# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_240529_auto
_database_code_depnum_ccdc_archive 'CCDC 2496062'
loop_
_audit_author_name
_audit_author_address
'Tienan Jin'
;Graduate School of Science, Tohoku University
Japan
;
_audit_update_record             
;
2025-10-17 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H18 N2), C7 H8'
_chemical_formula_sum            'C67 H44 N4'
_chemical_formula_weight         905.06
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H68N2SSi6
_chemical_oxdiff_usercomment     '100 K,block, 0.2 0.2 0.2 colorless'
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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   21.1210(3)
_cell_length_b                   15.8687(2)
_cell_length_c                   14.1284(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5909(14)
_cell_angle_gamma                90
_cell_volume                     4735.08(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38826
_cell_measurement_temperature    99.90(14)
_cell_measurement_theta_max      31.8950
_cell_measurement_theta_min      2.5720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51619
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.996
_diffrn_reflns_theta_min         2.567
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.90(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  10.00   0.50    0.17    --   13.77 -77.00-180.00   50
  2  ω      2.00  47.00   0.50    0.17    --   13.77 -99.00 -30.00   90
  3  ω    -15.00  37.00   0.50    0.17    --   13.77 -77.00  30.00  104
  4  ω      2.00  47.00   0.50    0.17    --   13.77 -99.00 150.00   90
  5  ω    -67.00 -16.00   0.50    0.17    --   13.77 -19.00  60.00  102
  6  ω      2.00  47.00   0.50    0.17    --   13.77 -99.00 -60.00   90
  7  ω    -54.00   3.00   0.50    0.17    --  -11.74 -57.00 -90.00  114
  8  ω     -1.00  60.00   0.50    0.17    --   13.77  57.00-180.00  122
  9  ω     -1.00  60.00   0.50    0.17    --   13.77  57.00 -90.00  122
 10  ω     -1.00  60.00   0.50    0.17    --   13.77  57.00  60.00  122
 11  ω     22.00  69.00   0.50    0.17    --  -11.74  19.00 120.00   94
 12  ω    -46.00   2.00   0.50    0.17    --  -11.74 102.00 121.00   96
 13  ω     22.00  69.00   0.50    0.17    --  -11.74  19.00   0.00   94
 14  ω     22.00  69.00   0.50    0.17    --  -11.74  19.00 -90.00   94
 15  ω     22.00  69.00   0.50    0.17    --  -11.74  19.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0107882000
_diffrn_orient_matrix_UB_12      -0.0299577000
_diffrn_orient_matrix_UB_13      0.0334314000
_diffrn_orient_matrix_UB_21      -0.0302340000
_diffrn_orient_matrix_UB_22      -0.0001254000
_diffrn_orient_matrix_UB_23      -0.0223112000
_diffrn_orient_matrix_UB_31      0.0098655000
_diffrn_orient_matrix_UB_32      -0.0331923000
_diffrn_orient_matrix_UB_33      -0.0300641000
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.771
_reflns_number_gt                12665
_reflns_number_total             13566
_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 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 5548 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(6)
_refine_ls_extinction_coef       0.00043(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         13566
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.051
_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)+(0.0569P)²+0.7713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23), C60(H60), C53(H53), C63(H63), C31(H31), C3(H3), C30(H30),
 C46(H46), C21(H21), C62(H62), C6(H6), C56(H56), C22(H22), C28(H28), C45(H45),
 C14(H14), C54(H54), C43(H43), C13(H13), C29(H29), C38(H38), C11(H11), C61(H61),
  C4(H4), C70(H70), C35(H35), C55(H55), C36(H36), C44(H44), C69(H69), C12(H12),
 C68(H68), C67(H67), C66(H66)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C64(H64A,H64B,H64C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.56459(6) 0.50290(9) 0.35505(9) 0.0174(3) Uani 1 1 d . . . . .
N33 N 0.45144(6) 0.49045(8) 0.62647(10) 0.0176(3) Uani 1 1 d . . . . .
N50 N 0.26559(7) 0.34482(10) 0.72270(12) 0.0277(3) Uani 1 1 d . . . . .
N18 N 0.69323(8) 0.74614(10) 0.30711(12) 0.0287(3) Uani 1 1 d . . . . .
C25 C 0.55619(7) 0.76407(10) 0.46686(11) 0.0173(3) Uani 1 1 d . . . . .
C17 C 0.66595(8) 0.68485(11) 0.32217(12) 0.0207(3) Uani 1 1 d . . . . .
