# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_exp_2235_auto
_database_code_depnum_ccdc_archive 'CCDC 2311136'
loop_
_audit_author_name
_audit_author_address
'Xin-Jian Wang'
;Southeast University
China
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H25 N'
_chemical_formula_sum            'C36 H25 N'
_chemical_formula_weight         471.57

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5578(2)
_cell_length_b                   9.7514(2)
_cell_length_c                   16.0559(3)
_cell_angle_alpha                93.256(2)
_cell_angle_beta                 99.424(2)
_cell_angle_gamma                110.502(2)
_cell_volume                     1228.58(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17338
_cell_measurement_theta_min      2.2290
_cell_measurement_theta_max      35.8050

_exptl_crystal_description       clubbed
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30205
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         35.880
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10328
_reflns_number_gt                7948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+0.0732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10328
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.74181(10) 0.54333(8) 0.68560(4) 0.01360(13) Uani 1 1 d . . . . .
C6 C 0.70817(11) 0.52781(9) 0.76876(5) 0.01223(14) Uani 1 1 d . . . . .
C31 C 0.11142(11) -0.12984(9) 0.24648(5) 0.01228(14) Uani 1 1 d . . . . .
C21 C 0.28684(10) -0.01834(9) 0.26842(5) 0.01201(14) Uani 1 1 d . . . . .
C14 C 0.66987(11) 0.43617(9) 0.61460(5) 0.01286(15) Uani 1 1 d . . . . .
C25 C 0.66316(10) 0.15347(9) 0.16283(5) 0.01258(14) Uani 1 1 d . . . . .
C17 C 0.56605(11) 0.26573(9) 0.45486(5) 0.01295(15) Uani 1 1 d . . . . .
C22 C 0.39155(11) 0.01087(9) 0.20800(5) 0.01267(15) Uani 1 1 d . . . . .
H22 H 0.351965 -0.044705 0.153190 0.015 Uiso 1 1 calc R U . . .
C7 C 0.85321(11) 0.67047(9) 0.66071(5) 0.01232(14) Uani 1 1 d . . . . .
C20 C 0.34600(11) 0.06446(9) 0.34882(5) 0.01292(15) Uani 1 1 d . . . . .
H20 H 0.274796 0.045092 0.389713 0.016 Uiso 1 1 calc R U . . .
C16 C 0.50414(11) 0.20889(10) 0.52696(5) 0.01467(15) Uani 1 1 d . . . . .
H16 H 0.425862 0.110065 0.520804 0.018 Uiso 1 1 calc R U . . .
C36 C 0.00745(11) -0.14006(10) 0.16769(5) 0.01499(15) Uani 1 1 d . . . . .
H36 H 0.051539 -0.078397 0.126782 0.018 Uiso 1 1 calc R U . . .
C19 C 0.50766(11) 0.17507(9) 0.37026(5) 0.01225(14) Uani 1 1 d . . . . .
C5 C 0.67306(11) 0.63795(9) 0.81272(5) 0.01392(15) Uani 1 1 d . . . . .
H5 H 0.666019 0.720500 0.785856 0.017 Uiso 1 1 calc R U . . .
C9 C 1.06187(11) 0.91146(10) 0.66921(5) 0.01450(15) Uani 1 1 d . . . . .
H9 H 1.136534 1.002215 0.701410 0.017 Uiso 1 1 calc R U . . .
C13 C 0.73406(11) 0.49620(9) 0.54362(5) 0.01382(15) Uani 1 1 d . . . . .
C18 C 0.68071(11) 0.41096(10) 0.46449(5) 0.01524(16) Uani 1 1 d . . . . .
H18 H 0.722720 0.452017 0.416707 0.018 Uiso 1 1 calc R U . . .
C8 C 0.96078(11) 0.80295(9) 0.71001(5) 0.01337(15) Uani 1 1 d . . . . .
H8 H 0.964434 0.818043 0.769387 0.016 Uiso 1 1 calc R U . . .
C24 C 0.61088(11) 0.20138(9) 0.30890(5) 0.01284(15) Uani 1 1 d . . . . .
H24 H 0.721783 0.275197 0.322782 0.015 Uiso 1 1 calc R U . . .
C23 C 0.55364(11) 0.12097(9) 0.22763(5) 0.01222(14) Uani 1 1 d . . . . .
C32 C 0.04455(12) -0.22316(10) 0.30519(6) 0.01588(16) Uani 1 1 d . . . . .
H32 H 0.114039 -0.219187 0.358554 0.019 Uiso 1 1 calc R U . . .
C26 C 0.76322(11) 0.29905(10) 0.15622(5) 0.01572(16) Uani 1 1 d . . . . .
H26 H 0.758380 0.377303 0.192476 0.019 Uiso 1 1 calc R U . . .
C3 C 0.65641(12) 0.50469(10) 0.93534(6) 0.01773(17) Uani 1 1 d . . . . .
H3 H 0.642016 0.497963 0.992588 0.021 Uiso 1 1 calc R U . . .
C30 C 0.67057(12) 0.04039(10) 0.10793(6) 0.01625(16) Uani 1 1 d . . . . .
H30 H 0.601938 -0.059133 0.110618 0.020 Uiso 1 1 calc R U . . .
C1 C 0.71291(12) 0.40433(10) 0.80727(5) 0.01477(15) Uani 1 1 d . . . . .
H1 H 0.734628 0.328350 0.777152 0.018 Uiso 1 1 calc R U . . .
C10 C 1.05654(12) 0.89045(10) 0.58150(6) 0.01727(16) Uani 1 1 d . . . . .
H10 H 1.125218 0.967656 0.554956 0.021 Uiso 1 1 calc R U . . .
C35 C -0.15984(12) -0.23960(10) 0.14865(6) 0.01706(16) Uani 1 1 d . . . . .
H35 H -0.228945 -0.245783 0.094799 0.020 Uiso 1 1 calc R U . . .
C2 C 0.68562(12) 0.39314(10) 0.89014(6) 0.01684(16) Uani 1 1 d . . . . .
H2 H 0.686973 0.308311 0.916103 0.020 Uiso 1 1 calc R U . . .
C12 C 0.85031(11) 0.64586(9) 0.57316(5) 0.01442(15) Uani 1 1 d . . . . .
C27 C 0.86950(12) 0.33115(11) 0.09756(6) 0.01866(17) Uani 1 1 d . . . . .
H27 H 0.936239 0.430715 0.093735 0.022 Uiso 1 1 calc R U . . .
C11 C 0.95170(12) 0.75773(10) 0.53318(6) 0.01861(17) Uani 1 1 d . . . . .
H11 H 0.948904 0.743150 0.473863 0.022 Uiso 1 1 calc R U . . .
C15 C 0.55321(11) 0.29181(10) 0.60655(5) 0.01518(16) Uani 1 1 d . . . . .
H15 H 0.508752 0.251502 0.653952 0.018 Uiso 1 1 calc R U . . .
C34 C -0.22629(12) -0.32986(10) 0.20787(6) 0.01944(17) Uani 1 1 d . . . . .
H34 H -0.341169 -0.396565 0.195237 0.023 Uiso 1 1 calc R U . . .
C28 C 0.87827(12) 0.21719(12) 0.04424(6) 0.01993(18) Uani 1 1 d . . . . .
H28 H 0.952497 0.238586 0.004777 0.024 Uiso 1 1 calc R U . . .
C4 C 0.64842(12) 0.62641(10) 0.89598(6) 0.01662(16) Uani 1 1 d . . . . .
H4 H 0.626034 0.701945 0.926143 0.020 Uiso 1 1 calc R U . . .
C33 C -0.12309(12) -0.32178(10) 0.28594(6) 0.01994(18) Uani 1 1 d . . . . .
H33 H -0.167545 -0.384194 0.326466 0.024 Uiso 1 1 calc R U . . .
C29 C 0.77793(12) 0.07249(11) 0.04923(6) 0.01947(18) Uani 1 1 d . . . . .
H29 H 0.782293 -0.005323 0.012425 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C14 1.3981(11) . ?
N1 C7 1.3995(11) . ?
N1 C6 1.4167(10) . ?
C6 C1 1.3945(12) . ?
C6 C5 1.3969(12) . ?
C31 C32 1.3977(12) . ?
C31 C36 1.3988(12) . ?
C31 C21 1.4832(12) . ?
C21 C20 1.3985(11) . ?
C21 C22 1.4009(11) . ?
C14 C15 1.3956(12) . ?
C14 C13 1.4138(11) . ?
C25 C30 1.3977(12) . ?
C25 C26 1.3983(12) . ?
C25 C23 1.4866(11) . ?
C17 C18 1.3944(12) . ?
C17 C16 1.4128(11) . ?
C17 C19 1.4861(11) . ?
C22 C23 1.3969(12) . ?
C22 H22 0.9500 . ?
C7 C8 1.3983(12) . ?
C7 C12 1.4073(11) . ?
C20 C19 1.3973(12) . ?
C20 H20 0.9500 . ?
C16 C15 1.3900(12) . ?
C16 H16 0.9500 . ?
C36 C35 1.3909(13) . ?
C36 H36 0.9500 . ?
C19 C24 1.4041(11) . ?
C5 C4 1.3919(12) . ?
C5 H5 0.9500 . ?
C9 C8 1.3857(12) . ?
C9 C10 1.4025(12) . ?
C9 H9 0.9500 . ?
C13 C18 1.3920(12) . ?
