# 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_211124_tpbad_1
_database_code_depnum_ccdc_archive 'CCDC 2248074'
loop_
_audit_author_name
_audit_author_address
'Kiyohiro Adachi'
;RIKEN Center for Emergent Matter Science (CEMS)
Japan
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;
_audit_creation_date             2022-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            TPBAD
_chemical_name_systematic        
1,3,5,7-Tetrakis(1-phenyl-1H-benzo[d]imidazol-2-yl)adamantane
_chemical_formula_moiety         'C62 H48 N8'
_chemical_formula_sum            'C62 H48 N8'
_chemical_formula_weight         905.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H48 N8'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2081(2)
_cell_length_b                   22.9128(4)
_cell_length_c                   18.1963(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.696(2)
_cell_angle_gamma                90
_cell_volume                     4649.90(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30762
_cell_measurement_temperature    89.8(4)
_cell_measurement_theta_max      31.0120
_cell_measurement_theta_min      1.9800
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.4a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            113677
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.406
_diffrn_reflns_theta_min         1.778
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      89.8(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  77.00   0.50   70.00    --  -11.50  55.00-120.00  354
  2  ω   -100.00  77.00   0.50   70.00    --  -11.50  55.00   0.00  354
  3  ω   -100.00  77.00   0.50   70.00    --  -11.50   9.00-180.00  354
  4  ω   -100.00  77.00   0.50   70.00    --  -11.50  37.00  60.00  354
  5  ω   -100.00  23.00   0.50   70.00    --  -11.50  55.00 150.00  246
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0047390000
_diffrn_orient_matrix_UB_12      0.0305340000
_diffrn_orient_matrix_UB_13      0.0055607000
_diffrn_orient_matrix_UB_21      0.0206272000
_diffrn_orient_matrix_UB_22      -0.0036550000
_diffrn_orient_matrix_UB_23      0.0378543000
_diffrn_orient_matrix_UB_31      0.0599346000
_diffrn_orient_matrix_UB_32      0.0036583000
_diffrn_orient_matrix_UB_33      -0.0084449000
_diffrn_radiation_monochromator  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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9965
_reflns_number_total             13694
_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 1.171.42.4a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.4a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.4a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         13694
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.021
_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)+(0.0507P)²+1.9532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   difmap
_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
C1 C 0.28044(12) 0.39717(5) 0.66448(7) 0.0194(2) Uani 1 1 d . . . . .
H16 H 0.0663(18) 0.2577(8) 0.7267(10) 0.045(5) Uiso 1 1 d . . . . .
H69A H 0.1106(14) 0.4366(7) 0.6607(9) 0.023(4) Uiso 1 1 d . . . . .
H69B H 0.1341(13) 0.3912(7) 0.7273(8) 0.020(4) Uiso 1 1 d . . . . .
C2 C 0.22502(12) 0.35235(6) 0.60984(7) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.17651(10) 0.36927(5) 0.54476(6) 0.0242(2) Uani 1 1 d . . . . .
C4 C 0.10913(13) 0.32209(6) 0.51619(8) 0.0256(3) Uani 1 1 d . . . . .
C5 C 0.03787(14) 0.31649(7) 0.44911(8) 0.0312(3) Uani 1 1 d . . . . .
H5 H 0.0303(17) 0.3511(9) 0.4107(11) 0.045(5) Uiso 1 1 d . . . . .
C6 C -0.02364(14) 0.26427(7) 0.43633(9) 0.0348(3) Uani 1 1 d . . . . .
H6 H -0.0757(17) 0.2584(8) 0.3883(11) 0.047(5) Uiso 1 1 d . . . . .
C7 C -0.01381(15) 0.21893(7) 0.48678(9) 0.0354(4) Uani 1 1 d . . . . .
H7 H -0.0629(16) 0.1844(8) 0.4794(9) 0.034(4) Uiso 1 1 d . . . . .
C8 C 0.05850(14) 0.22302(7) 0.55306(9) 0.0313(3) Uani 1 1 d . . . . .
H8 H 0.0651(16) 0.1907(8) 0.5914(10) 0.036(5) Uiso 1 1 d . . . . .
C9 C 0.11722(13) 0.27602(6) 0.56615(8) 0.0254(3) Uani 1 1 d . . . . .
N10 N 0.19356(10) 0.29562(5) 0.62631(6) 0.0240(2) Uani 1 1 d . . . . .
C11 C 0.23191(13) 0.25664(6) 0.68565(8) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.34380(15) 0.23062(6) 0.68842(8) 0.0318(3) Uani 1 1 d . . . . .
H12 H 0.4038(17) 0.2423(8) 0.6501(11) 0.046(5) Uiso 1 1 d . . . . .
C13 C 0.37526(18) 0.18808(7) 0.74046(10) 0.0404(4) Uani 1 1 d . . . . .
H13 H 0.452(2) 0.1671(10) 0.7449(12) 0.061(6) Uiso 1 1 d . . . . .
C14 C 0.29559(19) 0.17190(7) 0.78981(10) 0.0446(5) Uani 1 1 d . . . . .
H14 H 0.3187(19) 0.1434(10) 0.8279(12) 0.058(6) Uiso 1 1 d . . . . .
C15 C 0.18486(19) 0.19744(8) 0.78720(10) 0.0461(5) Uani 1 1 d . . . . .
H15 H 0.126(2) 0.1880(10) 0.8207(13) 0.064(7) Uiso 1 1 d . . . . .
C16 C 0.15110(17) 0.24047(7) 0.73450(10) 0.0387(4) Uani 1 1 d . . . . .
C17 C 0.37410(12) 0.37562(5) 0.72634(7) 0.0199(2) Uani 1 1 d . . . . .
H17A H 0.3395(13) 0.3445(7) 0.7564(8) 0.020(4) Uiso 1 1 d . . . . .
