# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1347_iapy_sq
_database_code_depnum_ccdc_archive 'CCDC 2261976'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-07-16 downloaded from the CCDC.
;
_audit_creation_date             2023-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H36 N2'
_chemical_formula_sum            'C41 H36 N2'
_chemical_formula_weight         556.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
_chemical_oxdiff_usercomment     'YELLOW BLOCK'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.0628(4)
_cell_length_b                   8.5606(2)
_cell_length_c                   49.7827(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.480(3)
_cell_angle_gamma                90
_cell_volume                     6364.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10038
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      79.0660
_cell_measurement_theta_min      5.3440
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            17854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.510
_diffrn_reflns_theta_min         5.377
_diffrn_ambient_temperature      136(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -5.00   0.50   12.23    --    0.00 -82.00 -60.00   52
  2  ω     -9.00  17.00   0.50   12.23    --    0.00  57.00 120.00   52
  3  ω    -23.00  88.00   0.50   12.23    --    0.00  57.00  60.00  222
  4  ω    -70.00 -45.00   0.50   12.23    --    0.00 -82.00 -60.00   50
  5  ω     25.00  80.00   0.50   12.23    --    0.00  57.00 120.00  110
  6  ω     69.00 123.00   0.50   48.93    --  107.20 -30.00 120.00  108
  7  ω     24.00  50.00   0.50   48.93    --  107.20 -30.00 120.00   52
  8  ω     28.00 126.00   0.50   48.93    --  107.20 -45.00 150.00  196
  9  ω    104.00 130.00   0.50   48.93    --  107.20 -61.00 150.00   52
 10  ω     38.00  78.00   0.50   48.93    --  107.20 -61.00 150.00   80
 11  ω     45.00  71.00   0.50   48.93    --  107.20 -82.00 -30.00   52
 12  ω    104.00 136.00   0.50   48.93    --  107.20 -82.00 -30.00   64
 13  ω     20.00 135.00   0.50   48.93    --  107.20 -77.00 -60.00  230
 14  ω     89.00 179.00   0.50   48.93    --  107.20  15.00 -60.00  180
 15  ω     28.00 105.00   0.50   48.93    --  107.20 -61.00 -60.00  154
;
_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      -0.0862998000
_diffrn_orient_matrix_UB_12      -0.0371937000
_diffrn_orient_matrix_UB_13      0.0122410000
_diffrn_orient_matrix_UB_21      -0.0536080000
_diffrn_orient_matrix_UB_22      0.0032766000
_diffrn_orient_matrix_UB_23      -0.0285401000
_diffrn_orient_matrix_UB_31      0.0175610000
_diffrn_orient_matrix_UB_32      -0.1761302000
_diffrn_orient_matrix_UB_33      -0.0031319000
_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                5380
_reflns_number_total             6709
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.067
_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)+(0.1374P)²+6.0642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2556
_refine_special_details          
'The atoms C29-C41 and N1 are disorcered over two positions and have been refined with 0.54(1) and 0.46(1) occupancies. The systems is a DMSO solvate. The solvent moelcule is disordered over the the C2 symmetry axes and the glide plane. The electron denisty due to the solvent molecule was treated using SQUEEZE routine of PLATON.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(N1A)=Sof(C37A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C34B)=
 Sof(C38A)=Sof(H38A)=Sof(C29B)=Sof(H29B)=Sof(C39A)=Sof(H39A)=Sof(C31B)=
 Sof(C30B)=Sof(H30B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=Sof(C32B)=
 Sof(H32B)=Sof(C33B)=Sof(H33B)=1-FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=
 Sof(C32A)=Sof(H32A)=Sof(C34A)=Sof(C33A)=Sof(H33A)=Sof(C29A)=Sof(H29E)=Sof(N1B)=
 Sof(C41B)=Sof(H41B)=Sof(C40B)=Sof(H40B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=
 Sof(H39B)=Sof(C37B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C11(H11), C14(H14), C8(H8), C26(H26), C24(H24), C9(H9), C17(H17),
 C18(H18), C10(H10), C25(H25), C41A(H41A), C40A(H40A), C20(H20), C19(H19),
 C38A(H38A), C29B(H29B), C39A(H39A), C30A(H30A), C30B(H30B), C35B(H35B),
 C36B(H36B), C32B(H32B), C35A(H35A), C36A(H36A), C32A(H32A), C33A(H33A),
 C33B(H33B), C29A(H29E), C41B(H41B), C40B(H40B), C38B(H38B), C39B(H39B)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29C,H29D)
;
_atom_sites_solution_hydrogens   geom
_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
C15 C 0.34405(16) 0.3656(3) 0.35125(4) 0.0502(5) Uani 1 1 d . . . . .
