# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_rd134
_database_code_depnum_ccdc_archive 'CCDC 2164605'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-04-05 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        C36H30N4O3
_chemical_formula_moiety         'C36 H30 N4 O3'
_chemical_formula_sum            'C36 H30 N4 O3'
_chemical_formula_weight         566.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0633(6)
_cell_length_b                   18.6689(10)
_cell_length_c                   14.5350(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.768(5)
_cell_angle_gamma                90
_cell_volume                     2958.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      22.5680
_cell_measurement_theta_min      2.6320
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17415
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.725
_diffrn_reflns_theta_min         2.532
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -30.00   0.50    7.50    --   29.89  54.00 -30.00   52
  2  ω     40.00  67.00   0.50    7.50    --   29.89  54.00 -30.00   54
  3  ω    -68.00 116.00   0.50    7.50    --   29.89  54.00 150.00  368
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0596355000
_diffrn_orient_matrix_UB_12      0.0014922000
_diffrn_orient_matrix_UB_13      -0.0271088000
_diffrn_orient_matrix_UB_21      -0.0255148000
_diffrn_orient_matrix_UB_22      -0.0114853000
_diffrn_orient_matrix_UB_23      0.0391102000
_diffrn_orient_matrix_UB_31      -0.0055732000
_diffrn_orient_matrix_UB_32      0.0361752000
_diffrn_orient_matrix_UB_33      0.0135727000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3860
_reflns_number_total             9634
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         9634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1269P)²+0.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C36(H36), C8(H8), C21(H21), C30(H30), C25(H25), C33(H33), C26(H26),
 C9(H9), C10(H10), C12(H12), C20(H20), C18(H18), C13(H13), C14(H14), C32(H32),
 C31(H31), C19(H19)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.77649(18) 0.30396(10) 0.41557(12) 0.0730(5) Uani 1 1 d . . . . .
N3 N 0.86933(19) 0.18137(10) 0.54414(13) 0.0574(5) Uani 1 1 d . . . . .
O3 O 0.89942(19) 0.23007(11) 0.69232(13) 0.0807(6) Uani 1 1 d . . . . .
O2 O 0.89323(19) 0.11394(11) 0.41561(13) 0.0814(6) Uani 1 1 d . . . . .
N4 N 0.16824(19) 0.28026(11) 0.45237(13) 0.0594(5) Uani 1 1 d . . . . .
N1 N 0.7135(2) 0.33015(10) 0.55186(14) 0.0610(5) Uani 1 1 d . . . . .
H1 H 0.7020 0.3108 0.6034 0.073 Uiso 1 1 calc R U . . .
N2 N 0.6165(2) 0.39135(11) 0.68681(15) 0.0685(6) Uani 1 1 d . . . . .
C1 C 0.7446(2) 0.28506(13) 0.48748(17) 0.0552(6) Uani 1 1 d . . . . .
C35 C 0.3396(2) 0.26181(12) 0.56090(16) 0.0537(6) Uani 1 1 d . . . . .
C7 C 0.6975(2) 0.40471(12) 0.54559(16) 0.0544(6) Uani 1 1 d . . . . .
C34 C 0.2532(2) 0.30103(12) 0.60403(16) 0.0542(6) Uani 1 1 d . . . . .
C29 C 0.1495(2) 0.31253(13) 0.53471(16) 0.0554(6) Uani 1 1 d . . . . .
C27 C 0.2849(2) 0.25074(12) 0.46702(16) 0.0556(6) Uani 1 1 d . . . . .
C17 C 1.0515(2) 0.12081(13) 0.55401(17) 0.0568(6) Uani 1 1 d . . . . .
C22 C 1.0543(2) 0.15645(13) 0.63732(16) 0.0563(6) Uani 1 1 d . . . . .
C15 C 0.6435(2) 0.43574(13) 0.61917(17) 0.0567(6) Uani 1 1 d . . . . .
C16 C 0.9325(2) 0.13608(13) 0.49298(16) 0.0579(6) Uani 1 1 d . . . . .
C23 C 0.9369(2) 0.19499(13) 0.63300(17) 0.0589(6) Uani 1 1 d . . . . .
C36 C 0.4581(2) 0.23747(13) 0.59247(17) 0.0584(6) Uani 1 1 d . . . . .
H36 H 0.4939 0.2444 0.6545 0.070 Uiso 1 1 calc R U . . .
C8 C 0.7264(2) 0.44717(14) 0.47585(18) 0.0644(7) Uani 1 1 d . . . . .
H8 H 0.7616 0.4272 0.4280 0.077 Uiso 1 1 calc R U . . .
C24 C 0.5227(3) 0.20332(13) 0.53287(18) 0.0624(6) Uani 1 1 d . . . . .
C2 C 0.7437(2) 0.20460(13) 0.50899(18) 0.0598(6) Uani 1 1 d . . . . .
H2 H 0.7204 0.1809 0.4484 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6195(2) 0.50990(14) 0.61804(19) 0.0647(7) Uani 1 1 d . . . . .
C3 C 0.6545(3) 0.17768(14) 0.56884(18) 0.0647(7) Uani 1 1 d . . . . .
H3 H 0.6796 0.1974 0.6316 0.078 Uiso 1 1 calc R U . . .
C21 C 1.1531(3) 0.15062(16) 0.7089(2) 0.0724(8) Uani 1 1 d . . . . .
H21 H 1.1558 0.1749 0.7651 0.087 Uiso 1 1 calc R U . . .
C30 C 0.0496(3) 0.35114(16) 0.5524(2) 0.0740(8) Uani 1 1 d . . . . .
H30 H -0.0183 0.3583 0.5061 0.089 Uiso 1 1 calc R U . . .
C25 C 0.4679(3) 0.19285(14) 0.4406(2) 0.0708(7) Uani 1 1 d . . . . .
H25 H 0.5121 0.1696 0.4005 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2526(3) 0.32914(15) 0.69276(18) 0.0689(7) Uani 1 1 d . . . . .
