UB_12      0.0926322000
_diffrn_orient_matrix_UB_13      -0.0263019000
_diffrn_orient_matrix_UB_21      0.1542901000
_diffrn_orient_matrix_UB_22      0.0948959000
_diffrn_orient_matrix_UB_23      0.0723226000
_diffrn_orient_matrix_UB_31      0.0729416000
_diffrn_orient_matrix_UB_32      -0.0157584000
_diffrn_orient_matrix_UB_33      -0.0899100000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4454
_reflns_number_total             5439
_reflns_odcompleteness_completeness 97.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0992P)²+0.5849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1882
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C17(H17), C35(H35), C18(H18), C10(H10), C1(H1), C21(H21), C20(H20),
 C38(H38), C5(H5), C12(H12), C14(H14), C2(H2), C11(H11), C13(H13), C23(H23),
 C36(H36), C33(H33), C24(H24), C3(H3), C27(H27), C29(H29), C4(H4), C25(H25),
 C26(H26), C32(H32), C31(H31), C30(H30)
2.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.6340(2) 1.07481(14) 0.64462(13) 0.0426(4) Uani 1 d . . .
N1 N 0.3600(2) 0.59820(15) 0.54342(13) 0.0270(4) Uani 1 d . . .
N2 N 0.2896(2) 0.43296(15) 0.57061(13) 0.0285(4) Uani 1 d . . .
N3 N 0.7915(2) 0.73915(18) 1.01349(14) 0.0370(5) Uani 1 d . . .
C8 C 0.2033(2) 0.41415(18) 0.47534(15) 0.0265(4) Uani 1 d . . .
C15 C 0.3825(2) 0.54357(18) 0.61037(15) 0.0271(4) Uani 1 d . . .
C6 C 0.1838(2) 0.54268(17) 0.36915(16) 0.0277(4) Uani 1 d . . .
C40 C 0.4279(2) 0.72008(18) 0.56364(15) 0.0281(4) Uani 1 d . . .
C7 C 0.2432(2) 0.51526(18) 0.45672(15) 0.0269(4) Uani 1 d . . .
C9 C 0.0895(2) 0.29645(18) 0.40957(16) 0.0271(4) Uani 1 d . . .
C39 C 0.5504(3) 0.76398(19) 0.52709(15) 0.0300(5) Uani 1 d . . .
H39 H 0.5846 0.7137 0.4854 0.036 Uiso 1 calc . . R
C28 C 0.9524(3) 0.7867(2) 1.02757(17) 0.0348(5) Uani 1 d . . .
C19 C 0.6919(2) 0.69125(19) 0.91249(16) 0.0312(5) Uani 1 d . . .
C16 C 0.4919(2) 0.59901(18) 0.71329(16) 0.0274(4) Uani 1 d . . .
C17 C 0.4626(2) 0.54418(19) 0.78363(16) 0.0308(5) Uani 1 d . . .
H17 H 0.3755 0.4765 0.7642 0.037 Uiso 1 calc . . R
C35 C 0.3755(3) 0.79413(19) 0.62562(17) 0.0329(5) Uani 1 d . . .
H35 H 0.2923 0.7644 0.6497 0.039 Uiso 1 calc . . R
C18 C 0.5610(3) 0.5890(2) 0.88128(16) 0.0332(5) Uani 1 d . . .
H18 H 0.5400 0.5508 0.9265 0.040 Uiso 1 calc . . R
C10 C 0.0285(3) 0.26313(19) 0.30407(16) 0.0322(5) Uani 1 d . . .
H10 H 0.0559 0.3173 0.2731 0.039 Uiso 1 calc . . R
C1 C 0.2701(3) 0.56847(19) 0.30288(16) 0.0314(5) Uani 1 d . . .
H1 H 0.3707 0.5743 0.3164 0.038 Uiso 1 calc . . R
C21 C 0.6248(3) 0.6988(2) 0.74429(17) 0.0328(5) Uani 1 d . . .
H21 H 0.6485 0.7353 0.6983 0.039 Uiso 1 calc . . R
C20 C 0.7228(3) 0.7449(2) 0.84273(17) 0.0345(5) Uani 1 d . . .
H20 H 0.8102 0.8124 0.8621 0.041 Uiso 1 calc . . R
C38 C 0.6232(3) 0.88282(19) 0.55214(16) 0.0313(5) Uani 1 d . . .
H38 H 0.7054 0.9122 0.5272 0.038 Uiso 1 calc . . R
C5 C 0.0342(3) 0.5362(2) 0.34816(18) 0.0359(5) Uani 1 d . . .
H5 H -0.0249 0.5203 0.3923 0.043 Uiso 1 calc . . R
C22 C 0.7291(3) 0.75515(19) 1.09834(16) 0.0323(5) Uani 1 d . . .
C12 C -0.1120(3) 0.0681(2) 0.28878(18) 0.0356(5) Uani 1 d . . .
H12 H -0.1774 -0.0082 0.2484 0.043 Uiso 1 calc . . R
C14 C 0.0453(3) 0.2131(2) 0.45315(17) 0.0367(5) Uani 1 d . . .
H14 H 0.0830 0.2338 0.5235 0.044 Uiso 1 calc . . R
C2 C 0.2083(3) 0.5856(2) 0.21684(17) 0.0366(5) Uani 1 d . . .
H2 H 0.2675 0.6029 0.1732 0.044 Uiso 1 calc . . R
C11 C -0.0725(3) 0.1498(2) 0.24491(17) 0.0370(5) Uani 1 d . . .
H11 H -0.1138 0.1292 0.1750 0.044 Uiso 1 calc . . R
C37 C 0.5717(3) 0.95728(19) 0.61483(16) 0.0327(5) Uani 1 d . . .
C13 C -0.0538(3) 0.0998(2) 0.39340(19) 0.0379(5) Uani 1 d . . .
H13 H -0.0813 0.0450 0.4237 0.046 Uiso 1 calc . . R
C23 C 0.5960(3) 0.77553(19) 1.09271(16) 0.0335(5) Uani 1 d . . .
H23 H 0.5474 0.7794 1.0327 0.040 Uiso 1 calc . . R
C36 C 0.4475(3) 0.9118(2) 0.65117(18) 0.0364(5) Uani 1 d . . .
H36 H 0.4131 0.9616 0.6931 0.044 Uiso 1 calc . . R
C33 C 1.0171(3) 0.7231(2) 0.96556(19) 0.0403(5) Uani 1 d . . .
H33 H 0.9555 0.6494 0.9173 0.048 Uiso 1 calc . . R
C24 C 0.5346(3) 0.7902(2) 1.17602(18) 0.0382(5) Uani 1 d . . .
H24 H 0.4449 0.8033 1.1711 0.046 Uiso 1 calc . . R
C3 C 0.0586(3) 0.5770(2) 0.19577(18) 0.0405(5) Uani 1 d . . .
H3 H 0.0164 0.5873 0.1375 0.049 Uiso 1 calc . . R
C27 C 0.8009(3) 0.7505(2) 1.18915(18) 0.0399(5) Uani 1 d . . .
H27 H 0.8905 0.7373 1.1947 0.048 Uiso 1 calc . . R
C29 C 1.0460(3) 0.8948(2) 1.1007(2) 0.0454(6) Uani 1 d . . .
H29 H 1.0041 0.9374 1.1433 0.054 Uiso 1 calc . . R
C4 C -0.0271(3) 0.5532(2) 0.2619(2) 0.0437(6) Uani 1 d . . .
H4 H -0.1272 0.5485 0.2485 0.052 Uiso 1 calc . . R
C25 C 0.6054(3) 0.7856(2) 1.26567(18) 0.0443(6) Uani 1 d . . .
H25 H 0.5644 0.7958 1.3214 0.053 Uiso 1 calc . . R
C26 C 0.7373(4) 0.7657(2) 1.27172(18) 0.0485(7) Uani 1 d . . .
H26 H 0.7854 0.7624 1.3322 0.058 Uiso 1 calc . . R
C41 C 0.7612(3) 1.1246(2) 0.6093(2) 0.0487(6) Uani 1 d . . .
H41A H 0.7331 1.0921 0.5356 0.073 Uiso 1 calc . . GR
H41B H 0.8456 1.1084 0.6365 0.073 Uiso 1 calc . . GR
H41C H 0.7905 1.2070 0.6319 0.073 Uiso 1 calc . . GR
C32 C 1.1726(3) 0.7688(3) 0.9753(2) 0.0498(6) Uani 1 d . . .
H32 H 1.2147 0.7260 0.9331 0.060 Uiso 1 calc . . R
C31 C 1.2661(3) 0.8782(3) 1.0479(2) 0.0534(7) Uani 1 d . . .
H31 H 1.3704 0.9095 1.0539 0.064 Uiso 1 calc . . R
C30 C 1.2019(3) 0.9401(3) 1.1110(2) 0.0544(7) Uani 1 d . . .
H30 H 1.2639 1.0127 1.1608 0.065 Uiso 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
O1 C37 1.362(3) . ?
O1 C41 1.425(3) . ?
N1 C15 1.380(3) . ?
N1 C40 1.435(3) . ?
N1 C7 1.394(3) . ?
N2 C8 1.378(3) . ?
N2 C15 1.319(3) . ?
N3 C28 1.422(3) . ?
N3 C19 1.420(3) . ?
N3 C22 1.416(3) . ?
C8 C7 1.373(3) . ?
C8 C9 1.478(3) . ?
C15 C16 1.472(3) . ?
C6 C7 1.477(3) . ?
C6 C1 1.389(3) . ?
C6 C5 1.393(3) . ?
C40 C39 1.381(3) . ?
C40 C35 1.389(3) . ?
C9 C10 1.396(3) . ?
C9 C14 1.391(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.391(3) . ?
C28 C33 1.391(3) . ?
C28 C29 1.382(3) . ?
C19 C18 1.398(3) . ?
C19 C20 1.388(3) . ?
C16 C17 1.403(3) . ?
C16 C21 1.391(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(3) . ?
C18 H18 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.389(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.388(3) . ?
C20 H20 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.391(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.386(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.393(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.373(3) . ?
C12 C13 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.386(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(4) . ?
C11 H11 0.9300 . ?
C37 C36 1.396(3) . ?
C13 H13 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.391(3) . ?
C36 H36 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.384(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.395(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(4) . ?
C4 H4 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.373(4) . ?
C26 H26 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C31 1.390(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.384(4) . ?
C30 H30 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
C37 O1 C41 117.49(18) . . ?
C15 N1 C40 126.90(18) . . ?
C15 N1 C7 107.11(17) . . ?
C7 N1 C40 125.49(17) . . ?
C15 N2 C8 106.54(17) . . ?
C19 N3 C28 118.91(18) . . ?
C22 N3 C28 121.12(18) . . ?
C22 N3 C19 119.20(18) . . ?
N2 C8 C9 119.75(18) . . ?
C7 C8 N2 110.36(18) . . ?
C7 C8 C9 129.88(19) . . ?
N1 C15 C16 125.86(19) . . ?
N2 C15 N1 110.71(18) . . ?
N2 C15 C16 123.42(18) . . ?
C1 C6 C7 121.72(19) . . ?
C1 C6 C5 118.50(19) . . ?
C5 C6 C7 119.67(19) . . ?
C39 C40 N1 120.17(18) . . ?
C39 C40 C35 120.3(2) . . ?
C35 C40 N1 119.36(19) . . ?
N1 C7 C6 122.77(19) . . ?
C8 C7 N1 105.26(17) . . ?
C8 C7 C6 131.96(19) . . ?
C10 C9 C8 122.92(19) . . ?
C14 C9 C8 119.00(19) . . ?
C14 C9 C10 118.0(2) . . ?
C40 C39 H39 119.8 . . ?
C40 C39 C38 120.44(18) . . ?
C38 C39 H39 119.8 . . ?
C33 C28 N3 119.2(2) . . ?
C29 C28 N3 121.7(2) . . ?
C29 C28 C33 119.1(2) . . ?
C18 C19 N3 120.6(2) . . ?
C20 C19 N3 120.7(2) . . ?
C20 C19 C18 118.7(2) . . ?
C17 C16 C15 117.33(19) . . ?
C21 C16 C15 124.79(19) . . ?
C21 C16 C17 117.82(19) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C40 C35 H35 120.3 . . ?
C36 C35 C40 119.5(2) . . ?
C36 C35 H35 120.3 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 H1 119.6 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 119.4(2) . . ?
C37 C38 H38 120.3 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C23 C22 N3 120.86(19) . . ?
C23 C22 C27 118.9(2) . . ?
C27 C22 N3 120.3(2) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
O1 C37 C38 124.6(2) . . ?
O1 C37 C36 115.76(19) . . ?
C38 C37 C36 119.7(2) . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C35 C36 C37 120.71(19) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C22 C27 H27 120.3 . . ?
C22 C27 C26 119.5(2) . . ?
C26 C27 H27 120.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.6 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 H25 120.5 . . ?
C27 C26 H26 119.3 . . ?
C25 C26 C27 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C32 C31 H31 120.5 . . ?
C30 C31 C32 119.1(3) . . ?
C30 C31 H31 120.5 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C37 C36 C35 179.8(2) . . . . ?
N1 C15 C16 C17 157.41(19) . . . . ?
N1 C15 C16 C21 -25.3(3) . . . . ?
N1 C40 C39 C38 -175.70(19) . . . . ?
N1 C40 C35 C36 175.3(2) . . . . ?
N2 C8 C7 N1 0.9(2) . . . . ?
N2 C8 C7 C6 -178.01(19) . . . . ?
N2 C8 C9 C10 -162.08(19) . . . . ?
N2 C8 C9 C14 15.0(3) . . . . ?
N2 C15 C16 C17 -21.3(3) . . . . ?
N2 C15 C16 C21 156.0(2) . . . . ?
N3 C28 C33 C32 177.9(2) . . . . ?
N3 C28 C29 C30 -178.4(2) . . . . ?
N3 C19 C18 C17 178.51(19) . . . . ?
N3 C19 C20 C21 -179.37(19) . . . . ?
N3 C22 C23 C24 179.5(2) . . . . ?
N3 C22 C27 C26 -179.6(2) . . . . ?
C8 N2 C15 N1 -0.2(2) . . . . ?
C8 N2 C15 C16 178.64(17) . . . . ?
C8 C9 C10 C11 176.87(19) . . . . ?
C8 C9 C14 C13 -176.0(2) . . . . ?
C15 N1 C40 C39 101.5(2) . . . . ?
C15 N1 C40 C35 -74.4(3) . . . . ?
C15 N1 C7 C8 -1.0(2) . . . . ?
C15 N1 C7 C6 178.04(17) . . . . ?
C15 N2 C8 C7 -0.5(2) . . . . ?
C15 N2 C8 C9 178.51(17) . . . . ?
C15 C16 C17 C18 178.67(18) . . . . ?
C15 C16 C21 C20 -179.33(19) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C5 C4 C3 -0.2(4) . . . . ?
C40 N1 C15 N2 173.01(17) . . . . ?
C40 N1 C15 C16 -5.8(3) . . . . ?
C40 N1 C7 C8 -173.39(18) . . . . ?
C40 N1 C7 C6 5.7(3) . . . . ?
C40 C39 C38 C37 0.3(3) . . . . ?
C40 C35 C36 C37 0.5(4) . . . . ?
C7 N1 C15 N2 0.8(2) . . . . ?
C7 N1 C15 C16 -178.02(18) . . . . ?
C7 N1 C40 C39 -87.6(3) . . . . ?
C7 N1 C40 C35 96.4(2) . . . . ?
C7 C8 C9 C10 16.7(3) . . . . ?
C7 C8 C9 C14 -166.2(2) . . . . ?
C7 C6 C1 C2 175.2(2) . . . . ?
C7 C6 C5 C4 -175.2(2) . . . . ?
C9 C8 C7 N1 -177.91(18) . . . . ?
C9 C8 C7 C6 3.1(4) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C9 C14 C13 C12 -0.7(4) . . . . ?
C39 C40 C35 C36 -0.6(3) . . . . ?
C39 C38 C37 O1 179.8(2) . . . . ?
C39 C38 C37 C36 -0.4(3) . . . . ?
C28 N3 C19 C18 139.6(2) . . . . ?
C28 N3 C19 C20 -40.2(3) . . . . ?
C28 N3 C22 C23 140.8(2) . . . . ?
C28 N3 C22 C27 -39.3(3) . . . . ?
C28 C33 C32 C31 0.7(4) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C19 N3 C28 C33 -48.0(3) . . . . ?
C19 N3 C28 C29 131.5(3) . . . . ?
C19 N3 C22 C23 -29.0(3) . . . . ?
C19 N3 C22 C27 150.9(2) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C16 C21 C20 C19 1.1(3) . . . . ?
C17 C16 C21 C20 -2.1(3) . . . . ?
C35 C40 C39 C38 0.2(3) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C10 C9 C14 C13 1.2(3) . . . . ?
C1 C6 C7 N1 70.6(3) . . . . ?
C1 C6 C7 C8 -110.6(3) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C21 C16 C17 C18 1.2(3) . . . . ?
C20 C19 C18 C17 -1.7(3) . . . . ?
C38 C37 C36 C35 0.0(4) . . . . ?
C5 C6 C7 N1 -113.2(2) . . . . ?
C5 C6 C7 C8 65.6(3) . . . . ?
C5 C6 C1 C2 -1.0(3) . . . . ?
C22 N3 C28 C33 142.1(2) . . . . ?
C22 N3 C28 C29 -38.4(3) . . . . ?
C22 N3 C19 C18 -50.3(3) . . . . ?
C22 N3 C19 C20 129.9(2) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C22 C27 C26 C25 -0.1(4) . . . . ?
C14 C9 C10 C11 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C13 C12 C11 C10 1.8(3) . . . . ?
C23 C22 C27 C26 0.3(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C33 C28 C29 C30 1.0(4) . . . . ?
C33 C32 C31 C30 0.8(4) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C27 C22 C23 C24 -0.4(3) . . . . ?
C29 C28 C33 C32 -1.6(4) . . . . ?
C41 O1 C37 C38 -0.3(3) . . . . ?
C41 O1 C37 C36 179.9(2) . . . . ?
C32 C31 C30 C29 -1.4(5) . . . . ?