C13 C 0.38956(16) 0.4592(3) 0.33192(5) 0.0503(5) Uani 1 1 d . . . . .
C28 C 0.31602(17) 0.2102(3) 0.34514(5) 0.0513(5) Uani 1 1 d . . . . .
N5 N 0.49060(14) 0.6111(3) 0.31460(5) 0.0606(5) Uani 1 1 d . . . . .
C21 C 0.28519(19) 0.3432(3) 0.39525(5) 0.0586(6) Uani 1 1 d . . . . .
C16 C 0.32737(16) 0.4333(3) 0.37595(4) 0.0510(5) Uani 1 1 d . . . . .
C12 C 0.35160(15) 0.5136(3) 0.30563(4) 0.0478(5) Uani 1 1 d . . . . .
C27 C 0.33087(18) 0.1356(3) 0.32039(5) 0.0568(6) Uani 1 1 d . . . . .
H27 H 0.360263 0.191734 0.307651 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2728(2) 0.1216(3) 0.36417(5) 0.0600(6) Uani 1 1 d . . . . .
C7 C 0.41559(16) 0.6099(3) 0.29567(5) 0.0520(6) Uani 1 1 d . . . . .
N1A N 0.0444(6) -0.3195(13) 0.51798(17) 0.0479(17) Uani 0.544(6) 1 d . . P A 1
C11 C 0.26987(16) 0.4889(3) 0.28967(5) 0.0546(6) Uani 1 1 d . . . . .
H11 H 0.225603 0.424313 0.295951 0.066 Uiso 1 1 calc R U . . .
C14 C 0.47418(16) 0.5214(3) 0.33621(5) 0.0580(6) Uani 1 1 d . . . . .
H14 H 0.515711 0.504633 0.352007 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2577(2) 0.1886(4) 0.38916(5) 0.0638(7) Uani 1 1 d . . . . .
C8 C 0.3992(2) 0.6860(3) 0.27063(5) 0.0642(7) Uani 1 1 d . . . . .
H8 H 0.442120 0.754043 0.264473 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3040(2) -0.0135(3) 0.31467(5) 0.0639(7) Uani 1 1 d . . . . .
H26 H 0.314313 -0.060068 0.298030 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2460(2) -0.0349(4) 0.35710(5) 0.0697(8) Uani 1 1 d . . . . .
H24 H 0.217137 -0.095008 0.369467 0.084 Uiso 1 1 calc R U . . .
C37A C -0.0091(9) -0.2507(19) 0.4975(2) 0.047(2) Uani 0.544(6) 1 d . . P A 1
C9 C 0.3176(2) 0.6573(4) 0.25531(5) 0.0671(7) Uani 1 1 d . . . . .
H9 H 0.304641 0.705366 0.238052 0.081 Uiso 1 1 calc R U . . .
C17 C 0.34927(19) 0.5921(3) 0.38257(5) 0.0603(6) Uani 1 1 d . . . . .
H17 H 0.375903 0.653979 0.369937 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3334(2) 0.6576(4) 0.40619(6) 0.0779(9) Uani 1 1 d . . . . .
H18 H 0.348041 0.764123 0.409807 0.094 Uiso 1 1 calc R U . . .
C10 C 0.2539(2) 0.5600(4) 0.26442(5) 0.0641(7) Uani 1 1 d . . . . .
H10 H 0.198800 0.542000 0.253237 0.077 Uiso 1 1 calc R U . . .
C25 C 0.2607(2) -0.0995(4) 0.33337(6) 0.0718(8) Uani 1 1 d . . . . .
H25 H 0.241735 -0.203572 0.329208 0.086 Uiso 1 1 calc R U . . .
