# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_r20210630b
_database_code_depnum_ccdc_archive 'CCDC 2381105'
loop_
_audit_author_name
_audit_author_address
'Zekun Tong'
;Tianjin University Institute of Molecular Aggregation Science Shaoqiang Dong Group
China
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-30
_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        CBQCz
_chemical_formula_moiety         'C90 H78 N2'
_chemical_formula_sum            'C90 H78 N2'
_chemical_formula_weight         1187.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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      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                   12.2461(5)
_cell_length_b                   17.5780(8)
_cell_length_c                   17.8214(7)
_cell_angle_alpha                82.377(4)
_cell_angle_beta                 88.409(3)
_cell_angle_gamma                74.137(4)
_cell_volume                     3657.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11935
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.9650
_cell_measurement_theta_min      1.8190
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39267
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.822
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    6.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    6.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    6.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002645000
_diffrn_orient_matrix_UB_12      -0.0407497000
_diffrn_orient_matrix_UB_13      0.0062875000
_diffrn_orient_matrix_UB_21      0.0532692000
_diffrn_orient_matrix_UB_22      -0.0104862000
_diffrn_orient_matrix_UB_23      -0.0182001000
_diffrn_orient_matrix_UB_31      0.0280762000
_diffrn_orient_matrix_UB_32      -0.0044161000
_diffrn_orient_matrix_UB_33      0.0352392000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7979
_reflns_number_total             14946
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.581
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0048(7)
_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   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         14946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.003
_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)+(0.0874P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.2068
_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:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C15(H15),
 C17(H17), C18(H18), C23(H23), C25(H25), C31(H31), C32(H32), C34(H34), C35(H35),
  C39(H39), C41(H41), C47(H47), C48(H48), C51(H51), C52(H52), C54(H54),
 C57(H57), C59(H59), C60(H60), C62(H62), C63(H63), C68(H68), C70(H70), C76(H76),
  C77(H77), C79(H79), C80(H80), C84(H84), C86(H86)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C64(H64A,
 H64B,H64C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C)
;
_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 -0.08350(17) 0.47636(13) 0.09404(13) 0.0325(5) Uani 1 1 d . . . . .
N2 N 0.6918(2) 0.47308(14) 0.52896(13) 0.0391(6) Uani 1 1 d . . . . .
C1 C -0.2011(2) 0.47916(17) 0.10334(16) 0.0325(6) Uani 1 1 d . . . . .
C2 C -0.2360(2) 0.43836(19) 0.16728(17) 0.0442(8) Uani 1 1 d . . . . .
H2 H -0.181538 0.407339 0.204054 0.053 Uiso 1 1 calc R . . . .
C3 C -0.3483(2) 0.4425(2) 0.17775(18) 0.0513(9) Uani 1 1 d . . . . .
H3 H -0.370211 0.412448 0.220993 0.062 Uiso 1 1 calc R . . . .
C4 C -0.4309(2) 0.4892(2) 0.12698(18) 0.0466(8) Uani 1 1 d . . . . .
C5 C -0.3957(2) 0.53038(18) 0.06359(18) 0.0427(8) Uani 1 1 d . . . . .
H5 H -0.450757 0.563304 0.028141 0.051 Uiso 1 1 calc R . . . .
C6 C -0.2806(2) 0.52461(16) 0.05051(16) 0.0347(7) Uani 1 1 d . . . . .
H6 H -0.257628 0.551707 0.005747 0.042 Uiso 1 1 calc R . . . .
C7 C -0.5539(2) 0.4941(3) 0.1410(2) 0.0709(12) Uani 1 1 d . . . . .
H7A H -0.590198 0.542931 0.163068 0.106 Uiso 1 1 calc GR . . . .
H7B H -0.560203 0.447617 0.176130 0.106 Uiso 1 1 calc GR . . . .
H7C H -0.591674 0.494858 0.093045 0.106 Uiso 1 1 calc GR . . . .
C8 C 0.0070(2) 0.40854(16) 0.11143(15) 0.0304(6) Uani 1 1 d . . . . .
C9 C 0.0093(2) 0.32834(16) 0.11779(15) 0.0330(6) Uani 1 1 d . . . . .
H9 H -0.058453 0.312905 0.113214 0.040 Uiso 1 1 calc R . . . .
C10 C 0.1121(2) 0.27189(16) 0.13087(15) 0.0328(6) Uani 1 1 d . . . . .
H10 H 0.114388 0.217109 0.133894 0.039 Uiso 1 1 calc R . . . .
C11 C 0.2140(2) 0.29236(16) 0.13995(15) 0.0318(6) Uani 1 1 d . . . . .
C12 C 0.2107(2) 0.37356(15) 0.13217(15) 0.0306(6) Uani 1 1 d . . . . .
H12 H 0.278721 0.388674 0.137019 0.037 Uiso 1 1 calc R . . . .
C13 C 0.1084(2) 0.43193(15) 0.11742(14) 0.0288(6) Uani 1 1 d . . . . .
C14 C 0.0759(2) 0.51882(16) 0.10397(15) 0.0300(6) Uani 1 1 d . . . . .
C15 C 0.1346(2) 0.57643(15) 0.10518(15) 0.0316(6) Uani 1 1 d . . . . .
H15 H 0.213635 0.560536 0.116472 0.038 Uiso 1 1 calc R . . . .
C16 C 0.0778(2) 0.65720(16) 0.08987(15) 0.0314(6) Uani 1 1 d . . . . .
C17 C -0.0386(2) 0.67928(16) 0.07192(16) 0.0349(7) Uani 1 1 d . . . . .
H17 H -0.076733 0.734167 0.059107 0.042 Uiso 1 1 calc R . . . .