H33 H 0.3192 0.3218 0.7402 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3484(3) 0.21599(15) 0.40577(19) 0.0703(7) Uani 1 1 d . . . . .
H26 H 0.3131 0.2083 0.3438 0.084 Uiso 1 1 calc R U . . .
C9 C 0.7028(3) 0.52111(14) 0.4768(2) 0.0778(8) Uani 1 1 d . . . . .
H9 H 0.7234 0.5496 0.4294 0.093 Uiso 1 1 calc R U . . .
C10 C 0.6507(3) 0.55207(14) 0.5451(2) 0.0763(8) Uani 1 1 d . . . . .
H10 H 0.6356 0.6011 0.5438 0.092 Uiso 1 1 calc R U . . .
C4 C 0.6595(3) 0.09491(15) 0.5771(2) 0.0781(8) Uani 1 1 d . . . . .
H4A H 0.6181 0.0741 0.5191 0.094 Uiso 1 1 calc R U . . .
H4B H 0.7445 0.0795 0.5864 0.094 Uiso 1 1 calc R U . . .
C12 C 0.5624(3) 0.53669(16) 0.6905(2) 0.0788(8) Uani 1 1 d . . . . .
H12 H 0.5449 0.5853 0.6930 0.095 Uiso 1 1 calc R U . . .
C20 C 1.2484(3) 0.1066(2) 0.6927(3) 0.0889(10) Uani 1 1 d . . . . .
H20 H 1.3167 0.1016 0.7392 0.107 Uiso 1 1 calc R U . . .
C18 C 1.1458(3) 0.07680(17) 0.5388(2) 0.0798(8) Uani 1 1 d . . . . .
H18 H 1.1428 0.0524 0.4827 0.096 Uiso 1 1 calc R U . . .
C13 C 0.5332(3) 0.49228(18) 0.7560(2) 0.0850(9) Uani 1 1 d . . . . .
H13 H 0.4944 0.5097 0.8034 0.102 Uiso 1 1 calc R U . . .
C14 C 0.5617(3) 0.41961(17) 0.7522(2) 0.0831(9) Uani 1 1 d . . . . .
H14 H 0.5410 0.3895 0.7981 0.100 Uiso 1 1 calc R U . . .
C28 C 0.0857(3) 0.28411(18) 0.3646(2) 0.0865(9) Uani 1 1 d . . . . .
H28A H 0.0029 0.2782 0.3751 0.130 Uiso 1 1 calc R U . . .
H28B H 0.1051 0.2468 0.3240 0.130 Uiso 1 1 calc R U . . .
H28C H 0.0939 0.3299 0.3362 0.130 Uiso 1 1 calc R U . . .
C32 C 0.1534(3) 0.36764(18) 0.7095(2) 0.0849(9) Uani 1 1 d . . . . .
H32 H 0.1536 0.3866 0.7687 0.102 Uiso 1 1 calc R U . . .
C31 C 0.0535(3) 0.37885(19) 0.6410(2) 0.0889(10) Uani 1 1 d . . . . .
H31 H -0.0125 0.4054 0.6543 0.107 Uiso 1 1 calc R U . . .
C19 C 1.2450(3) 0.0702(2) 0.6100(3) 0.0939(10) Uani 1 1 d . . . . .
H19 H 1.3103 0.0408 0.6019 0.113 Uiso 1 1 calc R U . . .
C5 C 0.6022(3) 0.06820(18) 0.6542(3) 0.1002(11) Uani 1 1 d . . . . .
H5A H 0.5184 0.0854 0.6459 0.120 Uiso 1 1 calc R U . . .
H5B H 0.6455 0.0881 0.7122 0.120 Uiso 1 1 calc R U . . .
C6 C 0.6012(4) -0.0120(2) 0.6628(3) 0.1256(15) Uani 1 1 d . . . . .
H6A H 0.5601 -0.0324 0.6053 0.188 Uiso 1 1 calc R U . . .
H6B H 0.5588 -0.0253 0.7126 0.188 Uiso 1 1 calc R U . . .
H6C H 0.6840 -0.0294 0.6760 0.188 Uiso 1 1 calc R U . . .


_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 C1 1.211(3) . ?
N3 C16 1.390(3) . ?
N3 C23 1.402(3) . ?
N3 C2 1.463(3) . ?
O3 C23 1.211(3) . ?
O2 C16 1.208(3) . ?
N4 C29 1.387(3) . ?
N4 C27 1.386(3) . ?
N4 C28 1.439(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.346(3) . ?
N1 C7 1.404(3) . ?
N2 C15 1.357(3) . ?
N2 C14 1.322(3) . ?
C1 C2 1.535(3) . ?
C35 C34 1.430(3) . ?
C35 C27 1.411(3) . ?
C35 C36 1.391(3) . ?
C7 C15 1.433(3) . ?
C7 C8 1.367(3) . ?
C34 C29 1.409(3) . ?
C34 C33 1.393(3) . ?
C29 C30 1.380(4) . ?
C27 C26 1.386(4) . ?
C17 C22 1.378(3) . ?
C17 C16 1.485(3) . ?
C17 C18 1.374(4) . ?
C22 C23 1.476(4) . ?
C22 C21 1.380(4) . ?
C15 C11 1.409(4) . ?
C36 H36 0.9300 . ?
C36 C24 1.370(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.405(4) . ?
C24 C3 1.539(4) . ?
C24 C25 1.388(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.508(4) . ?
C11 C10 1.409(4) . ?
C11 C12 1.409(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.550(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.401(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.369(4) . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.359(4) . ?
C10 H10 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.465(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.343(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(4) . ?
C14 H14 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C31 1.373(4) . ?
C31 H31 0.9300 . ?
C19 H19 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.502(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
C16 N3 C23 111.4(2) . . ?
C16 N3 C2 121.9(2) . . ?
C23 N3 C2 126.5(2) . . ?
C29 N4 C28 125.3(2) . . ?