C41A C 0.015(2) -0.401(3) 0.5394(5) 0.058(4) Uani 0.544(6) 1 d . . P A 2
H41A H 0.048248 -0.461834 0.553226 0.069 Uiso 0.544(6) 1 calc R U P A 2
C40A C -0.0857(13) -0.433(2) 0.5352(4) 0.050(3) Uani 0.544(6) 1 d . . P A 1
H40A H -0.113373 -0.503892 0.546180 0.060 Uiso 0.544(6) 1 calc R U P A 1
C20 C 0.2715(3) 0.4181(4) 0.42012(5) 0.0799(10) Uani 1 1 d . . . . .
H20 H 0.244774 0.360218 0.433236 0.096 Uiso 1 1 calc R U . . .
C34B C 0.0646(6) -0.1637(10) 0.48558(14) 0.0495(16) Uani 0.544(6) 1 d . . P A 2
C19 C 0.2950(3) 0.5672(5) 0.42555(6) 0.0905(12) Uani 1 1 d . . . . .
H19 H 0.285867 0.612162 0.442422 0.109 Uiso 1 1 calc R U . . .
C38A C -0.0987(13) -0.2553(18) 0.4960(4) 0.057(3) Uani 0.544(6) 1 d . . P A 1
H38A H -0.135660 -0.198762 0.482441 0.069 Uiso 0.544(6) 1 calc R U P A 1
C29B C 0.1951(5) 0.1135(7) 0.40707(12) 0.0489(12) Uani 0.544(6) 1 d . . P A 2
H29B H 0.134278 0.096452 0.399949 0.059 Uiso 0.544(6) 1 calc R U P A 2
C5 C 0.5614(2) 0.8741(5) 0.32201(7) 0.0848(10) Uani 1 1 d . . . . .
H5A H 0.617634 0.930999 0.320329 0.102 Uiso 1 1 calc R U . . .
H5B H 0.512623 0.924990 0.309849 0.102 Uiso 1 1 calc R U . . .
C39A C -0.1351(11) -0.343(2) 0.5145(5) 0.064(4) Uani 0.544(6) 1 d . . P A 1
H39A H -0.198483 -0.344472 0.513513 0.077 Uiso 0.544(6) 1 calc R U P A 1
C6 C 0.5709(2) 0.7037(4) 0.31298(7) 0.0764(9) Uani 1 1 d . . . . .
H6A H 0.584652 0.702639 0.294064 0.092 Uiso 1 1 calc R U . . .
H6B H 0.621933 0.654874 0.324514 0.092 Uiso 1 1 calc R U . . .
C4 C 0.5415(2) 0.8855(5) 0.35051(7) 0.0800(9) Uani 1 1 d . . . . .
H4A H 0.581000 0.812729 0.361995 0.096 Uiso 1 1 calc R U . . .
H4B H 0.478785 0.853235 0.351260 0.096 Uiso 1 1 calc R U . . .
C31B C 0.1684(4) -0.0077(7) 0.45106(12) 0.0452(11) Uani 0.544(6) 1 d . . P A 2
C2 C 0.5226(3) 1.0543(5) 0.39008(8) 0.0918(11) Uani 1 1 d . . . . .
H2A H 0.457412 1.033726 0.388309 0.110 Uiso 1 1 calc R U . . .
H2B H 0.553749 0.972796 0.401884 0.110 Uiso 1 1 calc R U . . .
C3 C 0.5552(2) 1.0507(5) 0.36181(8) 0.0911(11) Uani 1 1 d . . . . .
H3A H 0.520600 1.126284 0.349551 0.109 Uiso 1 1 calc R U . . .
H3B H 0.619307 1.079485 0.363403 0.109 Uiso 1 1 calc R U . . .
C30A C 0.1573(4) 0.1006(7) 0.41966(12) 0.0529(15) Uani 0.456(6) 1 d . . P A 1
H30A H 0.124137 0.189971 0.412960 0.063 Uiso 0.456(6) 1 calc R U P A 1
C30B C 0.2231(3) 0.0715(5) 0.43216(8) 0.0464(12) Uani 0.544(6) 1 d . . P A 2
H30B H 0.283781 0.093630 0.438870 0.056 Uiso 0.544(6) 1 calc R U P A 2
C35B C 0.1575(4) -0.1749(6) 0.48892(12) 0.0512(12) Uani 0.544(6) 1 d . . P A 2
H35B H 0.186479 -0.237274 0.503242 0.061 Uiso 0.544(6) 1 calc R U P A 2
C29 C 0.5422(3) 1.2087(4) 0.40190(9) 0.0975(12) Uani 1 1 d . . . . .
