# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2414152'
loop_
_audit_author_name
_audit_author_address
xuxinyue
;WenZhouUniversity
China
;
_audit_update_record             
;
2025-01-02 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H33 N'
_chemical_formula_sum            'C45 H33 N'
_chemical_formula_weight         587.72
_chemical_melting_point          ?
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                   10.6646(3)
_cell_length_b                   11.8273(4)
_cell_length_c                   14.1548(4)
_cell_angle_alpha                93.2030(10)
_cell_angle_beta                 95.6450(10)
_cell_angle_gamma                112.3870(10)
_cell_volume                     1634.35(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      66.28
_cell_measurement_theta_min      4.06
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1373 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.6478.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18124
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.520
_diffrn_reflns_theta_max         66.520
_diffrn_reflns_theta_min         4.063
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4188
_reflns_number_total             5680
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.060
_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)+(0.0956P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), N1(H1A)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5939(2) 1.33455(19) 0.59213(16) 0.0773(5) Uani 1 1 d . . . . .
H1 H 0.5495 1.3258 0.5306 0.093 Uiso 1 1 calc R U . . .
C2 C 0.6903(3) 1.4461(2) 0.6301(2) 0.0938(7) Uani 1 1 d . . . . .
H2 H 0.7129 1.5122 0.5934 0.113 Uiso 1 1 calc R U . . .
C3 C 0.7549(3) 1.4622(2) 0.7227(2) 0.1023(8) Uani 1 1 d . . . . .
H3 H 0.8180 1.5393 0.7485 0.123 Uiso 1 1 calc R U . . .
C4 C 0.7264(2) 1.3659(2) 0.77562(18) 0.0884(6) Uani 1 1 d . . . . .
H4 H 0.7706 1.3781 0.8376 0.106 Uiso 1 1 calc R U . . .
C5 C 0.63062(19) 1.24660(18) 0.73916(14) 0.0696(5) Uani 1 1 d . . . . .
C6 C 0.56156(18) 1.23267(16) 0.64582(13) 0.0630(5) Uani 1 1 d . . . . .
C7 C 0.46654(17) 1.11227(16) 0.61150(12) 0.0585(4) Uani 1 1 d . . . . .
C8 C 0.44559(17) 1.01012(16) 0.66164(11) 0.0569(4) Uani 1 1 d . . . . .
C9 C 0.51655(19) 1.02855(18) 0.75515(12) 0.0697(5) Uani 1 1 d . . . . .
H9 H 0.5031 0.9624 0.7911 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6040(2) 1.14307(19) 0.79164(14) 0.0767(5) Uani 1 1 d . . . . .
H10 H 0.6483 1.1542 0.8535 0.092 Uiso 1 1 calc R U . . .
C11 C 0.21369(19) 0.88369(18) 0.43266(13) 0.0703(5) Uani 1 1 d . . . . .
H11A H 0.2010 0.7987 0.4267 0.105 Uiso 1 1 calc R U . . .
H11B H 0.2510 0.9211 0.3778 0.105 Uiso 1 1 calc R U . . .
H11C H 0.1272 0.8899 0.4368 0.105 Uiso 1 1 calc R U . . .
C12 C 0.30955(17) 0.94782(16) 0.52039(12) 0.0582(4) Uani 1 1 d . . . . .
C13 C 0.34623(16) 0.90477(15) 0.60216(11) 0.0556(4) Uani 1 1 d . . . . .
C14 C 0.30608(16) 0.77570(16) 0.62170(11) 0.0551(4) Uani 1 1 d . . . . .
C15 C 0.17399(17) 0.68565(16) 0.59640(12) 0.0600(4) Uani 1 1 d . . . . .
H15 H 0.1066 0.7073 0.5656 0.072 Uiso 1 1 calc R U . . .
C16 C 0.14154(17) 0.56571(16) 0.61611(12) 0.0601(4) Uani 1 1 d . . . . .
H16 H 0.0530 0.5082 0.5975 0.072 Uiso 1 1 calc R U . . .
C17 C 0.23808(16) 0.52834(15) 0.66326(11) 0.0546(4) Uani 1 1 d . . . . .
C18 C 0.37042(16) 0.61721(16) 0.68682(12) 0.0598(4) Uani 1 1 d . . . . .
H18 H 0.4382 0.5951 0.7167 0.072 Uiso 1 1 calc R U . . .
C19 C 0.40284(17) 0.73660(16) 0.66689(12) 0.0610(4) Uani 1 1 d . . . . .
H19 H 0.4921 0.7933 0.6840 0.073 Uiso 1 1 calc R U . . .
C20 C 0.20242(16) 0.40308(15) 0.69412(11) 0.0555(4) Uani 1 1 d . . . . .
C21 C 0.07185(16) 0.33553(16) 0.71718(11) 0.0579(4) Uani 1 1 d . . . . .
H21 H 0.0050 0.3681 0.7105 0.070 Uiso 1 1 calc R U . . .
C22 C 0.04060(16) 0.22175(16) 0.74959(11) 0.0579(4) Uani 1 1 d . . . . .
H22 H -0.0481 0.1776 0.7620 0.069 Uiso 1 1 calc R U . . .
C23 C 0.13842(16) 0.17092(15) 0.76427(11) 0.0556(4) Uani 1 1 d . . . . .
C24 C 0.26847(17) 0.23778(17) 0.74128(13) 0.0652(5) Uani 1 1 d . . . . .
H24 H 0.3357 0.2058 0.7494 0.078 Uiso 1 1 calc R U . . .
C25 C 0.29915(17) 0.35038(17) 0.70679(13) 0.0655(5) Uani 1 1 d . . . . .
H25 H 0.3867 0.3926 0.6915 0.079 Uiso 1 1 calc R U . . .
C26 C 0.10251(16) 0.04734(16) 0.79929(12) 0.0567(4) Uani 1 1 d . . . . .
C27 C -0.01238(16) -0.05222(15) 0.73768(12) 0.0582(4) Uani 1 1 d . . . . .
C28 C -0.0073(2) -0.06849(18) 0.64006(13) 0.0700(5) Uani 1 1 d . . . . .
H28 H 0.0690 -0.0186 0.6140 0.084 Uiso 1 1 calc R U . . .
C29 C -0.1146(3) -0.1581(2) 0.58173(16) 0.0874(6) Uani 1 1 d . . . . .
H29 H -0.1101 -0.1687 0.5167 0.105 Uiso 1 1 calc R U . . .
C30 C -0.2288(3) -0.2320(2) 0.6200(2) 0.0970(8) Uani 1 1 d . . . . .
H30 H -0.3017 -0.2918 0.5807 0.116 Uiso 1 1 calc R U . . .
C31 C -0.2341(2) -0.2169(2) 0.7152(2) 0.0939(7) Uani 1 1 d . . . . .
H31 H -0.3107 -0.2673 0.7408 0.113 Uiso 1 1 calc R U . . .
C32 C -0.12780(18) -0.12809(18) 0.77438(16) 0.0736(5) Uani 1 1 d . . . . .
H32 H -0.1334 -0.1189 0.8393 0.088 Uiso 1 1 calc R U . . .
C33 C 0.16925(16) 0.02616(16) 0.87814(11) 0.0578(4) Uani 1 1 d . . . . .
C34 C 0.14401(15) -0.10142(16) 0.90172(11) 0.0555(4) Uani 1 1 d . . . . .
C35 C 0.15570(17) -0.18591(18) 0.83553(12) 0.0640(4) Uani 1 1 d . . . . .
H35 H 0.1795 -0.1624 0.7760 0.077 Uiso 1 1 calc R U . . .
C36 C 0.1329(2) -0.30409(19) 0.85561(14) 0.0734(5) Uani 1 1 d . . . . .