C27 N4 C29 108.18(19) . . ?
C27 N4 C28 126.2(2) . . ?
C1 N1 H1 115.9 . . ?
C1 N1 C7 128.3(2) . . ?
C7 N1 H1 115.9 . . ?
C14 N2 C15 117.5(2) . . ?
O1 C1 N1 124.3(2) . . ?
O1 C1 C2 118.3(2) . . ?
N1 C1 C2 117.4(2) . . ?
C27 C35 C34 106.9(2) . . ?
C36 C35 C34 133.3(2) . . ?
C36 C35 C27 119.8(2) . . ?
N1 C7 C15 114.6(2) . . ?
C8 C7 N1 125.5(2) . . ?
C8 C7 C15 119.9(2) . . ?
C29 C34 C35 106.7(2) . . ?
C33 C34 C35 135.0(2) . . ?
C33 C34 C29 118.3(2) . . ?
N4 C29 C34 109.1(2) . . ?
C30 C29 N4 129.1(2) . . ?
C30 C29 C34 121.8(2) . . ?
N4 C27 C35 109.0(2) . . ?
C26 C27 N4 130.4(2) . . ?
C26 C27 C35 120.6(2) . . ?
C22 C17 C16 108.5(2) . . ?
C18 C17 C22 121.7(3) . . ?
C18 C17 C16 129.7(2) . . ?
C17 C22 C23 108.1(2) . . ?
C17 C22 C21 121.4(3) . . ?
C21 C22 C23 130.5(2) . . ?
N2 C15 C7 117.7(2) . . ?
N2 C15 C11 123.0(2) . . ?
C11 C15 C7 119.4(2) . . ?
N3 C16 C17 105.8(2) . . ?
O2 C16 N3 124.9(2) . . ?
O2 C16 C17 129.3(2) . . ?
N3 C23 C22 106.2(2) . . ?
O3 C23 N3 124.1(2) . . ?
O3 C23 C22 129.7(2) . . ?
C35 C36 H36 119.8 . . ?
C24 C36 C35 120.5(2) . . ?
C24 C36 H36 119.8 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(2) . . ?
C9 C8 H8 120.2 . . ?
C36 C24 C3 119.7(2) . . ?
C36 C24 C25 119.1(3) . . ?
C25 C24 C3 121.2(2) . . ?
N3 C2 C1 108.9(2) . . ?
N3 C2 H2 105.6 . . ?
N3 C2 C3 112.1(2) . . ?
C1 C2 H2 105.6 . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 H2 105.6 . . ?
C10 C11 C15 119.2(2) . . ?
C12 C11 C15 116.6(2) . . ?
C12 C11 C10 124.2(3) . . ?
C24 C3 H3 107.6 . . ?
C24 C3 C4 110.8(2) . . ?
C2 C3 C24 112.0(2) . . ?
C2 C3 H3 107.6 . . ?
C2 C3 C4 111.0(2) . . ?
C4 C3 H3 107.6 . . ?
C22 C21 H21 121.7 . . ?
C22 C21 C20 116.5(3) . . ?
C20 C21 H21 121.7 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.1(3) . . ?
C31 C30 H30 121.0 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.5(2) . . ?
C26 C25 H25 118.8 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33 120.3 . . ?
C27 C26 C25 117.5(2) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.6(2) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C21 C20 H20 118.9 . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 118.9 . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C19 117.5(3) . . ?
C19 C18 H18 121.3 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C13 123.4(3) . . ?
N2 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C32 H32 119.3 . . ?
C33 C32 C31 121.5(3) . . ?
C31 C32 H32 119.3 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C4 C5 C6 114.4(3) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 C1 C2 N3 78.6(3) . . . . ?
O1 C1 C2 C3 -152.2(2) . . . . ?
N3 C2 C3 C24 178.9(2) . . . . ?
N3 C2 C3 C4 -56.6(3) . . . . ?
N4 C29 C30 C31 -179.3(3) . . . . ?
N4 C27 C26 C25 178.7(2) . . . . ?
N1 C1 C2 N3 -99.1(2) . . . . ?
N1 C1 C2 C3 30.1(3) . . . . ?
N1 C7 C15 N2 1.4(3) . . . . ?
N1 C7 C15 C11 -177.9(2) . . . . ?
N1 C7 C8 C9 178.4(3) . . . . ?
N2 C15 C11 C10 179.9(3) . . . . ?
N2 C15 C11 C12 -1.4(4) . . . . ?
C1 N1 C7 C15 169.5(2) . . . . ?
C1 N1 C7 C8 -9.1(4) . . . . ?
C1 C2 C3 C24 51.2(3) . . . . ?
C1 C2 C3 C4 175.7(2) . . . . ?
C35 C34 C29 N4 1.6(3) . . . . ?
C35 C34 C29 C30 -177.9(2) . . . . ?
C35 C34 C33 C32 177.1(3) . . . . ?
C35 C27 C26 C25 -0.2(4) . . . . ?
C35 C36 C24 C3 179.2(2) . . . . ?
C35 C36 C24 C25 -0.5(4) . . . . ?
C7 N1 C1 O1 8.1(4) . . . . ?
C7 N1 C1 C2 -174.2(2) . . . . ?
C7 C15 C11 C10 -0.8(4) . . . . ?
C7 C15 C11 C12 177.8(2) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C34 C35 C27 N4 -1.3(3) . . . . ?
C34 C35 C27 C26 177.8(2) . . . . ?
C34 C35 C36 C24 -176.8(2) . . . . ?
C34 C29 C30 C31 0.1(4) . . . . ?
C34 C33 C32 C31 0.5(5) . . . . ?
C29 N4 C27 C35 2.3(3) . . . . ?
C29 N4 C27 C26 -176.7(2) . . . . ?
C29 C34 C33 C32 -1.0(4) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C27 N4 C29 C34 -2.5(3) . . . . ?
C27 N4 C29 C30 177.0(2) . . . . ?