_olex2_date_sample_data_collection 2018-05-31
_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 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.751

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM;MeOH'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_dt320_lt_cu
_database_code_depnum_ccdc_archive 'CCDC 1897656'
loop_
_audit_author_name
_audit_author_address
'Diksha Thakur'
;IIT Mandi
India
;
_audit_update_record             
;
2019-02-17 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-09-28
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        DT320
_chemical_formula_moiety         'C41 H33 N3 O'
_chemical_formula_sum            'C41 H33 N3 O'
_chemical_formula_weight         583.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C164 H132 N12 O4'
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'

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

_cell_length_a                   14.2266(9)
_cell_length_b                   12.6251(7)
_cell_length_c                   18.0008(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.736(8)
_cell_angle_gamma                90.00
_cell_volume                     3043.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      66.7720
_cell_measurement_theta_min      3.4440
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 -1 0.0492
7 0 -10 0.0656
-1 8 1 0.1220
5 0 7 0.0771
-5 0 -7 0.0565
2 0 -12 0.0549
3 -8 -1 0.1105
4 4 -10 0.0700
3 -1 -12 0.0462
9 -1 -6 0.0606
7 4 -6 0.0798
8 0 2 0.0689
-6 -6 0 0.0752
2 7 3 0.1111
-5 4 9 0.0740
-4 0 12 0.0405
-9 -1 5 0.0286
-5 -5 -4 0.0610

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.9994 -0.0045 -1.0029 -0.2023 -0.8286 -0.4298
7.0076 -0.0000 -10.0017 0.9612 0.2413 0.0186
-1.0013 7.9923 1.0028 -0.2071 0.4126 -0.8676
4.9949 0.0051 7.0043 -0.3333 0.8014 0.4781
-4.9949 -0.0051 -7.0043 0.3333 -0.8014 -0.4781
2.0089 -0.0033 -12.0041 0.9339 -0.3377 -0.2952
3.0014 -7.9913 -1.0021 0.2757 -0.2166 0.9668
4.0072 3.9947 -10.0013 0.8079 0.1804 -0.5556
3.0090 -1.0019 -12.0041 0.9808 -0.2980 -0.1392
9.0047 -0.9966 -5.9999 0.7539 0.5570 0.3557
7.0043 3.9977 -5.9988 0.6224 0.6523 -0.2753
7.9987 0.0048 2.0032 0.1302 0.8731 0.4626
-5.9997 -5.9975 -0.0039 -0.1303 -0.9377 0.3405
1.9973 6.9956 3.0041 -0.2358 0.7374 -0.5467
-5.0071 3.9969 9.0033 -0.8708 0.1433 -0.3777
-4.0090 0.0023 12.0034 -1.0025 0.1417 0.1959
-9.0038 -1.0019 4.9988 -0.6566 -0.7180 -0.1758
-4.9968 -4.9993 -4.0048 0.1798 -0.9593 0.1523

