# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_tx838a
_database_code_depnum_ccdc_archive 'CCDC 1967704'
loop_
_audit_author_name
_audit_author_address
Jingjing
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2019-11-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H68 N4'
_chemical_formula_sum            'C70 H68 N4'
_chemical_formula_weight         965.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHN
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.27610(10)
_cell_length_b                   14.6350(2)
_cell_length_c                   16.8615(2)
_cell_angle_alpha                110.1380(10)
_cell_angle_beta                 103.3260(10)
_cell_angle_gamma                92.4780(10)
_cell_volume                     2742.54(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23325
_cell_measurement_temperature    220.00(13)
_cell_measurement_theta_max      75.3520
_cell_measurement_theta_min      2.8760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.511
_diffrn_reflns_theta_min         2.892
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  24.00   0.50    0.20    --  -47.20  27.00 -31.00  156
  2  ω   -122.00 -35.00   0.50    0.20    --  -47.20 -27.00 166.00  174
  3  ω     49.00 112.00   0.50    0.20    --   47.20  27.00 -31.00  126
  4  ω      5.00  33.00   0.50    0.20    --   47.20 -27.00 166.00   56
  5  ω   -111.00 -26.00   0.50    0.80    --  -99.00  27.00 -31.00  170
  6  ω   -167.00 -92.00   0.50    0.80    --  -99.00 -27.00 166.00  150
  7  ω     50.00  77.00   0.50    0.80    --  103.25 -27.00 166.00   54
  8  ω     91.00 169.00   0.50    0.80    --  103.25  27.00 -31.00  156
  9  ω    -75.00 -36.00   0.50    0.20    --  -47.20 -38.00 -30.00   78
 10  ω    -56.00  25.00   0.50    0.20    --  -47.20  38.00 120.00  162
 11  ω   -117.00 -92.00   0.50    0.20    --  -47.20 -38.00 -30.00   50
 12  ω    -19.00   9.00   0.50    0.20    --   47.20 -99.00   0.00   56
 13  ω     33.00  80.00   0.50    0.20    --   47.20 -99.00   0.00   94
 14  ω   -113.00 -86.00   0.50    0.80    --  -99.00 125.00  60.00   54
 15  ω   -120.00 -70.00   0.50    0.80    --  -99.00  77.00 -90.00  100
 16  ω    -56.00 -30.00   0.50    0.80    --  -99.00 125.00  60.00   52
 17  ω   -117.00 -80.00   0.50    0.80    --  -99.00 125.00 -90.00   74
 18  ω   -113.00 -34.00   0.50    0.80    --  -99.00 125.00 -60.00  158
 19  ω    -93.00 -67.00   0.50    0.80    --  -99.00  61.00-180.00   52
 20  ω   -110.00 -62.00   0.50    0.80    --  -99.00  45.00 150.00   96
 21  ω    -52.00 -27.00   0.50    0.80    --  -99.00  45.00 150.00   50
 22  ω   -110.00 -85.00   0.50    0.80    --  -99.00  45.00-120.00   50
 23  ω    -55.00 -29.00   0.50    0.80    --  -99.00  61.00-180.00   52
 24  ω    -54.00 -27.00   0.50    0.80    --  -99.00 125.00 -90.00   54
 25  ω    -63.00 -37.00   0.50    0.80    --  -99.00  45.00-120.00   52
 26  ω   -108.00 -27.00   0.50    0.80    --  -99.00  45.00 -30.00  162
 27  ω   -166.00 -85.00   0.50    0.80    --  -99.00 -15.00-150.00  162
 28  ω     94.00 125.00   0.50    0.80    --  103.25 -77.00  30.00   62