C57 C 0.45428(8) 0.11527(10) 0.66244(12) 0.0207(3) Uani 1 1 d . . . . .
C52 C 0.48711(8) 0.19236(10) 0.67332(11) 0.0184(3) Uani 1 1 d . . . . .
C49 C 0.30670(8) 0.38501(11) 0.69504(12) 0.0204(3) Uani 1 1 d . . . . .
C24 C 0.61530(8) 0.74489(10) 0.50601(11) 0.0193(3) Uani 1 1 d . . . . .
H24 H 0.631942 0.689409 0.501835 0.023 Uiso 1 1 calc R U . . .
C59 C 0.38852(8) 0.22035(10) 0.60124(11) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.57463(7) 0.58824(10) 0.36711(11) 0.0166(3) Uani 1 1 d . . . . .
C27 C 0.45086(8) 0.76366(10) 0.41069(11) 0.0182(3) Uani 1 1 d . . . . .
C34 C 0.51575(8) 0.47320(10) 0.61269(11) 0.0177(3) Uani 1 1 d . . . . .
C51 C 0.44658(7) 0.26118(10) 0.63753(11) 0.0171(3) Uani 1 1 d . . . . .
C26 C 0.50761(7) 0.71033(10) 0.42051(11) 0.0162(3) Uani 1 1 d . . . . .
C23 C 0.64971(8) 0.80862(11) 0.55153(12) 0.0229(3) Uani 1 1 d . . . . .
H23 H 0.690210 0.796157 0.577839 0.027 Uiso 1 1 calc R U . . .
C60 C 0.33961(8) 0.25242(11) 0.54539(12) 0.0219(3) Uani 1 1 d . . . . .
H60 H 0.335442 0.311484 0.536316 0.026 Uiso 1 1 calc R U . . .
C53 C 0.54474(8) 0.19420(11) 0.72140(11) 0.0211(3) Uani 1 1 d . . . . .
H53 H 0.566162 0.246114 0.731521 0.025 Uiso 1 1 calc R U . . .
C63 C 0.35089(9) 0.07707(12) 0.57183(13) 0.0261(4) Uani 1 1 d . . . . .
H63 H 0.354356 0.017963 0.581226 0.031 Uiso 1 1 calc R U . . .
C2 C 0.50049(8) 0.48292(10) 0.36749(11) 0.0176(3) Uani 1 1 d . . . . .
C16 C 0.63570(8) 0.60630(10) 0.33623(11) 0.0188(3) Uani 1 1 d . . . . .
C31 C 0.39299(8) 0.74988(11) 0.36479(12) 0.0204(3) Uani 1 1 d . . . . .
H31 H 0.383950 0.696902 0.336393 0.025 Uiso 1 1 calc R U . . .
C40 C 0.46148(7) 0.34569(10) 0.63359(11) 0.0171(3) Uani 1 1 d . . . . .
C58 C 0.39445(8) 0.13196(11) 0.61296(12) 0.0207(3) Uani 1 1 d . . . . .
C41 C 0.41787(7) 0.41657(10) 0.63917(11) 0.0167(3) Uani 1 1 d . . . . .
C39 C 0.52399(8) 0.38507(10) 0.61713(11) 0.0175(3) Uani 1 1 d . . . . .
C8 C 0.51483(7) 0.62751(10) 0.39330(11) 0.0161(3) Uani 1 1 d . . . . .
C19 C 0.46542(8) 0.84518(10) 0.44472(12) 0.0206(3) Uani 1 1 d . . . . .
C42 C 0.41264(8) 0.55992(10) 0.63676(11) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.47182(9) 0.40471(11) 0.36425(12) 0.0215(3) Uani 1 1 d . . . . .
H3 H 0.495367 0.355047 0.351542 0.026 Uiso 1 1 calc R U . . .
C30 C 0.34872(9) 0.81467(12) 0.36113(13) 0.0262(4) Uani 1 1 d . . . . .
H30 H 0.308378 0.804771 0.332924 0.031 Uiso 1 1 calc R U . . .
C20 C 0.53053(8) 0.84531(10) 0.48054(11) 0.0200(3) Uani 1 1 d . . . . .
C15 C 0.66377(8) 0.52764(11) 0.30756(11) 0.0203(3) Uani 1 1 d . . . . .
C5 C 0.37253(8) 0.47382(11) 0.40331(11) 0.0206(3) Uani 1 1 d . . . . .
C46 C 0.30203(9) 0.58552(12) 0.67325(12) 0.0251(3) Uani 1 1 d . . . . .