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9821
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         3.45
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  28.00   1.00    1.00    --   25.69  57.00  90.00   37
  2  ω     40.00  94.00   1.00    1.00    --   25.69  57.00  90.00   54
  3  ω    105.00 152.00   1.00    3.50    --   66.85  94.00  26.00   47
  4  ω    113.00 150.00   1.00    3.50    --   66.85 111.00 -30.00   37
  5  ω    109.00 173.00   1.00   10.00    --  108.00 104.00  60.00   64
  6  ω    134.00 176.00   1.00   10.00    --  108.00 104.00 150.00   42
  7  ω    100.00 148.00   1.00    3.50    --   66.85 111.00  60.00   48
  8  ω    101.00 127.00   1.00   10.00    --  108.00 104.00 150.00   26
  9  ω     69.00 163.00   1.00   10.00    --  108.00  54.00 150.00   94
 10  ω    140.00 172.00   1.00   10.00    --  108.00 -21.00 -30.00   32
 11  ω    106.00 137.00   1.00    3.50    --   66.85 111.00-150.00   31
 12  ω     75.00 144.00   1.00    3.50    --   66.85  50.00-150.00   69
 13  ω     57.00 121.00   1.00    3.50    --   66.85 178.00-150.00   64
 14  ω     31.00 100.00   1.00    3.50    --   66.85  63.00-180.00   69
 15  ω     28.00 108.00   1.00   10.00    --  108.00 -21.00 -30.00   80
 16  ω     57.00 103.00   1.00   10.00    --  108.00-104.00 -60.00   46
 17  ω     29.00 151.00   1.00   10.00    --  108.00 -77.00  90.00  122
 18  ω     24.00 155.00   1.00   10.00    --  108.00 -89.00 -30.00  131
 19  ω     15.00  76.00   1.00    1.00    --   25.69 -99.00  30.00   61
 20  ω     -6.00  74.00   1.00    1.00    --   25.69  57.00-150.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0343264000
_diffrn_orient_matrix_UB_12      -0.0125667000
_diffrn_orient_matrix_UB_13      -0.0720497000
_diffrn_orient_matrix_UB_21      0.0979667000
_diffrn_orient_matrix_UB_22      0.0583182000
_diffrn_orient_matrix_UB_23      0.0445115000
_diffrn_orient_matrix_UB_31      0.0496551000
_diffrn_orient_matrix_UB_32      -0.1064616000
_diffrn_orient_matrix_UB_33      0.0329275000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4355
_reflns_number_total             5319
_reflns_odcompleteness_completeness 97.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2553
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C36(H36), C15(H15), C35(H35), C8(H8), C14(H14), C39(H39), C38(H38),
 C18(H18), C29(H29), C12(H12), C5(H5), C23(H23), C10(H10), C30(H30), C1(H1),
 C9(H9), C33(H33), C27(H27), C11(H11), C26(H26), C25(H25), C2(H2), C24(H24),
 C31(H31), C4(H4), C32(H32), C3(H3)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.53539(12) 0.63987(13) 0.69925(10) 0.0259(4) Uani 1 d . . .
N2 N 0.65294(13) 0.26114(14) 0.59832(10) 0.0211(4) Uani 1 d . . .
N3 N 0.70922(14) 0.15169(15) 0.52605(11) 0.0233(4) Uani 1 d . . .
N1 N 0.77400(16) 0.57495(17) 0.34772(12) 0.0290(5) Uani 1 d . . .
C21 C 0.63267(15) 0.15858(17) 0.61759(13) 0.0214(5) Uani 1 d . . .
C28 C 0.57450(17) 0.13856(16) 0.67135(14) 0.0233(5) Uani 1 d . . .
C17 C 0.75595(16) 0.43948(17) 0.52635(13) 0.0230(5) Uani 1 d . . .
H17 H 0.7684 0.4538 0.5795 0.028 Uiso 1 calc . . R
C19 C 0.69693(16) 0.25166(18) 0.54095(13) 0.0222(5) Uani 1 d . . .
C16 C 0.71852(16) 0.33971(17) 0.49552(13) 0.0218(5) Uani 1 d . . .
C20 C 0.66939(16) 0.09238(17) 0.57265(12) 0.0218(5) Uani 1 d . . .
C36 C 0.51113(16) 0.50424(18) 0.60717(13) 0.0235(5) Uani 1 d . . .
H36 H 0.4542 0.5397 0.5760 0.028 Uiso 1 calc . . R
C15 C 0.70190(16) 0.32103(17) 0.41545(13) 0.0230(5) Uani 1 d . . .
H15 H 0.6773 0.2555 0.3939 0.028 Uiso 1 calc . . R
C7 C 0.70006(18) 0.58959(17) 0.27146(14) 0.0256(5) Uani 1 d . . .
C35 C 0.53772(16) 0.40949(18) 0.58153(13) 0.0226(5) Uani 1 d . . .
H35 H 0.4981 0.3805 0.5337 0.027 Uiso 1 calc . . R
C8 C 0.72908(18) 0.59961(19) 0.20516(14) 0.0269(5) Uani 1 d . . .
H8 H 0.7962 0.5960 0.2102 0.032 Uiso 1 calc . . R
C34 C 0.62382(16) 0.35754(16) 0.62741(13) 0.0211(5) Uani 1 d . . .
C6 C 0.84882(18) 0.65358(19) 0.37602(13) 0.0253(5) Uani 1 d . . .
C37 C 0.56907(16) 0.54714(17) 0.67946(13) 0.0218(5) Uani 1 d . . .
C13 C 0.75742(16) 0.49737(19) 0.39821(13) 0.0249(5) Uani 1 d . . .
C14 C 0.72103(17) 0.39738(18) 0.36762(13) 0.0246(5) Uani 1 d . . .
H14 H 0.7097 0.3825 0.3147 0.030 Uiso 1 calc . . R
C39 C 0.68115(17) 0.39889(18) 0.69969(13) 0.0242(5) Uani 1 d . . .
H39 H 0.7378 0.3629 0.7307 0.029 Uiso 1 calc . . R
C38 C 0.65457(16) 0.49410(18) 0.72632(13) 0.0242(5) Uani 1 d . . .
H38 H 0.6934 0.5220 0.7748 0.029 Uiso 1 calc . . R
C18 C 0.77446(17) 0.51691(18) 0.47821(14) 0.0253(5) Uani 1 d . . .
H18 H 0.7985 0.5827 0.4995 0.030 Uiso 1 calc . . R
C22 C 0.67298(17) -0.02448(18) 0.56955(12) 0.0236(5) Uani 1 d . . .
C40 C 0.59578(19) 0.69374(19) 0.76909(15) 0.0292(5) Uani 1 d . . .
H40A H 0.6632 0.7023 0.7684 0.035 Uiso 1 calc . . R
H40B H 0.5986 0.6532 0.8156 0.035 Uiso 1 calc . . R
C29 C 0.47262(19) 0.11925(19) 0.63759(15) 0.0294(5) Uani 1 d . . .
H29 H 0.4425 0.1208 0.5830 0.035 Uiso 1 calc . . R
C12 C 0.59999(19) 0.5968(2) 0.26336(15) 0.0311(6) Uani 1 d . . .
H12 H 0.5807 0.5920 0.3077 0.037 Uiso 1 calc . . R
C5 C 0.83174(18) 0.75743(19) 0.34898(14) 0.0295(5) Uani 1 d . . .
H5 H 0.7697 0.7764 0.3134 0.035 Uiso 1 calc . . R
C23 C 0.74730(18) -0.07233(19) 0.54620(15) 0.0305(5) Uani 1 d . . .
H23 H 0.7933 -0.0305 0.5332 0.037 Uiso 1 calc . . R
C10 C 0.5567(2) 0.6208(2) 0.12344(15) 0.0344(6) Uani 1 d . . .
H10 H 0.5087 0.6312 0.0740 0.041 Uiso 1 calc . . R
C41 C 0.5490(2) 0.8009(2) 0.77086(16) 0.0331(6) Uani 1 d . . .
H41A H 0.5496 0.8417 0.7260 0.050 Uiso 1 calc . . GR
H41B H 0.5864 0.8374 0.8185 0.050 Uiso 1 calc . . GR
H41C H 0.4814 0.7916 0.7693 0.050 Uiso 1 calc . . GR
C30 C 0.41558(19) 0.0977(2) 0.68511(17) 0.0359(6) Uani 1 d . . .
H30 H 0.3478 0.0834 0.6622 0.043 Uiso 1 calc . . R
C1 C 0.94176(19) 0.6268(2) 0.43024(15) 0.0309(6) Uani 1 d . . .
H1 H 0.9546 0.5574 0.4482 0.037 Uiso 1 calc . . R
C9 C 0.6568(2) 0.6150(2) 0.13129(14) 0.0316(6) Uani 1 d . . .
H9 H 0.6758 0.6214 0.0869 0.038 Uiso 1 calc . . R
C33 C 0.61768(19) 0.1392(2) 0.75252(15) 0.0319(6) Uani 1 d . . .
H33 H 0.6856 0.1531 0.7756 0.038 Uiso 1 calc . . R
C27 C 0.6038(2) -0.08922(19) 0.58734(14) 0.0297(5) Uani 1 d . . .
H27 H 0.5534 -0.0587 0.6023 0.036 Uiso 1 calc . . R
C11 C 0.5285(2) 0.6111(2) 0.18981(17) 0.0361(6) Uani 1 d . . .
H11 H 0.4613 0.6141 0.1848 0.043 Uiso 1 calc . . R
C26 C 0.6097(2) -0.1990(2) 0.58289(15) 0.0351(6) Uani 1 d . . .
H26 H 0.5631 -0.2414 0.5947 0.042 Uiso 1 calc . . R
C25 C 0.6844(2) -0.24546(19) 0.56099(15) 0.0331(6) Uani 1 d . . .
H25 H 0.6887 -0.3188 0.5588 0.040 Uiso 1 calc . . R
C2 C 1.01521(19) 0.7039(2) 0.45750(15) 0.0363(6) Uani 1 d . . .
H2 H 1.0762 0.6864 0.4952 0.044 Uiso 1 calc . . R
C24 C 0.75269(19) -0.1822(2) 0.54231(17) 0.0358(6) Uani 1 d . . .
H24 H 0.8026 -0.2133 0.5271 0.043 Uiso 1 calc . . R
C31 C 0.4593(2) 0.0975(2) 0.76622(18) 0.0387(6) Uani 1 d . . .
H31 H 0.4212 0.0829 0.7980 0.046 Uiso 1 calc . . R
C4 C 0.9066(2) 0.8328(2) 0.37477(16) 0.0363(6) Uani 1 d . . .
H4 H 0.8950 0.9015 0.3553 0.044 Uiso 1 calc . . R
C32 C 0.5600(2) 0.1190(3) 0.80002(17) 0.0408(7) Uani 1 d . . .
H32 H 0.5894 0.1201 0.8547 0.049 Uiso 1 calc . . R
C3 C 0.9982(2) 0.8067(2) 0.42905(15) 0.0382(6) Uani 1 d . . .
H3 H 1.0481 0.8575 0.4464 0.046 Uiso 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
O1 C37 1.357(3) . ?
O1 C40 1.432(3) . ?
N2 C21 1.396(3) . ?
N2 C19 1.382(3) . ?
N2 C34 1.440(3) . ?
N3 C19 1.314(3) . ?
N3 C20 1.381(3) . ?
N1 C7 1.432(3) . ?
N1 C6 1.418(3) . ?
N1 C13 1.409(3) . ?
C21 C28 1.492(3) . ?
C21 C20 1.382(3) . ?
C28 C29 1.391(3) . ?
C28 C33 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.407(3) . ?
C17 C18 1.389(3) . ?
C19 C16 1.473(3) . ?
C16 C15 1.400(3) . ?
C20 C22 1.478(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.380(3) . ?
C36 C37 1.393(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.379(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.384(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(3) . ?
C34 C39 1.383(3) . ?
C6 C5 1.391(3) . ?
C6 C1 1.394(3) . ?
C37 C38 1.395(3) . ?
C13 C14 1.404(3) . ?
C13 C18 1.399(3) . ?
C14 H14 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.393(3) . ?
C38 H38 0.9300 . ?
C18 H18 0.9300 . ?
C22 C23 1.400(3) . ?
C22 C27 1.397(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.513(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.384(4) . ?
C10 C11 1.388(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.380(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(4) . ?
C9 H9 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.394(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.393(4) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.384(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(4) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(4) . ?
C32 H32 0.9300 . ?
C3 H3 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
C37 O1 C40 118.66(18) . . ?
C21 N2 C34 125.79(18) . . ?
C19 N2 C21 106.81(18) . . ?
C19 N2 C34 127.12(18) . . ?
C19 N3 C20 106.65(19) . . ?
C6 N1 C7 118.24(19) . . ?
C13 N1 C7 118.64(19) . . ?
C13 N1 C6 121.58(19) . . ?
N2 C21 C28 121.66(19) . . ?
C20 C21 N2 105.36(18) . . ?
C20 C21 C28 132.8(2) . . ?
C29 C28 C21 118.1(2) . . ?
C33 C28 C21 122.6(2) . . ?
C33 C28 C29 119.3(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.7(2) . . ?
N2 C19 C16 125.6(2) . . ?
N3 C19 N2 111.15(19) . . ?
N3 C19 C16 123.0(2) . . ?
C17 C16 C19 125.4(2) . . ?
C15 C16 C17 117.8(2) . . ?
C15 C16 C19 116.8(2) . . ?
N3 C20 C21 109.96(19) . . ?
N3 C20 C22 119.5(2) . . ?
C21 C20 C22 130.6(2) . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.45(19) . . ?
C37 C36 H36 119.8 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
C8 C7 N1 119.9(2) . . ?
C12 C7 N1 120.4(2) . . ?
C12 C7 C8 119.7(2) . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C34 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C35 C34 N2 119.15(19) . . ?
C39 C34 N2 120.68(19) . . ?
C39 C34 C35 120.2(2) . . ?
C5 C6 N1 120.9(2) . . ?
C5 C6 C1 119.1(2) . . ?
C1 C6 N1 120.1(2) . . ?
O1 C37 C36 115.49(19) . . ?
O1 C37 C38 124.6(2) . . ?
C36 C37 C38 119.9(2) . . ?
C14 C13 N1 119.5(2) . . ?
C18 C13 N1 122.2(2) . . ?
C18 C13 C14 118.3(2) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C34 C39 H39 119.8 . . ?
C34 C39 C38 120.5(2) . . ?
C38 C39 H39 119.8 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(2) . . ?
C39 C38 H38 120.4 . . ?
C17 C18 C13 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C23 C22 C20 118.8(2) . . ?
C27 C22 C20 122.6(2) . . ?
C27 C22 C23 118.6(2) . . ?
O1 C40 H40A 110.1 . . ?
O1 C40 H40B 110.1 . . ?
O1 C40 C41 107.8(2) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 119.9(2) . . ?
C2 C1 H1 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C28 C33 H33 119.9 . . ?
C28 C33 C32 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C26 C25 H25 120.2 . . ?
C26 C25 C24 119.7(2) . . ?
C24 C25 H25 120.2 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(2) . . ?
C32 C31 H31 120.1 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C37 C38 C39 179.6(2) . . . . ?
N2 C21 C28 C29 96.1(3) . . . . ?
N2 C21 C28 C33 -83.5(3) . . . . ?
N2 C21 C20 N3 -1.1(2) . . . . ?
N2 C21 C20 C22 177.6(2) . . . . ?
N2 C19 C16 C17 40.7(3) . . . . ?
N2 C19 C16 C15 -140.5(2) . . . . ?
N2 C34 C39 C38 177.74(19) . . . . ?
N3 C19 C16 C17 -145.9(2) . . . . ?
N3 C19 C16 C15 32.8(3) . . . . ?
N3 C20 C22 C23 25.0(3) . . . . ?
N3 C20 C22 C27 -153.6(2) . . . . ?
N1 C7 C8 C9 -179.3(2) . . . . ?
N1 C7 C12 C11 179.9(2) . . . . ?
N1 C6 C5 C4 -177.6(2) . . . . ?
N1 C6 C1 C2 179.6(2) . . . . ?
N1 C13 C14 C15 -178.4(2) . . . . ?
N1 C13 C18 C17 179.0(2) . . . . ?
C21 N2 C19 N3 -2.8(2) . . . . ?
C21 N2 C19 C16 171.2(2) . . . . ?
C21 N2 C34 C35 -97.0(3) . . . . ?
C21 N2 C34 C39 83.7(3) . . . . ?
C21 C28 C29 C30 178.5(2) . . . . ?
C21 C28 C33 C32 -179.4(2) . . . . ?
C21 C20 C22 C23 -153.6(2) . . . . ?
C21 C20 C22 C27 27.8(4) . . . . ?
C28 C21 C20 N3 173.4(2) . . . . ?
C28 C21 C20 C22 -7.9(4) . . . . ?
C28 C29 C30 C31 1.3(4) . . . . ?
C28 C33 C32 C31 0.5(4) . . . . ?
C17 C16 C15 C14 -0.2(3) . . . . ?
C19 N2 C21 C28 -173.01(19) . . . . ?
C19 N2 C21 C20 2.3(2) . . . . ?
C19 N2 C34 C35 76.2(3) . . . . ?
C19 N2 C34 C39 -103.1(3) . . . . ?
C19 N3 C20 C21 -0.5(2) . . . . ?
C19 N3 C20 C22 -179.39(19) . . . . ?
C19 C16 C15 C14 -179.0(2) . . . . ?
C16 C17 C18 C13 -0.7(3) . . . . ?
C16 C15 C14 C13 -0.5(3) . . . . ?
C20 N3 C19 N2 2.0(2) . . . . ?
C20 N3 C19 C16 -172.16(19) . . . . ?
C20 C21 C28 C29 -77.8(3) . . . . ?
C20 C21 C28 C33 102.6(3) . . . . ?
C20 C22 C23 C24 -179.8(2) . . . . ?
C20 C22 C27 C26 179.4(2) . . . . ?
C36 C35 C34 N2 -177.33(19) . . . . ?
C36 C35 C34 C39 2.0(3) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C7 N1 C6 C5 25.1(3) . . . . ?
C7 N1 C6 C1 -153.4(2) . . . . ?
C7 N1 C13 C14 44.0(3) . . . . ?
C7 N1 C13 C18 -134.9(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C7 C12 C11 C10 -1.5(4) . . . . ?
C35 C36 C37 O1 -179.24(19) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C35 C34 C39 C38 -1.6(3) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
C34 N2 C21 C28 1.3(3) . . . . ?
C34 N2 C21 C20 176.60(19) . . . . ?
C34 N2 C19 N3 -176.98(19) . . . . ?
C34 N2 C19 C16 -3.0(4) . . . . ?
C34 C39 C38 C37 0.4(3) . . . . ?
C6 N1 C7 C8 58.8(3) . . . . ?
C6 N1 C7 C12 -119.4(3) . . . . ?
C6 N1 C13 C14 -150.4(2) . . . . ?
C6 N1 C13 C18 30.7(3) . . . . ?
C6 C5 C4 C3 -1.7(4) . . . . ?
C6 C1 C2 C3 -2.4(4) . . . . ?
C37 O1 C40 C41 171.87(19) . . . . ?
C37 C36 C35 C34 -1.2(3) . . . . ?
C13 N1 C7 C8 -135.1(2) . . . . ?
C13 N1 C7 C12 46.7(3) . . . . ?
C13 N1 C6 C5 -140.5(2) . . . . ?
C13 N1 C6 C1 41.0(3) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C18 C17 C16 C19 179.5(2) . . . . ?
C18 C17 C16 C15 0.8(3) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C22 C27 C26 C25 0.2(4) . . . . ?
C40 O1 C37 C36 -174.3(2) . . . . ?
C40 O1 C37 C38 6.5(3) . . . . ?
C29 C28 C33 C32 1.0(4) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
C5 C6 C1 C2 1.1(4) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C23 C22 C27 C26 0.9(4) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C1 C6 C5 C4 0.9(4) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C33 C28 C29 C30 -1.9(4) . . . . ?
C27 C22 C23 C24 -1.1(3) . . . . ?
C27 C26 C25 C24 -0.9(4) . . . . ?
C11 C10 C9 C8 -0.1(4) . . . . ?
C26 C25 C24 C23 0.6(4) . . . . ?