C13 C12 1.4471(12) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C24 C23 1.4011(11) . ?
C24 H24 0.9500 . ?
C32 C33 1.3903(13) . ?
C32 H32 0.9500 . ?
C26 C27 1.3881(12) . ?
C26 H26 0.9500 . ?
C3 C2 1.3902(13) . ?
C3 C4 1.3931(13) . ?
C3 H3 0.9500 . ?
C30 C29 1.3951(12) . ?
C30 H30 0.9500 . ?
C1 C2 1.3917(12) . ?
C1 H1 0.9500 . ?
C10 C11 1.3880(13) . ?
C10 H10 0.9500 . ?
C35 C34 1.3870(13) . ?
C35 H35 0.9500 . ?
C2 H2 0.9500 . ?
C12 C11 1.3978(12) . ?
C27 C28 1.3945(14) . ?
C27 H27 0.9500 . ?
C11 H11 0.9500 . ?
C15 H15 0.9500 . ?
C34 C33 1.3910(14) . ?
C34 H34 0.9500 . ?
C28 C29 1.3861(14) . ?
C28 H28 0.9500 . ?
C4 H4 0.9500 . ?
C33 H33 0.9500 . ?
C29 H29 0.9500 . ?

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
C14 N1 C7 108.37(7) . . ?
C14 N1 C6 126.36(7) . . ?
C7 N1 C6 125.27(7) . . ?
C1 C6 C5 120.03(7) . . ?
C1 C6 N1 120.21(7) . . ?
C5 C6 N1 119.76(7) . . ?
C32 C31 C36 118.65(8) . . ?
C32 C31 C21 120.71(8) . . ?
C36 C31 C21 120.60(7) . . ?
C20 C21 C22 119.27(8) . . ?
C20 C21 C31 119.87(7) . . ?
C22 C21 C31 120.77(7) . . ?
C15 C14 N1 130.45(7) . . ?
C15 C14 C13 120.83(8) . . ?
N1 C14 C13 108.72(7) . . ?
C30 C25 C26 118.39(8) . . ?
C30 C25 C23 121.27(8) . . ?
C26 C25 C23 120.33(7) . . ?
C18 C17 C16 118.28(8) . . ?
C18 C17 C19 120.53(7) . . ?
C16 C17 C19 121.17(8) . . ?
C23 C22 C21 120.59(7) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C8 C7 N1 129.40(8) . . ?
C8 C7 C12 121.49(8) . . ?
N1 C7 C12 109.05(7) . . ?
C19 C20 C21 121.37(7) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C15 C16 C17 122.62(8) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C35 C36 C31 120.67(8) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C20 C19 C24 118.31(7) . . ?
C20 C19 C17 120.66(7) . . ?
C24 C19 C17 121.00(8) . . ?
C4 C5 C6 119.81(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C8 C9 C10 121.55(8) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C18 C13 C14 119.92(8) . . ?
C18 C13 C12 133.11(8) . . ?
C14 C13 C12 106.97(7) . . ?
C13 C18 C17 120.47(8) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C9 C8 C7 117.65(8) . . ?
C9 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
C23 C24 C19 121.34(8) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C22 C23 C24 119.11(7) . . ?
C22 C23 C25 120.43(7) . . ?
C24 C23 C25 120.46(7) . . ?
C33 C32 C31 120.38(8) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C27 C26 C25 121.10(8) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C2 C3 C4 119.44(8) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C29 C30 C25 120.54(8) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C2 C1 C6 119.55(8) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C11 C10 C9 120.52(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C34 C35 C36 120.34(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C3 C2 C1 120.75(8) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C11 C12 C7 119.78(8) . . ?
C11 C12 C13 133.33(8) . . ?
C7 C12 C13 106.88(7) . . ?
C26 C27 C28 119.98(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C10 C11 C12 118.96(8) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C16 C15 C14 117.87(8) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C35 C34 C33 119.36(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C29 C28 C27 119.54(8) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C5 C4 C3 120.36(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C32 C33 C34 120.59(8) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C28 C29 C30 120.43(9) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?

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
C14 N1 C6 C1 48.79(13) . . . . ?
C7 N1 C6 C1 -131.62(9) . . . . ?
C14 N1 C6 C5 -132.31(9) . . . . ?
C7 N1 C6 C5 47.28(12) . . . . ?
C32 C31 C21 C20 -42.23(12) . . . . ?
C36 C31 C21 C20 135.44(8) . . . . ?
C32 C31 C21 C22 141.17(9) . . . . ?
C36 C31 C21 C22 -41.16(12) . . . . ?
C7 N1 C14 C15 179.51(9) . . . . ?
C6 N1 C14 C15 -0.84(15) . . . . ?
C7 N1 C14 C13 -0.85(10) . . . . ?
C6 N1 C14 C13 178.80(8) . . . . ?
C20 C21 C22 C23 0.25(12) . . . . ?
C31 C21 C22 C23 176.87(8) . . . . ?
C14 N1 C7 C8 -176.12(9) . . . . ?
C6 N1 C7 C8 4.22(14) . . . . ?
C14 N1 C7 C12 1.13(10) . . . . ?
C6 N1 C7 C12 -178.52(8) . . . . ?
C22 C21 C20 C19 -0.36(12) . . . . ?
C31 C21 C20 C19 -177.01(8) . . . . ?
C18 C17 C16 C15 -0.09(13) . . . . ?
C19 C17 C16 C15 -178.52(8) . . . . ?
C32 C31 C36 C35 0.91(13) . . . . ?
C21 C31 C36 C35 -176.80(8) . . . . ?
C21 C20 C19 C24 -0.22(12) . . . . ?
C21 C20 C19 C17 177.72(7) . . . . ?
C18 C17 C19 C20 -149.91(9) . . . . ?
C16 C17 C19 C20 28.48(12) . . . . ?
C18 C17 C19 C24 27.98(12) . . . . ?
C16 C17 C19 C24 -153.62(8) . . . . ?
C1 C6 C5 C4 2.12(13) . . . . ?
N1 C6 C5 C4 -176.78(8) . . . . ?
C15 C14 C13 C18 0.06(13) . . . . ?
N1 C14 C13 C18 -179.63(8) . . . . ?
C15 C14 C13 C12 179.93(8) . . . . ?
N1 C14 C13 C12 0.25(10) . . . . ?
C14 C13 C18 C17 -0.94(13) . . . . ?
C12 C13 C18 C17 179.23(9) . . . . ?
C16 C17 C18 C13 0.95(13) . . . . ?
C19 C17 C18 C13 179.39(8) . . . . ?
C10 C9 C8 C7 0.39(13) . . . . ?
N1 C7 C8 C9 178.63(8) . . . . ?
C12 C7 C8 C9 1.67(13) . . . . ?
C20 C19 C24 C23 0.94(12) . . . . ?
C17 C19 C24 C23 -177.00(8) . . . . ?
C21 C22 C23 C24 0.45(12) . . . . ?
C21 C22 C23 C25 -178.89(7) . . . . ?
C19 C24 C23 C22 -1.06(12) . . . . ?
C19 C24 C23 C25 178.28(8) . . . . ?
C30 C25 C23 C22 -39.84(12) . . . . ?
C26 C25 C23 C22 140.90(9) . . . . ?
C30 C25 C23 C24 140.83(9) . . . . ?
C26 C25 C23 C24 -38.43(12) . . . . ?
C36 C31 C32 C33 -1.30(13) . . . . ?
C21 C31 C32 C33 176.41(8) . . . . ?
C30 C25 C26 C27 -0.94(13) . . . . ?
C23 C25 C26 C27 178.34(8) . . . . ?
C26 C25 C30 C29 1.23(13) . . . . ?
C23 C25 C30 C29 -178.04(8) . . . . ?
C5 C6 C1 C2 -1.19(13) . . . . ?
N1 C6 C1 C2 177.70(8) . . . . ?
C8 C9 C10 C11 -1.54(14) . . . . ?
C31 C36 C35 C34 0.31(14) . . . . ?
C4 C3 C2 C1 2.31(14) . . . . ?
C6 C1 C2 C3 -1.03(14) . . . . ?
C8 C7 C12 C11 -2.59(13) . . . . ?
N1 C7 C12 C11 179.89(8) . . . . ?
C8 C7 C12 C13 176.55(8) . . . . ?
N1 C7 C12 C13 -0.96(10) . . . . ?
C18 C13 C12 C11 -0.74(18) . . . . ?
C14 C13 C12 C11 179.41(10) . . . . ?
C18 C13 C12 C7 -179.71(10) . . . . ?
C14 C13 C12 C7 0.44(10) . . . . ?
C25 C26 C27 C28 -0.28(13) . . . . ?
C9 C10 C11 C12 0.61(15) . . . . ?
C7 C12 C11 C10 1.40(14) . . . . ?
C13 C12 C11 C10 -177.47(10) . . . . ?
C17 C16 C15 C14 -0.76(13) . . . . ?
N1 C14 C15 C16 -179.62(9) . . . . ?
C13 C14 C15 C16 0.77(13) . . . . ?
C36 C35 C34 C33 -1.15(14) . . . . ?
C26 C27 C28 C29 1.22(14) . . . . ?
C6 C5 C4 C3 -0.83(14) . . . . ?
C2 C3 C4 C5 -1.37(14) . . . . ?
C31 C32 C33 C34 0.48(15) . . . . ?
C35 C34 C33 C32 0.76(15) . . . . ?
C27 C28 C29 C30 -0.94(14) . . . . ?
