# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_exp_530_ptz-cnc_twin1_hklf4
_audit_block_doi                 10.5517/ccdc.csd.cc26jlkx
_database_code_depnum_ccdc_archive 'CCDC 2041739'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0RA09580J 2021
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad campus
India
;
_audit_update_record             
;
2020-10-31 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-05-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N4 S'
_chemical_formula_sum            'C26 H24 N4 S'
_chemical_formula_weight         424.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H12 N2 O2 S1'
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'
S S 0.3331 0.5567 '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                   8.9131(4)
_cell_length_b                   11.8184(4)
_cell_length_c                   21.8914(9)
_cell_angle_alpha                91.003(3)
_cell_angle_beta                 95.825(4)
_cell_angle_gamma                106.344(4)
_cell_volume                     2198.84(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.7250
_cell_measurement_theta_min      3.9070
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10060
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.047
_diffrn_reflns_theta_min         3.902
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -42.00   0.50    2.45    --    0.00 -57.00-180.00   54
  2  ω    -44.00 -16.00   0.50    2.45    --    0.00 -37.00 -30.00   56
  3  ω    -89.00 -35.00   0.50    2.45    --    0.00 -57.00  60.00  108
  4  ω    -10.00  16.00   0.50    2.45    --    0.00 -57.00-180.00   52
  5  ω     -6.00  19.00   0.50    2.45    --    0.00 -37.00 -30.00   50
  6  ω    -19.00  88.00   0.50    2.45    --    0.00  37.00 -60.00  214
  7  ω    -31.00  22.00   0.50    2.45    --    0.00 -57.00  60.00  106
  8  ω    -18.00  85.00   0.50    2.45    --    0.00  37.00 150.00  206
  9  ω    -33.00  -6.00   0.50    2.45    --    0.00 -77.00 -60.00   54
 10  ω     55.00 139.00   0.50    9.80    --  107.20 -82.00-180.00  168
 11  ω     39.00 131.00   0.50    9.80    --  107.20 -61.00 -30.00  184
 12  ω    100.00 126.00   0.50    9.80    --  107.20 -82.00 -60.00   52
 13  ω     27.00 133.00   0.50    9.80    --  107.20 -15.00-180.00  212
 14  ω     96.00 123.00   0.50    9.80    --  107.20 -82.00-120.00   54
 15  ω     80.00 106.00   0.50    9.80    --  107.20 -45.00  60.00   52
 16  ω     87.00 188.00   0.50    9.80    --  107.20  45.00 150.00  202
 17  ω     26.00 126.00   0.50    9.80    --  107.20 -30.00-150.00  200
 18  ω     21.00 116.00   0.50    9.80    --  107.20 -82.00   0.00  190
 19  ω     50.00 112.00   0.50    9.80    --  107.20 -82.00 -30.00  124
 20  ω     50.00 130.00   0.50    9.80    --  107.20 -61.00-180.00  160
 21  ω     93.00 196.00   0.50    9.80    --  107.20  45.00-180.00  206
 22  ω     19.00 139.00   0.50    9.80    --  107.20 -82.00  90.00  240
 23  ω     94.00 185.00   0.50    9.80    --  107.20  30.00-150.00  182
 24  ω     19.00 110.00   0.50    9.80    --  107.20 -61.00  90.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0927098000
_diffrn_orient_matrix_UB_12      -0.0275431000
_diffrn_orient_matrix_UB_13      -0.0644160000
_diffrn_orient_matrix_UB_21      -0.1130728000
_diffrn_orient_matrix_UB_22      -0.1102448000
_diffrn_orient_matrix_UB_23      0.0237028000
_diffrn_orient_matrix_UB_31      -0.1070843000
_diffrn_orient_matrix_UB_32      0.0747238000
_diffrn_orient_matrix_UB_33      0.0174455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8733
_reflns_number_total             10060
_reflns_special_details          
;
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1415P)²+0.4708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C49B)=Sof(H49A)=Sof(H49B)=Sof(C50B)=Sof(H50A)=Sof(H50B)=Sof(C48B)=
 Sof(H48A)=Sof(H48B)=Sof(C51B)=Sof(H51A)=Sof(H51B)=Sof(C52B)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=1-FVAR(1)
 Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=
 Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=FVAR(1)
3.a Rotating group:
 N5(H5A,H5B), N37(H37A,H37B)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C49B(H49A,H49B), C24(H24A,H24B), C50B(H50A,H50B), C48B(H48A,
 H48B), C23(H23A,H23B), C25(H25A,H25B), C51B(H51A,H51B), C48A(H48C,H48D),
 C49A(H49C,H49D), C50A(H50C,H50D), C51A(H51C,H51D)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C31(H31), C11(H11), C14(H14), C38(H38), C41(H41), C37(H37),
 C21(H21), C18(H18), C19(H19), C43(H43), C46(H46), C20(H20), C45(H45), C44(H44)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C33(H33A,H33B,H33C), C26(H26A,H26B,H26C), C52B(H52A,H52B,
 H52C), C52A(H52D,H52E,H52F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
S1 S 0.27838(9) -0.17867(7) 0.22851(4) 0.03252(19) Uani 1 1 d . . . . .
S2 S 1.03462(12) 0.36241(8) 0.05761(4) 0.0430(2) Uani 1 1 d . . . . .
N1 N 0.5919(3) -0.0170(2) 0.27260(12) 0.0241(5) Uani 1 1 d . . . . .
N2 N -0.0509(3) -0.2548(2) 0.40238(13) 0.0293(5) Uani 1 1 d . . . . .
N3 N -0.3653(3) 0.1552(2) 0.51181(13) 0.0298(5) Uani 1 1 d . . . . .
C16 C 0.5940(4) -0.1341(3) 0.26147(13) 0.0249(6) Uani 1 1 d . . . . .
N5 N -0.2879(3) -0.0943(2) 0.45326(13) 0.0272(5) Uani 1 1 d . . . . .
H5A H -0.2565 -0.1495 0.4708 0.033 Uiso 1 1 d R U . . .
H5B H -0.3395 -0.0660 0.4778 0.033 Uiso 1 1 d R U . . .
C15 C 0.3761(3) 0.1052(3) 0.38157(13) 0.0234(5) Uani 1 1 d . . . . .
H15 H 0.3969 0.1652 0.4119 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0964(3) 0.1749(3) 0.40880(14) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.1796 0.2349 0.3973 0.029 Uiso 1 1 calc R U . . .
N8 N 0.9247(3) 0.4986(3) 0.27855(14) 0.0357(6) Uani 1 1 d . . . . .
C32 C 1.4878(3) 0.4434(2) 0.36231(14) 0.0250(6) Uani 1 1 d . . . . .
C6 C -0.0204(3) 0.2046(3) 0.43760(13) 0.0235(6) Uani 1 1 d . . . . .
C1 C -0.1481(3) 0.1135(2) 0.45285(13) 0.0222(5) Uani 1 1 d . . . . .
C8 C -0.2667(3) 0.1391(2) 0.48543(14) 0.0236(6) Uani 1 1 d . . . . .
C31 C 1.4006(4) 0.3740(2) 0.31200(14) 0.0259(6) Uani 1 1 d . . . . .
H31 H 1.4397 0.3176 0.2943 0.031 Uiso 1 1 calc R U . . .
C2 C -0.1613(3) -0.0075(2) 0.43982(13) 0.0219(5) Uani 1 1 d . . . . .
C13 C 0.4727(3) 0.0013(3) 0.30493(14) 0.0235(6) Uani 1 1 d . . . . .
C28 C 1.2822(3) 0.5450(2) 0.36546(14) 0.0239(6) Uani 1 1 d . . . . .
N17 N 1.5828(3) 0.6523(2) 0.48522(13) 0.0312(6) Uani 1 1 d . . . . .
C10 C 0.2220(3) 0.0328(2) 0.36706(13) 0.0218(5) Uani 1 1 d . . . . .
C4 C 0.0923(3) 0.0571(3) 0.39664(13) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.1963(3) -0.0586(3) 0.32194(14) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.0960 -0.1103 0.3128 0.028 Uiso 1 1 calc R U . . .
C34 C 1.5135(3) 0.5975(3) 0.44179(15) 0.0264(6) Uani 1 1 d . . . . .
C9 C -0.0422(3) -0.1561(3) 0.40628(13) 0.0239(6) Uani 1 1 d . . . . .