H29A H 0.507102 1.287708 0.390925 0.146 Uiso 1 1 calc R U . . .
H29C H 0.606176 1.231290 0.402304 0.146 Uiso 1 1 calc R U . . .
H29D H 0.526583 1.210751 0.420400 0.146 Uiso 1 1 calc R U . . .
C31A C 0.1200(6) 0.0065(8) 0.43986(15) 0.0548(17) Uani 0.456(6) 1 d . . P A 1
C36B C 0.2087(4) -0.0984(6) 0.47209(10) 0.0512(12) Uani 0.544(6) 1 d . . P A 2
H36B H 0.272089 -0.108118 0.474975 0.061 Uiso 0.544(6) 1 calc R U P A 2
C32B C 0.0778(6) 0.0108(6) 0.44765(11) 0.0514(12) Uani 0.544(6) 1 d . . P A 2
H32B H 0.050149 0.075918 0.433528 0.062 Uiso 0.544(6) 1 calc R U P A 2
C35A C 0.1239(5) -0.1791(8) 0.47604(15) 0.0559(16) Uani 0.456(6) 1 d . . P A 1
H35A H 0.157823 -0.249009 0.488135 0.067 Uiso 0.456(6) 1 calc R U P A 1
C36A C 0.1664(5) -0.0967(10) 0.45772(15) 0.0558(17) Uani 0.456(6) 1 d . . P A 1
H36A H 0.228817 -0.111167 0.457380 0.067 Uiso 0.456(6) 1 calc R U P A 1
C32A C 0.0278(6) 0.0287(7) 0.44220(12) 0.0540(15) Uani 0.456(6) 1 d . . P A 1
H32A H -0.005465 0.103134 0.430854 0.065 Uiso 0.456(6) 1 calc R U P A 1
C34A C 0.0343(6) -0.1634(13) 0.47738(19) 0.0490(19) Uani 0.456(6) 1 d . . P A 1
C33A C -0.0151(6) -0.0553(10) 0.46057(16) 0.0545(18) Uani 0.456(6) 1 d . . P A
1
H33A H -0.076963 -0.039486 0.461701 0.065 Uiso 0.456(6) 1 calc R U P A 1
C33B C 0.0245(5) -0.0664(8) 0.46502(14) 0.0519(14) Uani 0.544(6) 1 d . . P A 2
H33B H -0.038597 -0.051909 0.462657 0.062 Uiso 0.544(6) 1 calc R U P A 2
C29A C 0.2329(6) 0.0730(8) 0.40987(13) 0.0513(17) Uani 0.456(6) 1 d . . P A 1
H29E H 0.269597 -0.014396 0.415486 0.062 Uiso 0.456(6) 1 calc R U P A 1
N1B N 0.0592(8) -0.3219(16) 0.52703(16) 0.047(2) Uani 0.456(6) 1 d . . P A 2
C41B C 0.001(3) -0.410(3) 0.5381(7) 0.067(8) Uani 0.456(6) 1 d . . P A 1
H41B H 0.036519 -0.453104 0.553404 0.081 Uiso 0.456(6) 1 calc R U P A 1
C40B C -0.075(2) -0.422(3) 0.5372(6) 0.078(8) Uani 0.456(6) 1 d . . P A 2
H40B H -0.099769 -0.464627 0.552081 0.094 Uiso 0.456(6) 1 calc R U P A 2
C38B C -0.0806(16) -0.293(2) 0.4965(4) 0.060(4) Uani 0.456(6) 1 d . . P A 2
H38B H -0.109307 -0.256176 0.479526 0.072 Uiso 0.456(6) 1 calc R U P A 2
C39B C -0.1312(18) -0.382(3) 0.5140(6) 0.068(5) Uani 0.456(6) 1 d . . P A 2
H39B H -0.192841 -0.408100 0.510293 0.081 Uiso 0.456(6) 1 calc R U P A 2
C37B C 0.0128(9) -0.2585(19) 0.5045(3) 0.039(3) Uani 0.456(6) 1 d . . P A 2


_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
C15 C13 1.487(3) . ?