C25 C30 C29 C28 -0.30(14) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_exp_2245_auto
_database_code_depnum_ccdc_archive 'CCDC 2311138'
loop_
_audit_author_name
_audit_author_address
'Wang Xinjian'
;Southeast University
China
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H37 N'
_chemical_formula_sum            'C54 H37 N'
_chemical_formula_weight         699.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O'
_chemical_oxdiff_usercomment     2209286014-3
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                   13.96660(10)
_cell_length_b                   14.11200(10)
_cell_length_c                   20.4883(2)
_cell_angle_alpha                92.6390(10)
_cell_angle_beta                 101.3210(10)
_cell_angle_gamma                91.0570(10)
_cell_volume                     3953.85(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38323
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6360
_cell_measurement_theta_min      3.2170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56396
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.892
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 121.00   0.50    0.15    --  104.70  30.00 120.00   52
  2  ω    124.00 154.00   0.50    0.15    --  104.70  30.00 120.00   60
  3  ω     95.00 168.00   0.50    0.15    --  104.70  77.00-180.00  146
  4  ω    141.00 166.00   0.50    0.15    --  104.70  15.00-180.00   50
  5  ω    101.00 139.00   0.50    0.15    --  104.70  15.00-180.00   76
  6  ω    -23.00  44.00   0.50    0.05    --   47.98 -38.00-150.00  134
  7  ω     34.00 111.00   0.50    0.15    --  104.70-125.00-150.00  154
  8  ω    -22.00  45.00   0.50    0.05    --   47.98 -38.00 -30.00  134
  9  ω    -20.00   6.00   0.50    0.05    --   47.98 -19.00  30.00   52
 10  ω     33.00  69.00   0.50    0.15    --  104.70-125.00 150.00   72
 11  ω     53.00  78.00   0.50    0.15    --  104.70 -95.00 120.00   50
 12  ω     43.00 107.00   0.50    0.15    --  104.70-125.00   0.00  128
 13  ω     78.00 103.00   0.50    0.15    --  104.70 -95.00   0.00   50
 14  ω     73.00 108.00   0.50    0.15    --  104.70-109.00 -80.01   70
 15  ω     41.00  67.00   0.50    0.15    --  104.70-109.00 -80.01   52
 16  ω     50.00 105.00   0.50    0.15    --  104.70 -95.00-150.00  110
 17  ω     75.00 101.00   0.50    0.15    --  104.70 -95.00-180.00   52
 18  ω     33.00  61.00   0.50    0.15    --  104.70 -95.00-180.00   56
 19  ω     58.00 111.00   0.50    0.15    --  104.70-125.00-180.00  106
 20  ω     43.00  72.00   0.50    0.05    --   47.98 -83.00 -61.00   58
 21  ω    -23.00  36.00   0.50    0.05    --   47.98 -83.00 -61.00  118
 22  ω     36.00  61.00   0.50    0.15    --  104.70 -83.00 -61.00   50
 23  ω     49.00  98.00   0.50    0.15    --  104.70 -95.00 -90.00   98
 24  ω     35.00  83.00   0.50    0.15    --  104.70 -77.00 -30.00   96
 25  ω     44.00  73.00   0.50    0.15    --  104.70 -61.00   0.00   58
 26  ω     33.00  66.00   0.50    0.15    --  104.70 -61.00 150.00   66
 27  ω     34.00  73.00   0.50    0.15    --  104.70 -61.00  90.00   78
 28  ω    122.00 176.00   0.50    0.15    --  104.70  83.00  59.00  108
 29  ω     80.00 175.00   0.50    0.15    --  104.70 125.00-180.00  190
 30  ω     84.00 110.00   0.50    0.15    --  104.70  83.00  59.00   52
 31  ω   -117.00 -75.00   0.50    0.05    --  -47.98-125.00  60.00   84
 32  ω   -119.00 -76.00   0.50    0.05    --  -47.98-125.00  90.00   86
 33  ω   -119.00 -74.00   0.50    0.05    --  -47.98-125.00  30.00   90
 34  ω   -171.00 -96.00   0.50    0.15    --  -99.00 -61.00  30.00  150
 35  ω   -168.00 -89.00   0.50    0.15    --  -99.00 -30.00 -30.00  158
 36  ω   -105.00 -78.00   0.50    0.05    --  -47.98-125.00-120.00   54
 37  ω   -118.00 -93.00   0.50    0.05    --  -47.98-125.00-180.00   50
 38  ω   -153.00 -80.00   0.50    0.15    --  -99.00 -83.00 -61.00  146
 39  ω   -100.00 -73.00   0.50    0.15    --  -99.00  83.00  59.00   54
 40  ω   -111.00 -67.00   0.50    0.15    --  -99.00 125.00  90.00   88
 41  ω   -109.00 -81.00   0.50    0.15    --  -99.00 116.00  26.27   56
 42  ω   -130.00 -95.00   0.50    0.15    --  -99.00 151.00 -72.24   70
 43  ω    -71.00  17.00   0.50    0.05    --  -47.98  83.00  59.00  176
 44  ω    -68.00 -29.00   0.50    0.15    --  -99.00  61.00 -90.00   78
 45  ω    -64.00 -27.00   0.50    0.15    --  -99.00  61.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0325528000
_diffrn_orient_matrix_UB_12      0.0181311000
_diffrn_orient_matrix_UB_13      0.0669970000
_diffrn_orient_matrix_UB_21      0.0242428000
_diffrn_orient_matrix_UB_22      0.1066593000
_diffrn_orient_matrix_UB_23      -0.0018801000
_diffrn_orient_matrix_UB_31      -0.1049623000
_diffrn_orient_matrix_UB_32      0.0157219000
_diffrn_orient_matrix_UB_33      -0.0374628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14032
_reflns_number_total             16028
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         16028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.8647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00D(H00D), C00E(H00E), C00J(H00J),
 C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P), C00U(H00U), C00V(H00V),
 C00W(H00W), C00Y(H00Y), C011(H011), C012(H012), C013(H013), C015(H015),
 C016(H016), C019(H019), C01C(H01C), C01D(H01D), C01I(H01I), C01J(H01J),
 C01K(H01K), C01M(H01M), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C031(H031), C032(H032)
;
_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
N001 N 0.47677(6) 1.14310(6) 0.41903(5) 0.02491(19) Uani 1 1 d . . . . .
N002 N 0.52117(7) 0.61582(6) 0.09055(5) 0.02488(19) Uani 1 1 d . . . . .
C003 C 0.42950(7) 0.98638(8) 0.41433(5) 0.0222(2) Uani 1 1 d . . . . .
C004 C 0.62216(7) 0.62890(8) 0.31886(5) 0.0226(2) Uani 1 1 d . . . . .
C005 C 0.51852(8) 0.75609(8) 0.34710(5) 0.0224(2) Uani 1 1 d . . . . .
C006 C 0.36566(7) 1.04093(8) 0.44851(5) 0.0225(2) Uani 1 1 d . . . . .
C007 C 0.57984(8) 0.37117(7) 0.11641(5) 0.0226(2) Uani 1 1 d . . . . .
H007 H 0.627200 0.328990 0.105472 0.027 Uiso 1 1 calc R U . . .
C008 C 0.39683(7) 1.13657(8) 0.45030(5) 0.0237(2) Uani 1 1 d . . . . .
C009 C 0.57455(8) 0.92604(8) 0.34911(5) 0.0250(2) Uani 1 1 d . . . . .
H009 H 0.624146 0.904717 0.326635 0.030 Uiso 1 1 calc R U . . .
C00A C 0.43498(7) 0.88988(7) 0.39770(5) 0.0226(2) Uani 1 1 d . . . . .
H00A H 0.389242 0.845724 0.408736 0.027 Uiso 1 1 calc R U . . .
C00B C 0.57918(7) 0.46504(7) 0.09707(5) 0.0223(2) Uani 1 1 d . . . . .
C00C C 0.49706(8) 1.05180(7) 0.39745(5) 0.0232(2) Uani 1 1 d . . . . .
C00D C 0.60902(8) 0.72337(8) 0.33730(5) 0.0231(2) Uani 1 1 d . . . . .
H00D H 0.663097 0.766916 0.343418 0.028 Uiso 1 1 calc R U . . .
C00E C 0.28676(7) 1.01573(8) 0.47718(5) 0.0236(2) Uani 1 1 d . . . . .
H00E H 0.264946 0.951308 0.475262 0.028 Uiso 1 1 calc R U . . .
C00F C 0.23991(8) 1.08579(8) 0.50878(5) 0.0244(2) Uani 1 1 d . . . . .
C00G C 0.59551(8) 0.61069(8) 0.05411(5) 0.0243(2) Uani 1 1 d . . . . .
C00H C 0.45169(8) 0.59498(8) 0.32159(5) 0.0231(2) Uani 1 1 d . . . . .
C00I C 0.71648(7) 0.59883(7) 0.30208(5) 0.0232(2) Uani 1 1 d . . . . .
C00J C 0.40644(8) 0.20610(8) 0.17451(6) 0.0268(2) Uani 1 1 d . . . . .
H00J H 0.353426 0.248068 0.167043 0.032 Uiso 1 1 calc R U . . .
C00K C 0.44199(8) 0.49803(8) 0.15208(6) 0.0259(2) Uani 1 1 d . . . . .
H00K H 0.395770 0.540581 0.164206 0.031 Uiso 1 1 calc R U . . .