C3 C -0.0364(3) -0.0335(2) 0.41310(13) 0.0214(5) Uani 1 1 d . . . . .
C36 C 1.1715(3) 0.3119(3) 0.23228(14) 0.0254(6) Uani 1 1 d . . . . .
C30 C 1.2559(4) 0.3865(2) 0.28719(13) 0.0240(6) Uani 1 1 d . . . . .
C12 C 0.3182(3) -0.0731(3) 0.29070(14) 0.0252(6) Uani 1 1 d . . . . .
C22 C 0.7367(3) 0.0790(3) 0.27017(15) 0.0268(6) Uani 1 1 d . . . . .
H22A H 0.8065 0.0513 0.2463 0.032 Uiso 1 1 calc R U . . .
H22B H 0.7892 0.0998 0.3115 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4984(3) 0.0886(2) 0.35131(13) 0.0222(5) Uani 1 1 d . . . . .
H14 H 0.6000 0.1370 0.3624 0.027 Uiso 1 1 calc R U . . .
C39 C 1.0211(4) 0.1670(3) 0.12546(14) 0.0275(6) Uani 1 1 d . . . . .
C38 C 1.0770(4) 0.1195(3) 0.17868(15) 0.0280(6) Uani 1 1 d . . . . .
H38 H 1.0618 0.0384 0.1796 0.034 Uiso 1 1 calc R U . . .
C35 C 1.0452(4) 0.4848(3) 0.29249(15) 0.0283(6) Uani 1 1 d . . . . .
C29 C 1.1972(3) 0.4718(2) 0.31453(14) 0.0247(6) Uani 1 1 d . . . . .
N33 N 0.9461(3) 0.0976(2) 0.07310(13) 0.0314(6) Uani 1 1 d . . . . .
C17 C 0.4534(4) -0.2208(3) 0.24116(15) 0.0291(6) Uani 1 1 d . . . . .
C40 C 1.0525(4) 0.2911(3) 0.12666(15) 0.0318(7) Uani 1 1 d . . . . .
C41 C 1.1191(4) 0.3605(3) 0.17972(15) 0.0288(6) Uani 1 1 d . . . . .
H41 H 1.1288 0.4410 0.1802 0.035 Uiso 1 1 calc R U . . .
N37 N 1.2247(3) 0.6269(2) 0.39188(13) 0.0301(6) Uani 1 1 d . . . . .
H37A H 1.1363 0.5925 0.4052 0.036 Uiso 1 1 d R U . . .
H37B H 1.2909 0.6631 0.4222 0.036 Uiso 1 1 d R U . . .
C27 C 1.4274(3) 0.5278(3) 0.38918(13) 0.0242(6) Uani 1 1 d . . . . .
C37 C 1.1541(4) 0.1911(3) 0.22968(14) 0.0267(6) Uani 1 1 d . . . . .
H37 H 1.1953 0.1576 0.2631 0.032 Uiso 1 1 calc R U . . .
C49B C 0.7840(12) -0.0980(8) 0.1044(4) 0.017(2) Uiso 0.46(3) 1 d . . P A 2
H49A H 0.8099 -0.0765 0.1480 0.021 Uiso 0.46(3) 1 calc R U P A 2
H49B H 0.6887 -0.0772 0.0907 0.021 Uiso 0.46(3) 1 calc R U P A 2
C21 C 0.7312(4) -0.1687(3) 0.27136(16) 0.0332(7) Uani 1 1 d . . . . .
H21 H 0.8251 -0.1132 0.2863 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0086(4) 0.3319(3) 0.45173(15) 0.0282(6) Uani 1 1 d . . . . .
H7A H 0.0999 0.3758 0.4615 0.042 Uiso 1 1 calc R U . . .
H7B H -0.0653 0.3376 0.4861 0.042 Uiso 1 1 calc R U . . .
H7C H -0.0529 0.3637 0.4166 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6084(4) 0.1656(3) 0.17993(17) 0.0351(7) Uani 1 1 d . . . . .
H24A H 0.5058 0.1125 0.1848 0.042 Uiso 1 1 calc R U . . .
H24B H 0.6580 0.1266 0.1520 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8709(4) 0.2567(3) 0.01918(15) 0.0348(7) Uani 1 1 d . . . . .
C18 C 0.4533(5) -0.3373(3) 0.22962(17) 0.0380(8) Uani 1 1 d . . . . .
H18 H 0.3596 -0.3941 0.2159 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8480(4) 0.1365(3) 0.02844(15) 0.0311(6) Uani 1 1 d . . . . .
C19 C 0.5916(5) -0.3685(3) 0.23840(18) 0.0444(9) Uani 1 1 d . . . . .
H19 H 0.5908 -0.4462 0.2302 0.053 Uiso 1 1 calc R U . . .
C43 C 0.7754(4) 0.2950(3) -0.02543(16) 0.0368(7) Uani 1 1 d . . . . .
H43 H 0.7896 0.3755 -0.0295 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7267(4) 0.0560(3) -0.00959(17) 0.0384(8) Uani 1 1 d . . . . .
H46 H 0.7063 -0.0245 -0.0039 0.046 Uiso 1 1 calc R U . . .
C33 C 1.6447(4) 0.4302(3) 0.38786(16) 0.0307(7) Uani 1 1 d . . . . .
H33A H 1.6383 0.4022 0.4287 0.046 Uiso 1 1 calc R U . . .
H33B H 1.7229 0.5054 0.3891 0.046 Uiso 1 1 calc R U . . .
H33C H 1.6732 0.3748 0.3621 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7304(5) -0.2855(3) 0.25926(17) 0.0407(8) Uani 1 1 d . . . . .
H20 H 0.8234 -0.3069 0.2653 0.049 Uiso 1 1 calc R U . . .
C50B C 0.7535(13) -0.2313(8) 0.0947(4) 0.021(2) Uiso 0.46(3) 1 d . . P A 2
H50A H 0.6643 -0.2690 0.1165 0.025 Uiso 0.46(3) 1 calc R U P A 2
H50B H 0.7204 -0.2509 0.0513 0.025 Uiso 0.46(3) 1 calc R U P A 2
C48B C 0.9194(11) -0.0267(8) 0.0693(5) 0.018(2) Uiso 0.46(3) 1 d . . P A 2
H48A H 1.0155 -0.0443 0.0851 0.022 Uiso 0.46(3) 1 calc R U P A 2
H48B H 0.8966 -0.0535 0.0263 0.022 Uiso 0.46(3) 1 calc R U P A 2
C23 C 0.7073(4) 0.1893(3) 0.24178(15) 0.0318(7) Uani 1 1 d . . . . .
H23A H 0.6553 0.2256 0.2700 0.038 Uiso 1 1 calc R U . . .
H23B H 0.8080 0.2453 0.2371 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4778(6) 0.2530(4) 0.0918(2) 0.0539(10) Uani 1 1 d . . . . .
H26A H 0.5112 0.2024 0.0646 0.081 Uiso 1 1 calc R U . . .
H26B H 0.4812 0.3261 0.0727 0.081 Uiso 1 1 calc R U . . .
H26C H 0.3722 0.2150 0.1002 0.081 Uiso 1 1 calc R U . . .
C45 C 0.6372(4) 0.0951(4) -0.05537(17) 0.0412(8) Uani 1 1 d . . . . .
H45 H 0.5605 0.0403 -0.0811 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5874(6) 0.2775(3) 0.15191(19) 0.0479(9) Uani 1 1 d . . . . .
H25A H 0.6894 0.3281 0.1442 0.058 Uiso 1 1 calc R U . . .
H25B H 0.5451 0.3195 0.1811 0.058 Uiso 1 1 calc R U . . .
C51B C 0.8782(19) -0.2876(12) 0.1128(7) 0.049(3) Uiso 0.46(3) 1 d . . P A 2
H51A H 0.9197 -0.2645 0.1553 0.058 Uiso 0.46(3) 1 calc R U P A 2
H51B H 0.9634 -0.2597 0.0875 0.058 Uiso 0.46(3) 1 calc R U P A 2
C44 C 0.6601(4) 0.2144(4) -0.06351(17) 0.0410(8) Uani 1 1 d . . . . .
H44 H 0.5987 0.2399 -0.0941 0.049 Uiso 1 1 calc R U . . .