C15 C28 1.417(4) . ?
C15 C16 1.411(3) . ?
C13 C12 1.436(3) . ?
C13 C14 1.372(4) . ?
C28 C27 1.431(3) . ?
C28 C23 1.434(3) . ?
N5 C7 1.374(3) . ?
N5 C14 1.370(3) . ?
N5 C6 1.457(4) . ?
C21 C16 1.443(3) . ?
C21 C22 1.407(4) . ?
C21 C20 1.433(4) . ?
C16 C17 1.427(4) . ?
C12 C7 1.407(3) . ?
C12 C11 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.358(4) . ?
C23 C22 1.415(4) . ?
C23 C24 1.430(4) . ?
C7 C8 1.399(4) . ?
N1A C37A 1.352(9) . ?
N1A C41B 1.49(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(4) . ?
C14 H14 0.9500 . ?
C22 C29B 1.522(7) . ?
C22 C29A 1.511(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.411(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.349(4) . ?
C37A C38A 1.34(2) . ?
C37A C34A 1.47(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.351(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.417(4) . ?
C10 H10 0.9500 . ?
C25 H25 0.9500 . ?
C41A H41A 0.9500 . ?
C41A N1B 1.18(3) . ?
C41A C40B 1.35(4) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.41(3) . ?
C40A C41B 1.30(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.342(5) . ?
C34B C35B 1.391(9) . ?
C34B C33B 1.395(9) . ?
C34B C37B 1.532(18) . ?
C19 H19 0.9500 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.36(3) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.315(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.539(5) . ?
C5 C4 1.491(5) . ?
C39A H39A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.526(5) . ?
C31B C30B 1.492(7) . ?
C31B C36B 1.379(8) . ?
C31B C32B 1.363(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.550(6) . ?
C2 C29 1.462(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.457(9) . ?
C30A C29A 1.317(10) . ?
C30B H30B 0.9500 . ?
C35B H35B 0.9500 . ?
C35B C36B 1.376(7) . ?
C29 H29A 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C31A C36A 1.378(9) . ?
C31A C32A 1.422(9) . ?
C36B H36B 0.9500 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.418(10) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.376(9) . ?
C35A C34A 1.366(11) . ?
C36A H36A 0.9500 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.387(10) . ?
C34A C33A 1.396(10) . ?
C33A H33A 0.9500 . ?
C33B H33B 0.9500 . ?
C29A H29E 0.9500 . ?
N1B C37B 1.354(10) . ?
C41B H41B 0.9500 . ?
C40B H40B 0.9500 . ?
C40B C39B 1.38(4) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.45(4) . ?
C38B C37B 1.44(3) . ?
C39B H39B 0.9500 . ?

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
C28 C15 C13 121.1(2) . . ?
C16 C15 C13 119.5(2) . . ?
C16 C15 C28 119.4(2) . . ?
C12 C13 C15 127.0(2) . . ?
C14 C13 C15 127.3(2) . . ?
C14 C13 C12 105.5(2) . . ?
C15 C28 C27 121.9(2) . . ?
C15 C28 C23 120.2(2) . . ?
C27 C28 C23 117.9(2) . . ?
C7 N5 C6 125.5(3) . . ?
C14 N5 C7 108.6(2) . . ?
C14 N5 C6 125.7(3) . . ?
C22 C21 C16 120.1(2) . . ?
C22 C21 C20 122.4(2) . . ?
C20 C21 C16 117.5(3) . . ?
C15 C16 C21 120.3(2) . . ?
C15 C16 C17 122.1(2) . . ?
C17 C16 C21 117.7(2) . . ?
C7 C12 C13 107.5(2) . . ?
C11 C12 C13 133.5(2) . . ?
C11 C12 C7 118.9(2) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 C28 121.6(2) . . ?
C26 C27 H27 119.2 . . ?
C22 C23 C28 120.3(2) . . ?
C22 C23 C24 121.6(2) . . ?
C24 C23 C28 118.1(2) . . ?
N5 C7 C12 107.6(2) . . ?
N5 C7 C8 129.9(3) . . ?
C8 C7 C12 122.5(3) . . ?
C37A N1A C41B 117.6(18) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.5 . . ?
C13 C14 H14 124.6 . . ?