C27 C35 C34 C29 -0.2(2) . . . . ?
C27 C35 C34 C33 -178.4(3) . . . . ?
C27 C35 C36 C24 0.6(3) . . . . ?
C17 C22 C23 N3 -1.3(3) . . . . ?
C17 C22 C23 O3 176.4(3) . . . . ?
C17 C22 C21 C20 -0.6(4) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C22 C17 C16 N3 0.3(3) . . . . ?
C22 C17 C16 O2 -178.1(3) . . . . ?
C22 C17 C18 C19 -0.9(4) . . . . ?
C22 C21 C20 C19 -0.3(4) . . . . ?
C15 N2 C14 C13 -1.5(5) . . . . ?
C15 C7 C8 C9 -0.1(4) . . . . ?
C15 C11 C10 C9 0.3(4) . . . . ?
C15 C11 C12 C13 -0.2(4) . . . . ?
C16 N3 C23 O3 -176.3(2) . . . . ?
C16 N3 C23 C22 1.6(3) . . . . ?
C16 N3 C2 C1 -111.5(2) . . . . ?
C16 N3 C2 C3 116.0(2) . . . . ?
C16 C17 C22 C23 0.6(3) . . . . ?
C16 C17 C22 C21 178.3(2) . . . . ?
C16 C17 C18 C19 -177.3(3) . . . . ?
C23 N3 C16 O2 177.3(2) . . . . ?
C23 N3 C16 C17 -1.2(3) . . . . ?
C23 N3 C2 C1 74.5(3) . . . . ?
C23 N3 C2 C3 -57.9(3) . . . . ?
C23 C22 C21 C20 176.5(3) . . . . ?
C36 C35 C34 C29 177.4(2) . . . . ?
C36 C35 C34 C33 -0.8(5) . . . . ?
C36 C35 C27 N4 -179.3(2) . . . . ?
C36 C35 C27 C26 -0.2(3) . . . . ?
C36 C24 C3 C2 -127.2(2) . . . . ?
C36 C24 C3 C4 108.2(3) . . . . ?
C36 C24 C25 C26 0.1(4) . . . . ?
C8 C7 C15 N2 -180.0(2) . . . . ?
C8 C7 C15 C11 0.8(4) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C24 C3 C4 C5 -71.2(3) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C2 N3 C16 O2 2.5(4) . . . . ?
C2 N3 C16 C17 -176.0(2) . . . . ?
C2 N3 C23 O3 -1.8(4) . . . . ?
C2 N3 C23 C22 176.0(2) . . . . ?
C2 C3 C4 C5 163.6(3) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C3 C24 C25 C26 -179.6(2) . . . . ?
C3 C4 C5 C6 178.0(3) . . . . ?
C21 C22 C23 N3 -178.7(2) . . . . ?
C21 C22 C23 O3 -1.0(5) . . . . ?
C21 C20 C19 C18 0.7(5) . . . . ?
C25 C24 C3 C2 52.5(3) . . . . ?
C25 C24 C3 C4 -72.1(3) . . . . ?
C33 C34 C29 N4 -179.8(2) . . . . ?
C33 C34 C29 C30 0.7(4) . . . . ?
C33 C32 C31 C30 0.3(5) . . . . ?
C10 C11 C12 C13 178.3(3) . . . . ?
C12 C11 C10 C9 -178.3(3) . . . . ?
C12 C13 C14 N2 -0.1(5) . . . . ?
C18 C17 C22 C23 -176.4(2) . . . . ?
C18 C17 C22 C21 1.2(4) . . . . ?
C18 C17 C16 N3 177.1(3) . . . . ?
C18 C17 C16 O2 -1.4(5) . . . . ?
C14 N2 C15 C7 -177.0(2) . . . . ?
C14 N2 C15 C11 2.3(4) . . . . ?
C28 N4 C29 C34 -176.1(2) . . . . ?
C28 N4 C29 C30 3.3(4) . . . . ?
C28 N4 C27 C35 175.9(2) . . . . ?
C28 N4 C27 C26 -3.1(4) . . . . ?

_olex2_submission_original_sample_id 'rd 134'
_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 1.038
_oxdiff_exptl_absorpt_empirical_full_min 0.963
####################################################################### 
# 
# 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_rd46
_database_code_depnum_ccdc_archive 'CCDC 2164606'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-04-05 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H30 N4 O3'
_chemical_formula_sum            'C44 H30 N4 O3'
_chemical_formula_weight         662.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1250(4)
_cell_length_b                   13.0700(6)
_cell_length_c                   14.0121(6)
_cell_angle_alpha                77.779(4)
_cell_angle_beta                 79.315(3)
_cell_angle_gamma                84.970(3)
_cell_volume                     1954.23(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1751
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      22.7670
_cell_measurement_theta_min      2.9350
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16391
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.789
_diffrn_reflns_theta_min         2.593
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 119.00   0.50    5.00    --   29.89  54.00   0.00  190
  2  ω    -53.00 -27.00   0.50    5.00    --   29.89  54.00-150.00   52
  3  ω     42.00  68.00   0.50    5.00    --   29.89  54.00-150.00   52
  4  ω    -63.00 119.00   0.50    5.00    --   29.89  54.00 120.00  364
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0053014000
_diffrn_orient_matrix_UB_12      0.0544627000
_diffrn_orient_matrix_UB_13      0.0000750000
_diffrn_orient_matrix_UB_21      -0.0004860000
_diffrn_orient_matrix_UB_22      0.0110470000
_diffrn_orient_matrix_UB_23      -0.0517208000
_diffrn_orient_matrix_UB_31      -0.0647462000
_diffrn_orient_matrix_UB_32      -0.0017289000
_diffrn_orient_matrix_UB_33      0.0094217000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3673
_reflns_number_total             12475
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         12475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1838
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C15(H15), C12(H12), C11(H11), C42(H42), C29(H29), C39(H39), C23(H23),
 C35(H35), C17(H17), C5(H5), C27(H27), C31(H31), C33(H33), C9(H9), C25(H25),
 C41(H41), C30(H30), C24(H24), C20(H20), C26(H26), C34(H34), C40(H40), C19(H19),
  C18(H18), C6(H6), C8(H8), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.40321(19) 0.76754(17) 0.41998(15) 0.0807(6) Uani 1 1 d . . . . .