C00L C 0.71151(8) 0.49742(8) 0.02542(5) 0.0236(2) Uani 1 1 d . . . . .
H00L H 0.739122 0.436380 0.028469 0.028 Uiso 1 1 calc R U . . .
C00M C 0.63409(8) 0.51904(7) 0.05749(5) 0.0227(2) Uani 1 1 d . . . . .
C00N C 0.34869(8) 1.20811(8) 0.47899(5) 0.0262(2) Uani 1 1 d . . . . .
H00N H 0.368039 1.272949 0.478640 0.031 Uiso 1 1 calc R U . . .
C00O C 0.46238(8) 0.69491(8) 0.09966(5) 0.0247(2) Uani 1 1 d . . . . .
C00P C 0.57077(8) 1.02185(8) 0.36503(5) 0.0251(2) Uani 1 1 d . . . . .
H00P H 0.616878 1.065822 0.354228 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.63939(8) 0.01124(8) 0.20158(6) 0.0262(2) Uani 1 1 d . . . . .
C00R C 0.50804(7) 0.85850(8) 0.36474(5) 0.0229(2) Uani 1 1 d . . . . .
C00S C 0.36902(8) 0.52402(8) 0.30844(5) 0.0242(2) Uani 1 1 d . . . . .
C00T C 0.38967(8) 0.11412(8) 0.19215(6) 0.0264(2) Uani 1 1 d . . . . .
C00U C 0.54300(8) 0.56507(8) 0.31225(5) 0.0234(2) Uani 1 1 d . . . . .
H00U H 0.551359 0.500038 0.301189 0.028 Uiso 1 1 calc R U . . .
C00V C 0.85248(8) 0.45541(8) -0.06530(5) 0.0266(2) Uani 1 1 d . . . . .
H00V H 0.811134 0.403746 -0.059149 0.032 Uiso 1 1 calc R U . . .
C00W C 0.44772(8) 0.72150(8) 0.16321(5) 0.0249(2) Uani 1 1 d . . . . .
H00W H 0.479320 0.688957 0.200698 0.030 Uiso 1 1 calc R U . . .
C00X C 0.53305(8) 1.22622(8) 0.41358(6) 0.0252(2) Uani 1 1 d . . . . .
C00Y C 0.46690(8) 0.05179(8) 0.20020(6) 0.0266(2) Uani 1 1 d . . . . .
H00Y H 0.456420 -0.011346 0.212001 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.15884(8) 1.06144(8) 0.54300(5) 0.0252(2) Uani 1 1 d . . . . .
C010 C 0.49895(8) 0.23885(8) 0.16740(5) 0.0258(2) Uani 1 1 d . . . . .
C011 C 0.38661(8) 0.79590(8) 0.17149(6) 0.0279(2) Uani 1 1 d . . . . .
H011 H 0.375384 0.813206 0.214659 0.033 Uiso 1 1 calc R U . . .
C012 C 0.09249(8) 1.13016(8) 0.55446(5) 0.0266(2) Uani 1 1 d . . . . .
H012 H 0.100177 1.192624 0.540470 0.032 Uiso 1 1 calc R U . . .
C013 C 0.43972(8) 0.69053(8) 0.33828(5) 0.0231(2) Uani 1 1 d . . . . .
H013 H 0.377362 0.711420 0.343726 0.028 Uiso 1 1 calc R U . . .
C014 C 0.51010(8) 0.52734(7) 0.11543(5) 0.0236(2) Uani 1 1 d . . . . .
C015 C 0.27172(8) 1.18108(8) 0.50797(5) 0.0266(2) Uani 1 1 d . . . . .
H015 H 0.238710 1.228911 0.528289 0.032 Uiso 1 1 calc R U . . .
C016 C 0.44386(8) 0.40536(8) 0.17014(6) 0.0270(2) Uani 1 1 d . . . . .
H016 H 0.398609 0.384542 0.195894 0.032 Uiso 1 1 calc R U . . .
C017 C 0.29256(8) 0.08777(8) 0.20658(6) 0.0265(2) Uani 1 1 d . . . . .
C018 C 0.51054(8) 0.33984(8) 0.15186(5) 0.0248(2) Uani 1 1 d . . . . .
C019 C 0.28313(8) 0.54114(8) 0.26338(5) 0.0272(2) Uani 1 1 d . . . . .
H019 H 0.274366 0.601485 0.244688 0.033 Uiso 1 1 calc R U . . .
C01A C 0.93367(8) 0.43779(9) -0.09442(5) 0.0283(2) Uani 1 1 d . . . . .
C01B C 0.74781(8) 0.56608(8) -0.01101(5) 0.0255(2) Uani 1 1 d . . . . .
C01C C 0.14573(8) 0.96988(8) 0.56394(5) 0.0259(2) Uani 1 1 d . . . . .
H01C H 0.190951 0.922603 0.557401 0.031 Uiso 1 1 calc R U . . .
C01D C 0.57523(8) 0.17470(8) 0.17575(6) 0.0263(2) Uani 1 1 d . . . . .
H01D H 0.638480 0.195249 0.170855 0.032 Uiso 1 1 calc R U . . .
C01E C 0.01523(8) 1.10930(9) 0.58596(5) 0.0277(2) Uani 1 1 d . . . . .
C01F C 0.05185(8) 0.84795(9) 0.61386(5) 0.0292(2) Uani 1 1 d . . . . .
C01G C -0.05307(8) 1.18508(9) 0.59735(6) 0.0286(2) Uani 1 1 d . . . . .
C01H C 0.83099(8) 0.54708(8) -0.04514(5) 0.0263(2) Uani 1 1 d . . . . .
C01I C 0.89192(8) 0.62229(9) -0.05587(5) 0.0284(2) Uani 1 1 d . . . . .
H01I H 0.878264 0.685145 -0.042499 0.034 Uiso 1 1 calc R U . . .
C01J C 0.56381(8) 1.28877(8) 0.46882(6) 0.0288(2) Uani 1 1 d . . . . .
H01J H 0.545398 1.277176 0.510043 0.035 Uiso 1 1 calc R U . . .
C01K C 0.63138(8) 0.68046(8) 0.01868(6) 0.0281(2) Uani 1 1 d . . . . .
H01K H 0.605644 0.742336 0.016911 0.034 Uiso 1 1 calc R U . . .
C01L C 0.55964(8) 0.08067(8) 0.19120(6) 0.0268(2) Uani 1 1 d . . . . .
C01M C 0.37902(8) 0.43513(8) 0.33616(6) 0.0287(2) Uani 1 1 d . . . . .
H01M H 0.436519 0.422393 0.367472 0.034 Uiso 1 1 calc R U . . .
C01N C 0.00317(8) 1.01739(9) 0.60518(5) 0.0278(2) Uani 1 1 d . . . . .
H01N H -0.049793 1.002504 0.626117 0.033 Uiso 1 1 calc R U . . .
C01O C 0.70576(8) 0.65617(8) -0.01375(6) 0.0287(2) Uani 1 1 d . . . . .
H01O H 0.729827 0.702420 -0.039181 0.034 Uiso 1 1 calc R U . . .
C01P C 0.06775(8) 0.94633(9) 0.59424(5) 0.0272(2) Uani 1 1 d . . . . .
C01Q C 0.55916(8) 1.24416(8) 0.35301(6) 0.0276(2) Uani 1 1 d . . . . .
H01Q H 0.536129 1.203075 0.314883 0.033 Uiso 1 1 calc R U . . .
C01R C 0.99277(8) 0.51480(9) -0.10420(5) 0.0293(2) Uani 1 1 d . . . . .
H01R H 1.048045 0.503854 -0.123840 0.035 Uiso 1 1 calc R U . . .
C01S C 0.71719(8) 0.52948(8) 0.25144(6) 0.0292(2) Uani 1 1 d . . . . .
H01S H 0.657571 0.498556 0.229962 0.035 Uiso 1 1 calc R U . . .
C01T C 0.95760(8) 0.33962(9) -0.11348(5) 0.0303(2) Uani 1 1 d . . . . .
C01U C 1.03513(8) 0.68873(9) -0.09650(6) 0.0316(3) Uani 1 1 d . . . . .
C01V C 0.61897(8) 1.32233(8) 0.34857(6) 0.0320(3) Uani 1 1 d . . . . .
H01V H 0.638421 1.333518 0.307628 0.038 Uiso 1 1 calc R U . . .
C01W C 0.97226(8) 0.60698(9) -0.08576(5) 0.0293(2) Uani 1 1 d . . . . .
C01X C 0.80562(8) 0.64088(9) 0.33373(6) 0.0313(2) Uani 1 1 d . . . . .
H01X H 0.807153 0.687414 0.368959 0.038 Uiso 1 1 calc R U . . .
C01Y C 0.34197(8) 0.84498(8) 0.11719(6) 0.0314(2) Uani 1 1 d . . . . .
H01Y H 0.300538 0.895992 0.123096 0.038 Uiso 1 1 calc R U . . .
C01Z C 0.11289(9) 0.05251(9) 0.24292(6) 0.0348(3) Uani 1 1 d . . . . .
H01Z H 0.052181 0.041805 0.256048 0.042 Uiso 1 1 calc R U . . .
C020 C 0.73241(8) 0.03720(9) 0.23698(6) 0.0306(2) Uani 1 1 d . . . . .
H020 H 0.747250 0.101649 0.251499 0.037 Uiso 1 1 calc R U . . .
C021 C 0.89120(8) 0.54872(9) 0.26316(6) 0.0311(2) Uani 1 1 d . . . . .