C18 C -0.0988(2) 0.62352(16) 0.07238(15) 0.0349(7) Uani 1 1 d . . . . .
H18 H -0.177911 0.639692 0.061379 0.042 Uiso 1 1 calc R . . . .
C19 C -0.0418(2) 0.54325(16) 0.08921(15) 0.0308(6) Uani 1 1 d . . . . .
C20 C 0.3225(2) 0.22831(16) 0.15334(16) 0.0330(6) Uani 1 1 d . . . . .
C21 C 0.3357(2) 0.15977(16) 0.10874(17) 0.0353(7) Uani 1 1 d . . . . .
C22 C 0.3143(2) 0.08890(17) 0.14399(18) 0.0437(8) Uani 1 1 d . . . . .
C23 C 0.3188(3) 0.02645(19) 0.1006(2) 0.0540(9) Uani 1 1 d . . . . .
H23 H 0.306405 -0.021999 0.124668 0.065 Uiso 1 1 calc R . . . .
C24 C 0.3409(3) 0.0343(2) 0.0245(2) 0.0585(10) Uani 1 1 d . . . . .
C25 C 0.3636(3) 0.1035(2) -0.01014(19) 0.0530(9) Uani 1 1 d . . . . .
H25 H 0.379636 0.108849 -0.062730 0.064 Uiso 1 1 calc R . . . .
C26 C 0.3631(2) 0.16638(18) 0.03177(18) 0.0436(8) Uani 1 1 d . . . . .
C27 C 0.2868(3) 0.0789(2) 0.2274(2) 0.0611(10) Uani 1 1 d . . . . .
H27A H 0.354134 0.075948 0.257265 0.092 Uiso 1 1 calc GR . . . .
H27B H 0.263453 0.029736 0.240322 0.092 Uiso 1 1 calc GR . . . .
H27C H 0.224885 0.124596 0.238592 0.092 Uiso 1 1 calc GR . . . .
C28 C 0.3395(3) -0.0329(2) -0.0220(2) 0.0840(14) Uani 1 1 d . . . . .
H28A H 0.379595 -0.084361 0.006055 0.126 Uiso 1 1 calc GR . . . .
H28B H 0.377304 -0.024900 -0.070470 0.126 Uiso 1 1 calc GR . . . .
H28C H 0.260815 -0.032356 -0.031348 0.126 Uiso 1 1 calc GR . . . .
C29 C 0.3968(3) 0.2393(2) -0.00503(18) 0.0566(9) Uani 1 1 d . . . . .
H29A H 0.339746 0.287613 0.006081 0.085 Uiso 1 1 calc GR . . . .
H29B H 0.401751 0.238735 -0.059940 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.470791 0.238863 0.014959 0.085 Uiso 1 1 calc GR . . . .
C30 C 0.4042(2) 0.22996(15) 0.20426(16) 0.0335(7) Uani 1 1 d . . . . .
C31 C 0.3853(2) 0.28392(16) 0.26112(15) 0.0339(7) Uani 1 1 d . . . . .
H31 H 0.313070 0.321411 0.262940 0.041 Uiso 1 1 calc R . . . .
C32 C 0.4658(2) 0.28312(16) 0.31157(16) 0.0332(6) Uani 1 1 d . . . . .
H32 H 0.447551 0.319300 0.348106 0.040 Uiso 1 1 calc R . . . .
C33 C 0.5794(2) 0.22918(15) 0.31229(15) 0.0316(6) Uani 1 1 d . . . . .
C34 C 0.5966(2) 0.17296(16) 0.25794(16) 0.0352(7) Uani 1 1 d . . . . .
H34 H 0.667954 0.134259 0.257413 0.042 Uiso 1 1 calc R . . . .
C35 C 0.5155(2) 0.17296(16) 0.20765(16) 0.0349(7) Uani 1 1 d . . . . .
H35 H 0.532155 0.134300 0.173435 0.042 Uiso 1 1 calc R . . . .
C36 C 0.6644(2) 0.22747(16) 0.36276(15) 0.0325(6) Uani 1 1 d . . . . .
C37 C 0.7724(2) 0.16020(16) 0.36939(15) 0.0349(7) Uani 1 1 d . . . . .
C38 C 0.8752(2) 0.1763(2) 0.34523(18) 0.0471(8) Uani 1 1 d . . . . .
C39 C 0.9756(3) 0.1157(2) 0.3550(2) 0.0617(10) Uani 1 1 d . . . . .
H39 H 1.044880 0.127020 0.339264 0.074 Uiso 1 1 calc R . . . .
C40 C 0.9776(3) 0.0392(2) 0.3871(2) 0.0618(10) Uani 1 1 d . . . . .
C41 C 0.8768(3) 0.0247(2) 0.41011(18) 0.0558(9) Uani 1 1 d . . . . .
H41 H 0.876779 -0.027582 0.431970 0.067 Uiso 1 1 calc R . . . .
C42 C 0.7737(3) 0.08444(17) 0.40248(17) 0.0425(8) Uani 1 1 d . . . . .
C43 C 0.8782(3) 0.2583(2) 0.3074(2) 0.0680(11) Uani 1 1 d . . . . .
H43A H 0.819922 0.276974 0.267546 0.102 Uiso 1 1 calc GR . . . .
H43B H 0.953126 0.255221 0.285143 0.102 Uiso 1 1 calc GR . . . .
H43C H 0.863535 0.295627 0.345122 0.102 Uiso 1 1 calc GR . . . .
C44 C 1.0882(3) -0.0271(3) 0.3932(2) 0.0984(16) Uani 1 1 d . . . . .
H44A H 1.083067 -0.068477 0.434833 0.148 Uiso 1 1 calc GR . . . .
H44B H 1.151080 -0.005258 0.403134 0.148 Uiso 1 1 calc GR . . . .