C52B C 0.816(3) -0.4252(14) 0.1054(8) 0.072(4) Uiso 0.46(3) 1 d . . P A 2
H52A H 0.7278 -0.4476 0.0745 0.108 Uiso 0.46(3) 1 calc R U P A 2
H52B H 0.7852 -0.4565 0.1439 0.108 Uiso 0.46(3) 1 calc R U P A 2
H52C H 0.8984 -0.4561 0.0935 0.108 Uiso 0.46(3) 1 calc R U P A 2
C48A C 0.9373(13) -0.0341(9) 0.0783(5) 0.035(3) Uiso 0.54(3) 1 d . . P A 1
H48C H 0.9265 -0.0695 0.0372 0.042 Uiso 0.54(3) 1 calc R U P A 1
H48D H 1.0359 -0.0396 0.0993 0.042 Uiso 0.54(3) 1 calc R U P A 1
C49A C 0.8053(15) -0.1045(10) 0.1115(6) 0.043(3) Uiso 0.54(3) 1 d . . P A 1
H49C H 0.7098 -0.0839 0.0979 0.051 Uiso 0.54(3) 1 calc R U P A 1
H49D H 0.8301 -0.0851 0.1553 0.051 Uiso 0.54(3) 1 calc R U P A 1
C50A C 0.7783(18) -0.2358(12) 0.0997(6) 0.054(4) Uiso 0.54(3) 1 d . . P A 1
H50C H 0.6872 -0.2795 0.1188 0.065 Uiso 0.54(3) 1 calc R U P A 1
H50D H 0.7580 -0.2551 0.0558 0.065 Uiso 0.54(3) 1 calc R U P A 1
C51A C 0.9151(14) -0.2686(9) 0.1245(5) 0.041(2) Uiso 0.54(3) 1 d . . P A 1
H51C H 0.9441 -0.2391 0.1670 0.049 Uiso 0.54(3) 1 calc R U P A 1
H51D H 1.0026 -0.2333 0.1015 0.049 Uiso 0.54(3) 1 calc R U P A 1
C52A C 0.8817(14) -0.4030(8) 0.1212(5) 0.047(3) Uiso 0.54(3) 1 d . . P A 1
H52D H 0.8600 -0.4315 0.0790 0.071 Uiso 0.54(3) 1 calc R U P A 1
H52E H 0.7924 -0.4380 0.1427 0.071 Uiso 0.54(3) 1 calc R U P A 1
H52F H 0.9718 -0.4238 0.1399 0.071 Uiso 0.54(3) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.769(3) . ?
S1 C17 1.764(3) . ?
S2 C40 1.759(3) . ?
S2 C42 1.756(4) . ?
N1 C16 1.407(4) . ?
N1 C13 1.398(4) . ?
N1 C22 1.465(4) . ?
N2 C9 1.148(4) . ?
N3 C8 1.156(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.393(4) . ?
N5 H5A 0.8613 . ?
N5 H5B 0.8612 . ?
N5 C2 1.356(4) . ?
C15 H15 0.9300 . ?
C15 C10 1.400(4) . ?
C15 C14 1.389(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(4) . ?
C5 C4 1.402(4) . ?
N8 C35 1.144(4) . ?
C32 C31 1.387(4) . ?
C32 C27 1.406(4) . ?
C32 C33 1.503(4) . ?
C6 C1 1.403(4) . ?
C6 C7 1.504(4) . ?
C1 C8 1.429(4) . ?
C1 C2 1.422(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.396(4) . ?
C2 C3 1.413(4) . ?
C13 C12 1.410(4) . ?
C13 C14 1.389(4) . ?
C28 C29 1.411(4) . ?
C28 N37 1.361(4) . ?
C28 C27 1.415(4) . ?
N17 C34 1.157(4) . ?
C10 C4 1.473(4) . ?
C10 C11 1.405(4) . ?
C4 C3 1.414(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C34 C27 1.423(4) . ?
C9 C3 1.440(4) . ?
C36 C30 1.481(4) . ?
C36 C41 1.392(4) . ?
C36 C37 1.391(4) . ?
C30 C29 1.410(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.530(4) . ?
C14 H14 0.9300 . ?
C39 C38 1.408(4) . ?
C39 N33 1.391(4) . ?
C39 C40 1.413(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.386(4) . ?
C35 C29 1.441(4) . ?
N33 C47 1.414(4) . ?
N33 C48B 1.421(9) . ?
N33 C48A 1.543(11) . ?
C17 C18 1.395(4) . ?
C40 C41 1.388(5) . ?
C41 H41 0.9300 . ?
N37 H37A 0.8614 . ?
N37 H37B 0.8608 . ?
C37 H37 0.9300 . ?
C49B H49A 0.9700 . ?
C49B H49B 0.9700 . ?
C49B C50B 1.528(13) . ?
C49B C48B 1.547(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.399(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.515(5) . ?
C24 C25 1.518(5) . ?
C42 C47 1.399(5) . ?
C42 C43 1.395(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(6) . ?
C47 C46 1.407(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.384(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C20 H20 0.9300 . ?
C50B H50A 0.9700 . ?
C50B H50B 0.9700 . ?
C50B C51B 1.473(15) . ?
C48B H48A 0.9700 . ?
C48B H48B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.529(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.384(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C51B H51A 0.9700 . ?
C51B H51B 0.9700 . ?
C51B C52B 1.563(18) . ?
C44 H44 0.9300 . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.500(15) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C49A C50A 1.515(17) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.440(16) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.531(12) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 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
C17 S1 C12 97.53(15) . . ?
C42 S2 C40 99.01(16) . . ?
C16 N1 C22 119.1(2) . . ?
C13 N1 C16 117.8(2) . . ?
C13 N1 C22 119.7(2) . . ?
C17 C16 N1 119.6(3) . . ?
C21 C16 N1 122.3(3) . . ?
C21 C16 C17 118.1(3) . . ?
H5A N5 H5B 109.3 . . ?
C2 N5 H5A 109.4 . . ?
C2 N5 H5B 109.5 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C10 121.0(3) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C31 C32 C27 118.8(3) . . ?
C31 C32 C33 121.2(3) . . ?
C27 C32 C33 120.0(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 120.2(3) . . ?
C1 C6 C7 121.2(3) . . ?
C6 C1 C8 120.6(3) . . ?
C6 C1 C2 122.0(2) . . ?
C2 C1 C8 117.2(2) . . ?
N3 C8 C1 177.3(3) . . ?
C32 C31 H31 119.1 . . ?
C32 C31 C30 121.8(3) . . ?
C30 C31 H31 119.1 . . ?
N5 C2 C1 121.3(2) . . ?
N5 C2 C3 121.4(3) . . ?
C3 C2 C1 117.3(2) . . ?
N1 C13 C12 118.9(3) . . ?
C14 C13 N1 123.4(3) . . ?
C14 C13 C12 117.7(3) . . ?
C29 C28 C27 117.5(3) . . ?
N37 C28 C29 121.3(3) . . ?
N37 C28 C27 121.2(3) . . ?
C15 C10 C4 120.1(3) . . ?
C15 C10 C11 117.7(2) . . ?
C11 C10 C4 122.2(3) . . ?
C5 C4 C10 118.7(3) . . ?
C5 C4 C3 118.7(3) . . ?
C3 C4 C10 122.7(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
N17 C34 C27 178.7(3) . . ?
N2 C9 C3 177.4(3) . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 C9 117.0(2) . . ?
C4 C3 C9 121.5(2) . . ?
C41 C36 C30 121.7(3) . . ?
C37 C36 C30 120.6(3) . . ?
C37 C36 C41 117.5(3) . . ?
C31 C30 C36 118.9(3) . . ?
C31 C30 C29 118.7(3) . . ?
C29 C30 C36 122.4(3) . . ?
C13 C12 S1 119.0(2) . . ?
C11 C12 S1 120.1(2) . . ?
C11 C12 C13 120.8(3) . . ?
N1 C22 H22A 109.0 . . ?
N1 C22 H22B 109.0 . . ?
N1 C22 C23 113.1(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C38 C39 C40 116.2(3) . . ?
N33 C39 C38 122.6(3) . . ?
N33 C39 C40 121.1(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.3(3) . . ?
C37 C38 H38 119.3 . . ?
N8 C35 C29 175.6(3) . . ?
C28 C29 C35 117.5(3) . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 C35 121.0(3) . . ?
C39 N33 C47 121.9(3) . . ?
C39 N33 C48B 122.6(5) . . ?
C39 N33 C48A 113.5(5) . . ?