H36 H 0.1422 -0.3593 0.8102 0.088 Uiso 1 1 calc R U . . .
C37 C 0.0966(2) -0.3404(2) 0.94280(15) 0.0784(5) Uani 1 1 d . . . . .
H37 H 0.0797 -0.4206 0.9562 0.094 Uiso 1 1 calc R U . . .
C38 C 0.0854(2) -0.2583(2) 1.00977(15) 0.0805(6) Uani 1 1 d . . . . .
H38 H 0.0611 -0.2827 1.0689 0.097 Uiso 1 1 calc R U . . .
C39 C 0.1101(2) -0.13902(19) 0.99017(13) 0.0712(5) Uani 1 1 d . . . . .
H39 H 0.1038 -0.0834 1.0367 0.085 Uiso 1 1 calc R U . . .
C40 C 0.27599(17) 0.12712(17) 0.94435(12) 0.0631(4) Uani 1 1 d . . . . .
C41 C 0.2603(2) 0.2342(2) 0.97331(14) 0.0821(6) Uani 1 1 d . . . . .
H41 H 0.1790 0.2431 0.9540 0.099 Uiso 1 1 calc R U . . .
C42 C 0.3657(3) 0.3288(2) 1.03122(17) 0.1046(8) Uani 1 1 d . . . . .
H42 H 0.3544 0.4005 1.0502 0.125 Uiso 1 1 calc R U . . .
C43 C 0.4867(3) 0.3162(3) 1.06040(18) 0.1129(10) Uani 1 1 d . . . . .
H43 H 0.5582 0.3806 1.0970 0.135 Uiso 1 1 calc R U . . .
C44 C 0.5013(3) 0.2094(3) 1.03552(18) 0.1078(9) Uani 1 1 d . . . . .
H44 H 0.5817 0.1999 1.0569 0.129 Uiso 1 1 calc R U . . .
C45 C 0.3966(2) 0.1148(2) 0.97836(15) 0.0836(6) Uani 1 1 d . . . . .
H45 H 0.4072 0.0419 0.9625 0.100 Uiso 1 1 calc R U . . .
N1 N 0.38200(15) 1.07238(14) 0.52637(10) 0.0633(4) Uani 1 1 d . . . . .
H1A H 0.3755 1.1188 0.4831 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.366(3) . ?
C1 C6 1.409(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.420(3) . ?
C5 C6 1.417(3) . ?
C5 C10 1.418(3) . ?
C6 C7 1.420(2) . ?
C7 C8 1.391(2) . ?
C7 N1 1.373(2) . ?
C8 C9 1.420(2) . ?
C8 C13 1.444(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.355(3) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.489(2) . ?
C12 C13 1.371(2) . ?
C12 N1 1.371(2) . ?
C13 C14 1.471(2) . ?
C14 C15 1.401(2) . ?
C14 C19 1.398(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(2) . ?
C17 C18 1.395(2) . ?
C17 C20 1.485(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(2) . ?
C20 C25 1.397(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(2) . ?
C23 C24 1.392(2) . ?
C23 C26 1.490(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.491(2) . ?
C26 C33 1.351(2) . ?
C27 C28 1.394(3) . ?
C27 C32 1.388(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.492(2) . ?
C33 C40 1.493(2) . ?
C34 C35 1.380(2) . ?
C34 C39 1.387(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.366(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(3) . ?
C40 C45 1.392(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.395(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.362(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(3) . ?
C45 H45 0.9300 . ?
N1 H1A 0.8600 . ?

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 H1 119.9 . . ?
C2 C1 C6 120.3(2) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 C10 119.82(17) . . ?
C10 C5 C4 122.7(2) . . ?
C1 C6 C5 119.49(18) . . ?
C1 C6 C7 124.42(18) . . ?
C5 C6 C7 116.04(17) . . ?
C8 C7 C6 123.78(16) . . ?
N1 C7 C6 129.01(16) . . ?
N1 C7 C8 107.20(15) . . ?
C7 C8 C9 118.10(16) . . ?
C7 C8 C13 107.35(14) . . ?
C9 C8 C13 134.50(16) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.61(18) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 H10 118.7 . . ?
C9 C10 C5 122.51(18) . . ?
C9 C10 H10 118.7 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C13 C12 C11 131.70(17) . . ?
N1 C12 C11 119.55(15) . . ?
N1 C12 C13 108.72(15) . . ?
C8 C13 C14 125.87(14) . . ?
C12 C13 C8 106.57(15) . . ?
C12 C13 C14 127.19(15) . . ?
C15 C14 C13 123.81(15) . . ?
C19 C14 C13 119.94(15) . . ?
C19 C14 C15 116.24(16) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.60(15) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.67(16) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 116.86(16) . . ?
C16 C17 C20 122.67(15) . . ?
C18 C17 C20 120.31(15) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.43(15) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 118.9 . . ?
C18 C19 C14 122.16(16) . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C17 121.11(14) . . ?
C25 C20 C17 121.81(14) . . ?
C25 C20 C21 116.97(15) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.09(15) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.67(15) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C26 120.88(14) . . ?
C24 C23 C22 117.39(16) . . ?
C24 C23 C26 121.68(15) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.04(15) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.80(15) . . ?
C24 C25 H25 119.1 . . ?
C23 C26 C27 113.67(14) . . ?
C33 C26 C23 123.52(15) . . ?
C33 C26 C27 122.79(16) . . ?
C28 C27 C26 119.94(15) . . ?
C32 C27 C26 121.72(16) . . ?
C32 C27 C28 118.31(17) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C26 C33 C34 121.31(15) . . ?
C26 C33 C40 122.70(16) . . ?
C34 C33 C40 115.95(14) . . ?
C35 C34 C33 120.39(14) . . ?
C35 C34 C39 117.78(17) . . ?
C39 C34 C33 121.83(15) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.45(16) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.96(19) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.41(18) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.68(18) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C33 122.45(17) . . ?
C41 C40 C45 118.08(19) . . ?
C45 C40 C33 119.47(18) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(2) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 121.1(2) . . ?
C44 C45 H45 119.5 . . ?
C7 N1 H1A 124.9 . . ?
C12 N1 C7 110.14(14) . . ?
C12 N1 H1A 124.9 . . ?

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 C3 C4 2.3(4) . . . . ?
C1 C6 C7 C8 173.32(16) . . . . ?
C1 C6 C7 N1 -5.4(3) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C6 C7 -177.74(18) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C3 C4 C5 C10 176.8(2) . . . . ?
C4 C5 C6 C1 2.6(3) . . . . ?
C4 C5 C6 C7 180.00(16) . . . . ?
C4 C5 C10 C9 -177.4(2) . . . . ?
C5 C6 C7 C8 -3.9(2) . . . . ?
C5 C6 C7 N1 177.31(16) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C6 C5 C10 C9 1.7(3) . . . . ?
C6 C7 C8 C9 4.4(2) . . . . ?
C6 C7 C8 C13 -177.64(15) . . . . ?
C6 C7 N1 C12 178.03(16) . . . . ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C7 C8 C13 C12 -1.32(17) . . . . ?
C7 C8 C13 C14 172.08(14) . . . . ?
C8 C7 N1 C12 -0.87(18) . . . . ?
C8 C9 C10 C5 -1.4(3) . . . . ?
C8 C13 C14 C15 146.38(17) . . . . ?
C8 C13 C14 C19 -34.5(2) . . . . ?
C9 C8 C13 C12 176.21(19) . . . . ?
C9 C8 C13 C14 -10.4(3) . . . . ?
C10 C5 C6 C1 -176.56(16) . . . . ?
C10 C5 C6 C7 0.9(3) . . . . ?