H44C H 1.101522 -0.050445 0.345689 0.148 Uiso 1 1 calc GR . . . .
C45 C 0.6654(3) 0.0646(2) 0.4326(2) 0.0616(10) Uani 1 1 d . . . . .
H45A H 0.628084 0.102301 0.467363 0.092 Uiso 1 1 calc GR . . . .
H45B H 0.684596 0.010211 0.459525 0.092 Uiso 1 1 calc GR . . . .
H45C H 0.614033 0.068444 0.390201 0.092 Uiso 1 1 calc GR . . . .
C46 C 0.6608(2) 0.28962(16) 0.41116(15) 0.0325(6) Uani 1 1 d . . . . .
C47 C 0.7214(2) 0.26937(17) 0.48104(16) 0.0384(7) Uani 1 1 d . . . . .
H47 H 0.754609 0.214617 0.498568 0.046 Uiso 1 1 calc R . . . .
C48 C 0.7341(2) 0.32503(17) 0.52401(16) 0.0405(7) Uani 1 1 d . . . . .
H48 H 0.774244 0.309382 0.570853 0.049 Uiso 1 1 calc R . . . .
C49 C 0.6870(2) 0.40514(17) 0.49789(16) 0.0382(7) Uani 1 1 d . . . . .
C50 C 0.6368(2) 0.54003(17) 0.47905(16) 0.0365(7) Uani 1 1 d . . . . .
C51 C 0.6264(2) 0.61972(17) 0.48343(17) 0.0405(7) Uani 1 1 d . . . . .
H51 H 0.656118 0.635842 0.525494 0.049 Uiso 1 1 calc R . . . .
C52 C 0.5715(2) 0.67499(17) 0.42470(16) 0.0399(7) Uani 1 1 d . . . . .
H52 H 0.564710 0.729807 0.426786 0.048 Uiso 1 1 calc R . . . .
C53 C 0.5246(2) 0.65353(16) 0.36126(15) 0.0336(7) Uani 1 1 d . . . . .
C54 C 0.5365(2) 0.57291(16) 0.35844(16) 0.0349(7) Uani 1 1 d . . . . .
H54 H 0.507615 0.556566 0.316185 0.042 Uiso 1 1 calc R . . . .
C55 C 0.5913(2) 0.51558(16) 0.41800(16) 0.0340(7) Uani 1 1 d . . . . .
C56 C 0.6242(2) 0.42911(16) 0.42989(15) 0.0344(7) Uani 1 1 d . . . . .
C57 C 0.6119(2) 0.37061(16) 0.38698(16) 0.0351(7) Uani 1 1 d . . . . .
H57 H 0.569831 0.386175 0.340869 0.042 Uiso 1 1 calc R . . . .
C58 C 0.7812(3) 0.47620(18) 0.57790(16) 0.0407(7) Uani 1 1 d . . . . .
C59 C 0.7567(3) 0.51247(17) 0.64222(16) 0.0423(7) Uani 1 1 d . . . . .
H59 H 0.680083 0.531131 0.657473 0.051 Uiso 1 1 calc R . . . .
C60 C 0.8445(3) 0.52192(19) 0.68526(17) 0.0495(8) Uani 1 1 d . . . . .
H60 H 0.827048 0.546863 0.729888 0.059 Uiso 1 1 calc R . . . .
C61 C 0.9573(3) 0.4954(2) 0.66377(18) 0.0521(9) Uani 1 1 d . . . . .
C62 C 0.9805(3) 0.4561(2) 0.6007(2) 0.0669(11) Uani 1 1 d . . . . .
H62 H 1.057248 0.435035 0.586726 0.080 Uiso 1 1 calc R . . . .
C63 C 0.8938(3) 0.4467(2) 0.55716(19) 0.0595(10) Uani 1 1 d . . . . .
H63 H 0.911346 0.420205 0.513421 0.071 Uiso 1 1 calc R . . . .
C64 C 1.0520(3) 0.5085(3) 0.7084(2) 0.0799(13) Uani 1 1 d . . . . .
H64A H 1.025954 0.559981 0.727866 0.120 Uiso 1 1 calc GR . . . .
H64B H 1.117408 0.508401 0.675433 0.120 Uiso 1 1 calc GR . . . .
H64C H 1.074023 0.465688 0.750803 0.120 Uiso 1 1 calc GR . . . .
C65 C 0.4788(2) 0.71633(16) 0.29799(16) 0.0337(7) Uani 1 1 d . . . . .
C66 C 0.5405(2) 0.77911(17) 0.28294(16) 0.0351(7) Uani 1 1 d . . . . .
C67 C 0.6457(2) 0.76064(18) 0.24653(17) 0.0421(7) Uani 1 1 d . . . . .
C68 C 0.7044(3) 0.8185(2) 0.23293(18) 0.0506(8) Uani 1 1 d . . . . .
H68 H 0.775011 0.806118 0.207432 0.061 Uiso 1 1 calc R . . . .
C69 C 0.6636(3) 0.8930(2) 0.25517(19) 0.0505(8) Uani 1 1 d . . . . .
C70 C 0.5603(3) 0.91024(18) 0.29218(18) 0.0464(8) Uani 1 1 d . . . . .
H70 H 0.531633 0.961275 0.308409 0.056 Uiso 1 1 calc R . . . .
C71 C 0.4977(2) 0.85498(17) 0.30618(17) 0.0395(7) Uani 1 1 d . . . . .
C72 C 0.6948(3) 0.6786(2) 0.2228(2) 0.0654(10) Uani 1 1 d . . . . .
H72A H 0.711874 0.638711 0.267903 0.098 Uiso 1 1 calc GR . . . .
H72B H 0.764615 0.677499 0.194252 0.098 Uiso 1 1 calc GR . . . .