H17B H 0.4443(14) 0.3584(7) 0.7042(8) 0.023(4) Uiso 1 1 d . . . . .
C18 C 0.41446(11) 0.42749(5) 0.77741(7) 0.0187(2) Uani 1 1 d . . . . .
C19 C 0.50492(11) 0.41210(5) 0.84189(7) 0.0190(2) Uani 1 1 d . . . . .
N20 N 0.49849(10) 0.43541(5) 0.90711(6) 0.0211(2) Uani 1 1 d . . . . .
C21 C 0.59894(12) 0.41585(5) 0.95085(7) 0.0211(3) Uani 1 1 d . . . . .
C22 C 0.63876(13) 0.42970(6) 1.02381(8) 0.0260(3) Uani 1 1 d . . . . .
H22 H 0.5945(15) 0.4567(7) 1.0511(9) 0.028(4) Uiso 1 1 d . . . . .
C23 C 0.74504(14) 0.40460(6) 1.05378(8) 0.0293(3) Uani 1 1 d . . . . .
H23 H 0.7755(15) 0.4120(8) 1.1053(10) 0.035(5) Uiso 1 1 d . . . . .
C24 C 0.81013(13) 0.36662(6) 1.01252(8) 0.0280(3) Uani 1 1 d . . . . .
H24 H 0.8875(16) 0.3494(8) 1.0347(9) 0.036(5) Uiso 1 1 d . . . . .
C25 C 0.77192(12) 0.35307(6) 0.93990(8) 0.0244(3) Uani 1 1 d . . . . .
H25 H 0.8176(15) 0.3280(7) 0.9116(9) 0.028(4) Uiso 1 1 d . . . . .
C26 C 0.66558(12) 0.37870(5) 0.91034(7) 0.0210(3) Uani 1 1 d . . . . .
N27 N 0.60491(10) 0.37662(5) 0.83996(6) 0.0203(2) Uani 1 1 d . . . . .
C28 C 0.65564(12) 0.34869(6) 0.77963(7) 0.0215(3) Uani 1 1 d . . . . .
C29 C 0.64141(14) 0.28915(6) 0.76957(8) 0.0293(3) Uani 1 1 d . . . . .
H29 H 0.5931(16) 0.2679(8) 0.8017(10) 0.039(5) Uiso 1 1 d . . . . .
C30 C 0.69594(16) 0.26165(7) 0.71361(9) 0.0350(3) Uani 1 1 d . . . . .
H30 H 0.6862(17) 0.2193(9) 0.7072(10) 0.045(5) Uiso 1 1 d . . . . .
C31 C 0.76454(15) 0.29315(7) 0.66894(8) 0.0328(3) Uani 1 1 d . . . . .
H31 H 0.8027(16) 0.2751(8) 0.6293(10) 0.040(5) Uiso 1 1 d . . . . .
C32 C 0.77988(14) 0.35262(7) 0.67977(8) 0.0304(3) Uani 1 1 d . . . . .
H32 H 0.8287(16) 0.3757(8) 0.6474(10) 0.038(5) Uiso 1 1 d . . . . .
C33 C 0.72583(12) 0.38058(6) 0.73556(8) 0.0245(3) Uani 1 1 d . . . . .
H33 H 0.7380(14) 0.4215(7) 0.7453(9) 0.027(4) Uiso 1 1 d . . . . .
C34 C 0.46828(12) 0.47601(5) 0.73249(7) 0.0190(2) Uani 1 1 d . . . . .
H34A H 0.4957(13) 0.5074(7) 0.7655(8) 0.021(4) Uiso 1 1 d . . . . .
H34B H 0.5400(14) 0.4614(6) 0.7114(8) 0.018(4) Uiso 1 1 d . . . . .
C35 C 0.37473(11) 0.49755(5) 0.67114(7) 0.0188(2) Uani 1 1 d . . . . .
C36 C 0.42948(11) 0.54736(5) 0.63193(7) 0.0192(2) Uani 1 1 d . . . . .
N37 N 0.52143(10) 0.57730(5) 0.66227(6) 0.0223(2) Uani 1 1 d . . . . .
C38 C 0.54244(12) 0.62043(5) 0.61190(8) 0.0222(3) Uani 1 1 d . . . . .
C39 C 0.63043(13) 0.66390(6) 0.61545(9) 0.0292(3) Uani 1 1 d . . . . .
H39 H 0.6901(16) 0.6677(7) 0.6601(10) 0.035(5) Uiso 1 1 d . . . . .
C40 C 0.63145(14) 0.70113(6) 0.55623(10) 0.0327(3) Uani 1 1 d . . . . .
H40 H 0.6936(16) 0.7301(8) 0.5572(10) 0.037(5) Uiso 1 1 d . . . . .
C41 C 0.54692(15) 0.69657(6) 0.49497(9) 0.0340(3) Uani 1 1 d . . . . .
H41 H 0.5481(16) 0.7234(8) 0.4546(10) 0.038(5) Uiso 1 1 d . . . . .
C42 C 0.45906(14) 0.65388(6) 0.48982(8) 0.0295(3) Uani 1 1 d . . . . .
H42 H 0.4012(16) 0.6504(8) 0.4462(10) 0.034(4) Uiso 1 1 d . . . . .
C43 C 0.46001(12) 0.61618(6) 0.54979(8) 0.0223(3) Uani 1 1 d . . . . .
N44 N 0.38703(10) 0.56925(5) 0.56307(6) 0.0203(2) Uani 1 1 d . . . . .
C45 C 0.29326(12) 0.54917(5) 0.50936(7) 0.0204(2) Uani 1 1 d . . . . .
C46 C 0.32311(13) 0.51298(6) 0.45307(7) 0.0239(3) Uani 1 1 d . . . . .
H46 H 0.4052(15) 0.5018(7) 0.4505(9) 0.026(4) Uiso 1 1 d . . . . .