H021 H 0.950170 0.532689 0.249327 0.037 Uiso 1 1 calc R U . . .
C022 C 0.12916(9) 0.78678(9) 0.63205(6) 0.0323(3) Uani 1 1 d . . . . .
H022 H 0.194231 0.808827 0.633382 0.039 Uiso 1 1 calc R U . . .
C023 C 0.65054(8) 1.38422(9) 0.40356(7) 0.0351(3) Uani 1 1 d . . . . .
H023 H 0.691828 1.437373 0.400398 0.042 Uiso 1 1 calc R U . . .
C024 C 1.06932(9) 0.69448(10) -0.15587(6) 0.0346(3) Uani 1 1 d . . . . .
H024 H 1.052705 0.645346 -0.189733 0.042 Uiso 1 1 calc R U . . .
C025 C 0.20645(9) 0.12223(9) 0.17011(7) 0.0346(3) Uani 1 1 d . . . . .
H025 H 0.208907 0.158269 0.132400 0.042 Uiso 1 1 calc R U . . .
C026 C 0.62061(8) -0.08387(8) 0.17945(6) 0.0295(2) Uani 1 1 d . . . . .
H026 H 0.558213 -0.102647 0.153963 0.035 Uiso 1 1 calc R U . . .
C027 C -0.08641(8) 1.19472(9) 0.65716(6) 0.0313(2) Uani 1 1 d . . . . .
H027 H -0.067258 1.150823 0.690763 0.038 Uiso 1 1 calc R U . . .
C028 C 0.88486(9) 0.26934(10) -0.13461(6) 0.0342(3) Uani 1 1 d . . . . .
H028 H 0.818180 0.285203 -0.138930 0.041 Uiso 1 1 calc R U . . .
C029 C 0.11715(9) 0.10472(9) 0.18802(7) 0.0357(3) Uani 1 1 d . . . . .
H029 H 0.059082 0.128553 0.162602 0.043 Uiso 1 1 calc R U . . .
C02A C -0.04296(9) 0.81277(10) 0.61236(6) 0.0337(3) Uani 1 1 d . . . . .
H02A H -0.096686 0.853055 0.600450 0.040 Uiso 1 1 calc R U . . .
C02B C 0.28669(8) 0.03289(9) 0.26044(6) 0.0302(2) Uani 1 1 d . . . . .
H02B H 0.344203 0.006810 0.284955 0.036 Uiso 1 1 calc R U . . .
C02C C 0.62145(8) 1.36803(9) 0.46321(6) 0.0333(3) Uani 1 1 d . . . . .
H02C H 0.641138 1.411508 0.500452 0.040 Uiso 1 1 calc R U . . .
C02D C 0.22179(9) 0.38284(10) 0.27261(6) 0.0354(3) Uani 1 1 d . . . . .
H02D H 0.172369 0.334660 0.259861 0.042 Uiso 1 1 calc R U . . .
C02E C 1.05502(9) 0.31385(10) -0.10856(6) 0.0363(3) Uani 1 1 d . . . . .
H02E H 1.105777 0.360615 -0.095295 0.044 Uiso 1 1 calc R U . . .
C02F C 0.89229(8) 0.61591(9) 0.31463(7) 0.0338(3) Uani 1 1 d . . . . .
H02F H 0.952392 0.645062 0.336975 0.041 Uiso 1 1 calc R U . . .
C02G C 0.80380(9) -0.03018(10) 0.25132(6) 0.0360(3) Uani 1 1 d . . . . .
H02G H 0.867091 -0.011338 0.275312 0.043 Uiso 1 1 calc R U . . .
C02H C 0.19751(9) 0.01590(10) 0.27867(6) 0.0359(3) Uani 1 1 d . . . . .
H02H H 0.194531 -0.021030 0.315870 0.043 Uiso 1 1 calc R U . . .
C02I C 0.41769(9) 0.74398(9) 0.04528(6) 0.0326(3) Uani 1 1 d . . . . .
H02I H 0.427810 0.726153 0.001921 0.039 Uiso 1 1 calc R U . . .
C02J C -0.08290(9) 1.25034(10) 0.54887(6) 0.0355(3) Uani 1 1 d . . . . .
H02J H -0.061050 1.244814 0.507813 0.043 Uiso 1 1 calc R U . . .
C02K C 0.30605(9) 0.36529(9) 0.31852(6) 0.0342(3) Uani 1 1 d . . . . .
H02K H 0.313757 0.305337 0.337904 0.041 Uiso 1 1 calc R U . . .
C02L C 0.69191(9) -0.15109(9) 0.19425(6) 0.0338(3) Uani 1 1 d . . . . .
H02L H 0.677899 -0.215463 0.179195 0.041 Uiso 1 1 calc R U . . .
C02M C 0.80339(9) 0.50491(9) 0.23189(6) 0.0336(3) Uani 1 1 d . . . . .
H02M H 0.802319 0.457947 0.196985 0.040 Uiso 1 1 calc R U . . .
C02N C 0.21025(8) 0.47115(9) 0.24548(6) 0.0329(3) Uani 1 1 d . . . . .
H02N H 0.152315 0.483803 0.214560 0.040 Uiso 1 1 calc R U . . .
C02O C -0.14749(9) 1.26817(10) 0.66791(6) 0.0372(3) Uani 1 1 d . . . . .
H02O H -0.169592 1.274149 0.708862 0.045 Uiso 1 1 calc R U . . .
C02P C 0.35808(9) 0.81926(9) 0.05434(6) 0.0364(3) Uani 1 1 d . . . . .
H02P H 0.328187 0.853287 0.017119 0.044 Uiso 1 1 calc R U . . .
C02Q C 0.78347(9) -0.12454(10) 0.23092(6) 0.0358(3) Uani 1 1 d . . . . .
H02Q H 0.831893 -0.170690 0.241982 0.043 Uiso 1 1 calc R U . . .
C02R C 1.06043(9) 0.76223(10) -0.04787(6) 0.0400(3) Uani 1 1 d . . . . .
H02R H 1.037290 0.759991 -0.007336 0.048 Uiso 1 1 calc R U . . .
C02S C 1.12748(9) 0.77143(10) -0.16593(7) 0.0405(3) Uani 1 1 d . . . . .
H02S H 1.150085 0.774537 -0.206607 0.049 Uiso 1 1 calc R U . . .
C02T C 0.11221(10) 0.69427(10) 0.64819(7) 0.0402(3) Uani 1 1 d . . . . .
H02T H 0.165617 0.653812 0.660747 0.048 Uiso 1 1 calc R U . . .
C02U C -0.05983(10) 0.72022(11) 0.62795(7) 0.0439(3) Uani 1 1 d . . . . .
H02U H -0.124790 0.697514 0.626193 0.053 Uiso 1 1 calc R U . . .
C02V C -0.14412(9) 1.32326(11) 0.55981(7) 0.0405(3) Uani 1 1 d . . . . .
H02V H -0.164054 1.367015 0.526228 0.049 Uiso 1 1 calc R U . . .
C02W C -0.17621(9) 1.33241(10) 0.61952(7) 0.0403(3) Uani 1 1 d . . . . .
H02W H -0.217728 1.382580 0.627146 0.048 Uiso 1 1 calc R U . . .
C02X C 1.15251(10) 0.84324(11) -0.11722(7) 0.0447(3) Uani 1 1 d . . . . .
H02X H 1.192464 0.895578 -0.124137 0.054 Uiso 1 1 calc R U . . .
C02Y C 0.90844(10) 0.17697(11) -0.14936(7) 0.0431(3) Uani 1 1 d . . . . .
H02Y H 0.857981 0.130226 -0.163841 0.052 Uiso 1 1 calc R U . . .
C02Z C 1.11884(10) 0.83844(11) -0.05794(7) 0.0464(3) Uani 1 1 d . . . . .
H02Z H 1.135969 0.887642 -0.024170 0.056 Uiso 1 1 calc R U . . .
C030 C 1.07855(10) 0.22116(11) -0.12274(8) 0.0479(4) Uani 1 1 d . . . . .
H030 H 1.145104 0.204866 -0.118469 0.057 Uiso 1 1 calc R U . . .
C031 C 0.01756(10) 0.66069(11) 0.64607(8) 0.0475(3) Uani 1 1 d . . . . .
H031 H 0.005965 0.597337 0.656960 0.057 Uiso 1 1 calc R U . . .
C032 C 1.00578(11) 0.15229(12) -0.14306(8) 0.0517(4) Uani 1 1 d . . . . .
H032 H 1.022019 0.088759 -0.152633 0.062 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
N001 C008 1.3958(13) . ?
N001 C00C 1.3949(14) . ?
N001 C00X 1.4208(14) . ?
N002 C00G 1.3939(13) . ?
N002 C00O 1.4246(14) . ?
N002 C014 1.3876(14) . ?
C003 C006 1.4488(14) . ?
C003 C00A 1.3956(15) . ?
C003 C00C 1.4098(15) . ?
C004 C00D 1.3941(15) . ?
C004 C00I 1.4894(14) . ?
C004 C00U 1.3948(15) . ?
C005 C00D 1.4013(14) . ?
C005 C00R 1.4903(15) . ?
C005 C013 1.4031(15) . ?
C006 C008 1.4071(15) . ?
C006 C00E 1.3946(15) . ?
C007 H007 0.9500 . ?
C007 C00B 1.3997(15) . ?
C007 C018 1.3962(15) . ?