N4 N 0.31399(19) 0.77529(17) 0.58108(15) 0.0590(5) Uani 1 1 d . . . . .
O1 O 0.52907(19) 0.61438(19) 0.60440(15) 0.0875(7) Uani 1 1 d . . . . .
N1 N 0.44560(19) 0.64548(18) 0.75565(17) 0.0655(6) Uani 1 1 d . . . . .
H1 H 0.3770 0.6607 0.7908 0.079 Uiso 1 1 calc R U . . .
O2 O 0.2253(2) 0.83868(18) 0.72187(16) 0.0913(7) Uani 1 1 d . . . . .
N2 N 0.2339(2) 0.20068(17) 0.85670(15) 0.0628(6) Uani 1 1 d . . . . .
N3 N 0.3998(2) 0.64461(18) 0.94746(18) 0.0679(6) Uani 1 1 d . . . . .
C13 C 0.2554(2) 0.2877(2) 0.78086(18) 0.0569(6) Uani 1 1 d . . . . .
C14 C 0.1672(2) 0.3691(2) 0.79880(19) 0.0569(6) Uani 1 1 d . . . . .
C28 C 0.5488(2) 0.6326(2) 0.8033(2) 0.0629(7) Uani 1 1 d . . . . .
C10 C 0.2674(2) 0.4815(2) 0.6506(2) 0.0604(7) Uani 1 1 d . . . . .
C44 C 0.3635(2) 0.8176(2) 0.4825(2) 0.0610(7) Uani 1 1 d . . . . .
C15 C 0.1749(2) 0.4660(2) 0.7325(2) 0.0619(7) Uani 1 1 d . . . . .
H15 H 0.1176 0.5203 0.7437 0.074 Uiso 1 1 calc R U . . .
C36 C 0.5212(3) 0.6330(2) 0.9064(2) 0.0627(7) Uani 1 1 d . . . . .
C16 C 0.0883(2) 0.3285(2) 0.8904(2) 0.0628(7) Uani 1 1 d . . . . .
C43 C 0.3559(2) 0.9330(2) 0.4748(2) 0.0609(7) Uani 1 1 d . . . . .
C1 C 0.4408(3) 0.6371(2) 0.6631(2) 0.0627(7) Uani 1 1 d . . . . .
C22 C 0.3087(3) 0.1048(2) 0.8665(2) 0.0634(7) Uani 1 1 d . . . . .
C38 C 0.3011(2) 0.9549(2) 0.5657(2) 0.0635(7) Uani 1 1 d . . . . .
C4 C 0.1677(3) 0.6187(2) 0.5307(2) 0.0660(7) Uani 1 1 d . . . . .
C37 C 0.2729(3) 0.8542(2) 0.6357(2) 0.0651(7) Uani 1 1 d . . . . .
C3 C 0.2801(2) 0.5868(2) 0.5779(2) 0.0641(7) Uani 1 1 d . . . . .
H3 H 0.3493 0.5789 0.5249 0.077 Uiso 1 1 calc R U . . .
C12 C 0.3473(2) 0.3024(2) 0.69771(19) 0.0620(7) Uani 1 1 d . . . . .
H12 H 0.4047 0.2485 0.6854 0.074 Uiso 1 1 calc R U . . .
C2 C 0.3133(2) 0.6649(2) 0.6333(2) 0.0619(7) Uani 1 1 d . . . . .
H2 H 0.2532 0.6608 0.6945 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1309(3) 0.2255(2) 0.9245(2) 0.0668(7) Uani 1 1 d . . . . .
C11 C 0.3514(2) 0.3986(2) 0.6340(2) 0.0642(7) Uani 1 1 d . . . . .
H11 H 0.4121 0.4086 0.5781 0.077 Uiso 1 1 calc R U . . .
C32 C 0.6162(3) 0.6222(2) 0.9616(2) 0.0743(8) Uani 1 1 d . . . . .
C42 C 0.3971(3) 1.0116(2) 0.3968(2) 0.0742(8) Uani 1 1 d . . . . .
H42 H 0.4334 0.9971 0.3354 0.089 Uiso 1 1 calc R U . . .
C29 C 0.6677(3) 0.6192(2) 0.7583(2) 0.0737(8) Uani 1 1 d . . . . .
H29 H 0.6859 0.6163 0.6914 0.088 Uiso 1 1 calc R U . . .
C39 C 0.2852(3) 1.0578(2) 0.5812(3) 0.0769(8) Uani 1 1 d . . . . .
H39 H 0.2478 1.0733 0.6419 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4322(3) 0.1085(2) 0.8639(2) 0.0752(8) Uani 1 1 d . . . . .
H23 H 0.4672 0.1726 0.8551 0.090 Uiso 1 1 calc R U . . .
C35 C 0.3754(3) 0.6442(2) 1.0433(2) 0.0796(9) Uani 1 1 d . . . . .
H35 H 0.2939 0.6529 1.0724 0.096 Uiso 1 1 calc R U . . .
C17 C -0.0112(3) 0.3709(3) 0.9460(2) 0.0786(9) Uani 1 1 d . . . . .
H17 H -0.0414 0.4387 0.9237 0.094 Uiso 1 1 calc R U . . .
C5 C 0.0672(3) 0.6746(2) 0.5691(2) 0.0786(9) Uani 1 1 d . . . . .
H5 H 0.0673 0.6987 0.6270 0.094 Uiso 1 1 calc R U . . .
C27 C 0.2570(3) 0.0100(2) 0.8793(2) 0.0816(9) Uani 1 1 d . . . . .