C47 C 0.23368(13) 0.49328(6) 0.40104(8) 0.0272(3) Uani 1 1 d . . . . .
H47 H 0.2559(14) 0.4681(7) 0.3632(9) 0.027(4) Uiso 1 1 d . . . . .
C48 C 0.11576(13) 0.50985(6) 0.40572(8) 0.0267(3) Uani 1 1 d . . . . .
H48 H 0.0552(15) 0.4950(7) 0.3711(9) 0.031(4) Uiso 1 1 d . . . . .
C49 C 0.08737(13) 0.54753(6) 0.46108(8) 0.0256(3) Uani 1 1 d . . . . .
H49 H 0.0057(16) 0.5594(7) 0.4645(9) 0.030(4) Uiso 1 1 d . . . . .
C50 C 0.17676(12) 0.56768(6) 0.51288(7) 0.0225(3) Uani 1 1 d . . . . .
H50 H 0.1578(14) 0.5944(7) 0.5507(9) 0.024(4) Uiso 1 1 d . . . . .
C51 C 0.26449(12) 0.52097(5) 0.70621(7) 0.0191(2) Uani 1 1 d . . . . .
H51A H 0.2883(13) 0.5550(7) 0.7385(8) 0.022(4) Uiso 1 1 d . . . . .
H51B H 0.2034(14) 0.5350(7) 0.6672(9) 0.024(4) Uiso 1 1 d . . . . .
C52 C 0.20910(11) 0.47330(5) 0.75130(7) 0.0182(2) Uani 1 1 d . . . . .
C53 C 0.09760(11) 0.49760(5) 0.78042(7) 0.0196(2) Uani 1 1 d . . . . .
N54 N 0.04146(10) 0.54359(5) 0.75082(6) 0.0217(2) Uani 1 1 d . . . . .
C55 C -0.06366(12) 0.54789(6) 0.78505(7) 0.0219(3) Uani 1 1 d . . . . .
C56 C -0.15974(13) 0.58638(6) 0.77140(8) 0.0250(3) Uani 1 1 d . . . . .
H56 H -0.1568(14) 0.6159(7) 0.7345(9) 0.025(4) Uiso 1 1 d . . . . .
C57 C -0.25826(13) 0.57857(6) 0.81047(8) 0.0280(3) Uani 1 1 d . . . . .
H57 H -0.3281(15) 0.6034(7) 0.7981(9) 0.031(4) Uiso 1 1 d . . . . .
C58 C -0.26097(13) 0.53423(6) 0.86303(9) 0.0289(3) Uani 1 1 d . . . . .
H58 H -0.3295(16) 0.5291(7) 0.8903(9) 0.032(4) Uiso 1 1 d . . . . .
C59 C -0.16573(13) 0.49604(6) 0.87824(8) 0.0262(3) Uani 1 1 d . . . . .
H59 H -0.1673(15) 0.4654(8) 0.9158(9) 0.031(4) Uiso 1 1 d . . . . .
C60 C -0.06867(12) 0.50369(5) 0.83717(7) 0.0214(3) Uani 1 1 d . . . . .
N61 N 0.03567(10) 0.47154(5) 0.83394(6) 0.0212(2) Uani 1 1 d . . . . .
C62 C 0.06472(12) 0.42064(6) 0.87818(7) 0.0226(3) Uani 1 1 d . . . . .
C63 C 0.03106(12) 0.36604(6) 0.85111(8) 0.0251(3) Uani 1 1 d . . . . .
H63 H -0.0141(15) 0.3626(7) 0.8029(9) 0.030(4) Uiso 1 1 d . . . . .
C64 C 0.06257(14) 0.31697(6) 0.89338(9) 0.0310(3) Uani 1 1 d . . . . .
H64 H 0.0393(16) 0.2797(8) 0.8741(10) 0.042(5) Uiso 1 1 d . . . . .
C65 C 0.12563(15) 0.32281(7) 0.96214(10) 0.0357(4) Uani 1 1 d . . . . .
H65 H 0.1478(17) 0.2879(9) 0.9906(11) 0.048(5) Uiso 1 1 d . . . . .
C66 C 0.15499(16) 0.37757(7) 0.98974(9) 0.0365(4) Uani 1 1 d . . . . .
H66 H 0.1998(18) 0.3821(8) 1.0390(11) 0.049(5) Uiso 1 1 d . . . . .
C67 C 0.12449(14) 0.42686(7) 0.94790(8) 0.0296(3) Uani 1 1 d . . . . .
H67 H 0.1469(16) 0.4652(8) 0.9659(10) 0.039(5) Uiso 1 1 d . . . . .
C68 C 0.30368(12) 0.45183(6) 0.81154(7) 0.0192(2) Uani 1 1 d . . . . .
H68A H 0.3287(13) 0.4843(7) 0.8451(8) 0.020(4) Uiso 1 1 d . . . . .
H68B H 0.2713(13) 0.4201(7) 0.8412(8) 0.021(4) Uiso 1 1 d . . . . .
C69 C 0.17135(12) 0.42213(6) 0.69960(7) 0.0198(2) Uani 1 1 d . . . . .
C70 C 0.33603(12) 0.44576(5) 0.62056(7) 0.0198(2) Uani 1 1 d . . . . .
H70A H 0.2769(14) 0.4580(7) 0.5815(8) 0.022(4) Uiso 1 1 d . . . . .
H70B H 0.4068(14) 0.4308(7) 0.5977(8) 0.021(4) Uiso 1 1 d . . . . .


_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
C1 C2 1.5188(17) . ?
C1 C17 1.5422(18) . ?
C1 C69 1.5444(18) . ?
C1 C70 1.5380(18) . ?
C2 N3 1.3117(17) . ?
C2 N10 1.3873(17) . ?