C47 N33 C48B 112.6(5) . . ?
C47 N33 C48A 122.0(5) . . ?
C16 C17 S1 118.7(2) . . ?
C18 C17 S1 120.8(3) . . ?
C18 C17 C16 120.4(3) . . ?
C39 C40 S2 119.8(2) . . ?
C41 C40 S2 118.1(2) . . ?
C41 C40 C39 121.5(3) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C28 N37 H37A 109.7 . . ?
C28 N37 H37B 109.0 . . ?
H37A N37 H37B 109.2 . . ?
C32 C27 C28 121.6(3) . . ?
C32 C27 C34 119.5(3) . . ?
C28 C27 C34 118.9(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
H49A C49B H49B 107.8 . . ?
C50B C49B H49A 109.1 . . ?
C50B C49B H49B 109.1 . . ?
C50B C49B C48B 112.6(7) . . ?
C48B C49B H49A 109.1 . . ?
C48B C49B H49B 109.1 . . ?
C16 C21 H21 119.4 . . ?
C16 C21 C20 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H24A C24 H24B 107.8 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.7(3) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C47 C42 S2 120.4(3) . . ?
C43 C42 S2 118.1(3) . . ?
C43 C42 C47 121.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C42 C47 N33 121.2(3) . . ?
C42 C47 C46 117.4(3) . . ?
C46 C47 N33 121.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C49B C50B H50A 107.2 . . ?
C49B C50B H50B 107.2 . . ?
H50A C50B H50B 106.8 . . ?
C51B C50B C49B 120.6(10) . . ?
C51B C50B H50A 107.2 . . ?
C51B C50B H50B 107.2 . . ?
N33 C48B C49B 115.1(6) . . ?
N33 C48B H48A 108.5 . . ?
N33 C48B H48B 108.5 . . ?
C49B C48B H48A 108.5 . . ?
C49B C48B H48B 108.5 . . ?
H48A C48B H48B 107.5 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 C22 114.1(3) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.4 . . ?
C24 C25 C26 112.7(4) . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C50B C51B H51A 109.2 . . ?
C50B C51B H51B 109.2 . . ?
C50B C51B C52B 112.0(10) . . ?
H51A C51B H51B 107.9 . . ?
C52B C51B H51A 109.2 . . ?
C52B C51B H51B 109.2 . . ?
C43 C44 C45 119.0(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C51B C52B H52A 109.5 . . ?
C51B C52B H52B 109.5 . . ?
C51B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
N33 C48A H48C 108.5 . . ?
N33 C48A H48D 108.5 . . ?
H48C C48A H48D 107.5 . . ?
C49A C48A N33 115.0(7) . . ?
C49A C48A H48C 108.5 . . ?
C49A C48A H48D 108.5 . . ?
C48A C49A H49C 109.4 . . ?
C48A C49A H49D 109.4 . . ?
C48A C49A C50A 111.1(9) . . ?
H49C C49A H49D 108.0 . . ?
C50A C49A H49C 109.4 . . ?
C50A C49A H49D 109.4 . . ?
C49A C50A H50C 109.8 . . ?
C49A C50A H50D 109.8 . . ?
H50C C50A H50D 108.2 . . ?
C51A C50A C49A 109.6(10) . . ?
C51A C50A H50C 109.8 . . ?
C51A C50A H50D 109.8 . . ?
C50A C51A H51C 109.6 . . ?
C50A C51A H51D 109.6 . . ?
C50A C51A C52A 110.4(9) . . ?
H51C C51A H51D 108.1 . . ?
C52A C51A H51C 109.6 . . ?
C52A C51A H51D 109.6 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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
S1 C17 C18 C19 178.6(3) . . . . ?
S2 C40 C41 C36 -164.5(3) . . . . ?
S2 C42 C47 N33 6.3(4) . . . . ?
S2 C42 C47 C46 -171.9(3) . . . . ?
S2 C42 C43 C44 170.0(3) . . . . ?
N1 C16 C17 S1 1.5(4) . . . . ?
N1 C16 C17 C18 179.7(3) . . . . ?
N1 C16 C21 C20 -179.3(3) . . . . ?
N1 C13 C12 S1 -5.0(4) . . . . ?
N1 C13 C12 C11 179.6(3) . . . . ?
N1 C13 C14 C15 178.8(3) . . . . ?
N1 C22 C23 C24 -51.7(4) . . . . ?
C16 N1 C13 C12 -42.3(4) . . . . ?
C16 N1 C13 C14 136.8(3) . . . . ?
C16 N1 C22 C23 142.4(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C21 C20 C19 -1.3(5) . . . . ?
N5 C2 C3 C4 177.2(3) . . . . ?
N5 C2 C3 C9 -5.8(4) . . . . ?
C15 C10 C4 C5 36.4(4) . . . . ?
C15 C10 C4 C3 -143.8(3) . . . . ?
C15 C10 C11 C12 -3.1(4) . . . . ?
C5 C6 C1 C8 176.6(3) . . . . ?
C5 C6 C1 C2 0.1(4) . . . . ?
C5 C4 C3 C2 1.6(4) . . . . ?
C5 C4 C3 C9 -175.2(3) . . . . ?
C32 C31 C30 C36 178.2(3) . . . . ?
C32 C31 C30 C29 -0.4(4) . . . . ?
C6 C5 C4 C10 -178.8(3) . . . . ?
C6 C5 C4 C3 1.4(4) . . . . ?
C6 C1 C2 N5 -178.1(3) . . . . ?
C6 C1 C2 C3 2.8(4) . . . . ?
C1 C2 C3 C4 -3.6(4) . . . . ?
C1 C2 C3 C9 173.3(3) . . . . ?
C8 C1 C2 N5 5.3(4) . . . . ?
C8 C1 C2 C3 -173.9(3) . . . . ?
C31 C32 C27 C28 -1.2(4) . . . . ?
C31 C32 C27 C34 178.4(3) . . . . ?
C31 C30 C29 C28 0.8(4) . . . . ?
C31 C30 C29 C35 -177.2(3) . . . . ?
C13 N1 C16 C17 44.6(4) . . . . ?
C13 N1 C16 C21 -133.8(3) . . . . ?
C13 N1 C22 C23 -59.0(4) . . . . ?
C10 C15 C14 C13 1.1(4) . . . . ?
C10 C4 C3 C2 -178.2(3) . . . . ?
C10 C4 C3 C9 5.0(4) . . . . ?
C10 C11 C12 S1 -173.2(2) . . . . ?
C10 C11 C12 C13 2.2(4) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C4 C5 C6 C7 177.9(3) . . . . ?
C4 C10 C11 C12 174.1(3) . . . . ?
C11 C10 C4 C5 -140.7(3) . . . . ?
C11 C10 C4 C3 39.1(4) . . . . ?
C36 C30 C29 C28 -177.6(3) . . . . ?
C36 C30 C29 C35 4.3(4) . . . . ?
C30 C36 C41 C40 174.3(3) . . . . ?
C30 C36 C37 C38 -179.4(3) . . . . ?
C12 S1 C17 C16 -37.2(3) . . . . ?
C12 S1 C17 C18 144.6(3) . . . . ?
C12 C13 C14 C15 -2.0(4) . . . . ?
C22 N1 C16 C17 -156.4(3) . . . . ?
C22 N1 C16 C21 25.2(4) . . . . ?
C22 N1 C13 C12 158.9(3) . . . . ?
C22 N1 C13 C14 -22.0(4) . . . . ?
C14 C15 C10 C4 -175.8(3) . . . . ?
C14 C15 C10 C11 1.4(4) . . . . ?
C14 C13 C12 S1 175.8(2) . . . . ?
C14 C13 C12 C11 0.4(4) . . . . ?
C39 C38 C37 C36 4.0(5) . . . . ?
C39 N33 C47 C42 27.7(5) . . . . ?
C39 N33 C47 C46 -154.2(3) . . . . ?
C39 N33 C48B C49B 75.6(9) . . . . ?
C39 N33 C48A C49A 82.1(9) . . . . ?
C39 C40 C41 C36 6.3(5) . . . . ?
C38 C39 N33 C47 159.5(3) . . . . ?
C38 C39 N33 C48B 0.3(6) . . . . ?
C38 C39 N33 C48A -2.5(6) . . . . ?
C38 C39 C40 S2 163.7(2) . . . . ?
C38 C39 C40 C41 -6.9(5) . . . . ?