C11 C12 C13 C8 178.93(17) . . . . ?
C11 C12 C13 C14 5.6(3) . . . . ?
C11 C12 N1 C7 -178.37(14) . . . . ?
C12 C13 C14 C15 -41.6(2) . . . . ?
C12 C13 C14 C19 137.53(17) . . . . ?
C13 C8 C9 C10 -178.88(18) . . . . ?
C13 C12 N1 C7 0.03(18) . . . . ?
C13 C14 C15 C16 179.83(14) . . . . ?
C13 C14 C19 C18 179.91(15) . . . . ?
C14 C15 C16 C17 0.8(2) . . . . ?
C15 C14 C19 C18 -0.9(2) . . . . ?
C15 C16 C17 C18 -2.0(2) . . . . ?
C15 C16 C17 C20 173.56(14) . . . . ?
C16 C17 C18 C19 1.8(2) . . . . ?
C16 C17 C20 C21 -28.8(2) . . . . ?
C16 C17 C20 C25 154.99(16) . . . . ?
C17 C18 C19 C14 -0.4(3) . . . . ?
C17 C20 C21 C22 -177.22(14) . . . . ?
C17 C20 C25 C24 175.70(15) . . . . ?
C18 C17 C20 C21 146.67(16) . . . . ?
C18 C17 C20 C25 -29.5(2) . . . . ?
C19 C14 C15 C16 0.7(2) . . . . ?
C20 C17 C18 C19 -173.90(14) . . . . ?
C20 C21 C22 C23 2.4(2) . . . . ?
C21 C20 C25 C24 -0.7(3) . . . . ?
C21 C22 C23 C24 -2.4(2) . . . . ?
C21 C22 C23 C26 -179.90(14) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C22 C23 C26 C27 56.8(2) . . . . ?
C22 C23 C26 C33 -124.61(18) . . . . ?
C23 C24 C25 C20 0.6(3) . . . . ?
C23 C26 C27 C28 52.6(2) . . . . ?
C23 C26 C27 C32 -125.44(17) . . . . ?
C23 C26 C33 C34 -170.34(14) . . . . ?
C23 C26 C33 C40 7.0(2) . . . . ?
C24 C23 C26 C27 -120.50(17) . . . . ?
C24 C23 C26 C33 58.1(2) . . . . ?
C25 C20 C21 C22 -0.8(2) . . . . ?
C26 C23 C24 C25 178.36(16) . . . . ?
C26 C27 C28 C29 -178.21(16) . . . . ?
C26 C27 C32 C31 178.06(17) . . . . ?
C26 C33 C34 C35 53.8(2) . . . . ?
C26 C33 C34 C39 -127.08(18) . . . . ?
C26 C33 C40 C41 43.5(2) . . . . ?
C26 C33 C40 C45 -136.10(19) . . . . ?
C27 C26 C33 C34 8.1(2) . . . . ?
C27 C26 C33 C40 -174.57(15) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 C27 -0.3(3) . . . . ?
C32 C27 C28 C29 -0.1(3) . . . . ?
C33 C26 C27 C28 -125.96(18) . . . . ?
C33 C26 C27 C32 56.0(2) . . . . ?
C33 C34 C35 C36 180.00(16) . . . . ?
C33 C34 C39 C38 179.14(17) . . . . ?
C33 C40 C41 C42 -176.61(18) . . . . ?
C33 C40 C45 C44 176.26(19) . . . . ?
C34 C33 C40 C41 -139.03(17) . . . . ?
C34 C33 C40 C45 41.4(2) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C35 C34 C39 C38 -1.7(3) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C37 C38 C39 C34 1.2(3) . . . . ?
C39 C34 C35 C36 0.8(2) . . . . ?
C40 C33 C34 C35 -123.77(16) . . . . ?
C40 C33 C34 C39 55.4(2) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C40 C45 C44 -3.4(3) . . . . ?
C41 C42 C43 C44 -2.5(4) . . . . ?
C42 C43 C44 C45 2.1(4) . . . . ?
C43 C44 C45 C40 0.8(4) . . . . ?
C45 C40 C41 C42 3.0(3) . . . . ?
N1 C7 C8 C9 -176.67(15) . . . . ?
N1 C7 C8 C13 1.33(17) . . . . ?
N1 C12 C13 C8 0.79(17) . . . . ?
N1 C12 C13 C14 -172.49(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2414154'
loop_
_audit_author_name
_audit_author_address
xuxinyue
;WenZhouUniversity
China
;
_audit_update_record             
;
2025-01-02 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT089_1                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.39 Note  
RESPONSE: This is caused by the disorder of the whole molecule.
;
# end Validation Reply Form

_audit_creation_date             2024-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H31 N'
_chemical_formula_sum            'C44 H31 N'
_chemical_formula_weight         573.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   5.370
_cell_length_b                   62.292
_cell_length_c                   9.513
_cell_angle_alpha                90
_cell_angle_beta                 104.33
_cell_angle_gamma                90
_cell_volume                     3083.1
_cell_formula_units_Z            4
_cell_measurement_reflns_used    137
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      5.01
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 77706 reflections, Rint = 0.2124
 (8745 with I > 3sig(I), Rint = 0.1191)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5338
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        66.731
_diffrn_reflns_theta_max         66.731
_diffrn_reflns_theta_min         2.837
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                3252
_reflns_number_total             5208
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      0.927
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C14-C004 = C10-C004 = C9-C10 = C13-C14 = C9-C009 = C13-C009 = C009-C11 = C009-
 C0 = C8-C0 = C12-C11 = C8-C004 = C12-C004
 1.39 with sigma of 0.01
 N1-C1D \\sim N0-C17 \\sim N0-C1B \\sim N1-C1G
 with sigma of 0.01
3. Others
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C8)=Sof(H8)=Sof(C0)=Sof(H0)=1-FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
 Sof(C16)=Sof(C6B)=Sof(H6B)=Sof(C6)=Sof(H6)=Sof(C17)=Sof(C18)=Sof(C15)=
 Sof(H15)=Sof(C19)=Sof(C1B)=Sof(C1)=Sof(H1)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=
 Sof(C5B)=Sof(H5B)=Sof(N0)=Sof(H0A)=1-FVAR(2)
 Sof(C6A)=Sof(H6A)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(C1E)=Sof(C5)=Sof(H5)=
 Sof(C1A)=Sof(C1F)=Sof(C1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(H1I)=Sof(C1J)=
 Sof(H1J)=Sof(C5A)=Sof(H5A)=Sof(N1)=Sof(H1A)=FVAR(2)
 Fixed Sof: C00Y(0.5) H00Y(0.5) C014(0.5) H014(0.5) C015(0.5) H015(0.5)
 C017(0.5) H017(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C7(0.5)
 H7(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6(H6), C15(H15), C00E(H00E), C00O(H00O), C00F(H00F), C001(H001),
 C00C(H00C), C9(H9), C00N(H00N), C006(H006), C00B(H00B), C00K(H00K), C00H(H00H),
  C10(H10), C00U(H00U), C008(H008), C00G(H00G), C00L(H00L), C00I(H00I), C8(H8),
 C1(H1), C20(H20), C21(H21), C5B(H5B), C00Y(H00Y), C0(H0), N0(H0A), C014(H014),
 C015(H015), C017(H017), C2(H2), C3(H3), C4(H4), C7(H7), C11(H11), C12(H12),
 C13(H13), C14(H14), C6A(H6A), C1C(H1C), C5(H5), C1H(H1H), C1I(H1I), C1J(H1J),
 C5A(H5A), N1(H1A)
4.b Fitted hexagon refined as free rotating group:
 C16(C6B,C6,C17,C18,C15), C00E(C003,C00O,C00F,C001,C00C), C00N(C00A,C006,C00B,
 C00K,C00H), C00U(C00J,C008,C00G,C00L,C00I), C19(C1B,C1,C20,C21,C5B), C6A(C1C,
 C1D,C1E,C5,C1A), C1F(C1G,C1H,C1I,C1J,C5A)
;
_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
C002 C -0.5030(12) -0.57416(10) -0.6058(7) 0.0881(15) Uani 1 1 d . . . . .