 29  ω     31.00 103.00   0.50    0.80    --  103.25 -30.00   0.00  144
 30  ω     34.00  74.00   0.50    0.80    --  103.25 -77.00  30.00   80
 31  ω     88.00 114.00   0.50    0.80    --  103.25 -45.00-150.00   52
 32  ω     92.00 151.00   0.50    0.80    --  103.25  77.00 150.00  118
 33  ω     81.00 109.00   0.50    0.80    --  103.25-125.00 -60.00   56
 34  ω     33.00 109.00   0.50    0.80    --  103.25 -94.00 150.00  152
 35  ω     31.00 109.00   0.50    0.80    --  103.25 -94.00  30.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0335633000
_diffrn_orient_matrix_UB_12      -0.0951038000
_diffrn_orient_matrix_UB_13      0.0136004000
_diffrn_orient_matrix_UB_21      0.1257198000
_diffrn_orient_matrix_UB_22      -0.0085852000
_diffrn_orient_matrix_UB_23      0.0326283000
_diffrn_orient_matrix_UB_31      -0.0022534000
_diffrn_orient_matrix_UB_32      0.0606884000
_diffrn_orient_matrix_UB_33      0.0944265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9696
_reflns_number_total             10851
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.040
_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)+(0.0523P)²+0.7071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C9(H9), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44), C54(H54), C55(H55), C57(H57),
 C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67), C68(H68),
  C69(H69)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C48(H48A,H48B,H48C), C52(H52A,H52B,
 H52C)
;
_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 0.25071(8) 0.64953(7) 0.50882(6) 0.0324(2) Uani 1 1 d . . . . .
N2 N -0.57970(12) 0.64424(14) -0.08930(11) 0.0773(5) Uani 1 1 d . . . . .
N3 N 0.27544(9) 0.27793(7) 0.53715(7) 0.0401(2) Uani 1 1 d . . . . .
N4 N 1.09394(13) 1.22410(13) 1.05238(10) 0.0785(5) Uani 1 1 d . . . . .
C1 C 0.15391(9) 0.67065(8) 0.45646(7) 0.0295(2) Uani 1 1 d . . . . .
C2 C 0.11662(9) 0.76198(8) 0.48640(7) 0.0321(2) Uani 1 1 d . . . . .
H2 H 0.152387 0.806872 0.542016 0.039 Uiso 1 1 calc R . . . .
C3 C 0.02692(9) 0.78670(8) 0.43432(7) 0.0321(2) Uani 1 1 d . . . . .
H3 H 0.003235 0.848100 0.454312 0.039 Uiso 1 1 calc R . . . .
C4 C -0.02707(9) 0.71861(8) 0.35195(7) 0.0306(2) Uani 1 1 d . . . . .
C5 C -0.11928(9) 0.72509(9) 0.28193(8) 0.0331(2) Uani 1 1 d . . . . .
C6 C -0.18040(10) 0.80123(9) 0.27651(8) 0.0385(3) Uani 1 1 d . . . . .
H6 H -0.163414 0.862114 0.321966 0.046 Uiso 1 1 calc R . . . .
C7 C -0.26724(11) 0.78500(10) 0.20214(9) 0.0421(3) Uani 1 1 d . . . . .
H7 H -0.308135 0.836007 0.198172 0.051 Uiso 1 1 calc R . . . .
C8 C -0.29513(10) 0.69408(10) 0.13287(8) 0.0406(3) Uani 1 1 d . . . . .
C9 C -0.23095(10) 0.61867(10) 0.13854(8) 0.0396(3) Uani 1 1 d . . . . .
H9 H -0.247289 0.557887 0.092959 0.048 Uiso 1 1 calc R . . . .
C10 C -0.14313(10) 0.63475(9) 0.21210(8) 0.0348(2) Uani 1 1 d . . . . .
C11 C -0.06796(9) 0.56132(8) 0.23286(7) 0.0332(2) Uani 1 1 d . . . . .
C12 C 0.00596(9) 0.62475(8) 0.32340(7) 0.0298(2) Uani 1 1 d . . . . .
C13 C 0.09709(9) 0.60117(8) 0.37467(7) 0.0304(2) Uani 1 1 d . . . . .