H27 H 0.1735 0.0073 0.8801 0.098 Uiso 1 1 calc R U . . .
C31 C 0.7383(3) 0.6109(3) 0.9131(3) 0.0895(10) Uani 1 1 d . . . . .
H31 H 0.8021 0.6042 0.9488 0.107 Uiso 1 1 calc R U . . .
C33 C 0.5824(4) 0.6200(2) 1.0643(3) 0.0855(10) Uani 1 1 d . . . . .
H33 H 0.6423 0.6105 1.1040 0.103 Uiso 1 1 calc R U . . .
C9 C 0.1641(3) 0.5857(3) 0.4427(3) 0.0884(10) Uani 1 1 d . . . . .
H9 H 0.2318 0.5491 0.4139 0.106 Uiso 1 1 calc R U . . .
C25 C 0.4528(4) -0.0774(2) 0.8885(2) 0.0863(9) Uani 1 1 d . . . . .
H25 H 0.5015 -0.1391 0.8962 0.104 Uiso 1 1 calc R U . . .
C41 C 0.3824(3) 1.1135(3) 0.4129(3) 0.0866(10) Uani 1 1 d . . . . .
H41 H 0.4108 1.1681 0.3616 0.104 Uiso 1 1 calc R U . . .
C30 C 0.7630(3) 0.6097(3) 0.8154(3) 0.0913(10) Uani 1 1 d . . . . .
H30 H 0.8440 0.6025 0.7846 0.110 Uiso 1 1 calc R U . . .
C24 C 0.5043(3) 0.0169(3) 0.8745(3) 0.0862(9) Uani 1 1 d . . . . .
H24 H 0.5881 0.0192 0.8721 0.103 Uiso 1 1 calc R U . . .
C20 C 0.0776(3) 0.1652(3) 1.0137(2) 0.0837(9) Uani 1 1 d . . . . .
H20 H 0.1076 0.0974 1.0362 0.100 Uiso 1 1 calc R U . . .
C26 C 0.3304(4) -0.0809(2) 0.8911(3) 0.0919(11) Uani 1 1 d . . . . .
H26 H 0.2958 -0.1454 0.9009 0.110 Uiso 1 1 calc R U . . .
C34 C 0.4649(4) 0.6314(2) 1.1042(3) 0.0883(10) Uani 1 1 d . . . . .
H34 H 0.4424 0.6308 1.1716 0.106 Uiso 1 1 calc R U . . .
C40 C 0.3279(3) 1.1351(3) 0.5016(3) 0.0894(10) Uani 1 1 d . . . . .
H40 H 0.3189 1.2045 0.5091 0.107 Uiso 1 1 calc R U . . .
C19 C -0.0212(3) 0.2100(3) 1.0672(3) 0.0953(11) Uani 1 1 d . . . . .
H19 H -0.0598 0.1712 1.1268 0.114 Uiso 1 1 calc R U . . .
C18 C -0.0656(3) 0.3126(3) 1.0345(3) 0.0918(10) Uani 1 1 d . . . . .
H18 H -0.1320 0.3414 1.0727 0.110 Uiso 1 1 calc R U . . .
C6 C -0.0356(3) 0.6962(3) 0.5225(3) 0.0947(11) Uani 1 1 d . . . . .
H6 H -0.1033 0.7339 0.5499 0.114 Uiso 1 1 calc R U . . .
C8 C 0.0619(4) 0.6065(3) 0.3979(3) 0.1079(13) Uani 1 1 d . . . . .
H8 H 0.0606 0.5823 0.3403 0.130 Uiso 1 1 calc R U . . .
C7 C -0.0372(4) 0.6623(3) 0.4373(3) 0.1067(13) Uani 1 1 d . . . . .
H7 H -0.1054 0.6772 0.4062 0.128 Uiso 1 1 calc R U . . .


_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
O3 C44 1.200(3) . ?
N4 C44 1.402(3) . ?
N4 C37 1.408(4) . ?
N4 C2 1.474(3) . ?
O1 C1 1.217(3) . ?
N1 H1 0.8600 . ?
N1 C28 1.412(3) . ?
N1 C1 1.336(3) . ?
O2 C37 1.207(3) . ?
N2 C13 1.387(3) . ?
N2 C22 1.438(3) . ?
N2 C21 1.408(3) . ?
N3 C36 1.375(3) . ?
N3 C35 1.319(4) . ?
C13 C14 1.412(3) . ?
C13 C12 1.392(3) . ?
C14 C15 1.402(3) . ?
C14 C16 1.440(4) . ?
C28 C36 1.422(4) . ?
C28 C29 1.369(4) . ?
C10 C15 1.385(4) . ?
C10 C3 1.530(3) . ?
C10 C11 1.397(4) . ?
C44 C43 1.486(4) . ?
C15 H15 0.9300 . ?
C36 C32 1.402(4) . ?
C16 C21 1.401(4) . ?
C16 C17 1.376(4) . ?
C43 C38 1.383(4) . ?
C43 C42 1.371(4) . ?
C1 C2 1.545(4) . ?
C22 C23 1.373(4) . ?
C22 C27 1.375(4) . ?
C38 C37 1.484(4) . ?
C38 C39 1.398(4) . ?
C4 C3 1.508(4) . ?
C4 C5 1.370(4) . ?
C4 C9 1.398(4) . ?
C3 H3 0.9800 . ?
C3 C2 1.512(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(4) . ?
C2 H2 0.9800 . ?
C21 C20 1.388(4) . ?
C11 H11 0.9300 . ?
C32 C31 1.412(5) . ?
C32 C33 1.412(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.388(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.425(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.405(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.380(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.349(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.332(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.378(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.365(4) . ?
C25 C26 1.360(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.354(5) . ?
C30 H30 0.9300 . ?
C24 H24 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.372(5) . ?
C26 H26 0.9300 . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.400(5) . ?
C18 H18 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.363(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.362(6) . ?
C7 H7 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
C44 N4 C37 111.6(2) . . ?