N5 C14 C13 110.7(2) . . ?
N5 C14 H14 124.6 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 C29B 117.3(3) . . ?
C21 C22 C29A 124.1(3) . . ?
C23 C22 C29B 121.8(3) . . ?
C23 C22 C29A 114.6(4) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 H8 121.6 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
N1A C37A C34A 117.5(11) . . ?
C38A C37A N1A 121.6(15) . . ?
C38A C37A C34A 120.8(12) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(2) . . ?
C10 C9 H9 119.0 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
N1B C41A H41A 114.5 . . ?
N1B C41A C40B 131(3) . . ?
C40B C41A H41A 114.5 . . ?
C39A C40A H40A 122.5 . . ?
C41B C40A H40A 122.5 . . ?
C41B C40A C39A 115(2) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
C35B C34B C33B 117.5(7) . . ?
C35B C34B C37B 118.3(8) . . ?
C33B C34B C37B 124.1(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C37A C38A H38A 121.0 . . ?
C37A C38A C39A 118.1(15) . . ?
C39A C38A H38A 121.0 . . ?
C22 C29B H29B 119.2 . . ?
C30B C29B C22 121.7(5) . . ?
C30B C29B H29B 119.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 112.2(3) . . ?
C40A C39A H39A 117.5 . . ?
C38A C39A C40A 125.0(16) . . ?
C38A C39A H39A 117.5 . . ?
N5 C6 C5 113.0(2) . . ?
N5 C6 H6A 109.0 . . ?
N5 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C5 C4 C3 112.2(3) . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C36B C31B C30B 120.7(5) . . ?
C32B C31B C30B 119.7(6) . . ?
C32B C31B C36B 119.7(5) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C29 C2 H2A 110.1 . . ?
C29 C2 H2B 110.1 . . ?
C29 C2 C3 108.2(4) . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C31A C30A H30A 117.1 . . ?
C29A C30A H30A 117.1 . . ?
C29A C30A C31A 125.8(6) . . ?
C29B C30B C31B 126.0(5) . . ?
C29B C30B H30B 117.0 . . ?
C31B C30B H30B 117.0 . . ?
C34B C35B H35B 119.0 . . ?
C36B C35B C34B 122.0(6) . . ?
C36B C35B H35B 119.0 . . ?
C2 C29 H29A 109.5 . . ?
C2 C29 H29C 109.5 . . ?
C2 C29 H29D 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29A C29 H29D 109.5 . . ?
H29C C29 H29D 109.5 . . ?
C36A C31A C30A 126.2(7) . . ?
C36A C31A C32A 116.9(6) . . ?
C32A C31A C30A 116.8(6) . . ?
C31B C36B H36B 119.9 . . ?
C35B C36B C31B 120.2(5) . . ?
C35B C36B H36B 119.9 . . ?
C31B C32B H32B 119.7 . . ?
C31B C32B C33B 120.5(6) . . ?
C33B C32B H32B 119.7 . . ?
C36A C35A H35A 119.0 . . ?
C34A C35A H35A 119.0 . . ?
C34A C35A C36A 122.1(7) . . ?
C31A C36A H36A 119.5 . . ?
C35A C36A C31A 121.0(6) . . ?
C35A C36A H36A 119.5 . . ?
C31A C32A H32A 119.0 . . ?
C33A C32A C31A 121.9(6) . . ?
C33A C32A H32A 119.0 . . ?
C35A C34A C37A 120.9(8) . . ?
C35A C34A C33A 119.3(8) . . ?
C33A C34A C37A 119.7(9) . . ?
C32A C33A C34A 118.7(8) . . ?
C32A C33A H33A 120.6 . . ?
C34A C33A H33A 120.6 . . ?
C34B C33B C32B 120.0(6) . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C22 C29A H29E 122.0 . . ?
C30A C29A C22 115.9(6) . . ?
C30A C29A H29E 122.0 . . ?
C41A N1B C37B 113(2) . . ?
N1A C41B H41B 119.1 . . ?
C40A C41B N1A 122(3) . . ?
C40A C41B H41B 119.1 . . ?
C41A C40B H40B 118.8 . . ?
C41A C40B C39B 122(3) . . ?
C39B C40B H40B 118.8 . . ?
C39B C38B H38B 119.7 . . ?