_olex2_date_sample_data_collection 2018-09-25
_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 2.758
_oxdiff_exptl_absorpt_empirical_full_min 0.546

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM:MeOH'
####################################################################### 
# 
# 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_dt313_rt_cu
_database_code_depnum_ccdc_archive 'CCDC 1897655'
loop_
_audit_author_name
_audit_author_address
'Diksha Thakur'
;IIT Mandi
India
;
_audit_update_record             
;
2019-02-17 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-29
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        DT313
_chemical_formula_moiety         'C43 H37 N3 O'
_chemical_formula_sum            'C43 H37 N3 O'
_chemical_formula_weight         611.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C86 H74 N6 O2'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.1410(7)
_cell_length_b                   12.4994(8)
_cell_length_c                   15.4396(10)
_cell_angle_alpha                95.664(5)
_cell_angle_beta                 103.464(6)
_cell_angle_gamma                112.004(6)
_cell_volume                     1726.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.9400
_cell_measurement_theta_min      3.0170
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 1 0.0353
0 8 -1 0.0353
-6 3 7 0.2260
0 -4 -7 0.0147
4 -7 -3 0.1188
6 -1 0 0.1958
0 6 -7 0.0264
-1 -7 2 0.0302
0 -5 8 0.0384
0 2 9 0.0395
0 0 -10 0.0100

_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -8.0000 1.0000 -0.1422 -0.3562 0.9990
-0.0000 8.0000 -1.0000 0.1422 0.3562 -0.9990
-6.0000 3.0000 7.0000 0.2019 0.9881 0.2869
0.0000 -4.0000 -7.0000 -0.8165 -0.4100 0.4046
4.0000 -7.0000 -3.0000 -0.1200 -0.8492 0.4463
6.0000 -1.0000 0.0000 0.5542 -0.6749 -0.4449
-0.0000 6.0000 -7.0000 -0.5145 0.0739 -0.8284
-1.0000 -7.0000 2.0000 -0.1100 -0.1725 0.9831
0.0000 -5.0000 8.0000 0.6441 0.0054 0.7178
-0.0000 2.0000 9.0000 0.9549 0.3750 -0.1327
0.0000 -0.0000 -10.0000 -0.9939 -0.3092 -0.1266