C008 C00N 1.3937(15) . ?
C009 H009 0.9500 . ?
C009 C00P 1.3805(15) . ?
C009 C00R 1.4094(15) . ?
C00A H00A 0.9500 . ?
C00A C00R 1.3976(14) . ?
C00B C00M 1.4513(14) . ?
C00B C014 1.4102(15) . ?
C00C C00P 1.3924(15) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00F 1.3986(15) . ?
C00F C00Z 1.4869(15) . ?
C00F C015 1.4103(16) . ?
C00G C00M 1.4097(15) . ?
C00G C01K 1.3920(15) . ?
C00H C00S 1.4896(15) . ?
C00H C00U 1.3961(14) . ?
C00H C013 1.3969(15) . ?
C00I C01S 1.3948(15) . ?
C00I C01X 1.3938(16) . ?
C00J H00J 0.9500 . ?
C00J C00T 1.3913(15) . ?
C00J C010 1.4008(15) . ?
C00K H00K 0.9500 . ?
C00K C014 1.3908(15) . ?
C00K C016 1.3748(16) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.4022(15) . ?
C00L C01B 1.3964(15) . ?
C00N H00N 0.9500 . ?
C00N C015 1.3820(16) . ?
C00O C00W 1.3929(15) . ?
C00O C02I 1.3873(16) . ?
C00P H00P 0.9500 . ?
C00Q C01L 1.4874(15) . ?
C00Q C020 1.3914(16) . ?
C00Q C026 1.4001(16) . ?
C00S C019 1.3950(16) . ?
C00S C01M 1.3988(16) . ?
C00T C00Y 1.3939(16) . ?
C00T C017 1.4880(15) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C01A 1.4021(15) . ?
C00V C01H 1.3957(17) . ?
C00W H00W 0.9500 . ?
C00W C011 1.3904(16) . ?
C00X C01J 1.3957(16) . ?
C00X C01Q 1.3929(16) . ?
C00Y H00Y 0.9500 . ?
C00Y C01L 1.3997(15) . ?
C00Z C012 1.3972(15) . ?
C00Z C01C 1.4001(16) . ?
C010 C018 1.4874(15) . ?
C010 C01D 1.4007(16) . ?
C011 H011 0.9500 . ?
C011 C01Y 1.3858(17) . ?
C012 H012 0.9500 . ?
C012 C01E 1.3952(16) . ?
C013 H013 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C018 1.4140(15) . ?
C017 C025 1.3940(17) . ?
C017 C02B 1.3915(16) . ?
C019 H019 0.9500 . ?
C019 C02N 1.3888(17) . ?
C01A C01R 1.3980(16) . ?
C01A C01T 1.4838(17) . ?
C01B C01H 1.4913(15) . ?
C01B C01O 1.4090(16) . ?
C01C H01C 0.9500 . ?
C01C C01P 1.3975(15) . ?
C01D H01D 0.9500 . ?
C01D C01L 1.4012(15) . ?
C01E C01G 1.4866(16) . ?
C01E C01N 1.3895(17) . ?
C01F C01P 1.4878(17) . ?
C01F C022 1.3987(17) . ?
C01F C02A 1.3997(17) . ?
C01G C027 1.3956(16) . ?
C01G C02J 1.3943(18) . ?
C01H C01I 1.4002(16) . ?
C01I H01I 0.9500 . ?
C01I C01W 1.3954(16) . ?
C01J H01J 0.9500 . ?
C01J C02C 1.3883(17) . ?
C01K H01K 0.9500 . ?
C01K C01O 1.3788(16) . ?
C01M H01M 0.9500 . ?
C01M C02K 1.3878(17) . ?
C01N H01N 0.9500 . ?
C01N C01P 1.4005(16) . ?
C01O H01O 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01V 1.3885(16) . ?
C01R H01R 0.9500 . ?
C01R C01W 1.3885(18) . ?
C01S H01S 0.9500 . ?
C01S C02M 1.3864(16) . ?
C01T C028 1.3977(17) . ?
C01T C02E 1.4006(17) . ?
C01U C01W 1.4875(16) . ?
C01U C024 1.3964(17) . ?
C01U C02R 1.3952(19) . ?
C01V H01V 0.9500 . ?
C01V C023 1.3881(19) . ?
C01X H01X 0.9500 . ?
C01X C02F 1.3898(16) . ?
C01Y H01Y 0.9500 . ?
C01Y C02P 1.3837(18) . ?
C01Z H01Z 0.9500 . ?
C01Z C029 1.3830(19) . ?
C01Z C02H 1.3848(19) . ?
C020 H020 0.9500 . ?
C020 C02G 1.3893(18) . ?
C021 H021 0.9500 . ?
C021 C02F 1.3829(17) . ?
C021 C02M 1.3871(17) . ?
C022 H022 0.9500 . ?
C022 C02T 1.3888(19) . ?
C023 H023 0.9500 . ?
C023 C02C 1.3886(19) . ?
C024 H024 0.9500 . ?
C024 C02S 1.3911(18) . ?
C025 H025 0.9500 . ?
C025 C029 1.3885(17) . ?
C026 H026 0.9500 . ?
C026 C02L 1.3880(16) . ?
C027 H027 0.9500 . ?
C027 C02O 1.3914(17) . ?
C028 H028 0.9500 . ?
C028 C02Y 1.3848(19) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02U 1.3856(19) . ?
C02B H02B 0.9500 . ?
C02B C02H 1.3887(16) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02K 1.3887(18) . ?
C02D C02N 1.3872(19) . ?
C02E H02E 0.9500 . ?
C02E C030 1.386(2) . ?
C02F H02F 0.9500 . ?
C02G H02G 0.9500 . ?
C02G C02Q 1.384(2) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02P 1.3896(17) . ?
C02J H02J 0.9500 . ?
C02J C02V 1.3880(17) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C02Q 1.3854(18) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02W 1.3804(19) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02Z 1.3853(18) . ?
C02S H02S 0.9500 . ?
C02S C02X 1.379(2) . ?
C02T H02T 0.9500 . ?
C02T C031 1.388(2) . ?
C02U H02U 0.9500 . ?
C02U C031 1.384(2) . ?
C02V H02V 0.9500 . ?
C02V C02W 1.3847(18) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C02Z 1.390(2) . ?
C02Y H02Y 0.9500 . ?
C02Y C032 1.392(2) . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C030 C032 1.382(2) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?

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
C008 N001 C00X 126.88(9) . . ?
C00C N001 C008 108.04(9) . . ?
C00C N001 C00X 124.94(9) . . ?
C00G N002 C00O 127.71(9) . . ?
C014 N002 C00G 107.91(9) . . ?
C014 N002 C00O 124.33(9) . . ?
C00A C003 C006 133.54(10) . . ?
C00A C003 C00C 120.00(9) . . ?
C00C C003 C006 106.46(9) . . ?
C00D C004 C00I 120.47(10) . . ?
C00D C004 C00U 118.36(9) . . ?
C00U C004 C00I 121.03(9) . . ?
C00D C005 C00R 119.68(10) . . ?
C00D C005 C013 118.11(10) . . ?
C013 C005 C00R 122.19(9) . . ?
C008 C006 C003 106.94(9) . . ?
C00E C006 C003 132.89(10) . . ?
C00E C006 C008 120.17(10) . . ?
C00B C007 H007 120.2 . . ?
C018 C007 H007 120.2 . . ?
C018 C007 C00B 119.67(10) . . ?
N001 C008 C006 109.17(9) . . ?
C00N C008 N001 129.60(10) . . ?
C00N C008 C006 121.22(10) . . ?
C00P C009 H009 118.6 . . ?
C00P C009 C00R 122.87(10) . . ?
C00R C009 H009 118.6 . . ?
C003 C00A H00A 120.1 . . ?
C003 C00A C00R 119.71(10) . . ?
C00R C00A H00A 120.1 . . ?
C007 C00B C00M 134.62(10) . . ?
C007 C00B C014 119.33(9) . . ?
C014 C00B C00M 106.01(9) . . ?
N001 C00C C003 109.38(9) . . ?
C00P C00C N001 129.48(10) . . ?
C00P C00C C003 121.14(10) . . ?
C004 C00D C005 122.05(10) . . ?
C004 C00D H00D 119.0 . . ?
C005 C00D H00D 119.0 . . ?
C006 C00E H00E 120.2 . . ?
C006 C00E C00F 119.65(10) . . ?
C00F C00E H00E 120.2 . . ?
C00E C00F C00Z 121.41(10) . . ?
C00E C00F C015 118.40(10) . . ?
C015 C00F C00Z 120.19(10) . . ?
N002 C00G C00M 109.24(9) . . ?
C01K C00G N002 129.17(10) . . ?
C01K C00G C00M 121.59(10) . . ?
C00U C00H C00S 117.92(9) . . ?
C00U C00H C013 119.29(10) . . ?
C013 C00H C00S 122.65(9) . . ?
C01S C00I C004 120.11(10) . . ?
C01X C00I C004 121.97(10) . . ?
C01X C00I C01S 117.87(10) . . ?
C00T C00J H00J 118.9 . . ?
C00T C00J C010 122.15(10) . . ?
C010 C00J H00J 118.9 . . ?
C014 C00K H00K 121.2 . . ?
C016 C00K H00K 121.2 . . ?
C016 C00K C014 117.70(10) . . ?
C00M C00L H00L 120.2 . . ?
C01B C00L H00L 120.2 . . ?