H72C H 0.639524 0.666349 0.190868 0.098 Uiso 1 1 calc GR . . . .
C73 C 0.7302(3) 0.9543(2) 0.2417(2) 0.0723(11) Uani 1 1 d . . . . .
H73A H 0.682166 1.004006 0.215040 0.108 Uiso 1 1 calc GR . . . .
H73B H 0.796916 0.934192 0.210987 0.108 Uiso 1 1 calc GR . . . .
H73C H 0.754848 0.964412 0.290423 0.108 Uiso 1 1 calc GR . . . .
C74 C 0.3855(3) 0.87489(19) 0.3460(2) 0.0571(9) Uani 1 1 d . . . . .
H74A H 0.324373 0.877938 0.310414 0.086 Uiso 1 1 calc GR . . . .
H74B H 0.373414 0.926380 0.364929 0.086 Uiso 1 1 calc GR . . . .
H74C H 0.385673 0.833332 0.388489 0.086 Uiso 1 1 calc GR . . . .
C75 C 0.3893(2) 0.71911(16) 0.25150(16) 0.0350(7) Uani 1 1 d . . . . .
C76 C 0.3599(2) 0.77847(17) 0.18555(16) 0.0394(7) Uani 1 1 d . . . . .
H76 H 0.399890 0.818077 0.176835 0.047 Uiso 1 1 calc R . . . .
C77 C 0.2780(2) 0.77985(16) 0.13598(17) 0.0402(7) Uani 1 1 d . . . . .
H77 H 0.262112 0.820608 0.093921 0.048 Uiso 1 1 calc R . . . .
C78 C 0.2133(2) 0.72143(16) 0.14447(16) 0.0340(7) Uani 1 1 d . . . . .
C79 C 0.2339(2) 0.66736(16) 0.21507(16) 0.0358(7) Uani 1 1 d . . . . .
H79 H 0.188388 0.631452 0.226474 0.043 Uiso 1 1 calc R . . . .
C80 C 0.3152(2) 0.66649(16) 0.26474(16) 0.0364(7) Uani 1 1 d . . . . .
H80 H 0.324562 0.630216 0.310134 0.044 Uiso 1 1 calc R . . . .
C81 C 0.1378(2) 0.72050(16) 0.08945(16) 0.0339(7) Uani 1 1 d . . . . .
C82 C 0.1136(2) 0.78398(16) 0.02165(16) 0.0348(7) Uani 1 1 d . . . . .
C83 C 0.0238(2) 0.85366(17) 0.02212(17) 0.0392(7) Uani 1 1 d . . . . .
C84 C -0.0018(3) 0.90724(19) -0.0442(2) 0.0513(9) Uani 1 1 d . . . . .
H84 H -0.063242 0.953957 -0.044180 0.062 Uiso 1 1 calc R . . . .
C85 C 0.0592(3) 0.8947(2) -0.11016(19) 0.0556(9) Uani 1 1 d . . . . .
C86 C 0.1506(3) 0.8280(2) -0.10695(19) 0.0563(9) Uani 1 1 d . . . . .
H86 H 0.195768 0.819652 -0.150864 0.068 Uiso 1 1 calc R . . . .
C87 C 0.1798(3) 0.77258(18) -0.04294(18) 0.0434(8) Uani 1 1 d . . . . .
C88 C -0.0457(3) 0.8720(2) 0.0919(2) 0.0631(10) Uani 1 1 d . . . . .
H88A H -0.119278 0.861073 0.086748 0.095 Uiso 1 1 calc GR . . . .
H88B H -0.057687 0.928290 0.097815 0.095 Uiso 1 1 calc GR . . . .
H88C H -0.005325 0.838451 0.136424 0.095 Uiso 1 1 calc GR . . . .
C89 C 0.0230(4) 0.9515(3) -0.1822(2) 0.0959(16) Uani 1 1 d . . . . .
H89A H -0.016415 0.927515 -0.215609 0.144 Uiso 1 1 calc GR . . . .
H89B H 0.090215 0.962105 -0.207766 0.144 Uiso 1 1 calc GR . . . .
H89C H -0.028075 1.001635 -0.169724 0.144 Uiso 1 1 calc GR . . . .
C90 C 0.2839(3) 0.7009(2) -0.0425(2) 0.0658(10) Uani 1 1 d . . . . .
H90A H 0.335760 0.701015 -0.001652 0.099 Uiso 1 1 calc GR . . . .
H90B H 0.322665 0.704044 -0.091177 0.099 Uiso 1 1 calc GR . . . .
H90C H 0.259943 0.651611 -0.034357 0.099 Uiso 1 1 calc GR . . . .


_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 1.433(3) . ?
N1 C8 1.394(3) . ?
N1 C19 1.396(3) . ?
N2 C49 1.397(3) . ?
N2 C50 1.397(3) . ?
N2 C58 1.436(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.378(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C4 C5 1.383(4) . ?
C4 C7 1.501(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.392(4) . ?
C8 C13 1.422(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(3) . ?
C11 C12 1.405(4) . ?
C11 C20 1.489(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 C14 1.458(4) . ?
C14 C15 1.396(3) . ?
C14 C19 1.409(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(4) . ?
C16 C17 1.404(4) . ?
C16 C81 1.491(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C20 C21 1.500(4) . ?
C20 C30 1.378(4) . ?
C21 C22 1.406(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.412(4) . ?
C22 C27 1.513(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(5) . ?
C24 C25 1.384(5) . ?
C24 C28 1.534(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.412(4) . ?
C26 C29 1.516(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.450(4) . ?
C30 C35 1.452(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.349(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.452(4) . ?
C33 C34 1.445(4) . ?
C33 C36 1.386(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.356(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.510(4) . ?