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10480
_diffrn_reflns_theta_full        66.86
_diffrn_reflns_theta_max         66.86
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  40.00   1.00    1.00    --   25.69  57.00-120.00   30
  2  ω     44.00 101.00   1.00    1.00    --   25.69  57.00-120.00   57
  3  ω    112.00 147.00   1.00    4.00    --   66.85 111.00-150.00   35
  4  ω    101.00 149.00   1.00    4.00    --   66.85 111.00 -60.00   48
  5  ω    137.00 169.00   1.00   15.00    --  108.00 104.00 -60.00   32
  6  ω    103.00 171.00   1.00   15.00    --  108.00 104.00 -30.00   68
  7  ω    102.00 128.00   1.00   15.00    --  108.00 104.00 -60.00   26
  8  ω     97.00 122.00   1.00    4.00    --   66.85 121.00-120.00   25
  9  ω     92.00 177.00   1.00   15.00    --  108.00 138.00-150.00   85
 10  ω     81.00 126.00   1.00   15.00    --  108.00  65.00  60.00   45
 11  ω    104.00 149.00   1.00    4.00    --   66.85 111.00 120.00   45
 12  ω     40.00 173.00   1.00   15.00    --  108.00  21.00 -60.00  133
 13  ω     76.00 148.00   1.00   15.00    --  108.00 -43.00  30.00   72
 14  ω    125.00 154.00   1.00   15.00    --  108.00 -85.00 139.93   29
 15  ω     65.00 120.00   1.00   15.00    --  108.00-121.00 155.00   55
 16  ω     41.00 117.00   1.00   15.00    --  108.00 -85.00 139.93   76
 17  ω     30.00  58.00   1.00   15.00    --  108.00 -43.00  30.00   28
 18  ω     45.00 147.00   1.00   15.00    --  108.00 -89.00 -60.00  102
 19  ω     43.00 173.00   1.00   15.00    --  108.00 -32.00-120.00  130
 20  ω     32.00 104.00   1.00    4.00    --   66.85  63.00  60.00   72
 21  ω     57.00 148.00   1.00    4.00    --   66.85 178.00-120.00   91
 22  ω    -10.00  97.00   1.00    1.00    --   25.69  57.00   0.00  107
 23  ω      6.00  95.00   1.00    4.00    --   66.85 -50.00-150.00   89
 24  ω     31.00 144.00   1.00   15.00    --  108.00 -65.00 -90.00  113
 25  ω     30.00 113.00   1.00   15.00    --  108.00-104.00 -90.00   83
 26  ω     12.00 109.00   1.00    4.00    --   66.85-111.00-120.00   97
 27  ω    -10.00 153.00   1.00    4.00    --   66.85   0.00  30.00  163
 28  ω     26.00  61.00   1.00   15.00    --  108.00-121.00 155.00   35
 29  ω    -13.00  96.00   1.00    1.00    --   25.69  57.00 150.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0974037000
_diffrn_orient_matrix_UB_12      0.0302028000
_diffrn_orient_matrix_UB_13      0.0993886000
_diffrn_orient_matrix_UB_21      -0.1044144000
_diffrn_orient_matrix_UB_22      0.0483954000
_diffrn_orient_matrix_UB_23      0.0309176000
_diffrn_orient_matrix_UB_31      -0.0946961000
_diffrn_orient_matrix_UB_32      -0.1232960000
_diffrn_orient_matrix_UB_33      0.0126590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4707
_reflns_number_total             6057
_reflns_odcompleteness_completeness 98.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0933P)²+0.2168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1757
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C18(H18), C35(H35), C39(H39), C38(H38), C20(H20),
 C36(H36), C1(H1), C14(H14), C10(H10), C13(H13), C5(H5), C27(H27), C2(H2),
 C12(H12), C33(H33), C11(H11), C3(H3), C4(H4), C23(H23), C32(H32), C29(H29),
 C26(H26), C24(H24), C25(H25), C31(H31), C30(H30)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.71719(16) 0.84034(16) 0.75766(12) 0.0737(4) Uani 1 d . . .
N2 N 0.10723(15) 0.67387(14) 0.59981(10) 0.0507(4) Uani 1 d . . .
N1 N -0.13676(16) 0.58890(14) 0.57360(10) 0.0511(4) Uani 1 d . . .
N3 N 0.0101(2) 0.34257(19) 0.91080(13) 0.0707(5) Uani 1 d . . .
C8 C -0.10484(19) 0.66404(16) 0.51435(12) 0.0496(4) Uani 1 d . . .
C15 C -0.00834(19) 0.59661(17) 0.62428(12) 0.0499(4) Uani 1 d . . .
C7 C 0.0460(2) 0.71836(17) 0.52951(13) 0.0512(4) Uani 1 d . . .
C16 C 0.0048(2) 0.53290(17) 0.69872(13) 0.0519(4) Uani 1 d . . .
C9 C -0.2271(2) 0.67390(17) 0.44659(13) 0.0519(4) Uani 1 d . . .
C34 C 0.26418(18) 0.71286(16) 0.64210(12) 0.0493(4) Uani 1 d . . .
C37 C 0.5681(2) 0.79311(18) 0.71722(14) 0.0553(4) Uani 1 d . . .
C6 C 0.14244(19) 0.81158(18) 0.49228(13) 0.0537(4) Uani 1 d . . .
C17 C -0.1029(2) 0.50926(18) 0.74473(13) 0.0537(4) Uani 1 d . . .
H17 H -0.1775 0.5360 0.7283 0.064 Uiso 1 calc . . R
C21 C 0.1138(2) 0.4907(2) 0.72535(15) 0.0610(5) Uani 1 d . . .
H21 H 0.1874 0.5052 0.6962 0.073 Uiso 1 calc . . R
C18 C -0.1018(2) 0.44760(19) 0.81364(13) 0.0575(5) Uani 1 d . . .
H18 H -0.1749 0.4337 0.8432 0.069 Uiso 1 calc . . R
C35 C 0.3364(2) 0.8011(2) 0.71834(15) 0.0628(5) Uani 1 d . . .
H35 H 0.2830 0.8343 0.7444 0.075 Uiso 1 calc . . R
C22 C -0.1236(3) 0.27845(19) 0.93070(15) 0.0644(5) Uani 1 d . . .
C19 C 0.0077(2) 0.40565(19) 0.83975(13) 0.0586(5) Uani 1 d . . .
C39 C 0.3436(2) 0.6635(2) 0.60404(16) 0.0633(5) Uani 1 d . . .
H39 H 0.2950 0.6031 0.5525 0.076 Uiso 1 calc . . R
C38 C 0.4948(2) 0.7034(2) 0.64220(17) 0.0681(6) Uani 1 d . . .
H38 H 0.5476 0.6689 0.6167 0.082 Uiso 1 calc . . R
C20 C 0.1153(2) 0.4279(2) 0.79404(15) 0.0660(5) Uani 1 d . . .
H20 H 0.1891 0.4002 0.8099 0.079 Uiso 1 calc . . R
C36 C 0.4880(2) 0.8410(2) 0.75676(16) 0.0671(5) Uani 1 d . . .
H36 H 0.5362 0.9000 0.8091 0.080 Uiso 1 calc . . R
C1 C 0.2184(2) 0.7857(2) 0.43493(16) 0.0691(6) Uani 1 d . . .
H1 H 0.2063 0.7084 0.4177 0.083 Uiso 1 calc . . R
C14 C -0.3710(2) 0.6205(2) 0.45282(15) 0.0604(5) Uani 1 d . . .
H14 H -0.3872 0.5809 0.4998 0.073 Uiso 1 calc . . R
C10 C -0.2074(2) 0.7311(2) 0.37531(15) 0.0698(6) Uani 1 d . . .
H10 H -0.1125 0.7675 0.3692 0.084 Uiso 1 calc . . R
C28 C 0.1487(3) 0.3610(3) 0.97315(15) 0.0716(6) Uani 1 d . . .
C13 C -0.4908(2) 0.6250(2) 0.39075(17) 0.0729(6) Uani 1 d . . .
H13 H -0.5860 0.5891 0.3965 0.088 Uiso 1 calc . . R
C5 C 0.1615(3) 0.9271(2) 0.51589(19) 0.0763(6) Uani 1 d . . .
H5 H 0.1107 0.9458 0.5537 0.092 Uiso 1 calc . . R
C27 C -0.1319(3) 0.2855(2) 1.01870(18) 0.0780(6) Uani 1 d . . .
H27 H -0.0472 0.3308 1.0668 0.094 Uiso 1 calc . . R
C2 C 0.3118(3) 0.8751(3) 0.40358(18) 0.0872(8) Uani 1 d . . .
H2 H 0.3628 0.8574 0.3654 0.105 Uiso 1 calc . . R
C12 C -0.4690(3) 0.6825(3) 0.32087(17) 0.0807(7) Uani 1 d . . .
H12 H -0.5490 0.6861 0.2792 0.097 Uiso 1 calc . . R
C33 C 0.2608(3) 0.4724(3) 1.00787(17) 0.0807(7) Uani 1 d . . .
H33 H 0.2483 0.5373 0.9891 0.097 Uiso 1 calc . . R
C11 C -0.3278(3) 0.7347(3) 0.31289(18) 0.0850(8) Uani 1 d . . .
H11 H -0.3128 0.7730 0.2651 0.102 Uiso 1 calc . . R
C3 C 0.3305(3) 0.9889(3) 0.4279(2) 0.0939(9) Uani 1 d . . .
H3 H 0.3939 1.0485 0.4065 0.113 Uiso 1 calc . . R
C4 C 0.2552(4) 1.0148(3) 0.4838(2) 0.0972(9) Uani 1 d . . .
H4 H 0.2674 1.0923 0.5003 0.117 Uiso 1 calc . . R
C40 C 0.8043(3) 0.7956(3) 0.7169(3) 0.0966(9) Uani 1 d . . .
H40A H 0.7998 0.8138 0.6569 0.116 Uiso 1 calc . . R
H40B H 0.7660 0.7106 0.7105 0.116 Uiso 1 calc . . R
C23 C -0.2514(3) 0.2077(3) 0.8607(2) 0.0901(8) Uani 1 d . . .
H23 H -0.2479 0.1985 0.8008 0.108 Uiso 1 calc . . R
C32 C 0.3920(3) 0.4877(4) 1.0707(2) 0.1085(12) Uani 1 d . . .
H32 H 0.4674 0.5630 1.0937 0.130 Uiso 1 calc . . R
C29 C 0.1688(4) 0.2646(4) 1.0012(2) 0.1037(10) Uani 1 d . . .
H29 H 0.0946 0.1888 0.9780 0.124 Uiso 1 calc . . R
C26 C -0.2648(4) 0.2260(4) 1.0361(3) 0.1104(11) Uani 1 d . . .
H26 H -0.2684 0.2310 1.0959 0.132 Uiso 1 calc . . R
C24 C -0.3842(4) 0.1507(3) 0.8802(3) 0.1129(12) Uani 1 d . . .
H24 H -0.4701 0.1055 0.8329 0.135 Uiso 1 calc . . R
C25 C -0.3904(4) 0.1602(4) 0.9674(4) 0.1234(14) Uani 1 d . . .
H25 H -0.4799 0.1218 0.9798 0.148 Uiso 1 calc . . R
C31 C 0.4115(5) 0.3931(6) 1.0991(3) 0.142(2) Uani 1 d . . .
H31 H 0.4992 0.4037 1.1418 0.170 Uiso 1 calc . . R
C41 C 0.9609(3) 0.8517(4) 0.7767(4) 0.1351(16) Uani 1 d . . .
H41A H 0.9630 0.8292 0.8352 0.162 Uiso 1 calc . . R
H41B H 1.0197 0.8201 0.7499 0.162 Uiso 1 calc . . R
C30 C 0.3011(6) 0.2829(5) 1.0641(3) 0.1384(18) Uani 1 d . . .
H30 H 0.3150 0.2185 1.0830 0.166 Uiso 1 calc . . R
C42 C 1.0310(5) 0.9790(5) 0.7919(5) 0.203(3) Uani 1 d . . .
H42A H 0.9760 1.0117 0.8216 0.244 Uiso 1 calc . . R
H42B H 1.0269 1.0026 0.7337 0.244 Uiso 1 calc . . R
C43 C 1.1914(5) 1.0288(6) 0.8500(5) 0.211(3) Uani 1 d . . .
H43A H 1.2500 1.0086 0.8162 0.317 Uiso 1 calc . . GR
H43B H 1.1975 0.9964 0.9039 0.317 Uiso 1 calc . . GR
H43C H 1.2284 1.1130 0.8669 0.317 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C37 1.357(2) . ?
O1 C40 1.431(3) . ?
N2 C15 1.371(2) . ?
N2 C7 1.392(2) . ?
N2 C34 1.438(2) . ?
N1 C8 1.380(2) . ?
N1 C15 1.317(2) . ?
N3 C22 1.416(3) . ?
N3 C19 1.414(3) . ?
N3 C28 1.427(3) . ?
C8 C7 1.370(2) . ?
C8 C9 1.477(2) . ?
C15 C16 1.470(3) . ?
C7 C6 1.478(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.392(3) . ?
C9 C14 1.390(3) . ?
C9 C10 1.383(3) . ?
C34 C35 1.369(3) . ?
C34 C39 1.377(3) . ?
C37 C38 1.368(3) . ?
C37 C36 1.384(3) . ?
C6 C1 1.389(3) . ?
C6 C5 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(3) . ?
C22 C27 1.377(3) . ?
C22 C23 1.389(4) . ?
C19 C20 1.391(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.377(3) . ?
C38 H38 0.9300 . ?
C20 H20 0.9300 . ?
C36 H36 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.381(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(3) . ?
C28 C33 1.379(4) . ?
C28 C29 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.369(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.378(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.374(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.385(4) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.490(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.367(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.356(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(6) . ?
C25 H25 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.363(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.446(7) . ?
C30 H30 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.513(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 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
C37 O1 C40 117.52(19) . . ?
C15 N2 C7 107.23(14) . . ?
C15 N2 C34 128.13(15) . . ?
C7 N2 C34 124.42(15) . . ?
C15 N1 C8 106.60(14) . . ?
C22 N3 C19 119.92(18) . . ?
C22 N3 C28 119.09(18) . . ?
C19 N3 C28 119.94(18) . . ?
N1 C8 C9 119.88(15) . . ?
C7 C8 N1 109.97(15) . . ?
C7 C8 C9 130.14(17) . . ?
N2 C15 C16 126.08(16) . . ?
N1 C15 N2 110.78(16) . . ?
N1 C15 C16 123.10(16) . . ?
N2 C7 C6 120.74(15) . . ?
C8 C7 N2 105.42(15) . . ?
C8 C7 C6 133.68(17) . . ?
C17 C16 C15 117.77(17) . . ?
C17 C16 C21 117.02(17) . . ?
C21 C16 C15 125.17(17) . . ?
C14 C9 C8 118.71(17) . . ?
C10 C9 C8 123.67(17) . . ?
C10 C9 C14 117.61(18) . . ?
C35 C34 N2 120.68(17) . . ?
C35 C34 C39 119.59(17) . . ?
C39 C34 N2 119.70(17) . . ?
O1 C37 C38 124.72(19) . . ?
O1 C37 C36 115.95(19) . . ?
C38 C37 C36 119.33(18) . . ?
C1 C6 C7 121.0(2) . . ?
C5 C6 C7 120.33(19) . . ?
C5 C6 C1 118.7(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.84(18) . . ?
C18 C17 H17 119.1 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.63(18) . . ?
C20 C21 H21 119.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.72(18) . . ?
C19 C18 H18 119.6 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.42(19) . . ?
C36 C35 H35 119.8 . . ?
C27 C22 N3 121.6(2) . . ?
C27 C22 C23 118.3(2) . . ?
C23 C22 N3 120.1(2) . . ?
C18 C19 N3 121.12(18) . . ?
C20 C19 N3 120.81(19) . . ?
C20 C19 C18 118.07(18) . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C37 C38 C39 120.68(19) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C21 C20 C19 120.71(19) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C6 C1 H1 120.1 . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 H1 120.1 . . ?
C9 C14 H14 119.2 . . ?
C9 C14 C13 121.6(2) . . ?
C13 C14 H14 119.2 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C33 C28 N3 121.5(2) . . ?
C33 C28 C29 119.5(3) . . ?
C29 C28 N3 119.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C28 C33 H33 119.9 . . ?
C28 C33 C32 120.1(3) . . ?
C32 C33 H33 119.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
O1 C40 H40A 110.0 . . ?
O1 C40 H40B 110.0 . . ?
O1 C40 C41 108.3(3) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.7 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C32 C31 H31 120.3 . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 H31 120.3 . . ?
C40 C41 H41A 108.4 . . ?
C40 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 C40 115.5(4) . . ?
C42 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C41 C42 C43 112.3(6) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C37 C38 C39 -177.9(2) . . . . ?
O1 C37 C36 C35 177.8(2) . . . . ?
O1 C40 C41 C42 -59.5(6) . . . . ?
N2 C15 C16 C17 147.5(2) . . . . ?
N2 C15 C16 C21 -34.7(3) . . . . ?
N2 C7 C6 C1 75.3(3) . . . . ?
N2 C7 C6 C5 -103.1(2) . . . . ?
N2 C34 C35 C36 -177.68(19) . . . . ?
N2 C34 C39 C38 177.6(2) . . . . ?
N1 C8 C7 N2 0.5(2) . . . . ?
N1 C8 C7 C6 -174.8(2) . . . . ?
N1 C8 C9 C14 9.5(3) . . . . ?
N1 C8 C9 C10 -168.8(2) . . . . ?
N1 C15 C16 C17 -30.0(3) . . . . ?
N1 C15 C16 C21 147.8(2) . . . . ?
N3 C22 C27 C26 177.4(3) . . . . ?
N3 C22 C23 C24 -176.1(3) . . . . ?
N3 C19 C20 C21 -179.3(2) . . . . ?
N3 C28 C33 C32 177.7(2) . . . . ?
N3 C28 C29 C30 -177.7(3) . . . . ?
C8 N1 C15 N2 -0.5(2) . . . . ?
C8 N1 C15 C16 177.40(18) . . . . ?
C8 C7 C6 C1 -110.0(3) . . . . ?
C8 C7 C6 C5 71.6(3) . . . . ?
C8 C9 C14 C13 -179.1(2) . . . . ?
C8 C9 C10 C11 178.5(2) . . . . ?
C15 N2 C7 C8 -0.7(2) . . . . ?
C15 N2 C7 C6 175.28(18) . . . . ?
C15 N2 C34 C35 -81.4(3) . . . . ?
C15 N2 C34 C39 100.5(2) . . . . ?
C15 N1 C8 C7 0.0(2) . . . . ?
C15 N1 C8 C9 178.90(17) . . . . ?
C15 C16 C17 C18 178.32(18) . . . . ?
C15 C16 C21 C20 -177.7(2) . . . . ?
C7 N2 C15 N1 0.8(2) . . . . ?
C7 N2 C15 C16 -177.02(18) . . . . ?
C7 N2 C34 C35 92.4(2) . . . . ?
C7 N2 C34 C39 -85.7(2) . . . . ?
C7 C8 C9 C14 -171.8(2) . . . . ?
C7 C8 C9 C10 9.8(3) . . . . ?
C7 C6 C1 C2 -177.8(2) . . . . ?
C7 C6 C5 C4 177.8(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C21 C20 C19 -0.6(4) . . . . ?
C9 C8 C7 N2 -178.31(19) . . . . ?
C9 C8 C7 C6 6.4(4) . . . . ?
C9 C14 C13 C12 0.4(4) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C34 N2 C15 N1 175.40(17) . . . . ?
C34 N2 C15 C16 -2.4(3) . . . . ?
C34 N2 C7 C8 -175.62(17) . . . . ?
C34 N2 C7 C6 0.4(3) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
C34 C39 C38 C37 -0.9(4) . . . . ?
C37 O1 C40 C41 -175.0(3) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C6 C5 C4 C3 0.2(5) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C18 C19 N3 179.7(2) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C35 C34 C39 C38 -0.5(3) . . . . ?
C22 N3 C19 C18 26.7(3) . . . . ?
C22 N3 C19 C20 -153.5(2) . . . . ?
C22 N3 C28 C33 -126.3(2) . . . . ?
C22 N3 C28 C29 51.9(3) . . . . ?
C22 C27 C26 C25 -0.6(5) . . . . ?
C22 C23 C24 C25 -2.1(5) . . . . ?
C19 N3 C22 C27 -133.8(2) . . . . ?
C19 N3 C22 C23 45.1(3) . . . . ?
C19 N3 C28 C33 42.0(3) . . . . ?
C19 N3 C28 C29 -139.8(3) . . . . ?
C39 C34 C35 C36 0.4(3) . . . . ?
C38 C37 C36 C35 -2.4(4) . . . . ?
C36 C37 C38 C39 2.3(4) . . . . ?
C1 C6 C5 C4 -0.6(4) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C14 C9 C10 C11 0.2(4) . . . . ?
C14 C13 C12 C11 0.3(4) . . . . ?
C10 C9 C14 C13 -0.6(3) . . . . ?
C28 N3 C22 C27 34.5(3) . . . . ?
C28 N3 C22 C23 -146.5(3) . . . . ?
C28 N3 C19 C18 -141.5(2) . . . . ?
C28 N3 C19 C20 38.3(3) . . . . ?
C28 C33 C32 C31 -0.2(5) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C13 C12 C11 C10 -0.8(5) . . . . ?
C5 C6 C1 C2 0.7(3) . . . . ?
C27 C22 C23 C24 2.9(4) . . . . ?
C27 C26 C25 C24 1.5(6) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C33 C28 C29 C30 0.5(5) . . . . ?
C33 C32 C31 C30 0.8(6) . . . . ?
C40 O1 C37 C38 2.2(3) . . . . ?
C40 O1 C37 C36 -178.0(2) . . . . ?
C40 C41 C42 C43 -177.7(5) . . . . ?
C23 C22 C27 C26 -1.6(4) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C32 C31 C30 C29 -0.7(7) . . . . ?
C29 C28 C33 C32 -0.4(4) . . . . ?