H46 H 0.261123 0.565848 0.689773 0.030 Uiso 1 1 calc R U . . .
C21 C 0.56527(9) 0.90872(11) 0.52458(13) 0.0242(3) Uani 1 1 d . . . . .
H21 H 0.548211 0.963786 0.531143 0.029 Uiso 1 1 calc R U . . .
C62 C 0.30207(9) 0.11054(13) 0.51655(14) 0.0284(4) Uani 1 1 d . . . . .
H62 H 0.272050 0.073694 0.487891 0.034 Uiso 1 1 calc R U . . .
C6 C 0.40378(8) 0.55144(10) 0.40979(11) 0.0186(3) Uani 1 1 d . . . . .
H6 H 0.381133 0.600146 0.429017 0.022 Uiso 1 1 calc R U . . .
C56 C 0.48002(10) 0.04067(11) 0.69698(13) 0.0271(4) Uani 1 1 d . . . . .
H56 H 0.457918 -0.011107 0.689721 0.033 Uiso 1 1 calc R U . . .
C47 C 0.35212(8) 0.52913(11) 0.66015(11) 0.0199(3) Uani 1 1 d . . . . .
C22 C 0.62574(9) 0.88978(12) 0.55896(13) 0.0263(4) Uani 1 1 d . . . . .
H22 H 0.650705 0.932721 0.587670 0.032 Uiso 1 1 calc R U . . .
C28 C 0.42176(9) 0.91058(11) 0.43841(14) 0.0269(4) Uani 1 1 d . . . . .
H28 H 0.432041 0.965338 0.460986 0.032 Uiso 1 1 calc R U . . .
C10 C 0.61769(8) 0.46381(11) 0.31946(11) 0.0197(3) Uani 1 1 d . . . . .
C7 C 0.46786(7) 0.55781(10) 0.38824(11) 0.0168(3) Uani 1 1 d . . . . .
C45 C 0.31363(10) 0.67073(12) 0.66149(14) 0.0304(4) Uani 1 1 d . . . . .
H45 H 0.280193 0.709972 0.669935 0.036 Uiso 1 1 calc R U . . .
C14 C 0.72271(8) 0.50684(12) 0.26989(12) 0.0245(3) Uani 1 1 d . . . . .
H14 H 0.754480 0.548511 0.261700 0.029 Uiso 1 1 calc R U . . .
C54 C 0.57085(9) 0.11893(12) 0.75469(13) 0.0257(4) Uani 1 1 d . . . . .
H54 H 0.610865 0.119395 0.786007 0.031 Uiso 1 1 calc R U . . .
C43 C 0.42479(9) 0.64564(11) 0.62573(12) 0.0243(3) Uani 1 1 d . . . . .
H43 H 0.465847 0.665902 0.611000 0.029 Uiso 1 1 calc R U . . .
C13 C 0.73341(9) 0.42375(13) 0.24491(13) 0.0284(4) Uani 1 1 d . . . . .
H13 H 0.773028 0.408628 0.218576 0.034 Uiso 1 1 calc R U . . .
C29 C 0.36271(9) 0.89390(12) 0.39825(14) 0.0298(4) Uani 1 1 d . . . . .
H29 H 0.331543 0.937043 0.396114 0.036 Uiso 1 1 calc R U . . .
C37 C 0.63270(8) 0.40567(12) 0.56985(12) 0.0220(3) Uani 1 1 d . . . . .
C48 C 0.35599(7) 0.43814(10) 0.66394(11) 0.0182(3) Uani 1 1 d . . . . .
C38 C 0.58252(8) 0.35183(11) 0.59170(12) 0.0201(3) Uani 1 1 d . . . . .
H38 H 0.588306 0.292504 0.589218 0.024 Uiso 1 1 calc R U . . .
C11 C 0.62866(9) 0.38009(11) 0.29535(12) 0.0243(3) Uani 1 1 d . . . . .
H11 H 0.597480 0.337784 0.304415 0.029 Uiso 1 1 calc R U . . .
C61 C 0.29650(8) 0.19672(13) 0.50262(13) 0.0265(4) Uani 1 1 d . . . . .
H61 H 0.263231 0.218165 0.463799 0.032 Uiso 1 1 calc R U . . .
C65 C 0.59892(12) 0.14490(12) 0.39883(16) 0.0371(5) Uani 1 1 d . . . . .
C4 C 0.40705(8) 0.40179(11) 0.38036(12) 0.0225(3) Uani 1 1 d . . . . .