H13 H 0.120379 0.539568 0.354897 0.036 Uiso 1 1 calc R . . . .
C14 C -0.39267(11) 0.67720(11) 0.05582(9) 0.0461(3) Uani 1 1 d . . . . .
C15 C -0.47934(12) 0.73539(13) 0.05999(11) 0.0569(4) Uani 1 1 d . . . . .
H15 H -0.477464 0.786817 0.111717 0.068 Uiso 1 1 calc R . . . .
C16 C -0.56840(13) 0.71624(15) -0.01337(13) 0.0679(5) Uani 1 1 d . . . . .
H16 H -0.624449 0.757086 -0.008887 0.081 Uiso 1 1 calc R . . . .
C17 C -0.49733(18) 0.58891(19) -0.09271(13) 0.0875(7) Uani 1 1 d . . . . .
H17 H -0.502903 0.536893 -0.144889 0.105 Uiso 1 1 calc R . . . .
C18 C -0.40318(15) 0.60313(16) -0.02381(11) 0.0723(5) Uani 1 1 d . . . . .
H18 H -0.347085 0.562655 -0.031315 0.087 Uiso 1 1 calc R . . . .
C19 C -0.14598(10) 0.47715(9) 0.23611(8) 0.0382(3) Uani 1 1 d . . . . .
H19A H -0.190304 0.506400 0.276841 0.046 Uiso 1 1 calc R . . . .
H19B H -0.198308 0.446091 0.178728 0.046 Uiso 1 1 calc R . . . .
C20 C -0.09065(11) 0.39740(9) 0.26196(9) 0.0411(3) Uani 1 1 d . . . . .
H20A H -0.042067 0.369689 0.224330 0.049 Uiso 1 1 calc R . . . .
H20B H -0.044123 0.425654 0.321755 0.049 Uiso 1 1 calc R . . . .
C21 C -0.17841(12) 0.31699(11) 0.25442(11) 0.0538(4) Uani 1 1 d . . . . .
H21A H -0.231173 0.346502 0.287435 0.065 Uiso 1 1 calc R . . . .
H21B H -0.220412 0.285807 0.193543 0.065 Uiso 1 1 calc R . . . .
C22 C -0.13062(15) 0.23922(13) 0.28667(12) 0.0636(4) Uani 1 1 d . . . . .
H22A H -0.080046 0.207991 0.253185 0.095 Uiso 1 1 calc GR . . . .
H22B H -0.191096 0.191141 0.280071 0.095 Uiso 1 1 calc GR . . . .
H22C H -0.090270 0.269013 0.347307 0.095 Uiso 1 1 calc GR . . . .
C23 C 0.00245(10) 0.52213(9) 0.16696(8) 0.0370(3) Uani 1 1 d . . . . .
H23A H 0.054006 0.481863 0.187605 0.044 Uiso 1 1 calc R . . . .
H23B H -0.048006 0.480004 0.111512 0.044 Uiso 1 1 calc R . . . .
C24 C 0.07052(12) 0.60021(10) 0.15113(9) 0.0439(3) Uani 1 1 d . . . . .
H24A H 0.018763 0.634644 0.122714 0.053 Uiso 1 1 calc R . . . .
H24B H 0.113686 0.647581 0.207189 0.053 Uiso 1 1 calc R . . . .
C25 C 0.15086(12) 0.56008(11) 0.09546(10) 0.0493(3) Uani 1 1 d . . . . .
H25A H 0.207131 0.531079 0.126381 0.059 Uiso 1 1 calc R . . . .
H25B H 0.108902 0.508428 0.041523 0.059 Uiso 1 1 calc R . . . .
C26 C 0.21031(15) 0.63716(13) 0.07329(11) 0.0615(4) Uani 1 1 d . . . . .
H26A H 0.262245 0.608018 0.040292 0.092 Uiso 1 1 calc GR . . . .
H26B H 0.250886 0.689261 0.126329 0.092 Uiso 1 1 calc GR . . . .