C29 C28 C27 C32 1.7(4) . . . . ?
C29 C28 C27 C34 -177.9(3) . . . . ?
N33 C39 C38 C37 178.6(3) . . . . ?
N33 C39 C40 S2 -13.2(4) . . . . ?
N33 C39 C40 C41 176.3(3) . . . . ?
N33 C47 C46 C45 -176.4(3) . . . . ?
N33 C48A C49A C50A 164.6(9) . . . . ?
C17 S1 C12 C13 39.2(3) . . . . ?
C17 S1 C12 C11 -145.4(3) . . . . ?
C17 C16 C21 C20 2.3(5) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C40 S2 C42 C47 -33.4(3) . . . . ?
C40 S2 C42 C43 153.6(3) . . . . ?
C40 C39 C38 C37 1.9(5) . . . . ?
C40 C39 N33 C47 -23.9(5) . . . . ?
C40 C39 N33 C48B 176.9(5) . . . . ?
C40 C39 N33 C48A 174.1(5) . . . . ?
C41 C36 C30 C31 -127.4(3) . . . . ?
C41 C36 C30 C29 51.0(4) . . . . ?
C41 C36 C37 C38 -4.8(4) . . . . ?
N37 C28 C29 C30 -179.7(3) . . . . ?
N37 C28 C29 C35 -1.6(4) . . . . ?
N37 C28 C27 C32 179.9(3) . . . . ?
N37 C28 C27 C34 0.3(4) . . . . ?
C27 C32 C31 C30 0.6(4) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C27 C28 C29 C35 176.6(3) . . . . ?
C37 C36 C30 C31 47.0(4) . . . . ?
C37 C36 C30 C29 -134.6(3) . . . . ?
C37 C36 C41 C40 -0.3(5) . . . . ?
C49B C50B C51B C52B 173.8(9) . . . . ?
C21 C16 C17 S1 179.9(2) . . . . ?
C21 C16 C17 C18 -1.9(5) . . . . ?
C7 C6 C1 C8 -3.5(4) . . . . ?
C7 C6 C1 C2 180.0(3) . . . . ?
C42 S2 C40 C39 36.7(3) . . . . ?
C42 S2 C40 C41 -152.3(3) . . . . ?
C42 C47 C46 C45 1.8(5) . . . . ?
C42 C43 C44 C45 2.1(5) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C47 N33 C48B C49B -85.3(8) . . . . ?
C47 N33 C48A C49A -79.9(9) . . . . ?
C47 C42 C43 C44 -3.0(5) . . . . ?
C47 C46 C45 C44 -2.6(5) . . . . ?
C43 C42 C47 N33 179.2(3) . . . . ?
C43 C42 C47 C46 1.0(5) . . . . ?
C46 C45 C44 C43 0.6(6) . . . . ?
C33 C32 C31 C30 -179.0(3) . . . . ?
C33 C32 C27 C28 178.3(3) . . . . ?
C33 C32 C27 C34 -2.1(4) . . . . ?
C50B C49B C48B N33 175.9(8) . . . . ?
C48B N33 C47 C42 -171.2(4) . . . . ?
C48B N33 C47 C46 6.9(5) . . . . ?
C48B C49B C50B C51B 59.9(12) . . . . ?
C23 C24 C25 C26 -175.8(3) . . . . ?
C25 C24 C23 C22 -177.6(3) . . . . ?
C48A N33 C47 C42 -171.8(5) . . . . ?
C48A N33 C47 C46 6.4(6) . . . . ?
C48A C49A C50A C51A 64.0(13) . . . . ?
C49A C50A C51A C52A 172.0(9) . . . . ?

_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 2.248
_oxdiff_exptl_absorpt_empirical_full_min 0.655
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5140 8934 16909 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4860 0 16909 nmt -0.9994 0.0004 -0.0008 -0.0005 -0.9999 0.0009 0.5579
0.1860 1.0007

_twin_special_details            
;
Component 2 rotated by -179.9674° 
 around [-0.00 0.00 1.00] (reciprocal) or [0.27 0.09 0.96] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_400-sbamact
_database_code_depnum_ccdc_archive 'CCDC 2062770'
loop_
_audit_author_name
_audit_author_address
'Suman Bhattacharya'
;National University of Ireland, Galway
Republic of Ireland
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 N4'
_chemical_formula_sum            'C26 H18 N4'
_chemical_formula_weight         386.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.0172(3)
_cell_length_b                   14.7978(3)
_cell_length_c                   8.29705(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.9384(18)
_cell_angle_gamma                90
_cell_volume                     2063.96(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.4190
_cell_measurement_theta_min      5.2470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.613
_diffrn_reflns_theta_min         3.980
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  89.00   0.50   12.00    --    0.00  57.00  60.00  152
  2  ω    -29.00  26.00   0.50   12.00    --    0.00  77.00 120.00  110
  3  ω    -88.00  -8.00   0.50   12.00    --    0.00 -37.00 -60.00  160
  4  ω    104.00 138.00   0.50   48.00    --  107.20 -77.00-180.00   68
  5  ω     50.00 137.00   0.50   48.00    --  107.20 -82.00-120.00  174
  6  ω     28.00  73.00   0.50   48.00    --  107.20 -77.00-180.00   90
  7  ω     58.00 124.00   0.50   48.00    --  107.20 -30.00  90.00  132
  8  ω     19.00  44.00   0.50   48.00    --  107.20 -30.00  90.00   50
  9  ω     21.00  53.00   0.50   48.00    --  107.20 -82.00 -60.00   64
 10  ω     80.00 114.00   0.50   48.00    --  107.20 -82.00 -60.00   68
 11  ω     42.00 132.00   0.50   48.00    --  107.20 -61.00   0.00  180
 12  ω     61.00 115.00   0.50   48.00    --  107.20 -82.00   0.00  108
 13  ω     91.00 197.00   0.50   48.00    --  107.20  45.00 120.00  212
 14  ω     88.00 186.00   0.50   48.00    --  107.20  45.00 150.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0326279000
_diffrn_orient_matrix_UB_12      0.0963339000
_diffrn_orient_matrix_UB_13      0.0347406000
_diffrn_orient_matrix_UB_21      -0.0855989000
_diffrn_orient_matrix_UB_22      0.0372864000
_diffrn_orient_matrix_UB_23      -0.0262733000
_diffrn_orient_matrix_UB_31      -0.0038008000
_diffrn_orient_matrix_UB_32      -0.0129690000
_diffrn_orient_matrix_UB_33      0.1827699000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3233
_reflns_number_total             4377
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+0.6480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C13(H13), C3(H3), C2(H2), C22(H22), C23(H23),
 C18(H18), C16(H16), C26(H26), C17(H17), C19(H19), C20(H20), C25(H25), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C4 C 0.50113(12) 0.29252(15) -0.1596(2) 0.0516(5) Uani 1 1 d . . . . .
C12 C 0.72887(12) 0.38376(15) 0.0863(3) 0.0540(5) Uani 1 1 d . . . . .
C10 C 0.58566(12) 0.39722(14) 0.0311(2) 0.0508(5) Uani 1 1 d . . . . .
H10 H 0.539613 0.426559 0.049930 0.061 Uiso 1 1 calc R . . . .
C5 C 0.48299(12) 0.20010(15) -0.1648(3) 0.0537(5) Uani 1 1 d . . . . .
C11 C 0.65820(12) 0.42688(15) 0.1108(3) 0.0531(5) Uani 1 1 d . . . . .
H11 H 0.660340 0.475914 0.181495 0.064 Uiso 1 1 calc R . . . .
C9 C 0.57939(11) 0.32491(14) -0.0763(2) 0.0494(5) Uani 1 1 d . . . . .
N4 N 0.80249(11) 0.41024(15) 0.1713(2) 0.0658(5) Uani 1 1 d . . . . .
C8 C 0.53470(14) 0.13464(17) -0.0765(3) 0.0600(6) Uani 1 1 d . . . . .
C14 C 0.64994(12) 0.28497(16) -0.1065(3) 0.0590(6) Uani 1 1 d . . . . .
H14 H 0.647661 0.237950 -0.181452 0.071 Uiso 1 1 calc R . . . .
C6 C 0.41072(13) 0.16704(18) -0.2529(3) 0.0621(6) Uani 1 1 d . . . . .
C13 C 0.72279(13) 0.31370(17) -0.0278(3) 0.0631(6) Uani 1 1 d . . . . .