N3 C4 1.3896(18) . ?
C4 C5 1.397(2) . ?
C4 C9 1.390(2) . ?
C5 H5 1.05(2) . ?
C5 C6 1.389(2) . ?
C6 H6 1.01(2) . ?
C6 C7 1.383(2) . ?
C7 H7 0.966(18) . ?
C7 C8 1.388(2) . ?
C8 H8 1.015(18) . ?
C8 C9 1.390(2) . ?
C9 N10 1.3950(17) . ?
N10 C11 1.4340(18) . ?
C11 C12 1.385(2) . ?
C11 C16 1.381(2) . ?
C12 H12 1.05(2) . ?
C12 C13 1.380(2) . ?
C13 H13 0.98(2) . ?
C13 C14 1.379(3) . ?
C14 H14 0.97(2) . ?
C14 C15 1.369(3) . ?
C15 H15 0.96(2) . ?
C15 C16 1.401(3) . ?
C16 H16 1.03(2) . ?
C17 H17A 1.000(15) . ?
C17 H17B 1.000(16) . ?
C17 C18 1.5483(17) . ?
C18 C19 1.5142(17) . ?
C18 C34 1.5381(17) . ?
C18 C68 1.5465(18) . ?
C19 N20 1.3099(16) . ?
C19 N27 1.3877(16) . ?
N20 C21 1.3871(17) . ?
C21 C22 1.3946(19) . ?
C21 C26 1.3912(18) . ?
C22 H22 0.961(17) . ?
C22 C23 1.385(2) . ?
C23 H23 0.980(18) . ?
C23 C24 1.401(2) . ?
C24 H24 1.001(18) . ?
C24 C25 1.383(2) . ?
C25 H25 0.953(17) . ?
C25 C26 1.3883(19) . ?
C26 N27 1.3900(17) . ?
N27 C28 1.4360(16) . ?
C28 C29 1.3835(19) . ?
C28 C33 1.3860(19) . ?
C29 H29 0.968(18) . ?
C29 C30 1.390(2) . ?
C30 H30 0.98(2) . ?
C30 C31 1.377(2) . ?
C31 H31 0.967(18) . ?
C31 C32 1.385(2) . ?
C32 H32 0.994(18) . ?
C32 C33 1.389(2) . ?
C33 H33 0.962(17) . ?
C34 H34A 0.967(16) . ?
C34 H34B 0.983(15) . ?
C34 C35 1.5351(17) . ?
C35 C36 1.5084(17) . ?
C35 C51 1.5421(18) . ?
C35 C70 1.5375(17) . ?
C36 N37 1.3131(17) . ?
C36 N44 1.3891(16) . ?
N37 C38 1.3838(17) . ?
C38 C39 1.3987(19) . ?
C38 C43 1.3903(19) . ?
C39 H39 1.003(18) . ?
C39 C40 1.375(2) . ?
C40 H40 0.961(18) . ?
C40 C41 1.393(2) . ?
C41 H41 0.960(18) . ?
C41 C42 1.384(2) . ?
C42 H42 0.977(18) . ?
C42 C43 1.3909(19) . ?
C43 N44 1.3868(17) . ?
N44 C45 1.4379(16) . ?
C45 C46 1.3844(18) . ?
C45 C50 1.3805(19) . ?
C46 H46 0.960(17) . ?
C46 C47 1.384(2) . ?
C47 H47 0.949(16) . ?
C47 C48 1.386(2) . ?
C48 H48 0.943(17) . ?
C48 C49 1.387(2) . ?
C49 H49 0.963(17) . ?
C49 C50 1.385(2) . ?
C50 H50 0.960(16) . ?
C51 H51A 0.998(16) . ?
C51 H51B 0.989(16) . ?
C51 C52 1.5340(17) . ?
C52 C53 1.5113(18) . ?
C52 C68 1.5286(17) . ?
C52 C69 1.5361(17) . ?
C53 N54 1.3148(16) . ?
C53 N61 1.3860(17) . ?
N54 C55 1.3898(17) . ?
C55 C56 1.3949(19) . ?
C55 C60 1.3925(19) . ?
C56 H56 0.957(16) . ?
C56 C57 1.383(2) . ?
C57 H57 0.976(17) . ?
C57 C58 1.398(2) . ?
C58 H58 0.962(17) . ?
C58 C59 1.387(2) . ?
C59 H59 0.982(17) . ?
C59 C60 1.3908(19) . ?
C60 N61 1.3883(17) . ?
N61 C62 1.4360(17) . ?
C62 C63 1.3833(19) . ?
C62 C67 1.382(2) . ?
C63 H63 0.971(17) . ?
C63 C64 1.388(2) . ?
C64 H64 0.950(19) . ?
C64 C65 1.381(2) . ?
C65 H65 0.97(2) . ?
C65 C66 1.379(2) . ?
C66 H66 0.99(2) . ?
C66 C67 1.386(2) . ?
C67 H67 0.961(18) . ?
C68 H68A 0.986(15) . ?
C68 H68B 0.995(15) . ?
C69 H69A 0.989(16) . ?
C69 H69B 0.986(15) . ?
C70 H70A 0.964(16) . ?
C70 H70B 0.992(16) . ?

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
C2 C1 C17 117.77(10) . . ?
C2 C1 C69 103.42(10) . . ?
C2 C1 C70 108.04(10) . . ?
C17 C1 C69 109.03(10) . . ?
C70 C1 C17 109.24(10) . . ?
C70 C1 C69 108.98(10) . . ?
N3 C2 C1 119.82(11) . . ?
N3 C2 N10 112.36(12) . . ?
N10 C2 C1 126.04(12) . . ?
C2 N3 C4 105.61(11) . . ?
N3 C4 C5 129.85(13) . . ?
N3 C4 C9 110.38(12) . . ?