_olex2_date_sample_data_collection 2018-06-21
_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 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.755

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM;MeOH'
####################################################################### 
# 
# 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_dg321_lt_cu
_database_code_depnum_ccdc_archive 'CCDC 1897657'
loop_
_audit_author_name
_audit_author_address
'Diksha Thakur'
;IIT Mandi
India
;
_audit_update_record             
;
2019-02-17 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        DT321
_chemical_formula_moiety         'C42 H35 N3 O'
_chemical_formula_sum            'C42 H35 N3 O'
_chemical_formula_weight         597.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H70 N6 O2'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.1569(7)
_cell_length_b                   12.0507(10)
_cell_length_c                   15.4796(7)
_cell_angle_alpha                69.073(6)
_cell_angle_beta                 75.218(5)
_cell_angle_gamma                65.857(7)
_cell_volume                     1601.61(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4219
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      66.8790
_cell_measurement_theta_min      4.1850
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 -10 0.0771
0 3 10 0.0771
6 6 0 0.1291
1 7 0 0.0625
5 -2 1 0.1042
-1 3 -7 0.0656
-1 6 2 0.0653
-6 1 -1 0.1080
-2 -8 -1 0.0447
1 -6 0 0.0346
0 1 -9 0.0706
-1 6 -3 0.0553
-1 -3 7 0.0672

_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.098
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0036 -2.9979 -9.9931 0.0269 -0.0220 -1.0361
0.0036 2.9979 9.9931 -0.0269 0.0220 1.0361
6.0000 6.0024 -0.0027 -0.2959 1.0160 -0.2014
0.9973 7.0000 -0.0025 -0.8940 0.3920 0.0502
5.0036 -1.9977 0.9996 0.7783 0.5779 -0.1662
-1.0052 3.0006 -6.9968 -0.7906 0.0417 -0.6065
-1.0021 5.9988 1.9969 -0.8570 0.0726 0.3302
-6.0036 0.9973 -0.9991 -0.7290 -0.7472 0.1998
-1.9978 -8.0002 -0.9965 0.9037 -0.5524 -0.1161
1.0031 -5.9991 0.0019 0.9361 -0.0905 -0.1314
-0.0049 1.0016 -8.9950 -0.4967 0.1175 -0.8808
-1.0046 5.9997 -3.0002 -1.0547 0.1173 -0.1669
-0.9956 -3.0016 6.9970 0.6077 -0.3061 0.7016