H13 H 0.768806 0.285986 -0.050942 0.076 Uiso 1 1 calc R . . . .
N3 N 0.57113(14) 0.07758(16) -0.0073(3) 0.0780(6) Uani 1 1 d . . . . .
C3 C 0.44484(13) 0.35256(17) -0.2376(3) 0.0615(6) Uani 1 1 d . . . . .
H3 H 0.455201 0.414283 -0.232051 0.074 Uiso 1 1 calc R . . . .
C1 C 0.35714(13) 0.2305(2) -0.3336(3) 0.0669(7) Uani 1 1 d . . . . .
C15 C 0.87431(13) 0.38636(18) 0.1118(3) 0.0624(6) Uani 1 1 d . . . . .
C2 C 0.37382(14) 0.3219(2) -0.3232(3) 0.0684(7) Uani 1 1 d . . . . .
H2 H 0.336855 0.363091 -0.374395 0.082 Uiso 1 1 calc R . . . .
C21 C 0.80996(14) 0.46261(17) 0.3169(3) 0.0627(6) Uani 1 1 d . . . . .
N2 N 0.39582(15) 0.07599(17) -0.2627(3) 0.0852(7) Uani 1 1 d . . . . .
H2A H 0.414640 0.050978 -0.171182 0.102 Uiso 1 1 d GR . . . .
H2B H 0.345249 0.067419 -0.282939 0.102 Uiso 1 1 d GR . . . .
C7 C 0.28420(16) 0.1977(3) -0.4228(4) 0.0901(9) Uani 1 1 d . . . . .
C22 C 0.76912(15) 0.4404(2) 0.4431(3) 0.0715(7) Uani 1 1 d . . . . .
H22 H 0.735632 0.390376 0.433253 0.086 Uiso 1 1 calc R . . . .
C23 C 0.77755(18) 0.4915(3) 0.5825(3) 0.0927(10) Uani 1 1 d . . . . .
H23 H 0.749384 0.476016 0.666004 0.111 Uiso 1 1 calc R . . . .
C18 C 1.01458(16) 0.3455(2) 0.0003(4) 0.0870(9) Uani 1 1 d . . . . .
H18 H 1.061858 0.331657 -0.037337 0.104 Uiso 1 1 calc R . . . .
C16 C 0.92984(17) 0.3328(2) 0.2014(4) 0.0848(8) Uani 1 1 d . . . . .
H16 H 0.920412 0.309259 0.300554 0.102 Uiso 1 1 calc R . . . .
C26 C 0.8596(2) 0.5366(2) 0.3350(4) 0.0952(10) Uani 1 1 d . . . . .
H26 H 0.887038 0.553063 0.250869 0.114 Uiso 1 1 calc R . . . .
C17 C 1.00064(18) 0.3134(2) 0.1446(5) 0.0937(9) Uani 1 1 d . . . . .
H17 H 1.038769 0.277671 0.207152 0.112 Uiso 1 1 calc R . . . .
C19 C 0.95884(18) 0.3988(3) -0.0910(4) 0.0947(10) Uani 1 1 d . . . . .
H19 H 0.968176 0.420966 -0.191212 0.114 Uiso 1 1 calc R . . . .
C20 C 0.88867(16) 0.4197(2) -0.0349(4) 0.0815(8) Uani 1 1 d . . . . .
H20 H 0.851180 0.456487 -0.096791 0.098 Uiso 1 1 calc R . . . .
N1 N 0.22637(17) 0.1691(3) -0.4924(4) 0.1268(12) Uani 1 1 d . . . . .
C25 C 0.8689(3) 0.5864(3) 0.4772(5) 0.1223(15) Uani 1 1 d . . . . .
H25 H 0.904009 0.635038 0.489741 0.147 Uiso 1 1 calc R . . . .
C24 C 0.8270(2) 0.5649(3) 0.6002(4) 0.1092(12) Uani 1 1 d . . . . .
H24 H 0.831996 0.599810 0.694495 0.131 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 C5 1.401(3) . ?
C4 C9 1.482(3) . ?
C4 C3 1.390(3) . ?
C12 C11 1.404(3) . ?
C12 N4 1.395(3) . ?
C12 C13 1.397(3) . ?
C10 C11 1.379(3) . ?
C10 C9 1.386(3) . ?
C5 C8 1.431(3) . ?
C5 C6 1.416(3) . ?
C9 C14 1.395(3) . ?
N4 C15 1.432(3) . ?
N4 C21 1.424(3) . ?
C8 N3 1.147(3) . ?
C14 C13 1.376(3) . ?
C6 C1 1.405(4) . ?
C6 N2 1.371(3) . ?
C3 C2 1.380(3) . ?
C1 C2 1.381(4) . ?
C1 C7 1.428(3) . ?
C15 C16 1.362(4) . ?
C15 C20 1.371(4) . ?
C21 C22 1.383(3) . ?
C21 C26 1.377(4) . ?
C7 N1 1.142(4) . ?
C22 C23 1.370(4) . ?
C23 C24 1.368(5) . ?
C18 C17 1.343(5) . ?
C18 C19 1.368(5) . ?
C16 C17 1.390(4) . ?
C26 C25 1.379(5) . ?
C19 C20 1.383(4) . ?
C25 C24 1.372(5) . ?

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
C5 C4 C9 120.51(19) . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C9 121.0(2) . . ?
N4 C12 C11 121.4(2) . . ?
N4 C12 C13 121.1(2) . . ?
C13 C12 C11 117.43(19) . . ?
C11 C10 C9 121.87(19) . . ?
C4 C5 C8 121.99(19) . . ?
C4 C5 C6 121.5(2) . . ?
C6 C5 C8 116.5(2) . . ?
C10 C11 C12 120.6(2) . . ?
C10 C9 C4 121.57(18) . . ?
C10 C9 C14 117.40(18) . . ?
C14 C9 C4 121.01(19) . . ?
C12 N4 C15 120.27(19) . . ?
C12 N4 C21 122.44(19) . . ?
C21 N4 C15 117.28(18) . . ?
N3 C8 C5 174.6(2) . . ?
C13 C14 C9 121.4(2) . . ?
C1 C6 C5 117.5(2) . . ?
N2 C6 C5 120.5(2) . . ?
N2 C6 C1 121.9(2) . . ?
C14 C13 C12 121.2(2) . . ?
C2 C3 C4 120.9(2) . . ?
C6 C1 C7 117.8(3) . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 C7 121.3(3) . . ?
C16 C15 N4 120.8(2) . . ?
C16 C15 C20 119.3(2) . . ?
C20 C15 N4 119.8(2) . . ?
C3 C2 C1 120.6(2) . . ?
C22 C21 N4 121.6(2) . . ?
C26 C21 N4 119.8(2) . . ?
C26 C21 C22 118.6(2) . . ?
N1 C7 C1 178.1(4) . . ?
C23 C22 C21 120.6(3) . . ?
C24 C23 C22 120.7(3) . . ?
C17 C18 C19 119.6(3) . . ?
C15 C16 C17 120.0(3) . . ?
C21 C26 C25 120.3(3) . . ?
C18 C17 C16 120.8(3) . . ?
C18 C19 C20 120.2(3) . . ?
C15 C20 C19 120.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C23 C24 C25 119.2(3) . . ?

_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 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.425

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

data_exp_MTPADCA
_database_code_depnum_ccdc_archive 'CCDC 2062771'
loop_
_audit_author_name
_audit_author_address
'Suman Bhattacharya'
;National University of Ireland, Galway
Republic of Ireland
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            MTPADCA
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 N4'
_chemical_formula_sum            'C27 H20 N4'
_chemical_formula_weight         400.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1420(5)
_cell_length_b                   9.8864(6)
_cell_length_c                   21.3253(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.274(5)
_cell_angle_gamma                90
_cell_volume                     2121.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5965
_cell_measurement_temperature    298
_cell_measurement_theta_max      31.0980
_cell_measurement_theta_min      3.6010
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22381
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.161
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  12.00   0.50   45.00    --   -3.60 -57.00   0.00  128
  2  ω    -19.00   7.00   0.50   45.00    --   -3.60 -57.00 -60.00   52
  3  ω    -89.00   2.00   0.50   45.00    --   -3.60 -57.00-180.00  182
  4  ω    -85.00 -33.00   0.50   45.00    --    3.60 -57.00 -30.00  104
  5  ω     -2.00  29.00   0.50   45.00    --    3.60 -64.00 140.00   62
  6  ω    -78.00 -53.00   0.50   45.00    --    3.60 -64.00 140.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0573242000
_diffrn_orient_matrix_UB_12      -0.0123048000
_diffrn_orient_matrix_UB_13      -0.0219558000
_diffrn_orient_matrix_UB_21      0.0039764000
_diffrn_orient_matrix_UB_22      0.0665224000
_diffrn_orient_matrix_UB_23      -0.0120244000
_diffrn_orient_matrix_UB_31      0.0409040000
_diffrn_orient_matrix_UB_32      -0.0237740000
_diffrn_orient_matrix_UB_33      -0.0223110000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4462
_reflns_number_total             5970
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.035
_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)+(0.0760P)²+0.7009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N001(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00C), C00D(H00D), C00G(H00G), C00J(H00J),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V)
2.c Idealised Me refined as rotating group:
 C00M(H00E,H00F,H00H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.73808(11) 0.58395(14) 0.51227(5) 0.0248(3) Uani 1 1 d . . . . .