C44 N4 C2 128.9(2) . . ?
C37 N4 C2 119.0(2) . . ?
C28 N1 H1 115.8 . . ?
C1 N1 H1 115.8 . . ?
C1 N1 C28 128.3(3) . . ?
C13 N2 C22 125.5(2) . . ?
C13 N2 C21 107.8(2) . . ?
C21 N2 C22 126.6(2) . . ?
C35 N3 C36 116.6(3) . . ?
N2 C13 C14 109.6(2) . . ?
N2 C13 C12 129.6(2) . . ?
C12 C13 C14 120.8(2) . . ?
C13 C14 C16 106.3(2) . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 C16 134.7(3) . . ?
N1 C28 C36 114.6(2) . . ?
C29 C28 N1 125.3(3) . . ?
C29 C28 C36 120.1(3) . . ?
C15 C10 C3 121.9(3) . . ?
C15 C10 C11 119.0(2) . . ?
C11 C10 C3 119.2(2) . . ?
O3 C44 N4 125.1(3) . . ?
O3 C44 C43 129.2(2) . . ?
N4 C44 C43 105.6(2) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 C14 120.5(3) . . ?
C10 C15 H15 119.8 . . ?
N3 C36 C28 117.3(2) . . ?
N3 C36 C32 122.8(3) . . ?
C32 C36 C28 119.9(3) . . ?
C21 C16 C14 107.6(2) . . ?
C17 C16 C14 133.3(3) . . ?
C17 C16 C21 119.1(3) . . ?
C38 C43 C44 108.6(2) . . ?
C42 C43 C44 130.3(3) . . ?
C42 C43 C38 121.1(3) . . ?
O1 C1 N1 124.1(3) . . ?
O1 C1 C2 121.6(3) . . ?
N1 C1 C2 114.2(3) . . ?
C23 C22 N2 119.5(2) . . ?
C23 C22 C27 120.1(3) . . ?
C27 C22 N2 120.4(3) . . ?
C43 C38 C37 108.3(2) . . ?
C43 C38 C39 121.2(3) . . ?
C39 C38 C37 130.4(3) . . ?
C5 C4 C3 125.0(3) . . ?
C5 C4 C9 117.5(3) . . ?
C9 C4 C3 117.5(3) . . ?
N4 C37 C38 105.7(2) . . ?
O2 C37 N4 124.8(3) . . ?
O2 C37 C38 129.5(3) . . ?
C10 C3 H3 107.7 . . ?
C4 C3 C10 111.9(2) . . ?
C4 C3 H3 107.7 . . ?
C4 C3 C2 114.6(2) . . ?
C2 C3 C10 107.1(2) . . ?
C2 C3 H3 107.7 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.8 . . ?
N4 C2 C1 106.51(19) . . ?
N4 C2 C3 116.2(2) . . ?
N4 C2 H2 107.4 . . ?
C1 C2 H2 107.4 . . ?
C3 C2 C1 111.5(2) . . ?
C3 C2 H2 107.4 . . ?
C16 C21 N2 108.7(2) . . ?
C20 C21 N2 129.0(3) . . ?
C20 C21 C16 122.2(3) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.8 . . ?
C36 C32 C31 118.9(3) . . ?
C36 C32 C33 117.1(3) . . ?
C33 C32 C31 123.9(3) . . ?
C43 C42 H42 121.3 . . ?
C43 C42 C41 117.5(3) . . ?
C41 C42 H42 121.3 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.1(3) . . ?
C30 C29 H29 120.5 . . ?
C38 C39 H39 121.8 . . ?
C40 C39 C38 116.5(3) . . ?
C40 C39 H39 121.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
N3 C35 H35 118.0 . . ?
N3 C35 C34 124.0(3) . . ?
C34 C35 H35 118.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C22 C27 H27 120.4 . . ?
C22 C27 C26 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C4 C9 H9 119.4 . . ?
C8 C9 C4 121.1(4) . . ?
C8 C9 H9 119.4 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.5(3) . . ?
C40 C41 H41 119.2 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C21 C20 H20 121.5 . . ?
C19 C20 C21 117.0(3) . . ?
C19 C20 H20 121.5 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C35 C34 H34 120.4 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.3(3) . . ?
C41 C40 H40 118.9 . . ?
C20 C19 H19 119.1 . . ?
C20 C19 C18 121.8(3) . . ?
C18 C19 H19 119.1 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C44 C43 C38 178.9(3) . . . . ?
O3 C44 C43 C42 -3.5(5) . . . . ?
N4 C44 C43 C38 -1.4(3) . . . . ?
N4 C44 C43 C42 176.1(3) . . . . ?
O1 C1 C2 N4 -80.8(3) . . . . ?
O1 C1 C2 C3 46.9(3) . . . . ?
N1 C28 C36 N3 0.6(4) . . . . ?
N1 C28 C36 C32 -179.1(2) . . . . ?
N1 C28 C29 C30 178.5(3) . . . . ?
N1 C1 C2 N4 96.0(3) . . . . ?
N1 C1 C2 C3 -136.3(2) . . . . ?
N2 C13 C14 C15 177.7(2) . . . . ?
N2 C13 C14 C16 -0.1(3) . . . . ?
N2 C13 C12 C11 -177.9(2) . . . . ?
N2 C22 C23 C24 179.2(3) . . . . ?
N2 C22 C27 C26 -178.3(3) . . . . ?
N2 C21 C20 C19 178.2(3) . . . . ?
N3 C36 C32 C31 -179.9(3) . . . . ?
N3 C36 C32 C33 2.2(4) . . . . ?
N3 C35 C34 C33 0.8(5) . . . . ?
C13 N2 C22 C23 53.0(4) . . . . ?
C13 N2 C22 C27 -127.7(3) . . . . ?
C13 N2 C21 C16 0.0(3) . . . . ?
C13 N2 C21 C20 -177.2(3) . . . . ?
C13 C14 C15 C10 0.3(4) . . . . ?