H26C H 0.155510 0.663105 0.039178 0.092 Uiso 1 1 calc GR . . . .
C27 C 0.34542(9) 0.72400(8) 0.55406(7) 0.0305(2) Uani 1 1 d . . . . .
C28 C 0.38162(10) 0.78245(9) 0.51219(8) 0.0347(2) Uani 1 1 d . . . . .
H28 H 0.345067 0.771237 0.454213 0.042 Uiso 1 1 calc R . . . .
C29 C 0.47170(10) 0.85710(9) 0.55651(8) 0.0353(2) Uani 1 1 d . . . . .
H29 H 0.495028 0.896484 0.528819 0.042 Uiso 1 1 calc R . . . .
C30 C 0.52660(9) 0.87226(8) 0.64273(7) 0.0313(2) Uani 1 1 d . . . . .
C31 C 0.62273(9) 0.94351(8) 0.70537(8) 0.0330(2) Uani 1 1 d . . . . .
C32 C 0.68579(10) 1.01951(9) 0.69773(8) 0.0391(3) Uani 1 1 d . . . . .
H32 H 0.668120 1.033181 0.646657 0.047 Uiso 1 1 calc R . . . .
C33 C 0.77553(10) 1.07474(9) 0.76739(9) 0.0415(3) Uani 1 1 d . . . . .
H33 H 0.817837 1.125946 0.762616 0.050 Uiso 1 1 calc R . . . .
C34 C 0.80393(10) 1.05540(9) 0.84447(8) 0.0389(3) Uani 1 1 d . . . . .
C35 C 0.73825(10) 0.97943(9) 0.85207(8) 0.0378(3) Uani 1 1 d . . . . .
H35 H 0.755440 0.966092 0.903315 0.045 Uiso 1 1 calc R . . . .
C36 C 0.64784(9) 0.92443(8) 0.78308(7) 0.0330(2) Uani 1 1 d . . . . .
C37 C 0.56774(9) 0.83772(8) 0.77594(7) 0.0317(2) Uani 1 1 d . . . . .
C38 C 0.49265(9) 0.81175(8) 0.68364(7) 0.0300(2) Uani 1 1 d . . . . .
C39 C 0.40192(9) 0.73838(8) 0.64028(7) 0.0306(2) Uani 1 1 d . . . . .
H39 H 0.378768 0.699106 0.668124 0.037 Uiso 1 1 calc R . . . .
C40 C 0.90376(11) 1.11352(9) 0.91646(9) 0.0432(3) Uani 1 1 d . . . . .
C41 C 0.99597(11) 1.15575(11) 0.90036(10) 0.0501(3) Uani 1 1 d . . . . .
H41 H 0.996851 1.147481 0.843309 0.060 Uiso 1 1 calc R . . . .
C42 C 1.08636(13) 1.21010(13) 0.96953(12) 0.0621(4) Uani 1 1 d . . . . .
H42 H 1.145932 1.238793 0.956817 0.075 Uiso 1 1 calc R . . . .
C43 C 1.00579(18) 1.18355(18) 1.06725(12) 0.0894(7) Uani 1 1 d . . . . .
H43 H 1.008293 1.191948 1.124907 0.107 Uiso 1 1 calc R . . . .
C44 C 0.91024(15) 1.12957(14) 1.00300(10) 0.0699(5) Uani 1 1 d . . . . .
H44 H 0.850705 1.104272 1.018189 0.084 Uiso 1 1 calc R . . . .
C45 C 0.63113(10) 0.75096(9) 0.78363(8) 0.0366(3) Uani 1 1 d . . . . .
H45A H 0.682757 0.771863 0.841541 0.044 Uiso 1 1 calc R . . . .
H45B H 0.576566 0.697912 0.778499 0.044 Uiso 1 1 calc R . . . .
C46 C 0.69740(12) 0.71142(10) 0.71650(9) 0.0456(3) Uani 1 1 d . . . . .
H46A H 0.754546 0.763408 0.723288 0.055 Uiso 1 1 calc R . . . .