H00A H 0.821072 0.596819 0.509660 0.030 Uiso 1 1 d GR . . . .
H00B H 0.706283 0.653283 0.529540 0.030 Uiso 1 1 d GR . . . .
N002 N -0.06317(11) 0.79045(13) 0.31792(5) 0.0208(2) Uani 1 1 d . . . . .
N003 N 0.45354(12) 0.74941(14) 0.52880(6) 0.0280(3) Uani 1 1 d . . . . .
N004 N 0.96421(12) 0.40086(16) 0.43640(6) 0.0346(3) Uani 1 1 d . . . . .
C005 C 0.33066(11) 0.64686(13) 0.36225(6) 0.0159(2) Uani 1 1 d . . . . .
C006 C -0.14188(12) 0.75282(13) 0.26110(6) 0.0174(2) Uani 1 1 d . . . . .
C007 C 0.23063(12) 0.56190(13) 0.33334(6) 0.0170(2) Uani 1 1 d . . . . .
H007 H 0.251235 0.473184 0.323819 0.020 Uiso 1 1 calc R . . . .
C008 C 0.46720(12) 0.59289(13) 0.37867(6) 0.0162(2) Uani 1 1 d . . . . .
C009 C 0.29812(13) 0.78110(14) 0.37468(6) 0.0199(3) Uani 1 1 d . . . . .
H009 H 0.363545 0.839306 0.393486 0.024 Uiso 1 1 calc R . . . .
C00A C 0.52381(12) 0.51313(13) 0.33501(6) 0.0179(2) Uani 1 1 d . . . . .
H00C H 0.474230 0.493136 0.296409 0.022 Uiso 1 1 calc R . . . .
C00B C 0.54128(12) 0.61865(13) 0.43778(6) 0.0173(2) Uani 1 1 d . . . . .
C00C C 0.48725(12) 0.69285(14) 0.48652(6) 0.0200(3) Uani 1 1 d . . . . .
C00D C 0.10111(12) 0.60791(13) 0.31862(6) 0.0182(3) Uani 1 1 d . . . . .
H00D H 0.035478 0.549546 0.300142 0.022 Uiso 1 1 calc R . . . .
C00E C 0.65242(12) 0.46297(14) 0.34790(6) 0.0187(3) Uani 1 1 d . . . . .
C00F C 0.72576(12) 0.49060(14) 0.40695(6) 0.0198(3) Uani 1 1 d . . . . .
C00G C 0.16913(13) 0.82800(13) 0.35916(6) 0.0202(3) Uani 1 1 d . . . . .
H00G H 0.149078 0.917627 0.367236 0.024 Uiso 1 1 calc R . . . .
C00H C 0.67144(12) 0.56649(14) 0.45380(6) 0.0190(3) Uani 1 1 d . . . . .
C00I C 0.06905(12) 0.74164(14) 0.33150(6) 0.0176(3) Uani 1 1 d . . . . .
C00J C -0.08245(13) 0.73607(14) 0.20602(6) 0.0207(3) Uani 1 1 d . . . . .
H00J H 0.008417 0.750194 0.206853 0.025 Uiso 1 1 calc R . . . .
C00K C 0.85849(13) 0.43904(16) 0.42234(7) 0.0247(3) Uani 1 1 d . . . . .
C00L C -0.11834(13) 0.86632(15) 0.36502(6) 0.0222(3) Uani 1 1 d . . . . .
C00M C 0.71339(13) 0.38341(16) 0.29879(6) 0.0246(3) Uani 1 1 d . . . . .
H00E H 0.645517 0.358741 0.265199 0.037 Uiso 1 1 calc GR . . . .
H00F H 0.754158 0.303102 0.317697 0.037 Uiso 1 1 calc GR . . . .
H00H H 0.779401 0.437586 0.282133 0.037 Uiso 1 1 calc GR . . . .
C00N C -0.27879(13) 0.73320(15) 0.25844(7) 0.0252(3) Uani 1 1 d . . . . .
H00N H -0.320073 0.744695 0.294609 0.030 Uiso 1 1 calc R . . . .
C00O C -0.15861(17) 0.69836(15) 0.14997(7) 0.0293(3) Uani 1 1 d . . . . .
H00O H -0.117810 0.686559 0.113683 0.035 Uiso 1 1 calc R . . . .
C00P C -0.20104(15) 0.97720(16) 0.34855(7) 0.0282(3) Uani 1 1 d . . . . .
H00P H -0.219169 1.003562 0.306475 0.034 Uiso 1 1 calc R . . . .
C00Q C -0.35360(15) 0.69644(16) 0.20173(9) 0.0338(4) Uani 1 1 d . . . . .
H00Q H -0.444818 0.683996 0.200313 0.041 Uiso 1 1 calc R . . . .
C00R C -0.29394(17) 0.67814(15) 0.14730(8) 0.0345(4) Uani 1 1 d . . . . .
H00R H -0.344224 0.652665 0.109635 0.041 Uiso 1 1 calc R . . . .
C00S C -0.08949(18) 0.83013(18) 0.42815(7) 0.0349(4) Uani 1 1 d . . . . .
H00S H -0.034971 0.756261 0.439650 0.042 Uiso 1 1 calc R . . . .
C00T C -0.25610(19) 1.04794(19) 0.39519(8) 0.0387(4) Uani 1 1 d . . . . .
H00T H -0.313569 1.119713 0.384008 0.046 Uiso 1 1 calc R . . . .
C00U C -0.1426(2) 0.9050(2) 0.47401(8) 0.0549(6) Uani 1 1 d . . . . .
H00U H -0.121291 0.882013 0.516379 0.066 Uiso 1 1 calc R . . . .
C00V C -0.2262(2) 1.0126(2) 0.45784(9) 0.0533(6) Uani 1 1 d . . . . .
H00V H -0.262224 1.060989 0.488978 0.064 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 H00A 0.8600 . ?
N001 H00B 0.8600 . ?
N001 C00H 1.3520(16) . ?
N002 C006 1.4138(16) . ?
N002 C00I 1.4200(16) . ?
N002 C00L 1.4237(17) . ?
N003 C00C 1.1491(18) . ?
N004 C00K 1.1404(19) . ?
C005 C007 1.3986(17) . ?
C005 C008 1.4840(16) . ?
C005 C009 1.4010(18) . ?
C006 C00J 1.3963(18) . ?
C006 C00N 1.3960(18) . ?
C007 H007 0.9300 . ?
C007 C00D 1.3880(17) . ?
C008 C00A 1.3977(18) . ?
C008 C00B 1.4066(16) . ?
C009 H009 0.9300 . ?
C009 C00G 1.3880(18) . ?
C00A H00C 0.9300 . ?
C00A C00E 1.3900(18) . ?
C00B C00C 1.4364(18) . ?
C00B C00H 1.4181(17) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.3971(18) . ?
C00E C00F 1.4059(18) . ?
C00E C00M 1.5038(18) . ?
C00F C00H 1.4156(18) . ?
C00F C00K 1.4380(18) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.3984(18) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.3894(19) . ?
C00L C00P 1.3978(19) . ?
C00L C00S 1.3880(19) . ?
C00M H00E 0.9600 . ?
C00M H00F 0.9600 . ?
C00M H00H 0.9600 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.392(2) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.381(2) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.390(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.387(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.388(2) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.377(2) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.377(3) . ?