C13 C14 C16 C21 0.1(3) . . . . ?
C13 C14 C16 C17 178.6(3) . . . . ?
C13 C12 C11 C10 0.6(4) . . . . ?
C14 C13 C12 C11 0.9(4) . . . . ?
C14 C16 C21 N2 -0.1(3) . . . . ?
C14 C16 C21 C20 177.4(3) . . . . ?
C14 C16 C17 C18 -177.2(3) . . . . ?
C28 N1 C1 O1 1.2(5) . . . . ?
C28 N1 C1 C2 -175.5(2) . . . . ?
C28 C36 C32 C31 -0.2(4) . . . . ?
C28 C36 C32 C33 -178.1(3) . . . . ?
C28 C29 C30 C31 1.8(5) . . . . ?
C10 C3 C2 N4 -172.1(2) . . . . ?
C10 C3 C2 C1 65.6(3) . . . . ?
C44 N4 C37 O2 179.0(3) . . . . ?
C44 N4 C37 C38 -1.1(3) . . . . ?
C44 N4 C2 C1 80.2(3) . . . . ?
C44 N4 C2 C3 -44.7(4) . . . . ?
C44 C43 C38 C37 0.8(3) . . . . ?
C44 C43 C38 C39 178.1(2) . . . . ?
C44 C43 C42 C41 -176.8(3) . . . . ?
C15 C14 C16 C21 -177.2(3) . . . . ?
C15 C14 C16 C17 1.4(5) . . . . ?
C15 C10 C3 C4 -59.8(3) . . . . ?
C15 C10 C3 C2 66.5(3) . . . . ?
C15 C10 C11 C12 -1.6(4) . . . . ?
C36 N3 C35 C34 -0.9(4) . . . . ?
C36 C28 C29 C30 -2.4(4) . . . . ?
C36 C32 C31 C30 -0.4(5) . . . . ?
C36 C32 C33 C34 -2.3(5) . . . . ?
C16 C14 C15 C10 177.2(3) . . . . ?
C16 C21 C20 C19 1.3(5) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C43 C38 C37 N4 0.1(3) . . . . ?
C43 C38 C37 O2 180.0(3) . . . . ?
C43 C38 C39 C40 -0.5(4) . . . . ?
C43 C42 C41 C40 -1.1(5) . . . . ?
C1 N1 C28 C36 -172.0(2) . . . . ?
C1 N1 C28 C29 7.2(5) . . . . ?
C22 N2 C13 C14 -176.6(2) . . . . ?
C22 N2 C13 C12 2.3(4) . . . . ?
C22 N2 C21 C16 176.6(2) . . . . ?
C22 N2 C21 C20 -0.6(5) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C22 C27 C26 C25 -1.0(5) . . . . ?
C38 C43 C42 C41 0.5(4) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C4 C3 C2 N4 -47.4(3) . . . . ?
C4 C3 C2 C1 -169.7(2) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C4 C9 C8 C7 1.7(6) . . . . ?
C37 N4 C44 O3 -178.8(3) . . . . ?
C37 N4 C44 C43 1.5(3) . . . . ?
C37 N4 C2 C1 -92.0(3) . . . . ?
C37 N4 C2 C3 143.1(3) . . . . ?
C37 C38 C39 C40 176.1(3) . . . . ?
C3 C10 C15 C14 -178.8(2) . . . . ?
C3 C10 C11 C12 178.3(2) . . . . ?
C3 C4 C5 C6 -176.8(3) . . . . ?
C3 C4 C9 C8 176.4(3) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C12 C13 C14 C16 -179.1(2) . . . . ?
C2 N4 C44 O3 8.6(4) . . . . ?
C2 N4 C44 C43 -171.1(2) . . . . ?
C2 N4 C37 O2 -7.5(4) . . . . ?
C2 N4 C37 C38 172.37(19) . . . . ?
C21 N2 C13 C14 0.0(3) . . . . ?
C21 N2 C13 C12 178.9(3) . . . . ?
C21 N2 C22 C23 -123.0(3) . . . . ?
C21 N2 C22 C27 56.3(4) . . . . ?
C21 C16 C17 C18 1.2(4) . . . . ?
C21 C20 C19 C18 -1.0(5) . . . . ?
C11 C10 C15 C14 1.1(4) . . . . ?
C11 C10 C3 C4 120.3(3) . . . . ?
C11 C10 C3 C2 -113.4(3) . . . . ?
C32 C31 C30 C29 -0.4(5) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C42 C43 C38 C37 -177.0(2) . . . . ?
C42 C43 C38 C39 0.2(4) . . . . ?
C42 C41 C40 C39 0.8(5) . . . . ?
C29 C28 C36 N3 -178.7(3) . . . . ?
C29 C28 C36 C32 1.6(4) . . . . ?
C39 C38 C37 N4 -176.8(3) . . . . ?
C39 C38 C37 O2 3.1(5) . . . . ?
C23 C22 C27 C26 0.9(5) . . . . ?
C35 N3 C36 C28 179.6(2) . . . . ?
C35 N3 C36 C32 -0.7(4) . . . . ?
C17 C16 C21 N2 -178.8(3) . . . . ?
C17 C16 C21 C20 -1.4(4) . . . . ?
C5 C4 C3 C10 88.3(3) . . . . ?
C5 C4 C3 C2 -33.8(4) . . . . ?
C5 C4 C9 C8 -1.6(5) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C27 C22 C23 C24 -0.1(5) . . . . ?
C31 C32 C33 C34 180.0(3) . . . . ?
C33 C32 C31 C30 177.3(3) . . . . ?
C9 C4 C3 C10 -89.6(3) . . . . ?
C9 C4 C3 C2 148.3(3) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
C9 C8 C7 C6 -1.1(6) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C20 C19 C18 C17 0.9(6) . . . . ?
C26 C25 C24 C23 0.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 391.9 104.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.133
_oxdiff_exptl_absorpt_empirical_full_min 0.911