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9551
_diffrn_reflns_theta_full        66.89
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         4.20
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  90.00   1.00    1.00    --   25.57  57.00   0.00   98
  2  ω     78.00 142.00   1.00    1.50    --   66.78  61.00 -30.00   64
  3  ω    102.00 150.00   1.00    1.50    --   66.78 111.00  30.00   48
  4  ω    103.00 147.00   1.00    1.50    --   66.78 111.00  90.00   44
  5  ω     79.00 146.00   1.00    1.50    --   66.78 178.00 120.00   67
  6  ω     67.00 144.00   1.00    1.50    --   66.78 178.00 -90.00   77
  7  ω    111.00 149.00   1.00    1.50    --   66.78 111.00-120.00   38
  8  ω     98.00 124.00   1.00    1.50    --   66.78  61.00-120.00   26
  9  ω    105.00 145.00   1.00    7.50    --  108.00  11.00 -30.00   40
 10  ω    130.00 177.00   1.00    7.50    --  108.00 -21.00   0.00   47
 11  ω    140.00 171.00   1.00    7.50    --  108.00 -32.00 -90.00   31
 12  ω     94.00 119.00   1.00    7.50    --  108.00 -32.00 -90.00   25
 13  ω     83.00 129.00   1.00    7.50    --  108.00 -65.00-150.00   46
 14  ω     69.00 102.00   1.00    7.50    --  108.00  11.00 -30.00   33
 15  ω     59.00 127.00   1.00    7.50    --  108.00 -54.00   0.00   68
 16  ω     53.00  79.00   1.00    1.50    --   66.78 -77.00 150.00   26
 17  ω     84.00 144.00   1.00    7.50    --  108.00 -43.00 150.00   60
 18  ω    116.00 151.00   1.00    7.50    --  108.00 -77.00 150.00   35
 19  ω     37.00 141.00   1.00    1.50    --   66.78  61.00  30.00  104
 20  ω     51.00 150.00   1.00    7.50    --  108.00  32.00-150.00   99
 21  ω     32.00  66.00   1.00    1.50    --   66.78  61.00-120.00   34
 22  ω     32.00  57.00   1.00    1.50    --   66.78  61.00 -30.00   25
 23  ω     31.00  65.00   1.00    7.50    --  108.00  11.00 -30.00   34
 24  ω     27.00 127.00   1.00    7.50    --  108.00 -21.00   0.00  100
 25  ω     60.00 122.00   1.00    7.50    --  108.00-125.00-166.99   62
 26  ω     33.00 141.00   1.00    7.50    --  108.00 -77.00  30.00  108
 27  ω     37.00 101.00   1.00    7.50    --  108.00 -77.00 150.00   64
 28  ω     34.00  69.00   1.00    7.50    --  108.00 -43.00 150.00   35
 29  ω     28.00 119.00   1.00    7.50    --  108.00-122.00  53.80   91
 30  ω     23.00 135.00   1.00    7.50    --  108.00 -89.00-120.00  112
 31  ω     30.00 142.00   1.00    1.50    --   66.78  61.00  90.00  112
 32  ω     26.00  82.00   1.00    7.50    --  108.00 -32.00 -90.00   56
 33  ω    -11.00 100.00   1.00    1.00    --   25.57  57.00-120.00  111
 34  ω    -14.00  74.00   1.00    1.00    --   25.57  77.00 120.00   88
 35  ω    -16.00  19.00   1.00    1.50    --   66.78 -77.00 150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0914813000
_diffrn_orient_matrix_UB_12      -0.1407291000
_diffrn_orient_matrix_UB_13      0.0394968000
_diffrn_orient_matrix_UB_21      0.1321404000
_diffrn_orient_matrix_UB_22      0.0371761000
_diffrn_orient_matrix_UB_23      -0.0089995000
_diffrn_orient_matrix_UB_31      -0.0475122000
_diffrn_orient_matrix_UB_32      0.0139833000
_diffrn_orient_matrix_UB_33      0.0995039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4602
_reflns_number_total             5503
_reflns_odcompleteness_completeness 96.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1994P)²+0.0153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2591
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C40(H40A,H40B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C18(H18), C38(H38), C39(H39), C17(H17), C15(H15), C27(H27),
 C23(H23), C35(H35), C29(H29), C14(H14), C26(H26), C12(H12), C1(H1), C24(H24),
 C33(H33), C5(H5), C25(H25), C2(H2), C8(H8), C30(H30), C31(H31), C3(H3),
 C32(H32), C11(H11), C4(H4), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.10804(16) 0.12804(14) 0.78427(11) 0.0293(4) Uani 1 d . . .
N3 N 0.55718(18) 0.31689(16) 0.61118(12) 0.0229(4) Uani 1 d . . .
N2 N 0.72518(18) 0.40280(16) 0.58350(11) 0.0234(4) Uani 1 d . . .
N1 N 0.3510(2) 0.66844(19) 0.90534(13) 0.0293(4) Uani 1 d . . .
C22 C 0.8947(2) 0.32234(18) 0.45596(13) 0.0223(4) Uani 1 d . . .
C19 C 0.6011(2) 0.39497(18) 0.63487(14) 0.0224(4) Uani 1 d . . .
C34 C 0.4374(2) 0.27336(19) 0.65703(13) 0.0223(4) Uani 1 d . . .
C28 C 0.6533(2) 0.18233(19) 0.50046(13) 0.0242(5) Uani 1 d . . .
C36 C 0.1888(2) 0.2935(2) 0.66705(15) 0.0286(5) Uani 1 d . . .
H36 H 0.0983 0.3375 0.6458 0.034 Uiso 1 calc . . R
C13 C 0.4103(2) 0.59772(19) 0.84029(14) 0.0255(5) Uani 1 d . . .
C18 C 0.5604(2) 0.5455(2) 0.81735(14) 0.0257(4) Uani 1 d . . .
H18 H 0.6224 0.5557 0.8465 0.031 Uiso 1 calc . . R
C16 C 0.5287(2) 0.45980(19) 0.70775(13) 0.0233(4) Uani 1 d . . .
C38 C 0.3436(2) 0.12183(19) 0.77601(14) 0.0259(4) Uani 1 d . . .
H38 H 0.3567 0.0504 0.8275 0.031 Uiso 1 calc . . R
C37 C 0.2099(2) 0.18390(19) 0.74152(14) 0.0240(4) Uani 1 d . . .
C39 C 0.4572(2) 0.1667(2) 0.73346(14) 0.0251(4) Uani 1 d . . .
H39 H 0.5465 0.1252 0.7563 0.030 Uiso 1 calc . . R
C21 C 0.7638(2) 0.32752(18) 0.52542(13) 0.0223(4) Uani 1 d . . .
C20 C 0.6617(2) 0.27221(18) 0.54167(13) 0.0225(4) Uani 1 d . . .
C6 C 0.4299(2) 0.72998(19) 0.92316(14) 0.0252(5) Uani 1 d . . .
C7 C 0.2165(2) 0.6660(2) 0.96310(15) 0.0299(5) Uani 1 d . . .
C17 C 0.6181(2) 0.47903(19) 0.75216(14) 0.0248(4) Uani 1 d . . .
H17 H 0.7185 0.4463 0.7374 0.030 Uiso 1 calc . . R
C15 C 0.3789(2) 0.5096(2) 0.73180(14) 0.0263(5) Uani 1 d . . .
H15 H 0.3172 0.4963 0.7044 0.032 Uiso 1 calc . . R
C27 C 0.9918(2) 0.37234(19) 0.46386(14) 0.0258(5) Uani 1 d . . .
H27 H 0.9744 0.4045 0.5137 0.031 Uiso 1 calc . . R
C23 C 0.9235(2) 0.2746(2) 0.38035(15) 0.0282(5) Uani 1 d . . .
H23 H 0.8604 0.2409 0.3735 0.034 Uiso 1 calc . . R
C35 C 0.3036(2) 0.33725(19) 0.62423(14) 0.0269(5) Uani 1 d . . .
H35 H 0.2904 0.4096 0.5734 0.032 Uiso 1 calc . . R
C29 C 0.5403(2) 0.2188(2) 0.44846(14) 0.0295(5) Uani 1 d . . .
H29 H 0.4678 0.2985 0.4420 0.035 Uiso 1 calc . . R
C14 C 0.3203(2) 0.5788(2) 0.79636(15) 0.0284(5) Uani 1 d . . .
H14 H 0.2198 0.6130 0.8104 0.034 Uiso 1 calc . . R
C26 C 1.1144(2) 0.3748(2) 0.39829(16) 0.0303(5) Uani 1 d . . .
H26 H 1.1783 0.4079 0.4048 0.036 Uiso 1 calc . . R
C12 C 0.1965(3) 0.5498(2) 1.00904(15) 0.0335(5) Uani 1 d . . .
H12 H 0.2691 0.4743 1.0019 0.040 Uiso 1 calc . . R
C1 C 0.5179(2) 0.7856(2) 0.85072(15) 0.0305(5) Uani 1 d . . .
H1 H 0.5199 0.7875 0.7898 0.037 Uiso 1 calc . . R
C24 C 1.0462(3) 0.2771(2) 0.31522(16) 0.0338(5) Uani 1 d . . .
H24 H 1.0649 0.2443 0.2655 0.041 Uiso 1 calc . . R
C33 C 0.7605(2) 0.0630(2) 0.50932(16) 0.0319(5) Uani 1 d . . .
H33 H 0.8352 0.0377 0.5443 0.038 Uiso 1 calc . . R
C5 C 0.4238(3) 0.7335(2) 1.01301(15) 0.0327(5) Uani 1 d . . .
H5 H 0.3640 0.6985 1.0618 0.039 Uiso 1 calc . . R
C25 C 1.1408(2) 0.3281(2) 0.32369(16) 0.0339(5) Uani 1 d . . .
H25 H 1.2216 0.3308 0.2793 0.041 Uiso 1 calc . . R
C2 C 0.6025(3) 0.8383(2) 0.86941(19) 0.0378(6) Uani 1 d . . .
H2 H 0.6630 0.8729 0.8210 0.045 Uiso 1 calc . . R
C8 C 0.1079(3) 0.7784(3) 0.97351(19) 0.0410(6) Uani 1 d . . .
H8 H 0.1214 0.8555 0.9424 0.049 Uiso 1 calc . . R
C30 C 0.5368(3) 0.1361(3) 0.40690(16) 0.0401(6) Uani 1 d . . .
H30 H 0.4608 0.1597 0.3734 0.048 Uiso 1 calc . . R
C31 C 0.6457(3) 0.0184(3) 0.41475(18) 0.0428(6) Uani 1 d . . .
H31 H 0.6440 -0.0359 0.3852 0.051 Uiso 1 calc . . R
C40 C -0.0348(3) 0.1961(3) 0.7582(2) 0.0431(6) Uani 1 d . . .
H40A H -0.0311 0.2181 0.6911 0.052 Uiso 1 calc . . R
H40B H -0.0781 0.2738 0.7766 0.052 Uiso 1 calc . . R
C3 C 0.5982(3) 0.8399(3) 0.9586(2) 0.0436(6) Uani 1 d . . .
H3 H 0.6558 0.8746 0.9707 0.052 Uiso 1 calc . . R
C32 C 0.7571(3) -0.0186(2) 0.46647(19) 0.0432(6) Uani 1 d . . .
H32 H 0.8296 -0.0983 0.4724 0.052 Uiso 1 calc . . R
C11 C 0.0656(3) 0.5491(3) 1.06570(18) 0.0446(6) Uani 1 d . . .
H11 H 0.0509 0.4725 1.0966 0.054 Uiso 1 calc . . R
C4 C 0.5066(3) 0.7889(3) 1.03019(19) 0.0435(6) Uani 1 d . . .
H4 H 0.5006 0.7920 1.0903 0.052 Uiso 1 calc . . R
C9 C -0.0218(3) 0.7752(4) 1.0310(2) 0.0532(8) Uani 1 d . . .
H9 H -0.0944 0.8504 1.0386 0.064 Uiso 1 calc . . R
C41 C -0.1244(3) 0.1114(3) 0.8070(2) 0.0468(7) Uani 1 d . . .
H41A H -0.1163 0.0810 0.8732 0.056 Uiso 1 calc . . R