C9 C4 C5 119.76(13) . . ?
C4 C5 H5 120.8(11) . . ?
C6 C5 C4 117.18(15) . . ?
C6 C5 H5 122.0(11) . . ?
C5 C6 H6 119.6(11) . . ?
C7 C6 C5 122.02(15) . . ?
C7 C6 H6 118.4(11) . . ?
C6 C7 H7 121.1(10) . . ?
C6 C7 C8 121.82(15) . . ?
C8 C7 H7 116.8(10) . . ?
C7 C8 H8 123.0(10) . . ?
C7 C8 C9 115.69(15) . . ?
C9 C8 H8 121.2(10) . . ?
C4 C9 C8 123.51(13) . . ?
C4 C9 N10 105.29(12) . . ?
C8 C9 N10 131.20(13) . . ?
C2 N10 C9 106.34(11) . . ?
C2 N10 C11 133.05(11) . . ?
C9 N10 C11 120.32(11) . . ?
C12 C11 N10 119.88(13) . . ?
C16 C11 N10 119.01(14) . . ?
C16 C11 C12 120.69(14) . . ?
C11 C12 H12 120.2(11) . . ?
C13 C12 C11 119.85(16) . . ?
C13 C12 H12 119.9(11) . . ?
C12 C13 H13 124.3(13) . . ?
C14 C13 C12 119.93(18) . . ?
C14 C13 H13 115.8(13) . . ?
C13 C14 H14 120.2(13) . . ?
C15 C14 C13 120.41(16) . . ?
C15 C14 H14 119.4(13) . . ?
C14 C15 H15 123.6(14) . . ?
C14 C15 C16 120.46(17) . . ?
C16 C15 H15 115.9(14) . . ?
C11 C16 H16 117.8(11) . . ?
C11 C16 C15 118.65(17) . . ?
C15 C16 H16 123.2(11) . . ?
C1 C17 H17A 110.7(9) . . ?
C1 C17 H17B 109.8(9) . . ?
C1 C17 C18 109.24(10) . . ?
H17A C17 H17B 107.5(12) . . ?
C18 C17 H17A 109.0(9) . . ?
C18 C17 H17B 110.5(9) . . ?
C19 C18 C17 114.81(10) . . ?
C19 C18 C34 108.21(10) . . ?
C19 C18 C68 105.98(10) . . ?
C34 C18 C17 110.03(10) . . ?
C34 C18 C68 109.00(10) . . ?
C68 C18 C17 108.63(10) . . ?
N20 C19 C18 120.95(11) . . ?
N20 C19 N27 112.27(11) . . ?
N27 C19 C18 126.66(11) . . ?
C19 N20 C21 105.88(11) . . ?
N20 C21 C22 129.61(12) . . ?
N20 C21 C26 109.97(11) . . ?
C26 C21 C22 120.38(12) . . ?
C21 C22 H22 120.4(10) . . ?
C23 C22 C21 117.50(13) . . ?
C23 C22 H22 122.1(10) . . ?
C22 C23 H23 120.7(10) . . ?
C22 C23 C24 121.36(14) . . ?
C24 C23 H23 118.0(10) . . ?
C23 C24 H24 120.3(10) . . ?
C25 C24 C23 121.54(13) . . ?
C25 C24 H24 118.1(10) . . ?
C24 C25 H25 121.3(10) . . ?
C24 C25 C26 116.60(13) . . ?
C26 C25 H25 122.1(10) . . ?
C25 C26 C21 122.61(12) . . ?
C25 C26 N27 131.70(13) . . ?
N27 C26 C21 105.65(11) . . ?
C19 N27 C26 106.21(10) . . ?
C19 N27 C28 131.49(11) . . ?
C26 N27 C28 121.67(11) . . ?
C29 C28 N27 119.43(12) . . ?
C29 C28 C33 120.52(13) . . ?
C33 C28 N27 119.87(12) . . ?
C28 C29 H29 118.7(11) . . ?
C28 C29 C30 119.39(14) . . ?
C30 C29 H29 121.9(11) . . ?
C29 C30 H30 118.9(11) . . ?
C31 C30 C29 120.44(15) . . ?
C31 C30 H30 120.6(11) . . ?
C30 C31 H31 121.9(11) . . ?
C30 C31 C32 120.02(14) . . ?
C32 C31 H31 118.0(11) . . ?
C31 C32 H32 120.4(10) . . ?
C31 C32 C33 120.04(14) . . ?
C33 C32 H32 119.6(10) . . ?
C28 C33 C32 119.57(13) . . ?
C28 C33 H33 119.1(10) . . ?
C32 C33 H33 121.3(10) . . ?
C18 C34 H34A 109.0(9) . . ?
C18 C34 H34B 109.9(9) . . ?
H34A C34 H34B 105.9(12) . . ?
C35 C34 C18 110.08(10) . . ?
C35 C34 H34A 111.4(9) . . ?
C35 C34 H34B 110.6(8) . . ?
C34 C35 C51 109.18(10) . . ?
C34 C35 C70 108.60(10) . . ?
C36 C35 C34 107.86(10) . . ?
C36 C35 C51 108.22(10) . . ?
C36 C35 C70 113.87(10) . . ?
C70 C35 C51 109.04(10) . . ?
N37 C36 C35 122.38(11) . . ?
N37 C36 N44 112.02(11) . . ?
N44 C36 C35 125.51(11) . . ?
C36 N37 C38 105.82(11) . . ?
N37 C38 C39 130.06(13) . . ?
N37 C38 C43 110.20(11) . . ?
C43 C38 C39 119.74(13) . . ?
C38 C39 H39 120.6(10) . . ?
C40 C39 C38 117.79(15) . . ?
C40 C39 H39 121.6(10) . . ?
C39 C40 H40 118.5(11) . . ?
C39 C40 C41 121.49(14) . . ?