C37B C38B H38B 119.7 . . ?
C37B C38B C39B 120.7(19) . . ?
C40B C39B C38B 108(2) . . ?
C40B C39B H39B 125.8 . . ?
C38B C39B H39B 125.8 . . ?
N1B C37B C34B 118.2(11) . . ?
N1B C37B C38B 121.9(15) . . ?
C38B C37B C34B 119.5(13) . . ?

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
C15 C13 C12 C7 174.3(2) . . . . ?
C15 C13 C12 C11 -6.1(4) . . . . ?
C15 C13 C14 N5 -175.1(2) . . . . ?
C15 C28 C27 C26 179.9(2) . . . . ?
C15 C28 C23 C22 0.0(4) . . . . ?
C15 C28 C23 C24 -179.8(2) . . . . ?
C15 C16 C17 C18 180.0(3) . . . . ?
C13 C15 C28 C27 0.7(4) . . . . ?
C13 C15 C28 C23 179.6(2) . . . . ?
C13 C15 C16 C21 -178.5(2) . . . . ?
C13 C15 C16 C17 2.8(4) . . . . ?
C13 C12 C7 N5 1.7(3) . . . . ?
C13 C12 C7 C8 -178.3(2) . . . . ?
C13 C12 C11 C10 -179.6(3) . . . . ?
C28 C15 C13 C12 66.3(3) . . . . ?
C28 C15 C13 C14 -118.9(3) . . . . ?
C28 C15 C16 C21 2.3(4) . . . . ?
C28 C15 C16 C17 -176.3(2) . . . . ?
C28 C27 C26 C25 -0.4(4) . . . . ?
C28 C23 C22 C21 0.2(4) . . . . ?
C28 C23 C22 C29B 166.6(4) . . . . ?
C28 C23 C22 C29A -165.8(4) . . . . ?
C28 C23 C24 C25 0.2(5) . . . . ?
N5 C7 C8 C9 177.4(3) . . . . ?
C21 C16 C17 C18 1.3(4) . . . . ?
C21 C22 C29B C30B -71.7(6) . . . . ?
C21 C22 C29A C30A 70.4(7) . . . . ?
C21 C20 C19 C18 1.2(6) . . . . ?
C16 C15 C13 C12 -112.8(3) . . . . ?
C16 C15 C13 C14 61.9(4) . . . . ?
C16 C15 C28 C27 179.8(2) . . . . ?
C16 C15 C28 C23 -1.3(4) . . . . ?
C16 C21 C22 C23 0.9(4) . . . . ?
C16 C21 C22 C29B -166.1(4) . . . . ?
C16 C21 C22 C29A 165.4(4) . . . . ?
C16 C21 C20 C19 1.1(5) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C12 C13 C14 N5 0.6(3) . . . . ?
C12 C7 C8 C9 -2.6(4) . . . . ?
C12 C11 C10 C9 -1.3(4) . . . . ?
C27 C28 C23 C22 179.0(3) . . . . ?
C27 C28 C23 C24 -0.8(4) . . . . ?
C27 C26 C25 C24 -0.3(5) . . . . ?
C23 C28 C27 C26 1.0(4) . . . . ?
C23 C22 C29B C30B 121.6(5) . . . . ?
C23 C22 C29A C30A -124.4(6) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C7 N5 C14 C13 0.5(3) . . . . ?
C7 N5 C6 C5 80.9(4) . . . . ?
C7 C12 C11 C10 0.0(4) . . . . ?
C7 C8 C9 C10 1.2(4) . . . . ?
N1A C37A C38A C39A -6(2) . . . . ?
N1A C37A C34A C35A 13.8(17) . . . . ?
N1A C37A C34A C33A -161.9(11) . . . . ?
C11 C12 C7 N5 -178.0(2) . . . . ?
C11 C12 C7 C8 2.0(4) . . . . ?
C14 C13 C12 C7 -1.4(3) . . . . ?
C14 C13 C12 C11 178.2(3) . . . . ?
C14 N5 C7 C12 -1.4(3) . . . . ?
C14 N5 C7 C8 178.6(3) . . . . ?
C14 N5 C6 C5 -93.1(4) . . . . ?
C22 C21 C16 C15 -2.1(4) . . . . ?