C004 C -0.4715(12) -0.60550(10) -0.4365(7) 0.0889(16) Uani 1 1 d D . . . .
C005 C -0.5641(14) -0.67167(12) -0.3216(7) 0.0937(17) Uani 1 1 d . . . . .
C007 C -0.4439(12) -0.58253(10) -0.4681(7) 0.0861(15) Uani 1 1 d . . . . .
C009 C -0.5297(12) -0.64876(10) -0.3610(7) 0.0913(17) Uani 1 1 d D . . . .
C16 C -0.6902(19) -0.73591(13) -0.2186(12) 0.077(4) Uani 0.510(10) 1 d G . P A
2
C6B C -0.8982(19) -0.74036(11) -0.1607(12) 0.096(4) Uani 0.510(10) 1 d G . P A
2
H6B H -0.9866 -0.7292 -0.1296 0.115 Uiso 0.510(10) 1 calc R U P A 2
C6 C -0.9740(18) -0.76149(12) -0.1492(12) 0.099(4) Uani 0.510(10) 1 d G . P A 2
H6 H -1.1132 -0.7645 -0.1105 0.119 Uiso 0.510(10) 1 calc R U P A 2
C17 C -0.8420(19) -0.77816(10) -0.1957(11) 0.085(3) Uani 0.510(10) 1 d DG . P A
2
C18 C -0.6340(19) -0.77371(15) -0.2536(13) 0.085(5) Uani 0.510(10) 1 d G . P A
2
C15 C -0.5582(19) -0.75258(18) -0.2650(13) 0.086(4) Uani 0.510(10) 1 d G . P A
2
H15 H -0.4190 -0.7496 -0.3038 0.103 Uiso 0.510(10) 1 calc R U P A 2
C00E C -0.7913(7) -0.58396(7) -0.8433(4) 0.0986(18) Uani 1 1 d G . . . .
H00E H -0.9047 -0.5735 -0.8273 0.118 Uiso 1 1 calc R U . . .
C003 C -0.5639(8) -0.58783(7) -0.7392(4) 0.0826(14) Uani 1 1 d G . . . .
C00O C -0.3944(8) -0.60347(8) -0.7632(5) 0.109(2) Uani 1 1 d G . . . .
H00O H -0.2422 -0.6061 -0.6935 0.131 Uiso 1 1 calc R U . . .
C00F C -0.4523(10) -0.61523(8) -0.8914(6) 0.118(2) Uani 1 1 d G . . . .
H00F H -0.3389 -0.6257 -0.9074 0.142 Uiso 1 1 calc R U . . .
C001 C -0.6798(11) -0.61136(8) -0.9955(4) 0.104(2) Uani 1 1 d G . . . .
H001 H -0.7185 -0.6192 -1.0812 0.124 Uiso 1 1 calc R U . . .
C00C C -0.8493(8) -0.59573(8) -0.9715(4) 0.109(2) Uani 1 1 d G . . . .
H00C H -1.0014 -0.5931 -1.0412 0.130 Uiso 1 1 calc R U . . .
C9 C -0.318(3) -0.63806(19) -0.286(2) 0.110(6) Uani 0.62(3) 1 d D . P B 2
H9 H -0.1902 -0.6445 -0.2139 0.131 Uiso 0.62(3) 1 calc R U P B 2
C00N C -0.1464(9) -0.55463(9) -0.3268(5) 0.117(2) Uani 1 1 d G . . . .
H00N H -0.0659 -0.5537 -0.4026 0.140 Uiso 1 1 calc R U . . .
C00A C -0.3531(8) -0.56848(7) -0.3371(4) 0.0897(16) Uani 1 1 d G . . . .
C006 C -0.4736(9) -0.56985(7) -0.2239(5) 0.0987(18) Uani 1 1 d G . . . .
H006 H -0.6119 -0.5791 -0.2308 0.118 Uiso 1 1 calc R U . . .
C00B C -0.3873(11) -0.55737(8) -0.1002(5) 0.111(2) Uani 1 1 d G . . . .
H00B H -0.4678 -0.5583 -0.0244 0.133 Uiso 1 1 calc R U . . .
C00K C -0.1806(11) -0.54352(7) -0.0899(5) 0.112(2) Uani 1 1 d G . . . .
H00K H -0.1228 -0.5352 -0.0072 0.134 Uiso 1 1 calc R U . . .
C00H C -0.0601(9) -0.54215(8) -0.2032(6) 0.123(3) Uani 1 1 d G . . . .
H00H H 0.0782 -0.5329 -0.1963 0.148 Uiso 1 1 calc R U . . .
C00S C -0.6415(14) -0.71491(11) -0.2511(7) 0.0924(17) Uani 1 1 d . . . . .
C10 C -0.308(4) -0.61689(19) -0.3249(18) 0.091(4) Uani 0.62(3) 1 d D . P B 2
H10 H -0.1730 -0.6090 -0.2685 0.109 Uiso 0.62(3) 1 calc R U P B 2
C00U C -0.6728(9) -0.53721(7) -0.5727(5) 0.109(2) Uani 1 1 d G . . . .
H00U H -0.7655 -0.5431 -0.5114 0.131 Uiso 1 1 calc R U . . .
C00J C -0.5178(9) -0.55030(5) -0.6336(5) 0.0837(14) Uani 1 1 d G . . . .
C008 C -0.3792(10) -0.54155(6) -0.7252(6) 0.102(2) Uani 1 1 d G . . . .
H008 H -0.2755 -0.5503 -0.7660 0.123 Uiso 1 1 calc R U . . .
C00G C -0.3957(13) -0.51971(7) -0.7560(7) 0.122(3) Uani 1 1 d G . . . .
H00G H -0.3030 -0.5139 -0.8174 0.146 Uiso 1 1 calc R U . . .
C00L C -0.5507(13) -0.50662(5) -0.6952(7) 0.123(3) Uani 1 1 d G . . . .
H00L H -0.5617 -0.4920 -0.7158 0.148 Uiso 1 1 calc R U . . .
C00I C -0.6892(11) -0.51537(7) -0.6035(7) 0.126(3) Uani 1 1 d G . . . .
H00I H -0.7930 -0.5066 -0.5628 0.151 Uiso 1 1 calc R U . . .