H46B H 0.646668 0.692826 0.658455 0.055 Uiso 1 1 calc R . . . .
C47 C 0.75472(12) 0.62331(10) 0.72333(10) 0.0513(3) Uani 1 1 d . . . . .
H47A H 0.797807 0.604366 0.680037 0.062 Uiso 1 1 calc R . . . .
H47B H 0.807479 0.642578 0.780641 0.062 Uiso 1 1 calc R . . . .
C48 C 0.67360(14) 0.53521(11) 0.70992(12) 0.0585(4) Uani 1 1 d . . . . .
H48A H 0.616328 0.519616 0.655999 0.088 Uiso 1 1 calc GR . . . .
H48B H 0.638921 0.550052 0.757651 0.088 Uiso 1 1 calc GR . . . .
H48C H 0.714075 0.480071 0.707610 0.088 Uiso 1 1 calc GR . . . .
C49 C 0.49921(10) 0.86373(9) 0.84491(8) 0.0357(3) Uani 1 1 d . . . . .
H49A H 0.449509 0.805255 0.834895 0.043 Uiso 1 1 calc R . . . .
H49B H 0.551490 0.880952 0.902193 0.043 Uiso 1 1 calc R . . . .
C50 C 0.42810(11) 0.94662(9) 0.84726(9) 0.0411(3) Uani 1 1 d . . . . .
H50A H 0.383948 0.935702 0.788357 0.049 Uiso 1 1 calc R . . . .
H50B H 0.477613 1.008211 0.868288 0.049 Uiso 1 1 calc R . . . .
C51 C 0.34892(12) 0.95417(10) 0.90601(9) 0.0448(3) Uani 1 1 d . . . . .
H51A H 0.302019 0.891438 0.886308 0.054 Uiso 1 1 calc R . . . .
H51B H 0.393667 0.967313 0.965203 0.054 Uiso 1 1 calc R . . . .
C52 C 0.27336(15) 1.03330(13) 0.90734(12) 0.0618(4) Uani 1 1 d . . . . .
H52A H 0.228464 1.020820 0.849029 0.093 Uiso 1 1 calc GR . . . .
H52B H 0.318976 1.096141 0.929402 0.093 Uiso 1 1 calc GR . . . .
H52C H 0.224657 1.033183 0.944431 0.093 Uiso 1 1 calc GR . . . .
C53 C 0.25551(9) 0.55585(8) 0.51495(7) 0.0293(2) Uani 1 1 d . . . . .
C54 C 0.15974(9) 0.50075(8) 0.51444(8) 0.0332(2) Uani 1 1 d . . . . .
H54 H 0.091098 0.525642 0.509205 0.040 Uiso 1 1 calc R . . . .
C55 C 0.16518(10) 0.40936(9) 0.52161(8) 0.0354(3) Uani 1 1 d . . . . .
H55 H 0.100653 0.373784 0.521771 0.042 Uiso 1 1 calc R . . . .
C56 C 0.26685(10) 0.37095(8) 0.52854(8) 0.0345(2) Uani 1 1 d . . . . .
C57 C 0.36242(10) 0.42506(9) 0.52867(8) 0.0363(3) Uani 1 1 d . . . . .
H57 H 0.430652 0.399476 0.532827 0.044 Uiso 1 1 calc R . . . .
C58 C 0.35727(9) 0.51676(8) 0.52268(8) 0.0338(2) Uani 1 1 d . . . . .
H58 H 0.422350 0.552695 0.523820 0.041 Uiso 1 1 calc R . . . .
C59 C 0.20831(11) 0.18984(9) 0.48227(9) 0.0401(3) Uani 1 1 d . . . . .
C60 C 0.12043(12) 0.17136(10) 0.40828(9) 0.0457(3) Uani 1 1 d . . . . .
H60 H 0.099841 0.220860 0.387306 0.055 Uiso 1 1 calc R . . . .