C36 C46 1.470(4) . ?
C37 C38 1.408(4) . ?
C37 C42 1.379(4) . ?
C38 C39 1.387(4) . ?
C38 C43 1.517(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(5) . ?
C40 C41 1.368(5) . ?
C40 C44 1.522(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(4) . ?
C42 C45 1.528(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.421(4) . ?
C46 C57 1.399(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.362(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(4) . ?
C49 C56 1.406(4) . ?
C50 C51 1.384(4) . ?
C50 C55 1.403(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.421(4) . ?
C53 C54 1.392(4) . ?
C53 C65 1.473(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.406(4) . ?
C55 C56 1.450(4) . ?
C56 C57 1.402(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.371(4) . ?
C58 C63 1.393(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(4) . ?
C61 C62 1.379(4) . ?
C61 C64 1.509(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(4) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.492(4) . ?
C65 C75 1.379(4) . ?
C66 C67 1.403(4) . ?
C66 C71 1.406(4) . ?
C67 C68 1.391(4) . ?
C67 C72 1.515(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.376(4) . ?
C69 C70 1.387(4) . ?
C69 C73 1.511(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.388(4) . ?
C71 C74 1.503(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.446(4) . ?
C75 C80 1.458(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.348(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.450(4) . ?
C78 C79 1.456(4) . ?
C78 C81 1.371(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.346(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.508(4) . ?
C82 C83 1.406(4) . ?
C82 C87 1.394(4) . ?
C83 C84 1.396(4) . ?
C83 C88 1.507(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.384(5) . ?
C85 C86 1.378(5) . ?
C85 C89 1.513(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.384(4) . ?
C87 C90 1.527(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?

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
C8 N1 C1 125.2(2) . . ?
C8 N1 C19 108.2(2) . . ?
C19 N1 C1 123.9(2) . . ?
C49 N2 C50 108.1(2) . . ?
C49 N2 C58 124.3(2) . . ?
C50 N2 C58 120.6(2) . . ?
C2 C1 N1 119.9(2) . . ?
C6 C1 N1 120.5(3) . . ?
C6 C1 C2 119.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C7 120.5(3) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C7 121.9(3) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C13 109.2(2) . . ?
C9 C8 N1 129.7(2) . . ?
C9 C8 C13 120.9(2) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C20 119.7(2) . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C20 121.8(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C14 106.3(2) . . ?
C12 C13 C8 119.3(2) . . ?
C12 C13 C14 134.4(2) . . ?
C15 C14 C13 134.0(2) . . ?
C15 C14 C19 119.3(2) . . ?
C19 C14 C13 106.7(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 118.9(2) . . ?
C15 C16 C81 121.8(2) . . ?
C17 C16 C81 119.2(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
N1 C19 C14 109.5(2) . . ?
C18 C19 N1 129.6(2) . . ?
C18 C19 C14 120.9(2) . . ?
C11 C20 C21 115.1(2) . . ?
C30 C20 C11 123.1(2) . . ?
C30 C20 C21 121.8(2) . . ?
C22 C21 C20 119.2(3) . . ?
C26 C21 C20 121.3(3) . . ?
C26 C21 C22 119.3(3) . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 C27 120.9(3) . . ?
C23 C22 C27 119.9(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 C28 120.3(4) . . ?
C25 C24 C28 120.3(4) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.7(3) . . ?
C21 C26 C29 119.7(3) . . ?
C25 C26 C29 120.5(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C30 C31 123.8(2) . . ?
C20 C30 C35 121.4(2) . . ?
C31 C30 C35 114.6(2) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.8(2) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.7(2) . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 114.5(2) . . ?
C36 C33 C32 124.1(2) . . ?
C36 C33 C34 121.3(2) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 122.9(2) . . ?
C35 C34 H34 118.5 . . ?
C30 C35 H35 118.8 . . ?
C34 C35 C30 122.3(2) . . ?
C34 C35 H35 118.8 . . ?
C33 C36 C37 120.7(2) . . ?
C33 C36 C46 124.7(2) . . ?
C46 C36 C37 114.6(2) . . ?
C38 C37 C36 119.1(3) . . ?
C42 C37 C36 121.5(3) . . ?
C42 C37 C38 119.3(3) . . ?
C37 C38 C43 121.4(3) . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 C43 119.3(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(3) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C44 120.6(4) . . ?
C41 C40 C39 117.9(3) . . ?
C41 C40 C44 121.4(4) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(3) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C41 119.4(3) . . ?
C37 C42 C45 121.4(3) . . ?
C41 C42 C45 119.2(3) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C36 119.7(2) . . ?
C57 C46 C36 122.4(2) . . ?
C57 C46 C47 117.4(2) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 C46 122.9(3) . . ?
C48 C47 H47 118.6 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.6(3) . . ?
C49 C48 H48 120.7 . . ?
N2 C49 C56 108.8(2) . . ?
C48 C49 N2 129.9(3) . . ?
C48 C49 C56 121.3(3) . . ?
N2 C50 C55 109.4(2) . . ?
C51 C50 N2 128.9(2) . . ?
C51 C50 C55 121.6(3) . . ?
C50 C51 H51 121.1 . . ?
C52 C51 C50 117.8(3) . . ?
C52 C51 H51 121.1 . . ?
C51 C52 H52 118.6 . . ?
C51 C52 C53 122.9(3) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 C65 118.3(2) . . ?
C54 C53 C52 117.9(2) . . ?
C54 C53 C65 123.4(2) . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(2) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 119.5(2) . . ?
C50 C55 C56 106.4(2) . . ?
C54 C55 C56 133.8(2) . . ?
C49 C56 C55 107.2(2) . . ?
C57 C56 C49 118.9(3) . . ?
C57 C56 C55 133.7(3) . . ?