H4 H 0.385671 0.349264 0.375620 0.027 Uiso 1 1 calc R U . . .
C70 C 0.59783(11) 0.16647(12) 0.30318(15) 0.0341(4) Uani 1 1 d . . . . .
H70 H 0.636358 0.168975 0.269184 0.041 Uiso 1 1 calc R U . . .
C35 C 0.56468(8) 0.52815(11) 0.59274(11) 0.0206(3) Uani 1 1 d . . . . .
H35 H 0.558508 0.587449 0.592708 0.025 Uiso 1 1 calc R U . . .
C55 C 0.53863(10) 0.04317(12) 0.74231(14) 0.0300(4) Uani 1 1 d . . . . .
H55 H 0.557016 -0.007620 0.765224 0.036 Uiso 1 1 calc R U . . .
C36 C 0.62338(8) 0.49277(11) 0.57270(12) 0.0225(3) Uani 1 1 d . . . . .
H36 H 0.658165 0.529017 0.560589 0.027 Uiso 1 1 calc R U . . .
C32 C 0.30214(8) 0.46936(12) 0.41977(13) 0.0260(4) Uani 1 1 d . . . . .
H32A H 0.293406 0.482231 0.486211 0.039 Uiso 1 1 calc R U . . .
H32B H 0.286829 0.412556 0.404812 0.039 Uiso 1 1 calc R U . . .
H32C H 0.280460 0.510403 0.378986 0.039 Uiso 1 1 calc R U . . .
C44 C 0.37398(10) 0.69998(12) 0.63731(14) 0.0297(4) Uani 1 1 d . . . . .
H44 H 0.380272 0.758732 0.628605 0.036 Uiso 1 1 calc R U . . .
C69 C 0.54147(11) 0.18417(13) 0.25745(15) 0.0357(5) Uani 1 1 d . . . . .
H69 H 0.541667 0.199616 0.192488 0.043 Uiso 1 1 calc R U . . .
C12 C 0.68731(9) 0.36139(12) 0.25746(13) 0.0285(4) Uani 1 1 d . . . . .
H12 H 0.696429 0.305005 0.239596 0.034 Uiso 1 1 calc R U . . .
C68 C 0.48461(12) 0.17977(13) 0.30485(17) 0.0387(5) Uani 1 1 d . . . . .
H68 H 0.445898 0.191754 0.272780 0.046 Uiso 1 1 calc R U . . .
C64 C 0.69642(9) 0.37034(14) 0.54325(14) 0.0302(4) Uani 1 1 d . . . . .
H64A H 0.698061 0.310283 0.559258 0.045 Uiso 1 1 calc R U . . .
H64B H 0.729825 0.400370 0.578118 0.045 Uiso 1 1 calc R U . . .
H64C H 0.702761 0.377412 0.475093 0.045 Uiso 1 1 calc R U . . .
C67 C 0.48484(12) 0.15777(14) 0.39924(18) 0.0421(5) Uani 1 1 d . . . . .
H67 H 0.446020 0.154321 0.432385 0.051 Uiso 1 1 calc R U . . .
C66 C 0.54094(13) 0.14078(13) 0.44570(16) 0.0412(5) Uani 1 1 d . . . . .
H66 H 0.540327 0.125974 0.510838 0.049 Uiso 1 1 calc R U . . .
C71 C 0.65979(15) 0.12429(19) 0.4489(2) 0.0563(7) Uani 1 1 d . . . . .
H71A H 0.666985 0.063314 0.446658 0.084 Uiso 1 1 calc R U . . .
H71B H 0.657437 0.142646 0.514972 0.084 Uiso 1 1 calc R U . . .
H71C H 0.694801 0.153412 0.417751 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.381(2) . ?
N1 C2 1.403(2) . ?
N1 C10 1.381(2) . ?
N33 C34 1.401(2) . ?
N33 C41 1.383(2) . ?
N33 C42 1.382(2) . ?
N50 C49 1.149(2) . ?
N18 C17 1.151(2) . ?
C25 C24 1.394(2) . ?
C25 C26 1.481(2) . ?
C25 C20 1.413(2) . ?
C17 C16 1.416(2) . ?
C57 C52 1.414(2) . ?
C57 C58 1.462(2) . ?
C57 C56 1.389(2) . ?
C52 C51 1.474(2) . ?
C52 C53 1.388(2) . ?
C49 C48 1.413(2) . ?
C24 C23 1.398(2) . ?