C01B C00L C00M 119.66(10) . . ?
C00G C00M C00B 106.86(9) . . ?
C00L C00M C00B 133.52(10) . . ?
C00L C00M C00G 119.63(10) . . ?
C008 C00N H00N 121.3 . . ?
C015 C00N C008 117.42(10) . . ?
C015 C00N H00N 121.3 . . ?
C00W C00O N002 119.83(10) . . ?
C02I C00O N002 120.24(10) . . ?
C02I C00O C00W 119.91(10) . . ?
C009 C00P C00C 117.71(10) . . ?
C009 C00P H00P 121.1 . . ?
C00C C00P H00P 121.1 . . ?
C020 C00Q C01L 121.28(10) . . ?
C020 C00Q C026 118.25(11) . . ?
C026 C00Q C01L 120.35(10) . . ?
C009 C00R C005 119.49(9) . . ?
C00A C00R C005 121.92(9) . . ?
C00A C00R C009 118.57(10) . . ?
C019 C00S C00H 120.76(10) . . ?
C019 C00S C01M 118.25(10) . . ?
C01M C00S C00H 120.72(10) . . ?
C00J C00T C00Y 118.53(10) . . ?
C00J C00T C017 119.10(10) . . ?
C00Y C00T C017 122.22(10) . . ?
C004 C00U C00H 121.23(10) . . ?
C004 C00U H00U 119.4 . . ?
C00H C00U H00U 119.4 . . ?
C01A C00V H00V 119.2 . . ?
C01H C00V H00V 119.2 . . ?
C01H C00V C01A 121.55(10) . . ?
C00O C00W H00W 120.2 . . ?
C011 C00W C00O 119.67(10) . . ?
C011 C00W H00W 120.2 . . ?
C01J C00X N001 120.38(10) . . ?
C01Q C00X N001 119.62(10) . . ?
C01Q C00X C01J 119.99(10) . . ?
C00T C00Y H00Y 119.5 . . ?
C00T C00Y C01L 121.09(10) . . ?
C01L C00Y H00Y 119.5 . . ?
C012 C00Z C00F 120.27(10) . . ?
C012 C00Z C01C 118.06(10) . . ?
C01C C00Z C00F 121.67(10) . . ?
C00J C010 C018 118.08(10) . . ?
C01D C010 C00J 118.06(10) . . ?
C01D C010 C018 123.86(10) . . ?
C00W C011 H011 119.8 . . ?
C01Y C011 C00W 120.45(10) . . ?
C01Y C011 H011 119.8 . . ?
C00Z C012 H012 119.2 . . ?
C01E C012 C00Z 121.61(11) . . ?
C01E C012 H012 119.2 . . ?
C005 C013 H013 119.5 . . ?
C00H C013 C005 120.92(9) . . ?
C00H C013 H013 119.5 . . ?
N002 C014 C00B 109.95(9) . . ?
N002 C014 C00K 128.22(10) . . ?
C00K C014 C00B 121.82(10) . . ?
C00F C015 H015 118.5 . . ?
C00N C015 C00F 123.05(10) . . ?
C00N C015 H015 118.5 . . ?
C00K C016 H016 118.7 . . ?
C00K C016 C018 122.53(10) . . ?
C018 C016 H016 118.7 . . ?
C025 C017 C00T 121.53(10) . . ?
C02B C017 C00T 119.94(10) . . ?
C02B C017 C025 118.38(10) . . ?
C007 C018 C010 122.93(10) . . ?
C007 C018 C016 118.90(10) . . ?
C016 C018 C010 118.03(9) . . ?
C00S C019 H019 119.5 . . ?
C02N C019 C00S 120.90(11) . . ?
C02N C019 H019 119.5 . . ?
C00V C01A C01T 120.96(10) . . ?
C01R C01A C00V 118.49(11) . . ?
C01R C01A C01T 120.54(10) . . ?
C00L C01B C01H 121.71(10) . . ?
C00L C01B C01O 118.55(10) . . ?
C01O C01B C01H 119.72(10) . . ?
C00Z C01C H01C 119.2 . . ?
C01P C01C C00Z 121.61(10) . . ?
C01P C01C H01C 119.2 . . ?
C010 C01D H01D 119.5 . . ?
C010 C01D C01L 120.99(10) . . ?
C01L C01D H01D 119.5 . . ?
C012 C01E C01G 119.55(11) . . ?
C01N C01E C012 118.99(10) . . ?
C01N C01E C01G 121.45(10) . . ?
C022 C01F C01P 122.03(10) . . ?
C022 C01F C02A 117.80(11) . . ?
C02A C01F C01P 120.14(10) . . ?
C027 C01G C01E 121.25(11) . . ?
C02J C01G C01E 120.34(10) . . ?
C02J C01G C027 118.38(11) . . ?
C00V C01H C01B 121.98(10) . . ?
C00V C01H C01I 118.19(10) . . ?
C01I C01H C01B 119.79(10) . . ?
C01H C01I H01I 119.3 . . ?
C01W C01I C01H 121.46(11) . . ?
C01W C01I H01I 119.3 . . ?
C00X C01J H01J 120.2 . . ?
C02C C01J C00X 119.64(11) . . ?
C02C C01J H01J 120.2 . . ?
C00G C01K H01K 121.3 . . ?
C01O C01K C00G 117.34(10) . . ?
C01O C01K H01K 121.3 . . ?
C00Y C01L C00Q 118.49(10) . . ?
C00Y C01L C01D 119.09(10) . . ?
C01D C01L C00Q 122.36(10) . . ?
C00S C01M H01M 119.6 . . ?
C02K C01M C00S 120.88(11) . . ?
C02K C01M H01M 119.6 . . ?
C01E C01N H01N 119.4 . . ?
C01E C01N C01P 121.15(10) . . ?
C01P C01N H01N 119.4 . . ?
C01B C01O H01O 118.4 . . ?
C01K C01O C01B 123.20(10) . . ?
C01K C01O H01O 118.4 . . ?
C01C C01P C01F 121.37(10) . . ?
C01C C01P C01N 118.56(11) . . ?
C01N C01P C01F 120.07(10) . . ?
C00X C01Q H01Q 120.1 . . ?
C01V C01Q C00X 119.74(11) . . ?
C01V C01Q H01Q 120.1 . . ?
C01A C01R H01R 119.4 . . ?
C01W C01R C01A 121.29(10) . . ?
C01W C01R H01R 119.4 . . ?
C00I C01S H01S 119.4 . . ?
C02M C01S C00I 121.15(11) . . ?
C02M C01S H01S 119.4 . . ?
C028 C01T C01A 121.66(10) . . ?
C028 C01T C02E 117.83(12) . . ?
C02E C01T C01A 120.47(11) . . ?
C024 C01U C01W 120.84(11) . . ?
C02R C01U C01W 120.86(11) . . ?
C02R C01U C024 118.29(11) . . ?
C01Q C01V H01V 119.8 . . ?
C023 C01V C01Q 120.44(11) . . ?
C023 C01V H01V 119.8 . . ?
C01I C01W C01U 119.90(11) . . ?
C01R C01W C01I 119.00(11) . . ?
C01R C01W C01U 121.10(10) . . ?
C00I C01X H01X 119.4 . . ?
C02F C01X C00I 121.14(11) . . ?
C02F C01X H01X 119.4 . . ?
C011 C01Y H01Y 120.2 . . ?
C02P C01Y C011 119.62(11) . . ?
C02P C01Y H01Y 120.2 . . ?
C029 C01Z H01Z 120.2 . . ?
C029 C01Z C02H 119.69(11) . . ?
C02H C01Z H01Z 120.2 . . ?
C00Q C020 H020 119.7 . . ?
C02G C020 C00Q 120.67(11) . . ?
C02G C020 H020 119.7 . . ?
C02F C021 H021 120.2 . . ?
C02F C021 C02M 119.52(10) . . ?
C02M C021 H021 120.2 . . ?
C01F C022 H022 119.5 . . ?
C02T C022 C01F 120.97(11) . . ?
C02T C022 H022 119.5 . . ?
C01V C023 H023 120.2 . . ?
C01V C023 C02C 119.64(11) . . ?
C02C C023 H023 120.2 . . ?
C01U C024 H024 119.7 . . ?
C02S C024 C01U 120.66(13) . . ?
C02S C024 H024 119.7 . . ?
C017 C025 H025 119.5 . . ?
C029 C025 C017 121.04(12) . . ?
C029 C025 H025 119.5 . . ?
C00Q C026 H026 119.5 . . ?
C02L C026 C00Q 120.90(11) . . ?
C02L C026 H026 119.5 . . ?
C01G C027 H027 119.8 . . ?
C02O C027 C01G 120.47(12) . . ?
C02O C027 H027 119.8 . . ?
C01T C028 H028 119.5 . . ?
C02Y C028 C01T 121.06(12) . . ?
C02Y C028 H028 119.5 . . ?
C01Z C029 C025 119.89(11) . . ?
C01Z C029 H029 120.1 . . ?
C025 C029 H029 120.1 . . ?
C01F C02A H02A 119.4 . . ?
C02U C02A C01F 121.17(12) . . ?
C02U C02A H02A 119.4 . . ?
C017 C02B H02B 119.7 . . ?
C02H C02B C017 120.58(11) . . ?
C02H C02B H02B 119.7 . . ?
C01J C02C C023 120.48(12) . . ?
C01J C02C H02C 119.8 . . ?
C023 C02C H02C 119.8 . . ?