C46 C57 C56 120.9(2) . . ?
C46 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 N2 120.6(3) . . ?
C59 C58 C63 119.8(3) . . ?
C63 C58 N2 119.5(3) . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.9(3) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(3) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C64 121.1(3) . . ?
C62 C61 C60 118.2(3) . . ?
C62 C61 C64 120.6(3) . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(3) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 H63 120.1 . . ?
C62 C63 C58 119.8(3) . . ?
C62 C63 H63 120.1 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C53 C65 C66 115.1(2) . . ?
C75 C65 C53 125.6(2) . . ?
C75 C65 C66 119.2(2) . . ?
C67 C66 C65 118.7(2) . . ?
C67 C66 C71 119.4(3) . . ?
C71 C66 C65 121.9(3) . . ?
C66 C67 C72 120.3(3) . . ?
C68 C67 C66 119.1(3) . . ?
C68 C67 C72 120.6(3) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 C67 122.2(3) . . ?
C69 C68 H68 118.9 . . ?
C68 C69 C70 118.2(3) . . ?
C68 C69 C73 121.3(3) . . ?
C70 C69 C73 120.4(3) . . ?
C69 C70 H70 119.1 . . ?
C69 C70 C71 121.8(3) . . ?
C71 C70 H70 119.1 . . ?
C66 C71 C74 119.7(3) . . ?
C70 C71 C66 119.2(3) . . ?
C70 C71 C74 121.1(3) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C65 C75 C76 120.9(2) . . ?
C65 C75 C80 124.4(3) . . ?
C76 C75 C80 114.6(2) . . ?
C75 C76 H76 118.7 . . ?
C77 C76 C75 122.7(3) . . ?
C77 C76 H76 118.7 . . ?
C76 C77 H77 118.8 . . ?
C76 C77 C78 122.4(3) . . ?
C78 C77 H77 118.8 . . ?
C77 C78 C79 114.8(2) . . ?
C81 C78 C77 120.7(3) . . ?
C81 C78 C79 124.5(2) . . ?
C78 C79 H79 118.9 . . ?
C80 C79 C78 122.3(3) . . ?
C80 C79 H79 118.9 . . ?
C75 C80 H80 118.8 . . ?
C79 C80 C75 122.5(3) . . ?
C79 C80 H80 118.8 . . ?
C16 C81 C82 115.4(2) . . ?
C78 C81 C16 123.9(2) . . ?
C78 C81 C82 120.7(2) . . ?
C83 C82 C81 120.9(3) . . ?
C87 C82 C81 119.5(3) . . ?
C87 C82 C83 119.6(3) . . ?
C82 C83 C88 122.0(3) . . ?
C84 C83 C82 118.8(3) . . ?
C84 C83 C88 119.2(3) . . ?
C83 C84 H84 118.9 . . ?
C85 C84 C83 122.3(3) . . ?
C85 C84 H84 118.9 . . ?
C84 C85 C89 120.3(4) . . ?
C86 C85 C84 117.0(3) . . ?
C86 C85 C89 122.7(4) . . ?
C85 C86 H86 118.4 . . ?
C85 C86 C87 123.3(3) . . ?
C87 C86 H86 118.4 . . ?
C82 C87 C90 120.5(3) . . ?
C86 C87 C82 118.8(3) . . ?
C86 C87 C90 120.7(3) . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 178.1(3) . . . . ?
N1 C1 C6 C5 -175.8(2) . . . . ?
N1 C8 C9 C10 175.8(3) . . . . ?
N1 C8 C13 C12 -178.0(2) . . . . ?
N1 C8 C13 C14 0.9(3) . . . . ?
N2 C49 C56 C55 1.3(3) . . . . ?
N2 C49 C56 C57 177.6(2) . . . . ?
N2 C50 C51 C52 177.3(3) . . . . ?
N2 C50 C55 C54 -176.9(3) . . . . ?
N2 C50 C55 C56 -2.4(3) . . . . ?
N2 C58 C59 C60 -173.7(3) . . . . ?
N2 C58 C63 C62 174.1(3) . . . . ?
C1 N1 C8 C9 22.2(4) . . . . ?
C1 N1 C8 C13 -162.3(2) . . . . ?
C1 N1 C19 C14 161.8(2) . . . . ?
C1 N1 C19 C18 -18.7(4) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C2 C3 C4 C7 -178.5(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C1 -2.4(4) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C7 C4 C5 C6 -179.1(3) . . . . ?
C8 N1 C1 C2 41.0(4) . . . . ?
C8 N1 C1 C6 -141.4(3) . . . . ?
C8 N1 C19 C14 -0.4(3) . . . . ?
C8 N1 C19 C18 179.1(3) . . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C8 C13 C14 C15 176.9(3) . . . . ?
C8 C13 C14 C19 -1.1(3) . . . . ?
C9 C8 C13 C12 -2.0(4) . . . . ?
C9 C8 C13 C14 176.9(2) . . . . ?
C9 C10 C11 C12 -2.7(4) . . . . ?
C9 C10 C11 C20 -179.5(3) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C10 C11 C20 C21 39.1(4) . . . . ?
C10 C11 C20 C30 -139.2(3) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
C11 C12 C13 C14 -177.6(3) . . . . ?
C11 C20 C21 C22 -100.0(3) . . . . ?
C11 C20 C21 C26 76.6(3) . . . . ?
C11 C20 C30 C31 13.4(4) . . . . ?
C11 C20 C30 C35 -170.6(3) . . . . ?
C12 C11 C20 C21 -137.5(3) . . . . ?
C12 C11 C20 C30 44.1(4) . . . . ?
C12 C13 C14 C15 -4.5(5) . . . . ?
C12 C13 C14 C19 177.6(3) . . . . ?