C61 C 0.06425(14) 0.07655(11) 0.36659(10) 0.0540(4) Uani 1 1 d . . . . .
H61 H 0.004691 0.062110 0.316838 0.065 Uiso 1 1 calc R . . . .
C62 C 0.09551(15) 0.00244(11) 0.39797(11) 0.0596(4) Uani 1 1 d . . . . .
H62 H 0.054837 -0.060131 0.369946 0.072 Uiso 1 1 calc R . . . .
C63 C 0.18538(15) 0.02016(10) 0.46961(11) 0.0561(4) Uani 1 1 d . . . . .
H63 H 0.206393 -0.030206 0.489259 0.067 Uiso 1 1 calc R . . . .
C64 C 0.24483(12) 0.11485(9) 0.51258(9) 0.0448(3) Uani 1 1 d . . . . .
C65 C 0.34125(12) 0.15895(10) 0.58662(9) 0.0458(3) Uani 1 1 d . . . . .
C66 C 0.41544(15) 0.12333(12) 0.64218(11) 0.0587(4) Uani 1 1 d . . . . .
H66 H 0.407815 0.056820 0.633443 0.070 Uiso 1 1 calc R . . . .
C67 C 0.49939(16) 0.18765(15) 0.70955(12) 0.0684(5) Uani 1 1 d . . . . .
H67 H 0.549586 0.164121 0.745967 0.082 Uiso 1 1 calc R . . . .
C68 C 0.51069(15) 0.28757(14) 0.72432(12) 0.0654(4) Uani 1 1 d . . . . .
H68 H 0.567171 0.329863 0.771401 0.078 Uiso 1 1 calc R . . . .
C69 C 0.43974(13) 0.32523(12) 0.67051(10) 0.0533(3) Uani 1 1 d . . . . .
H69 H 0.447369 0.392071 0.680567 0.064 Uiso 1 1 calc R . . . .
C70 C 0.35681(11) 0.25986(10) 0.60101(9) 0.0426(3) Uani 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
N1 C1 1.4225(13) . ?
N1 C27 1.4250(13) . ?
N1 C53 1.4125(14) . ?
N2 C16 1.321(3) . ?
N2 C17 1.322(3) . ?
N3 C56 1.4237(15) . ?
N3 C59 1.3901(16) . ?
N3 C70 1.3965(16) . ?
N4 C42 1.320(2) . ?
N4 C43 1.326(2) . ?
C1 C2 1.3949(16) . ?
C1 C13 1.3971(15) . ?
C2 C3 1.3862(16) . ?
C3 C4 1.3882(16) . ?
C4 C5 1.4678(15) . ?
C4 C12 1.4021(16) . ?
C5 C6 1.3871(17) . ?
C5 C10 1.3985(17) . ?
C6 C7 1.3865(17) . ?
C7 C8 1.399(2) . ?
C8 C9 1.4004(18) . ?
C8 C14 1.4897(16) . ?
C9 C10 1.3844(16) . ?
C10 C11 1.5248(16) . ?
C11 C12 1.5259(15) . ?
C11 C19 1.5513(17) . ?
C11 C23 1.5356(17) . ?
C12 C13 1.3825(15) . ?
C14 C15 1.391(2) . ?
C14 C18 1.378(2) . ?
C15 C16 1.384(2) . ?
C17 C18 1.387(2) . ?
C19 C20 1.5152(17) . ?
C20 C21 1.5118(18) . ?
C21 C22 1.507(2) . ?
C23 C24 1.5184(18) . ?
C24 C25 1.5153(19) . ?
C25 C26 1.513(2) . ?
C27 C28 1.3983(17) . ?
C27 C39 1.3966(15) . ?
C28 C29 1.3883(16) . ?
C29 C30 1.3894(16) . ?
C30 C31 1.4684(15) . ?
C30 C38 1.3982(16) . ?
C31 C32 1.3867(17) . ?
C31 C36 1.4011(17) . ?
C32 C33 1.3854(17) . ?