C22 C21 C16 C17 176.5(3) . . . . ?
C22 C21 C20 C19 -177.7(4) . . . . ?
C22 C23 C24 C25 -179.6(3) . . . . ?
C22 C29B C30B C31B -177.8(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C24 C23 C22 C21 180.0(3) . . . . ?
C24 C23 C22 C29B -13.6(5) . . . . ?
C24 C23 C22 C29A 14.1(5) . . . . ?
C37A N1A C41B C40A 5(3) . . . . ?
C37A C38A C39A C40A -1(3) . . . . ?
C37A C34A C33A C32A 178.4(9) . . . . ?
C17 C18 C19 C20 -2.3(6) . . . . ?
C41A N1B C37B C34B -175.1(14) . . . . ?
C41A N1B C37B C38B -2(2) . . . . ?
C41A C40B C39B C38B -11(3) . . . . ?
C20 C21 C16 C15 179.0(3) . . . . ?
C20 C21 C16 C17 -2.3(4) . . . . ?
C20 C21 C22 C23 179.6(3) . . . . ?
C20 C21 C22 C29B 12.7(5) . . . . ?
C20 C21 C22 C29A -15.8(6) . . . . ?
C34B C35B C36B C31B -0.3(8) . . . . ?
C38A C37A C34A C35A -169.1(13) . . . . ?
C38A C37A C34A C33A 15.1(19) . . . . ?
C5 C4 C3 C2 173.6(3) . . . . ?
C39A C40A C41B N1A -10(3) . . . . ?
C6 N5 C7 C12 -176.3(2) . . . . ?
C6 N5 C7 C8 3.8(4) . . . . ?
C6 N5 C14 C13 175.4(3) . . . . ?
C6 C5 C4 C3 165.6(3) . . . . ?
C4 C5 C6 N5 59.3(4) . . . . ?
C31B C32B C33B C34B -0.8(8) . . . . ?
C30A C31A C36A C35A 179.7(7) . . . . ?
C30A C31A C32A C33A 179.5(7) . . . . ?
C30B C31B C36B C35B -178.0(4) . . . . ?
C30B C31B C32B C33B 178.5(4) . . . . ?
C35B C34B C33B C32B 2.9(9) . . . . ?
C35B C34B C37B N1B 13.8(15) . . . . ?
C35B C34B C37B C38B -159.2(11) . . . . ?
C29 C2 C3 C4 175.5(3) . . . . ?
C31A C30A C29A C22 -179.6(6) . . . . ?
C31A C32A C33A C34A 0.6(12) . . . . ?
C36B C31B C30B C29B 154.9(5) . . . . ?
C36B C31B C32B C33B -2.0(7) . . . . ?
C32B C31B C30B C29B -25.7(7) . . . . ?
C32B C31B C36B C35B 2.6(7) . . . . ?
C35A C34A C33A C32A 2.6(13) . . . . ?
C36A C31A C32A C33A -3.3(11) . . . . ?
C36A C35A C34A C37A -178.9(10) . . . . ?
C36A C35A C34A C33A -3.1(14) . . . . ?
C32A C31A C36A C35A 2.9(11) . . . . ?
C34A C37A C38A C39A 177.4(16) . . . . ?
C34A C35A C36A C31A 0.3(13) . . . . ?
C33B C34B C35B C36B -2.4(9) . . . . ?
C33B C34B C37B N1B -166.3(9) . . . . ?
C33B C34B C37B C38B 20.7(17) . . . . ?
C29A C30A C31A C36A 20.4(12) . . . . ?
C29A C30A C31A C32A -162.8(7) . . . . ?
N1B C41A C40B C39B 19(4) . . . . ?
C41B N1A C37A C38A 4(2) . . . . ?
C41B N1A C37A C34A -178.9(16) . . . . ?
C41B C40A C39A C38A 9(3) . . . . ?
C40B C41A N1B C37B -11(3) . . . . ?
C39B C38B C37B C34B -179.8(15) . . . . ?
C39B C38B C37B N1B 7(2) . . . . ?
C37B C34B C35B C36B 177.4(7) . . . . ?
C37B C34B C33B C32B -176.9(8) . . . . ?
C37B C38B C39B C40B 0(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 1.910
_oxdiff_exptl_absorpt_empirical_full_min 0.601