C13 C8 C9 C10 0.7(4) . . . . ?
C13 C14 C15 C16 -179.5(3) . . . . ?
C13 C14 C19 N1 0.9(3) . . . . ?
C13 C14 C19 C18 -178.6(2) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C14 C15 C16 C81 -179.1(2) . . . . ?
C15 C14 C19 N1 -177.4(2) . . . . ?
C15 C14 C19 C18 3.1(4) . . . . ?
C15 C16 C17 C18 3.0(4) . . . . ?
C15 C16 C81 C78 -46.0(4) . . . . ?
C15 C16 C81 C82 131.8(3) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 C81 C82 C83 90.2(3) . . . . ?
C16 C81 C82 C87 -88.5(3) . . . . ?
C17 C16 C81 C78 136.2(3) . . . . ?
C17 C16 C81 C82 -46.1(4) . . . . ?
C17 C18 C19 N1 179.2(3) . . . . ?
C17 C18 C19 C14 -1.4(4) . . . . ?
C19 N1 C1 C2 -118.1(3) . . . . ?
C19 N1 C1 C6 59.4(4) . . . . ?
C19 N1 C8 C9 -175.9(3) . . . . ?
C19 N1 C8 C13 -0.4(3) . . . . ?
C19 C14 C15 C16 -1.8(4) . . . . ?
C20 C11 C12 C13 178.0(2) . . . . ?
C20 C21 C22 C23 175.5(2) . . . . ?
C20 C21 C22 C27 -4.6(4) . . . . ?
C20 C21 C26 C25 -173.6(2) . . . . ?
C20 C21 C26 C29 9.0(4) . . . . ?
C20 C30 C31 C32 178.4(3) . . . . ?
C20 C30 C35 C34 -179.2(3) . . . . ?
C21 C20 C30 C31 -164.8(3) . . . . ?
C21 C20 C30 C35 11.2(4) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C22 C21 C26 C25 3.0(4) . . . . ?
C22 C21 C26 C29 -174.4(3) . . . . ?
C22 C23 C24 C25 2.6(5) . . . . ?
C22 C23 C24 C28 -177.0(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C21 -2.1(4) . . . . ?
C24 C25 C26 C29 175.3(3) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
C26 C21 C22 C27 178.8(3) . . . . ?
C27 C22 C23 C24 178.4(3) . . . . ?
C28 C24 C25 C26 178.9(3) . . . . ?
C30 C20 C21 C22 78.3(4) . . . . ?
C30 C20 C21 C26 -105.0(3) . . . . ?
C30 C31 C32 C33 1.3(4) . . . . ?
C31 C30 C35 C34 -2.9(4) . . . . ?
C31 C32 C33 C34 -3.9(4) . . . . ?
C31 C32 C33 C36 179.2(3) . . . . ?
C32 C33 C34 C35 3.2(4) . . . . ?
C32 C33 C36 C37 168.7(3) . . . . ?
C32 C33 C36 C46 -13.6(4) . . . . ?
C33 C34 C35 C30 0.1(4) . . . . ?
C33 C36 C37 C38 112.2(3) . . . . ?
C33 C36 C37 C42 -71.5(4) . . . . ?
C33 C36 C46 C47 152.6(3) . . . . ?
C33 C36 C46 C57 -36.0(4) . . . . ?
C34 C33 C36 C37 -8.0(4) . . . . ?
C34 C33 C36 C46 169.7(3) . . . . ?
C35 C30 C31 C32 2.2(4) . . . . ?
C36 C33 C34 C35 -179.9(3) . . . . ?
C36 C37 C38 C39 176.5(3) . . . . ?
C36 C37 C38 C43 -4.6(4) . . . . ?
C36 C37 C42 C41 -177.4(3) . . . . ?
C36 C37 C42 C45 1.2(4) . . . . ?
C36 C46 C47 C48 171.3(3) . . . . ?
C36 C46 C57 C56 -170.7(3) . . . . ?
C37 C36 C46 C47 -29.6(4) . . . . ?
C37 C36 C46 C57 141.8(3) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C38 C37 C42 C41 -1.2(4) . . . . ?
C38 C37 C42 C45 177.5(3) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C38 C39 C40 C44 176.6(3) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C40 C41 C42 C37 1.3(5) . . . . ?
C40 C41 C42 C45 -177.4(3) . . . . ?
C42 C37 C38 C39 0.1(4) . . . . ?
C42 C37 C38 C43 179.0(3) . . . . ?
C43 C38 C39 C40 -178.1(3) . . . . ?
C44 C40 C41 C42 -177.7(3) . . . . ?
C46 C36 C37 C38 -65.7(3) . . . . ?
C46 C36 C37 C42 110.6(3) . . . . ?
C46 C47 C48 C49 -0.9(4) . . . . ?
C47 C46 C57 C56 0.9(4) . . . . ?
C47 C48 C49 N2 -177.0(3) . . . . ?
C47 C48 C49 C56 2.1(5) . . . . ?
C48 C49 C56 C55 -178.0(3) . . . . ?
C48 C49 C56 C57 -1.7(4) . . . . ?
C49 N2 C50 C51 -175.5(3) . . . . ?
C49 N2 C50 C55 3.2(3) . . . . ?
C49 N2 C58 C59 -135.2(3) . . . . ?
C49 N2 C58 C63 49.0(4) . . . . ?
C49 C56 C57 C46 0.2(4) . . . . ?
C50 N2 C49 C48 176.4(3) . . . . ?
C50 N2 C49 C56 -2.8(3) . . . . ?
C50 N2 C58 C59 77.6(4) . . . . ?
C50 N2 C58 C63 -98.2(4) . . . . ?
C50 C51 C52 C53 0.8(4) . . . . ?