C8 C -0.681(3) -0.6188(3) -0.506(2) 0.108(7) Uani 0.62(3) 1 d D . P B 2
H8 H -0.8100 -0.6125 -0.5777 0.129 Uiso 0.62(3) 1 calc R U P B 2
C19 C -0.545(2) -0.79447(12) -0.2909(12) 0.085(5) Uani 0.510(10) 1 d G . P A 2
C1B C -0.7134(18) -0.80978(18) -0.2617(12) 0.098(5) Uani 0.510(10) 1 d DG . P A
2
C1 C -0.676(2) -0.83138(16) -0.2867(13) 0.106(5) Uani 0.510(10) 1 d G . P A 2
H1 H -0.7886 -0.8416 -0.2671 0.127 Uiso 0.510(10) 1 calc R U P A 2
C20 C -0.469(2) -0.83767(11) -0.3409(14) 0.101(7) Uani 0.510(10) 1 d G . P A 2
H20 H -0.4440 -0.8521 -0.3576 0.121 Uiso 0.510(10) 1 calc R U P A 2
C21 C -0.300(2) -0.82236(13) -0.3701(13) 0.105(4) Uani 0.510(10) 1 d G . P A 2
H21 H -0.1624 -0.8266 -0.4063 0.126 Uiso 0.510(10) 1 calc R U P A 2
C5B C -0.3382(18) -0.80076(12) -0.3451(12) 0.098(4) Uani 0.510(10) 1 d G . P A
2
H5B H -0.2253 -0.7905 -0.3646 0.118 Uiso 0.510(10) 1 calc R U P A 2
C00Y C -0.755(4) -0.6752(2) -0.2595(18) 0.108(4) Uani 0.5 1 d . . P A 2
H00Y H -0.8574 -0.6642 -0.2393 0.129 Uiso 0.5 1 calc R U P A 2
C0 C -0.710(3) -0.6404(3) -0.477(2) 0.105(5) Uani 0.62(3) 1 d D . P B 2
H0 H -0.8430 -0.6487 -0.5318 0.125 Uiso 0.62(3) 1 calc R U P B 2
N0 N -0.895(2) -0.79988(13) -0.2032(12) 0.094(3) Uani 0.510(10) 1 d D . P A 2
H0A H -1.0179 -0.8061 -0.1763 0.113 Uiso 0.510(10) 1 calc R U P A 2
C014 C -0.385(3) -0.6855(2) -0.3417(16) 0.098(4) Uani 0.5 1 d . . P A 2
H014 H -0.2442 -0.6814 -0.3758 0.117 Uiso 0.5 1 calc R U P A 2
C015 C -0.692(3) -0.68915(19) -0.4286(13) 0.090(3) Uani 0.5 1 d . . P A 1
H015 H -0.7499 -0.6853 -0.5256 0.108 Uiso 0.5 1 calc R U P A 1
C017 C -0.492(3) -0.68140(19) -0.1826(14) 0.094(4) Uani 0.5 1 d . . P A 1
H017 H -0.4091 -0.6726 -0.1061 0.112 Uiso 0.5 1 calc R U P A 1
C2 C -0.727(3) -0.70968(18) -0.3933(14) 0.092(3) Uani 0.5 1 d . . P A 1
H2 H -0.8063 -0.7197 -0.4626 0.110 Uiso 0.5 1 calc R U P A 1
C3 C -0.429(3) -0.7069(2) -0.3065(17) 0.101(4) Uani 0.5 1 d . . P A 2
H3 H -0.3099 -0.7171 -0.3201 0.122 Uiso 0.5 1 calc R U P A 2
C4 C -0.792(4) -0.6961(2) -0.227(2) 0.111(4) Uani 0.5 1 d . . P A 2
H4 H -0.9274 -0.6988 -0.1850 0.133 Uiso 0.5 1 calc R U P A 2
C7 C -0.530(3) -0.70234(19) -0.1486(14) 0.097(4) Uani 0.5 1 d . . P A 1
H7 H -0.4763 -0.7073 -0.0535 0.117 Uiso 0.5 1 calc R U P A 1
C11 C -0.726(3) -0.6333(3) -0.409(3) 0.078(5) Uani 0.38(3) 1 d D . P B 1
H11 H -0.8910 -0.6387 -0.4201 0.094 Uiso 0.38(3) 1 calc R U P B 1
C12 C -0.719(3) -0.6116(3) -0.443(3) 0.097(7) Uani 0.38(3) 1 d D . P B 1
H12 H -0.8611 -0.6026 -0.4667 0.117 Uiso 0.38(3) 1 calc R U P B 1
C13 C -0.298(3) -0.6377(3) -0.350(3) 0.102(9) Uani 0.38(3) 1 d D . P B 1
H13 H -0.1526 -0.6464 -0.3227 0.122 Uiso 0.38(3) 1 calc R U P B 1
C14 C -0.243(3) -0.6162(3) -0.373(3) 0.084(7) Uani 0.38(3) 1 d D . P B 1
H14 H -0.0806 -0.6101 -0.3498 0.101 Uiso 0.38(3) 1 calc R U P B 1
C6A C -0.704(2) -0.74484(10) -0.0739(9) 0.084(3) Uani 0.490(10) 1 d G . P A 1
H6A H -0.7230 -0.7337 -0.0122 0.101 Uiso 0.490(10) 1 calc R U P A 1
C1C C -0.701(2) -0.76602(12) -0.0275(8) 0.101(4) Uani 0.490(10) 1 d G . P A 1
H1C H -0.7190 -0.7691 0.0652 0.122 Uiso 0.490(10) 1 calc R U P A 1
C1D C -0.673(2) -0.78263(10) -0.1197(10) 0.086(3) Uani 0.490(10) 1 d DG . P A 1
C1E C -0.646(2) -0.77808(15) -0.2584(9) 0.087(6) Uani 0.490(10) 1 d G . P A 1
C5 C -0.649(3) -0.75690(18) -0.3048(8) 0.081(4) Uani 0.490(10) 1 d G . P A 1
H5 H -0.6311 -0.7539 -0.3975 0.098 Uiso 0.490(10) 1 calc R U P A 1
C1A C -0.677(3) -0.74028(12) -0.2126(10) 0.104(7) Uani 0.490(10) 1 d G . P A 1
C1F C -0.600(3) -0.79815(14) -0.3210(12) 0.098(6) Uani 0.490(10) 1 d G . P A 1
C1G C -0.591(3) -0.81343(19) -0.2135(11) 0.098(5) Uani 0.490(10) 1 d DG . P A 1
C1H C -0.530(4) -0.83462(17) -0.2366(14) 0.123(6) Uani 0.490(10) 1 d G . P A 1
H1H H -0.5249 -0.8448 -0.1647 0.147 Uiso 0.490(10) 1 calc R U P A 1
C1I C -0.478(4) -0.84052(14) -0.3672(17) 0.152(14) Uani 0.490(10) 1 d G . P A 1
H1I H -0.4371 -0.8547 -0.3827 0.183 Uiso 0.490(10) 1 calc R U P A 1
C1J C -0.486(3) -0.82523(18) -0.4747(14) 0.125(6) Uani 0.490(10) 1 d G . P A 1
H1J H -0.4510 -0.8292 -0.5621 0.151 Uiso 0.490(10) 1 calc R U P A 1
C5A C -0.547(3) -0.80405(16) -0.4516(11) 0.106(5) Uani 0.490(10) 1 d G . P A 1
H5A H -0.5526 -0.7938 -0.5236 0.127 Uiso 0.490(10) 1 calc R U P A 1
N1 N -0.648(3) -0.80426(14) -0.0943(13) 0.114(5) Uani 0.490(10) 1 d D . P A 1
H1A H -0.6651 -0.8109 -0.0178 0.137 Uiso 0.490(10) 1 calc R U P A 1


_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
C002 C007 1.372(9) . ?
C002 C003 1.496(7) . ?
C002 C00J 1.508(7) . ?
C004 C007 1.477(9) . ?
C004 C10 1.392(11) . ?
C004 C8 1.422(12) . ?
C004 C12 1.367(14) . ?
C004 C14 1.395(13) . ?
C005 C009 1.498(10) . ?
C005 C00Y 1.322(18) . ?
C005 C014 1.341(16) . ?
C005 C015 1.532(14) . ?
C005 C017 1.419(14) . ?
C007 C00A 1.502(7) . ?
C009 C9 1.360(12) . ?
C009 C0 1.376(11) . ?
C009 C11 1.417(12) . ?
C009 C13 1.403(14) . ?
C16 C6B 1.3900 . ?
C16 C15 1.3900 . ?
C16 C00S 1.384(10) . ?
C6B H6B 0.9300 . ?