C33 C34 1.3942(19) . ?
C34 C35 1.4039(18) . ?
C34 C40 1.4873(16) . ?
C35 C36 1.3841(16) . ?
C36 C37 1.5244(15) . ?
C37 C38 1.5223(15) . ?
C37 C45 1.5450(16) . ?
C37 C49 1.5425(17) . ?
C38 C39 1.3815(15) . ?
C40 C41 1.3906(19) . ?
C40 C44 1.378(2) . ?
C41 C42 1.383(2) . ?
C43 C44 1.385(2) . ?
C45 C46 1.5140(19) . ?
C46 C47 1.5213(19) . ?
C47 C48 1.513(2) . ?
C49 C50 1.5197(17) . ?
C50 C51 1.5218(19) . ?
C51 C52 1.512(2) . ?
C53 C54 1.3933(16) . ?
C53 C58 1.3938(16) . ?
C54 C55 1.3869(16) . ?
C55 C56 1.3878(17) . ?
C56 C57 1.3860(17) . ?
C57 C58 1.3831(16) . ?
C59 C60 1.3839(19) . ?
C59 C64 1.4107(18) . ?
C60 C61 1.3845(19) . ?
C61 C62 1.393(2) . ?
C62 C63 1.374(2) . ?
C63 C64 1.398(2) . ?
C64 C65 1.440(2) . ?
C65 C66 1.401(2) . ?
C65 C70 1.4085(19) . ?
C66 C67 1.371(3) . ?
C67 C68 1.391(3) . ?
C68 C69 1.381(2) . ?
C69 C70 1.385(2) . ?

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
C1 N1 C27 118.98(9) . . ?
C53 N1 C1 121.30(9) . . ?
C53 N1 C27 119.71(9) . . ?
C16 N2 C17 115.31(14) . . ?
C59 N3 C56 126.31(10) . . ?
C59 N3 C70 108.67(10) . . ?
C70 N3 C56 124.98(11) . . ?
C42 N4 C43 115.39(14) . . ?
C2 C1 N1 119.73(10) . . ?
C2 C1 C13 119.81(10) . . ?
C13 C1 N1 120.45(10) . . ?
C3 C2 C1 120.86(10) . . ?
C2 C3 C4 119.14(10) . . ?
C3 C4 C5 131.39(11) . . ?
C3 C4 C12 120.27(10) . . ?
C12 C4 C5 108.35(10) . . ?
C6 C5 C4 131.48(11) . . ?
C6 C5 C10 120.15(11) . . ?
C10 C5 C4 108.37(10) . . ?
C7 C6 C5 118.85(12) . . ?
C6 C7 C8 121.88(12) . . ?
C7 C8 C9 118.53(11) . . ?
C7 C8 C14 120.70(12) . . ?
C9 C8 C14 120.76(12) . . ?
C10 C9 C8 119.89(12) . . ?
C5 C10 C11 111.32(9) . . ?
C9 C10 C5 120.63(11) . . ?
C9 C10 C11 127.90(11) . . ?
C10 C11 C12 100.76(9) . . ?
C10 C11 C19 107.17(9) . . ?
C10 C11 C23 112.94(10) . . ?
C12 C11 C19 112.00(9) . . ?
C12 C11 C23 111.84(9) . . ?
C23 C11 C19 111.59(10) . . ?
C4 C12 C11 111.11(9) . . ?
C13 C12 C4 120.34(10) . . ?
C13 C12 C11 128.53(10) . . ?
C12 C13 C1 119.44(10) . . ?
C15 C14 C8 121.83(14) . . ?
C18 C14 C8 122.42(13) . . ?
C18 C14 C15 115.75(13) . . ?
C16 C15 C14 119.53(17) . . ?
N2 C16 C15 124.85(17) . . ?
N2 C17 C18 124.5(2) . . ?
C14 C18 C17 120.05(18) . . ?
C20 C19 C11 117.72(10) . . ?