C00V H00V 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
H00A N001 H00B 109.5 . . ?
C00H N001 H00A 109.8 . . ?
C00H N001 H00B 109.0 . . ?
C006 N002 C00I 120.10(10) . . ?
C006 N002 C00L 120.90(10) . . ?
C00I N002 C00L 118.72(10) . . ?
C007 C005 C008 119.42(11) . . ?
C007 C005 C009 118.50(11) . . ?
C009 C005 C008 122.08(11) . . ?
C00J C006 N002 119.68(11) . . ?
C00N C006 N002 121.48(12) . . ?
C00N C006 C00J 118.85(12) . . ?
C005 C007 H007 119.5 . . ?
C00D C007 C005 121.04(12) . . ?
C00D C007 H007 119.5 . . ?
C00A C008 C005 119.70(11) . . ?
C00A C008 C00B 118.76(11) . . ?
C00B C008 C005 121.54(11) . . ?
C005 C009 H009 119.7 . . ?
C00G C009 C005 120.59(12) . . ?
C00G C009 H009 119.7 . . ?
C008 C00A H00C 119.2 . . ?
C00E C00A C008 121.60(11) . . ?
C00E C00A H00C 119.2 . . ?
C008 C00B C00C 122.11(11) . . ?
C008 C00B C00H 121.69(11) . . ?
C00H C00B C00C 116.11(11) . . ?
N003 C00C C00B 174.26(13) . . ?
C007 C00D H00D 119.9 . . ?
C007 C00D C00I 120.19(12) . . ?
C00I C00D H00D 119.9 . . ?
C00A C00E C00F 118.98(12) . . ?
C00A C00E C00M 120.48(11) . . ?
C00F C00E C00M 120.52(11) . . ?
C00E C00F C00H 121.75(11) . . ?
C00E C00F C00K 120.62(12) . . ?
C00H C00F C00K 117.61(11) . . ?
C009 C00G H00G 119.7 . . ?
C009 C00G C00I 120.56(12) . . ?
C00I C00G H00G 119.7 . . ?
N001 C00H C00B 121.14(12) . . ?
N001 C00H C00F 121.66(11) . . ?
C00F C00H C00B 117.15(11) . . ?
C00D C00I N002 121.25(12) . . ?
C00D C00I C00G 119.09(11) . . ?
C00G C00I N002 119.66(12) . . ?
C006 C00J H00J 119.9 . . ?
C00O C00J C006 120.22(13) . . ?
C00O C00J H00J 119.9 . . ?
N004 C00K C00F 177.61(16) . . ?
C00P C00L N002 120.85(12) . . ?
C00S C00L N002 119.68(12) . . ?
C00S C00L C00P 119.47(13) . . ?
C00E C00M H00E 109.5 . . ?
C00E C00M H00F 109.5 . . ?
C00E C00M H00H 109.5 . . ?
H00E C00M H00F 109.5 . . ?
H00E C00M H00H 109.5 . . ?
H00F C00M H00H 109.5 . . ?
C006 C00N H00N 120.0 . . ?
C00Q C00N C006 120.09(14) . . ?
C00Q C00N H00N 120.0 . . ?
C00J C00O H00O 119.5 . . ?
C00R C00O C00J 121.05(15) . . ?
C00R C00O H00O 119.5 . . ?
C00L C00P H00P 120.1 . . ?
C00T C00P C00L 119.84(13) . . ?
C00T C00P H00P 120.1 . . ?
C00N C00Q H00Q 119.6 . . ?
C00R C00Q C00N 120.90(14) . . ?
C00R C00Q H00Q 119.6 . . ?
C00O C00R C00Q 118.89(13) . . ?
C00O C00R H00R 120.6 . . ?
C00Q C00R H00R 120.6 . . ?
C00L C00S H00S 120.2 . . ?
C00L C00S C00U 119.55(15) . . ?
C00U C00S H00S 120.2 . . ?
C00P C00T H00T 119.7 . . ?
C00V C00T C00P 120.51(15) . . ?
C00V C00T H00T 119.7 . . ?
C00S C00U H00U 119.4 . . ?
C00V C00U C00S 121.12(16) . . ?
C00V C00U H00U 119.4 . . ?
C00T C00V H00V 120.3 . . ?
C00U C00V C00T 119.47(16) . . ?
C00U C00V H00V 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
N002 C006 C00J C00O 179.64(12) . . . . ?
N002 C006 C00N C00Q 179.86(13) . . . . ?
N002 C00L C00P C00T 178.60(15) . . . . ?
N002 C00L C00S C00U 179.48(18) . . . . ?
C005 C007 C00D C00I 1.23(19) . . . . ?
C005 C008 C00A C00E 178.58(12) . . . . ?
C005 C008 C00B C00C 3.0(2) . . . . ?
C005 C008 C00B C00H 179.57(12) . . . . ?
C005 C009 C00G C00I 0.7(2) . . . . ?
C006 N002 C00I C00D -41.08(18) . . . . ?
C006 N002 C00I C00G 139.89(13) . . . . ?
C006 N002 C00L C00P -44.2(2) . . . . ?
C006 N002 C00L C00S 135.97(15) . . . . ?
C006 C00J C00O C00R 0.7(2) . . . . ?
C006 C00N C00Q C00R 0.3(2) . . . . ?
C007 C005 C008 C00A 44.52(17) . . . . ?
C007 C005 C008 C00B -134.70(13) . . . . ?
C007 C005 C009 C00G 0.64(19) . . . . ?
C007 C00D C00I N002 -178.88(12) . . . . ?
C007 C00D C00I C00G 0.16(19) . . . . ?
C008 C005 C007 C00D 178.49(12) . . . . ?
C008 C005 C009 C00G -179.47(12) . . . . ?
C008 C00A C00E C00F 1.6(2) . . . . ?
C008 C00A C00E C00M -176.84(13) . . . . ?
C008 C00B C00H N001 -175.33(13) . . . . ?
C008 C00B C00H C00F 1.95(19) . . . . ?
C009 C005 C007 C00D -1.62(19) . . . . ?
C009 C005 C008 C00A -135.37(13) . . . . ?
C009 C005 C008 C00B 45.41(18) . . . . ?
C009 C00G C00I N002 177.93(12) . . . . ?
C009 C00G C00I C00D -1.1(2) . . . . ?
C00A C008 C00B C00C -176.24(12) . . . . ?
C00A C008 C00B C00H 0.34(19) . . . . ?
C00A C00E C00F C00H 0.9(2) . . . . ?
C00A C00E C00F C00K 179.21(13) . . . . ?
C00B C008 C00A C00E -2.18(19) . . . . ?
C00C C00B C00H N001 1.45(19) . . . . ?
C00C C00B C00H C00F 178.73(12) . . . . ?
C00E C00F C00H N001 174.70(13) . . . . ?
C00E C00F C00H C00B -2.6(2) . . . . ?
C00I N002 C006 C00J -35.22(19) . . . . ?
C00I N002 C006 C00N 145.47(13) . . . . ?
C00I N002 C00L C00P 141.89(14) . . . . ?
C00I N002 C00L C00S -37.9(2) . . . . ?
C00J C006 C00N C00Q 0.5(2) . . . . ?
C00J C00O C00R C00Q 0.2(2) . . . . ?
C00K C00F C00H N001 -3.7(2) . . . . ?
C00K C00F C00H C00B 179.03(13) . . . . ?
C00L N002 C006 C00J 150.96(13) . . . . ?
C00L N002 C006 C00N -28.3(2) . . . . ?
C00L N002 C00I C00D 132.86(14) . . . . ?
C00L N002 C00I C00G -46.17(18) . . . . ?
C00L C00P C00T C00V 2.2(3) . . . . ?
C00L C00S C00U C00V 1.7(4) . . . . ?
C00M C00E C00F C00H 179.29(13) . . . . ?
C00M C00E C00F C00K -2.3(2) . . . . ?
C00N C006 C00J C00O -1.0(2) . . . . ?
C00N C00Q C00R C00O -0.7(2) . . . . ?
C00P C00L C00S C00U -0.3(3) . . . . ?
C00P C00T C00V C00U -0.9(4) . . . . ?
C00S C00L C00P C00T -1.6(3) . . . . ?
C00S C00U C00V C00T -1.0(4) . . . . ?

_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 1.077
_oxdiff_exptl_absorpt_empirical_full_min 0.907