C50 C55 C56 C49 0.6(3) . . . . ?
C50 C55 C56 C57 -174.8(3) . . . . ?
C51 C50 C55 C54 1.9(4) . . . . ?
C51 C50 C55 C56 176.5(3) . . . . ?
C51 C52 C53 C54 -0.9(4) . . . . ?
C51 C52 C53 C65 -173.5(3) . . . . ?
C52 C53 C54 C55 1.4(4) . . . . ?
C52 C53 C65 C66 34.4(4) . . . . ?
C52 C53 C65 C75 -148.4(3) . . . . ?
C53 C54 C55 C50 -2.0(4) . . . . ?
C53 C54 C55 C56 -174.7(3) . . . . ?
C53 C65 C66 C67 75.6(3) . . . . ?
C53 C65 C66 C71 -102.5(3) . . . . ?
C53 C65 C75 C76 -172.7(3) . . . . ?
C53 C65 C75 C80 9.5(5) . . . . ?
C54 C53 C65 C66 -137.8(3) . . . . ?
C54 C53 C65 C75 39.4(4) . . . . ?
C54 C55 C56 C49 174.1(3) . . . . ?
C54 C55 C56 C57 -1.4(6) . . . . ?
C55 C50 C51 C52 -1.3(4) . . . . ?
C55 C56 C57 C46 175.2(3) . . . . ?
C57 C46 C47 C48 -0.5(4) . . . . ?
C58 N2 C49 C48 25.9(5) . . . . ?
C58 N2 C49 C56 -153.4(3) . . . . ?
C58 N2 C50 C51 -23.7(5) . . . . ?
C58 N2 C50 C55 155.1(3) . . . . ?
C58 C59 C60 C61 0.3(5) . . . . ?
C59 C58 C63 C62 -1.7(5) . . . . ?
C59 C60 C61 C62 -3.0(5) . . . . ?
C59 C60 C61 C64 177.5(3) . . . . ?
C60 C61 C62 C63 3.3(6) . . . . ?
C61 C62 C63 C58 -1.0(6) . . . . ?
C63 C58 C59 C60 2.1(5) . . . . ?
C64 C61 C62 C63 -177.1(4) . . . . ?
C65 C53 C54 C55 173.6(3) . . . . ?
C65 C66 C67 C68 -179.4(3) . . . . ?
C65 C66 C67 C72 0.3(4) . . . . ?
C65 C66 C71 C70 178.4(3) . . . . ?
C65 C66 C71 C74 -1.3(4) . . . . ?
C65 C75 C76 C77 175.4(3) . . . . ?
C65 C75 C80 C79 -175.0(3) . . . . ?
C66 C65 C75 C76 4.5(4) . . . . ?
C66 C65 C75 C80 -173.4(3) . . . . ?
C66 C67 C68 C69 1.1(5) . . . . ?
C67 C66 C71 C70 0.4(4) . . . . ?
C67 C66 C71 C74 -179.3(3) . . . . ?
C67 C68 C69 C70 -0.1(5) . . . . ?
C67 C68 C69 C73 178.3(3) . . . . ?
C68 C69 C70 C71 -0.8(5) . . . . ?
C69 C70 C71 C66 0.7(5) . . . . ?
C69 C70 C71 C74 -179.6(3) . . . . ?
C71 C66 C67 C68 -1.2(4) . . . . ?
C71 C66 C67 C72 178.5(3) . . . . ?
C72 C67 C68 C69 -178.6(3) . . . . ?
C73 C69 C70 C71 -179.3(3) . . . . ?
C75 C65 C66 C67 -101.8(3) . . . . ?
C75 C65 C66 C71 80.1(4) . . . . ?
C75 C76 C77 C78 -0.5(5) . . . . ?
C76 C75 C80 C79 7.0(4) . . . . ?
C76 C77 C78 C79 7.1(4) . . . . ?
C76 C77 C78 C81 -174.2(3) . . . . ?
C77 C78 C79 C80 -6.6(4) . . . . ?
C77 C78 C81 C16 173.0(3) . . . . ?
C77 C78 C81 C82 -4.7(4) . . . . ?
C78 C79 C80 C75 -0.4(4) . . . . ?
C78 C81 C82 C83 -92.0(3) . . . . ?
C78 C81 C82 C87 89.4(3) . . . . ?
C79 C78 C81 C16 -8.4(4) . . . . ?
C79 C78 C81 C82 173.9(3) . . . . ?
C80 C75 C76 C77 -6.5(4) . . . . ?
C81 C16 C17 C18 -179.1(3) . . . . ?
C81 C78 C79 C80 174.7(3) . . . . ?
C81 C82 C83 C84 -174.2(2) . . . . ?
C81 C82 C83 C88 5.6(4) . . . . ?
C81 C82 C87 C86 174.4(2) . . . . ?
C81 C82 C87 C90 -6.5(4) . . . . ?
C82 C83 C84 C85 -0.9(4) . . . . ?
C83 C82 C87 C86 -4.2(4) . . . . ?
C83 C82 C87 C90 174.8(3) . . . . ?
C83 C84 C85 C86 -2.7(5) . . . . ?
C83 C84 C85 C89 175.7(3) . . . . ?
C84 C85 C86 C87 3.0(5) . . . . ?
C85 C86 C87 C82 0.4(5) . . . . ?
C85 C86 C87 C90 -178.6(3) . . . . ?
C87 C82 C83 C84 4.4(4) . . . . ?
C87 C82 C83 C88 -175.8(3) . . . . ?
C88 C83 C84 C85 179.3(3) . . . . ?
C89 C85 C86 C87 -175.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 601.2 136.0 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.250
_oxdiff_exptl_absorpt_empirical_full_min 0.809
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dry hexane into dichloromethane solutions.'