C21 C20 C19 110.98(11) . . ?
C22 C21 C20 114.30(12) . . ?
C24 C23 C11 115.21(10) . . ?
C25 C24 C23 113.92(11) . . ?
C26 C25 C24 113.40(13) . . ?
C28 C27 N1 120.05(10) . . ?
C39 C27 N1 119.81(10) . . ?
C39 C27 C28 120.15(10) . . ?
C29 C28 C27 120.50(10) . . ?
C28 C29 C30 119.20(11) . . ?
C29 C30 C31 131.74(11) . . ?
C29 C30 C38 120.24(10) . . ?
C38 C30 C31 108.01(10) . . ?
C32 C31 C30 130.93(11) . . ?
C32 C31 C36 120.47(10) . . ?
C36 C31 C30 108.60(10) . . ?
C33 C32 C31 118.94(12) . . ?
C32 C33 C34 121.58(12) . . ?
C33 C34 C35 118.98(11) . . ?
C33 C34 C40 120.08(11) . . ?
C35 C34 C40 120.93(12) . . ?
C36 C35 C34 119.82(12) . . ?
C31 C36 C37 110.99(9) . . ?
C35 C36 C31 120.18(11) . . ?
C35 C36 C37 128.78(11) . . ?
C36 C37 C45 111.79(9) . . ?
C36 C37 C49 113.52(9) . . ?
C38 C37 C36 100.82(9) . . ?
C38 C37 C45 110.69(9) . . ?
C38 C37 C49 111.91(9) . . ?
C49 C37 C45 108.04(10) . . ?
C30 C38 C37 111.55(9) . . ?
C39 C38 C30 120.75(10) . . ?
C39 C38 C37 127.69(10) . . ?
C38 C39 C27 119.11(10) . . ?
C41 C40 C34 121.81(13) . . ?
C44 C40 C34 122.23(13) . . ?
C44 C40 C41 115.96(12) . . ?
C42 C41 C40 119.73(15) . . ?
N4 C42 C41 124.54(15) . . ?
N4 C43 C44 124.64(18) . . ?
C40 C44 C43 119.71(16) . . ?
C46 C45 C37 115.17(10) . . ?
C45 C46 C47 113.91(12) . . ?
C48 C47 C46 113.92(12) . . ?
C50 C49 C37 116.65(10) . . ?
C49 C50 C51 112.10(11) . . ?
C52 C51 C50 113.73(12) . . ?
C54 C53 N1 121.23(10) . . ?
C54 C53 C58 118.33(10) . . ?
C58 C53 N1 120.43(10) . . ?
C55 C54 C53 121.02(11) . . ?
C54 C55 C56 120.05(11) . . ?
C55 C56 N3 121.36(11) . . ?
C57 C56 N3 119.33(11) . . ?
C57 C56 C55 119.30(11) . . ?
C58 C57 C56 120.62(11) . . ?
C57 C58 C53 120.66(11) . . ?
N3 C59 C64 108.68(12) . . ?
C60 C59 N3 129.18(12) . . ?
C60 C59 C64 122.12(12) . . ?
C59 C60 C61 117.64(13) . . ?
C60 C61 C62 121.07(15) . . ?
C63 C62 C61 121.17(14) . . ?
C62 C63 C64 119.19(14) . . ?
C59 C64 C65 106.99(11) . . ?
C63 C64 C59 118.67(14) . . ?
C63 C64 C65 134.33(13) . . ?
C66 C65 C64 134.35(14) . . ?
C66 C65 C70 118.69(14) . . ?
C70 C65 C64 106.96(11) . . ?
C67 C66 C65 119.22(15) . . ?
C66 C67 C68 121.05(14) . . ?
C69 C68 C67 121.35(17) . . ?
C68 C69 C70 117.60(15) . . ?
N3 C70 C65 108.64(12) . . ?
C69 C70 N3 129.32(12) . . ?
C69 C70 C65 122.02(13) . . ?

_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 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.709