C59 C51 1.474(2) . ?
C59 C60 1.390(2) . ?
C59 C58 1.418(2) . ?
C9 C16 1.396(2) . ?
C9 C8 1.459(2) . ?
C27 C26 1.473(2) . ?
C27 C31 1.395(2) . ?
C27 C19 1.413(2) . ?
C34 C39 1.410(2) . ?
C34 C35 1.383(2) . ?
C51 C40 1.379(2) . ?
C26 C8 1.378(2) . ?
C23 C22 1.388(3) . ?
C60 C61 1.401(2) . ?
C53 C54 1.395(2) . ?
C63 C58 1.390(2) . ?
C63 C62 1.392(3) . ?
C2 C3 1.381(2) . ?
C2 C7 1.406(2) . ?
C16 C15 1.442(2) . ?
C31 C30 1.390(2) . ?
C40 C41 1.456(2) . ?
C40 C39 1.481(2) . ?
C41 C48 1.399(2) . ?
C39 C38 1.395(2) . ?
C8 C7 1.487(2) . ?
C19 C20 1.461(2) . ?
C19 C28 1.390(2) . ?
C42 C47 1.411(2) . ?
C42 C43 1.393(2) . ?
C3 C4 1.390(2) . ?
C30 C29 1.393(3) . ?
C20 C21 1.389(2) . ?
C15 C10 1.416(2) . ?
C15 C14 1.399(2) . ?
C5 C6 1.400(2) . ?
C5 C4 1.396(2) . ?
C5 C32 1.509(2) . ?
C46 C47 1.399(2) . ?
C46 C45 1.384(3) . ?
C21 C22 1.395(3) . ?
C62 C61 1.386(3) . ?
C6 C7 1.394(2) . ?
C56 C55 1.389(3) . ?
C47 C48 1.447(2) . ?
C28 C29 1.390(3) . ?
C10 C11 1.392(2) . ?
C45 C44 1.402(3) . ?
C14 C13 1.384(3) . ?
C54 C55 1.392(3) . ?
C43 C44 1.388(3) . ?
C13 C12 1.401(3) . ?
C37 C38 1.399(2) . ?
C37 C36 1.397(3) . ?
C37 C64 1.509(2) . ?
C11 C12 1.387(3) . ?
C65 C70 1.394(3) . ?
C65 C66 1.400(3) . ?
C65 C71 1.497(4) . ?
C70 C69 1.378(3) . ?
C35 C36 1.393(2) . ?
C69 C68 1.383(3) . ?
C68 C67 1.378(3) . ?
C67 C66 1.375(4) . ?

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
C9 N1 C2 110.69(13) . . ?
C10 N1 C9 111.17(14) . . ?
C10 N1 C2 137.08(14) . . ?
C41 N33 C34 110.57(13) . . ?
C42 N33 C34 138.34(14) . . ?
C42 N33 C41 110.94(13) . . ?
C24 C25 C26 131.54(14) . . ?
C24 C25 C20 119.22(14) . . ?
C20 C25 C26 108.72(14) . . ?
N18 C17 C16 175.68(18) . . ?
C52 C57 C58 108.41(14) . . ?
C56 C57 C52 120.63(16) . . ?
C56 C57 C58 130.96(16) . . ?
C57 C52 C51 108.75(14) . . ?
C53 C52 C57 119.87(15) . . ?
C53 C52 C51 130.96(15) . . ?
N50 C49 C48 176.89(19) . . ?
C25 C24 C23 118.93(15) . . ?
C60 C59 C51 130.33(15) . . ?
C60 C59 C58 119.52(15) . . ?
C58 C59 C51 108.79(14) . . ?
N1 C9 C16 107.70(14) . . ?
N1 C9 C8 108.53(13) . . ?
C16 C9 C8 142.81(15) . . ?
C31 C27 C26 131.46(15) . . ?
C31 C27 C19 119.23(15) . . ?
C19 C27 C26 108.66(14) . . ?
N33 C34 C39 107.87(14) . . ?
C35 C34 N33 129.23(15) . . ?
C35 C34 C39 122.82(15) . . ?
C52 C51 C59 105.76(13) . . ?
C40 C51 C52 127.06(15) . . ?
C40 C51 C59 127.08(15) . . ?
C27 C26 C25 105.68(13) . . ?
C8 C26 C25 126.45(14) . . ?
C8 C26 C27 127.87(15) . . ?
C22 C23 C24 121.17(16) . . ?
C59 C60 C61 119.32(17) . . ?