C6B C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 N0 1.380(9) . ?
C18 C15 1.3900 . ?
C18 C19 1.454(10) . ?
C15 H15 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C003 1.3900 . ?
C00E C00C 1.3900 . ?
C003 C00O 1.3900 . ?
C00O H00O 0.9300 . ?
C00O C00F 1.3900 . ?
C00F H00F 0.9300 . ?
C00F C001 1.3900 . ?
C001 H001 0.9300 . ?
C001 C00C 1.3900 . ?
C00C H00C 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.375(12) . ?
C00N H00N 0.9300 . ?
C00N C00A 1.3900 . ?
C00N C00H 1.3900 . ?
C00A C006 1.3900 . ?
C006 H006 0.9300 . ?
C006 C00B 1.3900 . ?
C00B H00B 0.9300 . ?
C00B C00K 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C00H 1.3900 . ?
C00H H00H 0.9300 . ?
C00S C2 1.356(15) . ?
C00S C3 1.457(17) . ?
C00S C4 1.470(18) . ?
C00S C7 1.278(15) . ?
C00S C1A 1.645(10) . ?
C10 H10 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00J 1.3900 . ?
C00U C00I 1.3900 . ?
C00J C008 1.3900 . ?
C008 H008 0.9300 . ?
C008 C00G 1.3900 . ?
C00G H00G 0.9300 . ?
C00G C00L 1.3900 . ?
C00L H00L 0.9300 . ?
C00L C00I 1.3900 . ?
C00I H00I 0.9300 . ?
C8 H8 0.9300 . ?
C8 C0 1.389(12) . ?
C19 C1B 1.3900 . ?
C19 C5B 1.3900 . ?
C1B C1 1.3900 . ?
C1B N0 1.379(10) . ?
C1 H1 0.9300 . ?
C1 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C5B 1.3900 . ?
C5B H5B 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C4 1.36(2) . ?
C0 H0 0.9300 . ?
N0 H0A 0.8600 . ?
C014 H014 0.9300 . ?
C014 C3 1.409(19) . ?
C015 H015 0.9300 . ?
C015 C2 1.347(17) . ?
C017 H017 0.9300 . ?
C017 C7 1.372(18) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.393(13) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.399(14) . ?
C14 H14 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C1C 1.3900 . ?
C6A C1A 1.3900 . ?
C1C H1C 0.9300 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1D N1 1.369(10) . ?
C1E C5 1.3900 . ?
C1E C1F 1.433(11) . ?
C5 H5 0.9300 . ?
C5 C1A 1.3900 . ?
C1F C1G 1.3900 . ?
C1F C5A 1.3900 . ?
C1G C1H 1.3900 . ?
C1G N1 1.369(11) . ?
C1H H1H 0.9300 . ?
C1H C1I 1.3900 . ?
C1I H1I 0.9300 . ?
C1I C1J 1.3900 . ?
C1J H1J 0.9300 . ?
C1J C5A 1.3900 . ?
C5A H5A 0.9300 . ?
N1 H1A 0.8600 . ?

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
C007 C002 C003 123.0(5) . . ?
C007 C002 C00J 122.1(5) . . ?
C003 C002 C00J 114.9(5) . . ?
C10 C004 C007 124.9(8) . . ?
C10 C004 C8 109.4(9) . . ?
C8 C004 C007 125.4(7) . . ?
C12 C004 C007 113.8(9) . . ?
C12 C004 C14 128.8(13) . . ?
C14 C004 C007 115.5(9) . . ?
C009 C005 C015 125.0(7) . . ?
C00Y C005 C009 115.4(8) . . ?
C00Y C005 C014 128.2(10) . . ?
C014 C005 C009 116.2(8) . . ?
C017 C005 C009 128.1(7) . . ?
C017 C005 C015 106.8(8) . . ?
C002 C007 C004 123.4(6) . . ?
C002 C007 C00A 121.4(5) . . ?
C004 C007 C00A 115.1(5) . . ?
C9 C009 C005 118.3(8) . . ?
C9 C009 C0 124.6(11) . . ?
C0 C009 C005 117.0(8) . . ?
C11 C009 C005 126.9(9) . . ?
C11 C009 C13 105.4(13) . . ?
C13 C009 C005 127.6(10) . . ?
C6B C16 C15 120.0 . . ?
C00S C16 C6B 119.5(8) . . ?
C00S C16 C15 119.7(8) . . ?
C16 C6B H6B 120.0 . . ?
C6 C6B C16 120.0 . . ?
C6 C6B H6B 120.0 . . ?
C6B C6 H6 120.0 . . ?
C6B C6 C17 120.0 . . ?
C17 C6 H6 120.0 . . ?
C18 C17 C6 120.0 . . ?
N0 C17 C6 129.4(7) . . ?
N0 C17 C18 110.4(7) . . ?
C17 C18 C19 105.4(8) . . ?
C15 C18 C17 120.0 . . ?
C15 C18 C19 134.6(8) . . ?
C16 C15 H15 120.0 . . ?
C18 C15 C16 120.0 . . ?
C18 C15 H15 120.0 . . ?
C003 C00E H00E 120.0 . . ?
C003 C00E C00C 120.0 . . ?
C00C C00E H00E 120.0 . . ?
C00E C003 C002 118.4(3) . . ?
C00O C003 C002 121.6(4) . . ?
C00O C003 C00E 120.0 . . ?
C003 C00O H00O 120.0 . . ?
C00F C00O C003 120.0 . . ?
C00F C00O H00O 120.0 . . ?
C00O C00F H00F 120.0 . . ?
C00O C00F C001 120.0 . . ?
C001 C00F H00F 120.0 . . ?
C00F C001 H001 120.0 . . ?
C00F C001 C00C 120.0 . . ?
C00C C001 H001 120.0 . . ?
C00E C00C H00C 120.0 . . ?
C001 C00C C00E 120.0 . . ?
C001 C00C H00C 120.0 . . ?
C009 C9 H9 122.9 . . ?
C009 C9 C10 114.1(13) . . ?
C10 C9 H9 122.9 . . ?
C00A C00N H00N 120.0 . . ?
C00A C00N C00H 120.0 . . ?
C00H C00N H00N 120.0 . . ?
C00N C00A C007 120.7(3) . . ?
C006 C00A C007 119.3(3) . . ?
C006 C00A C00N 120.0 . . ?
C00A C006 H006 120.0 . . ?
C00A C006 C00B 120.0 . . ?
C00B C006 H006 120.0 . . ?
C006 C00B H00B 120.0 . . ?
C00K C00B C006 120.0 . . ?
C00K C00B H00B 120.0 . . ?
C00B C00K H00K 120.0 . . ?
C00B C00K C00H 120.0 . . ?
C00H C00K H00K 120.0 . . ?
C00N C00H H00H 120.0 . . ?
C00K C00H C00N 120.0 . . ?
C00K C00H H00H 120.0 . . ?
C16 C00S C3 127.7(9) . . ?
C16 C00S C4 125.1(10) . . ?
C2 C00S C1A 115.1(7) . . ?
C3 C00S C4 107.1(9) . . ?
C7 C00S C2 126.4(9) . . ?
C7 C00S C1A 118.5(8) . . ?
C004 C10 H10 115.2 . . ?
C9 C10 C004 129.6(13) . . ?
C9 C10 H10 115.2 . . ?
C00J C00U H00U 120.0 . . ?
C00J C00U C00I 120.0 . . ?
C00I C00U H00U 120.0 . . ?
C00U C00J C002 121.1(3) . . ?
C00U C00J C008 120.0 . . ?
C008 C00J C002 118.9(3) . . ?
C00J C008 H008 120.0 . . ?
C00J C008 C00G 120.0 . . ?