C41 C40 H40 120.0(11) . . ?
C40 C41 H41 120.3(11) . . ?
C42 C41 C40 121.99(14) . . ?
C42 C41 H41 117.7(11) . . ?
C41 C42 H42 121.6(10) . . ?
C41 C42 C43 115.83(15) . . ?
C43 C42 H42 122.6(10) . . ?
C38 C43 C42 123.16(13) . . ?
N44 C43 C38 105.57(11) . . ?
N44 C43 C42 131.27(13) . . ?
C36 N44 C45 131.26(11) . . ?
C43 N44 C36 106.38(11) . . ?
C43 N44 C45 122.25(11) . . ?
C46 C45 N44 118.72(12) . . ?
C50 C45 N44 120.07(11) . . ?
C50 C45 C46 121.16(12) . . ?
C45 C46 H46 119.9(10) . . ?
C47 C46 C45 119.31(13) . . ?
C47 C46 H46 120.8(9) . . ?
C46 C47 H47 118.0(10) . . ?
C46 C47 C48 119.93(13) . . ?
C48 C47 H47 122.1(10) . . ?
C47 C48 H48 119.2(10) . . ?
C47 C48 C49 120.26(13) . . ?
C49 C48 H48 120.5(10) . . ?
C48 C49 H49 120.7(10) . . ?
C50 C49 C48 119.94(13) . . ?
C50 C49 H49 119.4(10) . . ?
C45 C50 C49 119.32(12) . . ?
C45 C50 H50 120.4(9) . . ?
C49 C50 H50 120.3(9) . . ?
C35 C51 H51A 109.7(9) . . ?
C35 C51 H51B 110.0(9) . . ?
H51A C51 H51B 107.1(12) . . ?
C52 C51 C35 110.91(10) . . ?
C52 C51 H51A 109.9(9) . . ?
C52 C51 H51B 109.1(9) . . ?
C51 C52 C69 108.51(10) . . ?
C53 C52 C51 108.53(10) . . ?
C53 C52 C68 113.95(10) . . ?
C53 C52 C69 108.00(10) . . ?
C68 C52 C51 108.91(10) . . ?
C68 C52 C69 108.83(10) . . ?
N54 C53 C52 122.03(11) . . ?
N54 C53 N61 112.36(11) . . ?
N61 C53 C52 125.22(11) . . ?
C53 N54 C55 105.42(11) . . ?
N54 C55 C56 129.71(13) . . ?
N54 C55 C60 110.30(11) . . ?
C60 C55 C56 119.90(13) . . ?
C55 C56 H56 119.6(10) . . ?
C57 C56 C55 117.92(13) . . ?
C57 C56 H56 122.5(10) . . ?
C56 C57 H57 118.0(10) . . ?
C56 C57 C58 121.23(13) . . ?
C58 C57 H57 120.6(10) . . ?
C57 C58 H58 121.0(10) . . ?
C59 C58 C57 121.78(14) . . ?
C59 C58 H58 117.2(10) . . ?
C58 C59 H59 121.6(10) . . ?
C58 C59 C60 116.15(13) . . ?
C60 C59 H59 122.3(10) . . ?
C59 C60 C55 122.97(12) . . ?
N61 C60 C55 105.43(11) . . ?
N61 C60 C59 131.53(12) . . ?
C53 N61 C60 106.49(10) . . ?
C53 N61 C62 129.97(11) . . ?
C60 N61 C62 123.52(11) . . ?
C63 C62 N61 119.76(12) . . ?
C67 C62 N61 119.54(12) . . ?
C67 C62 C63 120.69(13) . . ?
C62 C63 H63 119.7(10) . . ?
C62 C63 C64 119.34(14) . . ?
C64 C63 H63 121.0(10) . . ?
C63 C64 H64 118.5(11) . . ?
C65 C64 C63 120.18(14) . . ?
C65 C64 H64 121.3(11) . . ?
C64 C65 H65 119.0(12) . . ?
C66 C65 C64 120.02(14) . . ?
C66 C65 H65 121.0(12) . . ?
C65 C66 H66 120.5(12) . . ?
C65 C66 C67 120.29(15) . . ?
C67 C66 H66 119.2(12) . . ?
C62 C67 C66 119.40(14) . . ?
C62 C67 H67 119.5(11) . . ?
C66 C67 H67 121.0(11) . . ?
C18 C68 H68A 109.3(9) . . ?
C18 C68 H68B 107.8(9) . . ?
C52 C68 C18 110.82(10) . . ?
C52 C68 H68A 109.6(9) . . ?
C52 C68 H68B 111.1(9) . . ?
H68A C68 H68B 108.2(12) . . ?
C1 C69 H69A 110.2(9) . . ?
C1 C69 H69B 109.8(9) . . ?
H69A C69 H69B 108.0(12) . . ?
C52 C69 C1 110.78(10) . . ?
C52 C69 H69A 108.1(9) . . ?
C52 C69 H69B 109.9(9) . . ?
C1 C70 H70A 108.0(9) . . ?
C1 C70 H70B 110.4(9) . . ?
C35 C70 C1 110.63(10) . . ?
C35 C70 H70A 110.5(9) . . ?
C35 C70 H70B 109.2(9) . . ?
H70A C70 H70B 108.1(12) . . ?

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
C1 C2 N3 C4 -165.47(11) . . . . ?
C1 C2 N10 C9 163.77(12) . . . . ?
C1 C2 N10 C11 -22.5(2) . . . . ?
C1 C17 C18 C19 178.73(10) . . . . ?
C1 C17 C18 C34 -58.94(13) . . . . ?
C1 C17 C18 C68 60.31(13) . . . . ?
C2 C1 C17 C18 -177.51(11) . . . . ?
C2 C1 C69 C52 -174.10(10) . . . . ?
C2 C1 C70 C35 170.40(10) . . . . ?