C52 C53 C54 119.24(16) . . ?
C58 C63 C62 118.60(17) . . ?
N1 C2 C7 108.09(14) . . ?
C3 C2 N1 128.46(15) . . ?
C3 C2 C7 123.41(15) . . ?
C17 C16 C15 122.36(15) . . ?
C9 C16 C17 130.14(15) . . ?
C9 C16 C15 107.10(14) . . ?
C30 C31 C27 119.14(16) . . ?
C51 C40 C41 127.17(14) . . ?
C51 C40 C39 128.38(14) . . ?
C41 C40 C39 104.35(13) . . ?
C59 C58 C57 108.05(14) . . ?
C63 C58 C57 130.66(16) . . ?
C63 C58 C59 120.92(17) . . ?
N33 C41 C40 108.81(13) . . ?
N33 C41 C48 107.85(13) . . ?
C48 C41 C40 142.69(15) . . ?
C34 C39 C40 108.40(14) . . ?
C38 C39 C34 118.22(15) . . ?
C38 C39 C40 132.43(15) . . ?
C9 C8 C7 104.41(13) . . ?
C26 C8 C9 125.19(14) . . ?
C26 C8 C7 130.32(14) . . ?
C27 C19 C20 108.67(14) . . ?
C28 C19 C27 121.31(16) . . ?
C28 C19 C20 129.99(16) . . ?
N33 C42 C47 106.74(14) . . ?
N33 C42 C43 131.07(16) . . ?
C43 C42 C47 122.18(16) . . ?
C2 C3 C4 117.15(16) . . ?
C31 C30 C29 120.90(17) . . ?
C25 C20 C19 108.21(14) . . ?
C21 C20 C25 121.40(15) . . ?
C21 C20 C19 130.35(15) . . ?
C10 C15 C16 107.51(14) . . ?
C14 C15 C16 132.97(17) . . ?
C14 C15 C10 119.47(16) . . ?
C6 C5 C32 119.72(16) . . ?
C4 C5 C6 119.26(15) . . ?
C4 C5 C32 121.02(15) . . ?
C45 C46 C47 118.27(18) . . ?
C20 C21 C22 118.53(16) . . ?
C61 C62 C63 121.14(16) . . ?
C7 C6 C5 120.50(15) . . ?
C55 C56 C57 118.79(17) . . ?
C42 C47 C48 107.65(14) . . ?
C46 C47 C42 119.84(16) . . ?
C46 C47 C48 132.50(16) . . ?
C23 C22 C21 120.47(16) . . ?
C29 C28 C19 118.40(17) . . ?
N1 C10 C15 106.48(14) . . ?
N1 C10 C11 130.98(16) . . ?
C11 C10 C15 122.52(15) . . ?
C2 C7 C8 108.09(14) . . ?
C6 C7 C2 117.59(15) . . ?
C6 C7 C8 133.81(15) . . ?
C46 C45 C44 121.00(17) . . ?
C13 C14 C15 118.05(18) . . ?
C55 C54 C53 120.41(17) . . ?
C44 C43 C42 116.74(17) . . ?
C14 C13 C12 121.67(16) . . ?
C28 C29 C30 120.76(16) . . ?
C38 C37 C64 120.52(17) . . ?
C36 C37 C38 119.39(16) . . ?
C36 C37 C64 120.09(16) . . ?
C49 C48 C47 124.42(15) . . ?
C41 C48 C49 128.68(15) . . ?
C41 C48 C47 106.70(14) . . ?
C39 C38 C37 120.11(15) . . ?
C12 C11 C10 116.77(17) . . ?
C62 C61 C60 120.47(18) . . ?
C70 C65 C66 117.7(2) . . ?
C70 C65 C71 121.1(2) . . ?
C66 C65 C71 121.2(2) . . ?
C3 C4 C5 121.88(16) . . ?
C69 C70 C65 120.7(2) . . ?
C34 C35 C36 117.11(15) . . ?
C56 C55 C54 121.00(16) . . ?
C35 C36 C37 122.06(15) . . ?
C43 C44 C45 121.95(17) . . ?
C70 C69 C68 120.9(2) . . ?
C11 C12 C13 121.51(17) . . ?
C67 C68 C69 119.1(2) . . ?
C66 C67 C68 120.4(2) . . ?
C67 C66 C65 121.2(2) . . ?


_olex2_exptl_crystal_mounting_method loop
_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 1.153
_oxdiff_exptl_absorpt_empirical_full_min 0.827