C00G C008 H008 120.0 . . ?
C008 C00G H00G 120.0 . . ?
C00L C00G C008 120.0 . . ?
C00L C00G H00G 120.0 . . ?
C00G C00L H00L 120.0 . . ?
C00I C00L C00G 120.0 . . ?
C00I C00L H00L 120.0 . . ?
C00U C00I H00I 120.0 . . ?
C00L C00I C00U 120.0 . . ?
C00L C00I H00I 120.0 . . ?
C004 C8 H8 117.0 . . ?
C0 C8 C004 125.9(9) . . ?
C0 C8 H8 117.0 . . ?
C1B C19 C18 106.9(8) . . ?
C1B C19 C5B 120.0 . . ?
C5B C19 C18 133.1(8) . . ?
C19 C1B C1 120.0 . . ?
N0 C1B C19 109.5(8) . . ?
N0 C1B C1 130.5(8) . . ?
C1B C1 H1 120.0 . . ?
C20 C1 C1B 120.0 . . ?
C20 C1 H1 120.0 . . ?
C1 C20 H20 120.0 . . ?
C1 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C5B C21 C20 120.0 . . ?
C5B C21 H21 120.0 . . ?
C19 C5B H5B 120.0 . . ?
C21 C5B C19 120.0 . . ?
C21 C5B H5B 120.0 . . ?
C005 C00Y H00Y 122.2 . . ?
C005 C00Y C4 115.7(13) . . ?
C4 C00Y H00Y 122.2 . . ?
C009 C0 C8 115.8(10) . . ?
C009 C0 H0 122.1 . . ?
C8 C0 H0 122.1 . . ?
C17 N0 H0A 126.2 . . ?
C1B N0 C17 107.7(9) . . ?
C1B N0 H0A 126.2 . . ?
C005 C014 H014 123.0 . . ?
C005 C014 C3 114.0(13) . . ?
C3 C014 H014 123.0 . . ?
C005 C015 H015 117.4 . . ?
C2 C015 C005 125.3(10) . . ?
C2 C015 H015 117.4 . . ?
C005 C017 H017 116.4 . . ?
C7 C017 C005 127.1(11) . . ?
C7 C017 H017 116.4 . . ?
C00S C2 H2 121.9 . . ?
C015 C2 C00S 116.2(11) . . ?
C015 C2 H2 121.9 . . ?
C00S C3 H3 116.5 . . ?
C014 C3 C00S 127.0(13) . . ?
C014 C3 H3 116.5 . . ?
C00S C4 H4 116.3 . . ?
C00Y C4 C00S 127.5(14) . . ?
C00Y C4 H4 116.3 . . ?
C00S C7 C017 118.1(11) . . ?
C00S C7 H7 120.9 . . ?
C017 C7 H7 120.9 . . ?
C009 C11 H11 113.8 . . ?
C12 C11 C009 132.4(16) . . ?
C12 C11 H11 113.8 . . ?
C004 C12 C11 109.8(15) . . ?
C004 C12 H12 125.1 . . ?
C11 C12 H12 125.1 . . ?
C009 C13 H13 113.9 . . ?
C14 C13 C009 132.3(18) . . ?
C14 C13 H13 113.9 . . ?
C004 C14 C13 109.4(17) . . ?
C004 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
C1C C6A H6A 120.0 . . ?
C1C C6A C1A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C6A C1C H1C 120.0 . . ?
C1D C1C C6A 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D C1E 120.0 . . ?
N1 C1D C1C 130.0(8) . . ?
N1 C1D C1E 109.9(8) . . ?
C1D C1E C5 120.0 . . ?
C1D C1E C1F 106.6(8) . . ?
C5 C1E C1F 133.2(8) . . ?
C1E C5 H5 120.0 . . ?
C1A C5 C1E 120.0 . . ?
C1A C5 H5 120.0 . . ?
C6A C1A C00S 116.9(6) . . ?
C5 C1A C00S 122.5(6) . . ?
C5 C1A C6A 120.0 . . ?
C1G C1F C1E 105.6(8) . . ?
C1G C1F C5A 120.0 . . ?
C5A C1F C1E 134.2(8) . . ?
C1H C1G C1F 120.0 . . ?
N1 C1G C1F 110.5(9) . . ?
N1 C1G C1H 129.5(9) . . ?
C1G C1H H1H 120.0 . . ?
C1G C1H C1I 120.0 . . ?
C1I C1H H1H 120.0 . . ?
C1H C1I H1I 120.0 . . ?
C1J C1I C1H 120.0 . . ?
C1J C1I H1I 120.0 . . ?
C1I C1J H1J 120.0 . . ?
C1I C1J C5A 120.0 . . ?
C5A C1J H1J 120.0 . . ?
C1F C5A H5A 120.0 . . ?
C1J C5A C1F 120.0 . . ?
C1J C5A H5A 120.0 . . ?
C1D N1 H1A 126.4 . . ?
C1G N1 C1D 107.2(10) . . ?
C1G N1 H1A 126.4 . . ?

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
C002 C007 C00A C00N -52.9(7) . . . . ?
C002 C007 C00A C006 128.8(6) . . . . ?
C002 C003 C00O C00F -177.2(5) . . . . ?
C002 C00J C008 C00G 178.1(5) . . . . ?
C004 C007 C00A C00N 128.9(5) . . . . ?
C004 C007 C00A C006 -49.3(7) . . . . ?
C004 C8 C0 C009 6(3) . . . . ?
C005 C009 C9 C10 -177.2(12) . . . . ?
C005 C009 C0 C8 176.8(13) . . . . ?
C005 C009 C11 C12 177.0(18) . . . . ?
C005 C009 C13 C14 -174(2) . . . . ?
C005 C00Y C4 C00S 1(3) . . . . ?
C005 C014 C3 C00S -1(2) . . . . ?
C005 C015 C2 C00S 0(2) . . . . ?
C005 C017 C7 C00S 0(3) . . . . ?
C007 C002 C003 C00E 126.8(6) . . . . ?
C007 C002 C003 C00O -55.9(7) . . . . ?
C007 C002 C00J C00U -53.8(7) . . . . ?
C007 C002 C00J C008 128.1(6) . . . . ?
C007 C004 C10 C9 179.5(16) . . . . ?
C007 C004 C8 C0 -179.5(14) . . . . ?
C007 C004 C12 C11 -178.8(13) . . . . ?
C007 C004 C14 C13 -179.6(14) . . . . ?
C007 C00A C006 C00B 178.3(5) . . . . ?
C009 C005 C00Y C4 178.3(12) . . . . ?
C009 C005 C014 C3 -178.5(11) . . . . ?
C009 C005 C015 C2 -178.8(12) . . . . ?
C009 C005 C017 C7 178.5(14) . . . . ?
C009 C9 C10 C004 -6(3) . . . . ?
C009 C11 C12 C004 5(3) . . . . ?
C009 C13 C14 C004 -10(3) . . . . ?
C16 C6B C6 C17 0.0 . . . . ?
C16 C00S C3 C014 178.7(13) . . . . ?
C16 C00S C4 C00Y -178.7(16) . . . . ?
C6B C16 C15 C18 0.0 . . . . ?
C6B C16 C00S C3 177.3(10) . . . . ?
C6B C16 C00S C4 1.1(14) . . . . ?
C6B C6 C17 C18 0.0 . . . . ?
C6B C6 C17 N0 -175.2(11) . . . . ?
C6 C17 C18 C15 0.0 . . . . ?
C6 C17 C18 C19 -179.6(10) . . . . ?
C6 C17 N0 C1B 177.7(9) . . . . ?
C17 C18 C15 C16 0.0 . . . . ?