C2 N3 C4 C5 179.09(15) . . . . ?
C2 N3 C4 C9 0.51(15) . . . . ?
C2 N10 C11 C12 -73.7(2) . . . . ?
C2 N10 C11 C16 113.65(17) . . . . ?
N3 C2 N10 C9 -0.85(15) . . . . ?
N3 C2 N10 C11 172.88(14) . . . . ?
N3 C4 C5 C6 -177.55(14) . . . . ?
N3 C4 C9 C8 179.50(13) . . . . ?
N3 C4 C9 N10 -1.01(16) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
C4 C9 N10 C2 1.09(15) . . . . ?
C4 C9 N10 C11 -173.61(12) . . . . ?
C5 C4 C9 C8 0.8(2) . . . . ?
C5 C4 C9 N10 -179.75(13) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C9 1.8(2) . . . . ?
C7 C8 C9 C4 -2.1(2) . . . . ?
C7 C8 C9 N10 178.58(15) . . . . ?
C8 C9 N10 C2 -179.48(15) . . . . ?
C8 C9 N10 C11 5.8(2) . . . . ?
C9 C4 C5 C6 0.9(2) . . . . ?
C9 N10 C11 C12 99.31(16) . . . . ?
C9 N10 C11 C16 -73.33(18) . . . . ?
N10 C2 N3 C4 0.22(15) . . . . ?
N10 C11 C12 C13 -172.52(13) . . . . ?
N10 C11 C16 C15 172.94(14) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C12 C11 C16 C15 0.4(2) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C16 C11 C12 C13 0.0(2) . . . . ?
C17 C1 C2 N3 -158.26(12) . . . . ?
C17 C1 C2 N10 38.17(18) . . . . ?
C17 C1 C69 C52 59.82(13) . . . . ?
C17 C1 C70 C35 -60.35(13) . . . . ?
C17 C18 C19 N20 -140.64(12) . . . . ?
C17 C18 C19 N27 43.66(17) . . . . ?
C17 C18 C34 C35 59.72(13) . . . . ?
C17 C18 C68 C52 -60.41(13) . . . . ?
C18 C19 N20 C21 -175.24(11) . . . . ?
C18 C19 N27 C26 175.64(12) . . . . ?
C18 C19 N27 C28 4.9(2) . . . . ?
C18 C34 C35 C36 176.62(10) . . . . ?
C18 C34 C35 C51 59.25(13) . . . . ?
C18 C34 C35 C70 -59.53(13) . . . . ?
C19 C18 C34 C35 -174.13(10) . . . . ?
C19 C18 C68 C52 175.74(10) . . . . ?
C19 N20 C21 C22 176.54(14) . . . . ?
C19 N20 C21 C26 -1.30(14) . . . . ?
C19 N27 C28 C29 -105.34(16) . . . . ?
C19 N27 C28 C33 79.55(18) . . . . ?
N20 C19 N27 C26 -0.37(14) . . . . ?
N20 C19 N27 C28 -171.11(12) . . . . ?
N20 C21 C22 C23 -178.43(14) . . . . ?
N20 C21 C26 C25 179.21(12) . . . . ?
N20 C21 C26 N27 1.08(14) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C21 C26 N27 C19 -0.44(13) . . . . ?
C21 C26 N27 C28 171.41(11) . . . . ?
C22 C21 C26 C25 1.1(2) . . . . ?
C22 C21 C26 N27 -177.00(12) . . . . ?
C22 C23 C24 C25 0.8(2) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 C21 -0.5(2) . . . . ?
C24 C25 C26 N27 177.10(13) . . . . ?
C25 C26 N27 C19 -178.33(14) . . . . ?
C25 C26 N27 C28 -6.5(2) . . . . ?
C26 C21 C22 C23 -0.8(2) . . . . ?
C26 N27 C28 C29 85.12(16) . . . . ?
C26 N27 C28 C33 -89.98(15) . . . . ?
N27 C19 N20 C21 1.02(14) . . . . ?
N27 C28 C29 C30 -176.57(13) . . . . ?
N27 C28 C33 C32 176.58(12) . . . . ?
C28 C29 C30 C31 0.6(2) . . . . ?
C29 C28 C33 C32 1.5(2) . . . . ?
C29 C30 C31 C32 0.2(2) . . . . ?
C30 C31 C32 C33 -0.2(2) . . . . ?
C31 C32 C33 C28 -0.7(2) . . . . ?
C33 C28 C29 C30 -1.5(2) . . . . ?
C34 C18 C19 N20 96.04(14) . . . . ?
C34 C18 C19 N27 -79.65(15) . . . . ?
C34 C18 C68 C52 59.48(13) . . . . ?
C34 C35 C36 N37 -20.51(16) . . . . ?
C34 C35 C36 N44 163.26(11) . . . . ?
C34 C35 C51 C52 -59.21(13) . . . . ?
C34 C35 C70 C1 60.24(13) . . . . ?
C35 C36 N37 C38 -177.30(11) . . . . ?
C35 C36 N44 C43 177.25(12) . . . . ?
C35 C36 N44 C45 -6.7(2) . . . . ?
C35 C51 C52 C53 -176.66(10) . . . . ?
C35 C51 C52 C68 58.78(13) . . . . ?
C35 C51 C52 C69 -59.54(13) . . . . ?
C36 C35 C51 C52 -176.35(10) . . . . ?
C36 C35 C70 C1 -179.58(10) . . . . ?
C36 N37 C38 C39 -179.02(14) . . . . ?
C36 N37 C38 C43 0.30(15) . . . . ?
C36 N44 C45 C46 -94.18(17) . . . . ?
C36 N44 C45 C50 88.21(17) . . . . ?
N37 C36 N44 C43 0.69(14) . . . . ?
N37 C36 N44 C45 176.78(12) . . . . ?