H41B H -0.2259 0.1610 0.7994 0.056 Uiso 1 calc . . R
C10 C -0.0429(3) 0.6618(4) 1.0764(2) 0.0546(8) Uani 1 d . . .
H10 H -0.1299 0.6604 1.1143 0.066 Uiso 1 calc . . R
C42 C -0.0773(4) -0.0009(4) 0.7701(3) 0.0628(9) Uani 1 d . . .
H42A H -0.0895 0.0285 0.7052 0.094 Uiso 1 calc . . GR
H42B H -0.1355 -0.0524 0.8042 0.094 Uiso 1 calc . . GR
H42C H 0.0232 -0.0502 0.7772 0.094 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C37 1.365(2) . ?
O1 C40 1.425(3) . ?
N3 C19 1.375(2) . ?
N3 C34 1.440(2) . ?
N3 C20 1.392(2) . ?
N2 C19 1.328(2) . ?
N2 C21 1.377(3) . ?
N1 C13 1.410(3) . ?
N1 C6 1.419(3) . ?
N1 C7 1.434(3) . ?
C22 C21 1.476(3) . ?
C22 C27 1.397(3) . ?
C22 C23 1.398(3) . ?
C19 C16 1.470(3) . ?
C34 C39 1.384(3) . ?
C34 C35 1.384(3) . ?
C28 C20 1.478(3) . ?
C28 C29 1.402(3) . ?
C28 C33 1.388(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(3) . ?
C36 C35 1.392(3) . ?
C13 C18 1.394(3) . ?
C13 C14 1.396(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(3) . ?
C16 C17 1.398(3) . ?
C16 C15 1.392(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.394(3) . ?
C38 C39 1.388(3) . ?
C39 H39 0.9300 . ?
C21 C20 1.377(3) . ?
C6 C1 1.396(3) . ?
C6 C5 1.391(3) . ?
C7 C12 1.399(3) . ?
C7 C8 1.386(4) . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.391(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.395(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(3) . ?
C35 H35 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.381(3) . ?
C14 H14 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.395(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(3) . ?
C25 H25 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.517(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(4) . ?
C32 H32 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.389(5) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.374(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.506(5) . ?
C10 H10 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
C37 O1 C40 117.13(17) . . ?
C19 N3 C34 127.39(16) . . ?
C19 N3 C20 107.42(15) . . ?
C20 N3 C34 124.68(16) . . ?
C19 N2 C21 106.83(16) . . ?
C13 N1 C6 121.24(17) . . ?
C13 N1 C7 119.74(17) . . ?
C6 N1 C7 118.57(17) . . ?
C27 C22 C21 118.43(18) . . ?
C27 C22 C23 118.22(17) . . ?
C23 C22 C21 123.29(17) . . ?
N3 C19 C16 127.20(16) . . ?
N2 C19 N3 110.32(17) . . ?
N2 C19 C16 122.45(17) . . ?
C39 C34 N3 119.73(18) . . ?
C35 C34 N3 120.10(18) . . ?
C35 C34 C39 120.17(17) . . ?
C29 C28 C20 120.25(19) . . ?
C33 C28 C20 120.44(18) . . ?
C33 C28 C29 119.25(19) . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.74(19) . . ?
C35 C36 H36 120.1 . . ?
C18 C13 N1 121.08(18) . . ?
C18 C13 C14 118.06(19) . . ?
C14 C13 N1 120.86(18) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.98(18) . . ?
C17 C18 H18 119.5 . . ?
C17 C16 C19 116.86(18) . . ?
C15 C16 C19 125.14(18) . . ?
C15 C16 C17 117.89(18) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 119.95(18) . . ?
O1 C37 C36 124.48(18) . . ?
O1 C37 C38 115.61(18) . . ?
C36 C37 C38 119.89(18) . . ?
C34 C39 C38 120.00(18) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
N2 C21 C22 119.37(17) . . ?
C20 C21 N2 109.91(17) . . ?
C20 C21 C22 130.64(18) . . ?
N3 C20 C28 122.91(16) . . ?
C21 C20 N3 105.51(17) . . ?
C21 C20 C28 131.57(17) . . ?
C1 C6 N1 120.28(19) . . ?
C5 C6 N1 120.87(19) . . ?
C5 C6 C1 118.84(19) . . ?
C12 C7 N1 119.6(2) . . ?
C8 C7 N1 119.9(2) . . ?
C8 C7 C12 120.5(2) . . ?
C18 C17 C16 121.34(18) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.86(18) . . ?
C14 C15 H15 119.6 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.12(19) . . ?
C26 C27 H27 119.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.35(18) . . ?
C24 C23 H23 119.8 . . ?
C34 C35 C36 120.16(18) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.84(19) . . ?
C15 C14 H14 119.6 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 119.96(19) . . ?
C25 C26 H26 120.0 . . ?
C7 C12 H12 120.6 . . ?
C11 C12 C7 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
C6 C1 H1 119.9 . . ?
C2 C1 C6 120.1(2) . . ?
C2 C1 H1 119.9 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.5(2) . . ?
C32 C33 H33 119.7 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C26 C25 C24 119.66(19) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
O1 C40 H40A 110.1 . . ?
O1 C40 H40B 110.1 . . ?
O1 C40 C41 107.8(2) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.1 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C40 112.8(2) . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C40 C41 C42 -69.1(3) . . . . ?
N3 C19 C16 C17 148.6(2) . . . . ?
N3 C19 C16 C15 -35.4(3) . . . . ?
N3 C34 C39 C38 -177.83(17) . . . . ?
N3 C34 C35 C36 178.41(18) . . . . ?
N2 C19 C16 C17 -29.4(3) . . . . ?
N2 C19 C16 C15 146.7(2) . . . . ?
N2 C21 C20 N3 0.7(2) . . . . ?
N2 C21 C20 C28 -178.4(2) . . . . ?
N1 C13 C18 C17 -178.43(18) . . . . ?
N1 C13 C14 C15 179.67(19) . . . . ?
N1 C6 C1 C2 -175.7(2) . . . . ?
N1 C6 C5 C4 177.1(2) . . . . ?
N1 C7 C12 C11 179.3(2) . . . . ?
N1 C7 C8 C9 -179.0(2) . . . . ?
C22 C21 C20 N3 -175.9(2) . . . . ?
C22 C21 C20 C28 5.0(4) . . . . ?
C22 C27 C26 C25 0.4(3) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C19 N3 C34 C39 -85.1(3) . . . . ?
C19 N3 C34 C35 95.5(2) . . . . ?
C19 N3 C20 C28 178.25(18) . . . . ?
C19 N3 C20 C21 -0.9(2) . . . . ?
C19 N2 C21 C22 176.85(17) . . . . ?
C19 N2 C21 C20 -0.2(2) . . . . ?
C19 C16 C17 C18 176.05(17) . . . . ?
C19 C16 C15 C14 -174.48(19) . . . . ?
C34 N3 C19 N2 172.85(18) . . . . ?
C34 N3 C19 C16 -5.3(3) . . . . ?
C34 N3 C20 C28 6.0(3) . . . . ?
C34 N3 C20 C21 -173.19(18) . . . . ?
C28 C29 C30 C31 -1.2(3) . . . . ?
C28 C33 C32 C31 -0.4(4) . . . . ?
C13 N1 C6 C1 36.8(3) . . . . ?
C13 N1 C6 C5 -141.6(2) . . . . ?
C13 N1 C7 C12 47.1(3) . . . . ?
C13 N1 C7 C8 -133.3(2) . . . . ?
C13 C18 C17 C16 -1.0(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C16 C15 C14 C13 -1.5(3) . . . . ?
C37 O1 C40 C41 174.7(2) . . . . ?
C37 C36 C35 C34 -1.4(3) . . . . ?
C37 C38 C39 C34 0.2(3) . . . . ?
C39 C34 C35 C36 -1.0(3) . . . . ?
C39 C38 C37 O1 176.00(17) . . . . ?
C39 C38 C37 C36 -2.6(3) . . . . ?
C21 N2 C19 N3 -0.4(2) . . . . ?
C21 N2 C19 C16 177.82(18) . . . . ?
C21 C22 C27 C26 -177.43(19) . . . . ?
C21 C22 C23 C24 177.4(2) . . . . ?
C20 N3 C19 N2 0.8(2) . . . . ?
C20 N3 C19 C16 -177.29(19) . . . . ?
C20 N3 C34 C39 85.6(2) . . . . ?
C20 N3 C34 C35 -93.8(2) . . . . ?
C20 C28 C29 C30 177.25(18) . . . . ?
C20 C28 C33 C32 -176.4(2) . . . . ?
C6 N1 C13 C18 24.2(3) . . . . ?
C6 N1 C13 C14 -155.3(2) . . . . ?
C6 N1 C7 C12 -125.3(2) . . . . ?
C6 N1 C7 C8 54.3(3) . . . . ?
C6 C1 C2 C3 -1.9(4) . . . . ?
C6 C5 C4 C3 -1.0(4) . . . . ?
C7 N1 C13 C18 -148.0(2) . . . . ?
C7 N1 C13 C14 32.5(3) . . . . ?
C7 N1 C6 C1 -150.8(2) . . . . ?
C7 N1 C6 C5 30.7(3) . . . . ?
C7 C12 C11 C10 0.0(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C17 C16 C15 C14 1.5(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C27 C22 C21 N2 13.1(3) . . . . ?
C27 C22 C21 C20 -170.5(2) . . . . ?
C27 C22 C23 C24 0.1(3) . . . . ?
C27 C26 C25 C24 -1.0(4) . . . . ?
C23 C22 C21 N2 -164.17(19) . . . . ?
C23 C22 C21 C20 12.2(3) . . . . ?
C23 C22 C27 C26 0.0(3) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C35 C34 C39 C38 1.6(3) . . . . ?
C35 C36 C37 O1 -175.29(18) . . . . ?
C35 C36 C37 C38 3.2(3) . . . . ?
C29 C28 C20 N3 65.1(3) . . . . ?
C29 C28 C20 C21 -116.0(2) . . . . ?
C29 C28 C33 C32 0.8(3) . . . . ?
C29 C30 C31 C32 1.7(4) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
C12 C11 C10 C9 0.0(4) . . . . ?
C1 C6 C5 C4 -1.4(3) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C33 C28 C20 N3 -117.7(2) . . . . ?
C33 C28 C20 C21 61.2(3) . . . . ?
C33 C28 C29 C30 0.0(3) . . . . ?
C5 C6 C1 C2 2.9(3) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C8 C7 C12 C11 -0.2(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C40 O1 C37 C36 -8.4(3) . . . . ?
C40 O1 C37 C38 173.1(2) . . . . ?

_olex2_date_sample_data_collection 2018-09-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.194
_oxdiff_exptl_absorpt_empirical_full_min 0.661

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM:MeOH'