C17 C18 C19 C1B 3.7(9) . . . . ?
C17 C18 C19 C5B -176.1(8) . . . . ?
C18 C17 N0 C1B 2.2(11) . . . . ?
C18 C19 C1B C1 -179.8(10) . . . . ?
C18 C19 C1B N0 -2.5(10) . . . . ?
C18 C19 C5B C21 179.8(13) . . . . ?
C15 C16 C6B C6 0.0 . . . . ?
C15 C16 C00S C3 -12.9(14) . . . . ?
C15 C16 C00S C4 170.8(11) . . . . ?
C15 C18 C19 C1B -175.9(8) . . . . ?
C15 C18 C19 C5B 4.3(17) . . . . ?
C00E C003 C00O C00F 0.0 . . . . ?
C003 C002 C007 C004 -9.4(10) . . . . ?
C003 C002 C007 C00A 172.6(5) . . . . ?
C003 C002 C00J C00U 124.7(5) . . . . ?
C003 C002 C00J C008 -53.3(6) . . . . ?
C003 C00E C00C C001 0.0 . . . . ?
C003 C00O C00F C001 0.0 . . . . ?
C00O C00F C001 C00C 0.0 . . . . ?
C00F C001 C00C C00E 0.0 . . . . ?
C00C C00E C003 C002 177.3(5) . . . . ?
C00C C00E C003 C00O 0.0 . . . . ?
C9 C009 C0 C8 -7(2) . . . . ?
C00N C00A C006 C00B 0.0 . . . . ?
C00A C00N C00H C00K 0.0 . . . . ?
C00A C006 C00B C00K 0.0 . . . . ?
C006 C00B C00K C00H 0.0 . . . . ?
C00B C00K C00H C00N 0.0 . . . . ?
C00H C00N C00A C007 -178.2(5) . . . . ?
C00H C00N C00A C006 0.0 . . . . ?
C00S C16 C6B C6 169.7(9) . . . . ?
C00S C16 C15 C18 -169.7(9) . . . . ?
C10 C004 C007 C002 144.9(14) . . . . ?
C10 C004 C007 C00A -37.0(15) . . . . ?
C10 C004 C8 C0 -5(2) . . . . ?
C00U C00J C008 C00G 0.0 . . . . ?
C00J C002 C007 C004 169.0(6) . . . . ?
C00J C002 C007 C00A -9.0(9) . . . . ?
C00J C002 C003 C00E -51.7(6) . . . . ?
C00J C002 C003 C00O 125.5(4) . . . . ?
C00J C00U C00I C00L 0.0 . . . . ?
C00J C008 C00G C00L 0.0 . . . . ?
C008 C00G C00L C00I 0.0 . . . . ?
C00G C00L C00I C00U 0.0 . . . . ?
C00I C00U C00J C002 -178.0(5) . . . . ?
C00I C00U C00J C008 0.0 . . . . ?
C8 C004 C007 C002 -41.4(17) . . . . ?
C8 C004 C007 C00A 136.7(15) . . . . ?
C8 C004 C10 C9 5(2) . . . . ?
C19 C18 C15 C16 179.5(14) . . . . ?
C19 C1B C1 C20 0.0 . . . . ?
C19 C1B N0 C17 0.3(11) . . . . ?
C1B C19 C5B C21 0.0 . . . . ?
C1B C1 C20 C21 0.0 . . . . ?
C1 C1B N0 C17 177.3(8) . . . . ?
C1 C20 C21 C5B 0.0 . . . . ?
C20 C21 C5B C19 0.0 . . . . ?
C5B C19 C1B C1 0.0 . . . . ?
C5B C19 C1B N0 177.4(10) . . . . ?
C00Y C005 C009 C9 110.9(17) . . . . ?
C00Y C005 C009 C0 -72.4(17) . . . . ?
C00Y C005 C014 C3 8(2) . . . . ?
C0 C009 C9 C10 6(2) . . . . ?
N0 C17 C18 C15 176.0(9) . . . . ?
N0 C17 C18 C19 -3.6(10) . . . . ?
N0 C1B C1 C20 -176.7(13) . . . . ?
C014 C005 C009 C9 -63.3(16) . . . . ?
C014 C005 C009 C0 113.4(16) . . . . ?
C014 C005 C00Y C4 -8(2) . . . . ?
C015 C005 C009 C11 67.5(17) . . . . ?
C015 C005 C009 C13 -116.5(19) . . . . ?
C015 C005 C017 C7 -1(2) . . . . ?
C017 C005 C009 C11 -111.5(17) . . . . ?
C017 C005 C009 C13 64(2) . . . . ?
C017 C005 C015 C2 0.4(18) . . . . ?
C2 C00S C7 C017 0(2) . . . . ?
C2 C00S C1A C6A -152.1(9) . . . . ?
C2 C00S C1A C5 36.4(12) . . . . ?
C3 C00S C4 C00Y 4(2) . . . . ?
C4 C00S C3 C014 -4.5(19) . . . . ?
C7 C00S C2 C015 0(2) . . . . ?
C7 C00S C1A C6A 30.3(13) . . . . ?
C7 C00S C1A C5 -141.2(11) . . . . ?
C11 C009 C13 C14 2(3) . . . . ?
C12 C004 C007 C002 -78.4(14) . . . . ?
C12 C004 C007 C00A 99.7(13) . . . . ?
C12 C004 C14 C13 17(3) . . . . ?
C13 C009 C11 C12 0(3) . . . . ?
C14 C004 C007 C002 115.8(16) . . . . ?
C14 C004 C007 C00A -66.1(17) . . . . ?
C14 C004 C12 C11 -15(3) . . . . ?
C6A C1C C1D C1E 0.0 . . . . ?
C6A C1C C1D N1 175.2(14) . . . . ?
C1C C6A C1A C00S -171.7(10) . . . . ?
C1C C6A C1A C5 0.0 . . . . ?
C1C C1D C1E C5 0.0 . . . . ?
C1C C1D C1E C1F 175.3(11) . . . . ?
C1C C1D N1 C1G -172.2(11) . . . . ?
C1D C1E C5 C1A 0.0 . . . . ?
C1D C1E C1F C1G -2.2(10) . . . . ?
C1D C1E C1F C5A -176.7(11) . . . . ?
C1E C1D N1 C1G 3.4(16) . . . . ?
C1E C5 C1A C00S 171.2(11) . . . . ?
C1E C5 C1A C6A 0.0 . . . . ?
C1E C1F C1G C1H -175.4(13) . . . . ?
C1E C1F C1G N1 4.4(13) . . . . ?
C1E C1F C5A C1J 173.9(17) . . . . ?
C5 C1E C1F C1G 172.3(9) . . . . ?
C5 C1E C1F C5A -2(2) . . . . ?
C1A C00S C2 C015 -177.8(12) . . . . ?
C1A C00S C7 C017 177.5(13) . . . . ?
C1A C6A C1C C1D 0.0 . . . . ?
C1F C1E C5 C1A -173.9(14) . . . . ?
C1F C1G C1H C1I 0.0 . . . . ?
C1F C1G N1 C1D -4.9(16) . . . . ?
C1G C1F C5A C1J 0.0 . . . . ?
C1G C1H C1I C1J 0.0 . . . . ?
C1H C1G N1 C1D 174.9(11) . . . . ?
C1H C1I C1J C5A 0.0 . . . . ?
C1I C1J C5A C1F 0.0 . . . . ?
C5A C1F C1G C1H 0.0 . . . . ?
C5A C1F C1G N1 179.8(15) . . . . ?
N1 C1D C1E C5 -176.1(11) . . . . ?
N1 C1D C1E C1F -0.7(12) . . . . ?
N1 C1G C1H C1I -179.8(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