N37 C38 C39 C40 179.22(13) . . . . ?
N37 C38 C43 C42 179.92(12) . . . . ?
N37 C38 C43 N44 0.11(14) . . . . ?
C38 C39 C40 C41 0.9(2) . . . . ?
C38 C43 N44 C36 -0.46(14) . . . . ?
C38 C43 N44 C45 -176.98(11) . . . . ?
C39 C38 C43 C42 -0.7(2) . . . . ?
C39 C38 C43 N44 179.51(12) . . . . ?
C39 C40 C41 C42 -1.2(2) . . . . ?
C40 C41 C42 C43 0.4(2) . . . . ?
C41 C42 C43 C38 0.5(2) . . . . ?
C41 C42 C43 N44 -179.77(14) . . . . ?
C42 C43 N44 C36 179.76(14) . . . . ?
C42 C43 N44 C45 3.2(2) . . . . ?
C43 C38 C39 C40 0.0(2) . . . . ?
C43 N44 C45 C46 81.39(16) . . . . ?
C43 N44 C45 C50 -96.22(15) . . . . ?
N44 C36 N37 C38 -0.61(14) . . . . ?
N44 C45 C46 C47 179.93(12) . . . . ?
N44 C45 C50 C49 -179.46(12) . . . . ?
C45 C46 C47 C48 0.0(2) . . . . ?
C46 C45 C50 C49 3.0(2) . . . . ?
C46 C47 C48 C49 1.9(2) . . . . ?
C47 C48 C49 C50 -1.4(2) . . . . ?
C48 C49 C50 C45 -1.0(2) . . . . ?
C50 C45 C46 C47 -2.5(2) . . . . ?
C51 C35 C36 N37 97.48(14) . . . . ?
C51 C35 C36 N44 -78.75(15) . . . . ?
C51 C35 C70 C1 -58.62(13) . . . . ?
C51 C52 C53 N54 19.93(16) . . . . ?
C51 C52 C53 N61 -167.74(11) . . . . ?
C51 C52 C68 C18 -58.89(13) . . . . ?
C51 C52 C69 C1 59.54(13) . . . . ?
C52 C53 N54 C55 172.14(11) . . . . ?
C52 C53 N61 C60 -172.16(11) . . . . ?
C52 C53 N61 C62 6.1(2) . . . . ?
C53 C52 C68 C18 179.81(10) . . . . ?
C53 C52 C69 C1 177.00(10) . . . . ?
C53 N54 C55 C56 -175.42(13) . . . . ?
C53 N54 C55 C60 0.96(14) . . . . ?
C53 N61 C62 C63 -86.43(17) . . . . ?
C53 N61 C62 C67 94.55(17) . . . . ?
N54 C53 N61 C60 0.81(14) . . . . ?
N54 C53 N61 C62 179.07(12) . . . . ?
N54 C55 C56 C57 175.52(13) . . . . ?
N54 C55 C60 C59 -177.80(12) . . . . ?
N54 C55 C60 N61 -0.48(14) . . . . ?
C55 C56 C57 C58 1.2(2) . . . . ?
C55 C60 N61 C53 -0.17(13) . . . . ?
C55 C60 N61 C62 -178.57(11) . . . . ?
C56 C55 C60 C59 -1.0(2) . . . . ?
C56 C55 C60 N61 176.31(12) . . . . ?
C56 C57 C58 C59 -0.2(2) . . . . ?
C57 C58 C59 C60 -1.2(2) . . . . ?
C58 C59 C60 C55 1.9(2) . . . . ?
C58 C59 C60 N61 -174.67(13) . . . . ?
C59 C60 N61 C53 176.83(14) . . . . ?
C59 C60 N61 C62 -1.6(2) . . . . ?
C60 C55 C56 C57 -0.56(19) . . . . ?
C60 N61 C62 C63 91.57(16) . . . . ?
C60 N61 C62 C67 -87.45(17) . . . . ?
N61 C53 N54 C55 -1.08(14) . . . . ?
N61 C62 C63 C64 178.14(13) . . . . ?
N61 C62 C67 C66 -178.43(14) . . . . ?
C62 C63 C64 C65 0.8(2) . . . . ?
C63 C62 C67 C66 2.6(2) . . . . ?
C63 C64 C65 C66 1.6(2) . . . . ?
C64 C65 C66 C67 -1.8(3) . . . . ?
C65 C66 C67 C62 -0.2(2) . . . . ?
C67 C62 C63 C64 -2.9(2) . . . . ?
C68 C18 C19 N20 -20.75(16) . . . . ?
C68 C18 C19 N27 163.56(12) . . . . ?
C68 C18 C34 C35 -59.30(13) . . . . ?
C68 C52 C53 N54 141.45(12) . . . . ?
C68 C52 C53 N61 -46.22(16) . . . . ?
C68 C52 C69 C1 -58.83(13) . . . . ?
C69 C1 C2 N3 81.45(14) . . . . ?
C69 C1 C2 N10 -82.12(15) . . . . ?
C69 C1 C17 C18 -60.19(13) . . . . ?
C69 C1 C70 C35 58.67(13) . . . . ?
C69 C52 C53 N54 -97.51(14) . . . . ?
C69 C52 C53 N61 74.82(15) . . . . ?
C69 C52 C68 C18 59.23(13) . . . . ?
C70 C1 C2 N3 -33.98(16) . . . . ?
C70 C1 C2 N10 162.44(12) . . . . ?
C70 C1 C17 C18 58.81(13) . . . . ?
C70 C1 C69 C52 -59.34(13) . . . . ?
C70 C35 C36 N37 -141.11(12) . . . . ?
C70 C35 C36 N44 42.66(17) . . . . ?
C70 C35 C51 C52 59.30(13) . . . . ?

_olex2_submission_original_sample_id TPBAD
_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 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.879