C02K C02D H02D 120.2 . . ?
C02N C02D H02D 120.2 . . ?
C02N C02D C02K 119.59(11) . . ?
C01T C02E H02E 119.5 . . ?
C030 C02E C01T 121.03(12) . . ?
C030 C02E H02E 119.5 . . ?
C01X C02F H02F 119.9 . . ?
C021 C02F C01X 120.12(11) . . ?
C021 C02F H02F 119.9 . . ?
C020 C02G H02G 119.7 . . ?
C02Q C02G C020 120.56(11) . . ?
C02Q C02G H02G 119.7 . . ?
C01Z C02H C02B 120.36(12) . . ?
C01Z C02H H02H 119.8 . . ?
C02B C02H H02H 119.8 . . ?
C00O C02I H02I 120.1 . . ?
C00O C02I C02P 119.89(11) . . ?
C02P C02I H02I 120.1 . . ?
C01G C02J H02J 119.6 . . ?
C02V C02J C01G 120.87(11) . . ?
C02V C02J H02J 119.6 . . ?
C01M C02K C02D 120.15(11) . . ?
C01M C02K H02K 119.9 . . ?
C02D C02K H02K 119.9 . . ?
C026 C02L H02L 119.9 . . ?
C02Q C02L C026 120.15(12) . . ?
C02Q C02L H02L 119.9 . . ?
C01S C02M C021 120.16(11) . . ?
C01S C02M H02M 119.9 . . ?
C021 C02M H02M 119.9 . . ?
C019 C02N H02N 119.9 . . ?
C02D C02N C019 120.21(11) . . ?
C02D C02N H02N 119.9 . . ?
C027 C02O H02O 119.8 . . ?
C02W C02O C027 120.49(11) . . ?
C02W C02O H02O 119.8 . . ?
C01Y C02P C02I 120.45(11) . . ?
C01Y C02P H02P 119.8 . . ?
C02I C02P H02P 119.8 . . ?
C02G C02Q C02L 119.43(11) . . ?
C02G C02Q H02Q 120.3 . . ?
C02L C02Q H02Q 120.3 . . ?
C01U C02R H02R 119.6 . . ?
C02Z C02R C01U 120.85(12) . . ?
C02Z C02R H02R 119.6 . . ?
C024 C02S H02S 119.8 . . ?
C02X C02S C024 120.42(12) . . ?
C02X C02S H02S 119.8 . . ?
C022 C02T H02T 119.9 . . ?
C031 C02T C022 120.28(12) . . ?
C031 C02T H02T 119.9 . . ?
C02A C02U H02U 119.9 . . ?
C031 C02U C02A 120.29(12) . . ?
C031 C02U H02U 119.9 . . ?
C02J C02V H02V 119.9 . . ?
C02W C02V C02J 120.19(12) . . ?
C02W C02V H02V 119.9 . . ?
C02O C02W C02V 119.58(12) . . ?
C02O C02W H02W 120.2 . . ?
C02V C02W H02W 120.2 . . ?
C02S C02X H02X 120.3 . . ?
C02S C02X C02Z 119.49(13) . . ?
C02Z C02X H02X 120.3 . . ?
C028 C02Y H02Y 119.9 . . ?
C028 C02Y C032 120.29(13) . . ?
C032 C02Y H02Y 119.9 . . ?
C02R C02Z C02X 120.28(14) . . ?
C02R C02Z H02Z 119.9 . . ?
C02X C02Z H02Z 119.9 . . ?
C02E C030 H030 119.8 . . ?
C032 C030 C02E 120.43(13) . . ?
C032 C030 H030 119.8 . . ?
C02T C031 H031 120.3 . . ?
C02U C031 C02T 119.49(13) . . ?
C02U C031 H031 120.3 . . ?
C02Y C032 H032 120.3 . . ?
C030 C032 C02Y 119.34(14) . . ?
C030 C032 H032 120.3 . . ?

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
N001 C008 C00N C015 -178.82(10) . . . . ?
N001 C00C C00P C009 179.92(11) . . . . ?
N001 C00X C01J C02C 177.89(10) . . . . ?
N001 C00X C01Q C01V -176.19(10) . . . . ?
N002 C00G C00M C00B 1.05(12) . . . . ?
N002 C00G C00M C00L -178.80(9) . . . . ?
N002 C00G C01K C01O -179.54(11) . . . . ?
N002 C00O C00W C011 -176.98(10) . . . . ?
N002 C00O C02I C02P 178.06(11) . . . . ?
C003 C006 C008 N001 -0.15(12) . . . . ?
C003 C006 C008 C00N 178.73(10) . . . . ?
C003 C006 C00E C00F 178.42(11) . . . . ?
C003 C00A C00R C005 178.68(9) . . . . ?
C003 C00A C00R C009 -0.06(15) . . . . ?
C003 C00C C00P C009 0.92(16) . . . . ?
C004 C00I C01S C02M 175.60(11) . . . . ?
C004 C00I C01X C02F -176.06(11) . . . . ?
C006 C003 C00A C00R -178.86(11) . . . . ?
C006 C003 C00C N001 -0.61(12) . . . . ?
C006 C003 C00C C00P 178.58(10) . . . . ?
C006 C008 C00N C015 2.55(16) . . . . ?
C006 C00E C00F C00Z -176.82(9) . . . . ?
C006 C00E C00F C015 2.78(15) . . . . ?
C007 C00B C00M C00G 177.58(12) . . . . ?
C007 C00B C00M C00L -2.6(2) . . . . ?
C007 C00B C014 N002 -179.13(9) . . . . ?
C007 C00B C014 C00K -0.32(16) . . . . ?
C008 N001 C00C C003 0.52(12) . . . . ?
C008 N001 C00C C00P -178.57(11) . . . . ?
C008 N001 C00X C01J 45.21(15) . . . . ?
C008 N001 C00X C01Q -136.07(11) . . . . ?
C008 C006 C00E C00F -1.16(15) . . . . ?
C008 C00N C015 C00F -0.85(16) . . . . ?
C00A C003 C006 C008 179.84(11) . . . . ?
C00A C003 C006 C00E 0.2(2) . . . . ?
C00A C003 C00C N001 179.91(9) . . . . ?
C00A C003 C00C C00P -0.90(16) . . . . ?
C00B C007 C018 C010 172.73(10) . . . . ?
C00B C007 C018 C016 -2.93(16) . . . . ?
C00C N001 C008 C006 -0.22(12) . . . . ?
C00C N001 C008 C00N -178.98(11) . . . . ?
C00C N001 C00X C01J -130.10(11) . . . . ?
C00C N001 C00X C01Q 48.62(15) . . . . ?
C00C C003 C006 C008 0.46(11) . . . . ?
C00C C003 C006 C00E -179.16(11) . . . . ?
C00C C003 C00A C00R 0.45(15) . . . . ?
C00D C004 C00I C01S -143.46(11) . . . . ?
C00D C004 C00I C01X 33.75(16) . . . . ?
C00D C004 C00U C00H 2.12(15) . . . . ?
C00D C005 C00R C009 22.13(15) . . . . ?
C00D C005 C00R C00A -156.60(10) . . . . ?
C00D C005 C013 C00H 1.34(15) . . . . ?
C00E C006 C008 N001 179.53(9) . . . . ?
C00E C006 C008 C00N -1.60(16) . . . . ?
C00E C00F C00Z C012 -158.58(10) . . . . ?
C00E C00F C00Z C01C 20.70(16) . . . . ?
C00E C00F C015 C00N -1.81(16) . . . . ?
C00F C00Z C012 C01E 179.48(10) . . . . ?
C00F C00Z C01C C01P -177.98(10) . . . . ?
C00G N002 C00O C00W -132.88(11) . . . . ?
C00G N002 C00O C02I 48.78(16) . . . . ?
C00G N002 C014 C00B 1.82(12) . . . . ?
C00G N002 C014 C00K -176.89(11) . . . . ?
C00G C01K C01O C01B -1.73(17) . . . . ?
C00H C00S C019 C02N 172.88(10) . . . . ?
C00H C00S C01M C02K -173.17(10) . . . . ?
C00I C004 C00D C005 173.65(10) . . . . ?
C00I C004 C00U C00H -173.65(10) . . . . ?
C00I C01S C02M C021 0.62(19) . . . . ?
C00I C01X C02F C021 0.4(2) . . . . ?
C00J C00T C00Y C01L 0.35(17) . . . . ?
C00J C00T C017 C025 37.80(17) . . . . ?
C00J C00T C017 C02B -137.67(12) . . . . ?
C00J C010 C018 C007 -151.40(11) . . . . ?
C00J C010 C018 C016 24.29(15) . . . . ?
C00J C010 C01D C01L -0.42(17) . . . . ?
C00K C016 C018 C007 2.66(17) . . . . ?
C00K C016 C018 C010 -173.22(11) . . . . ?
C00L C01B C01H C00V 25.45(16) . . . . ?
C00L C01B C01H C01I -152.54(11) . . . . ?
C00L C01B C01O C01K 1.05(17) . . . . ?
C00M C00B C014 N002 -1.15(12) . . . . ?
C00M C00B C014 C00K 177.66(10) . . . . ?
C00M C00G C01K C01O 0.67(17) . . . . ?
C00M C00L C01B C01H 179.07(10) . . . . ?
C00M C00L C01B C01O 0.73(16) . . . . ?
C00O N002 C00G C00M -179.35(10) . . . . ?
C00O N002 C00G C01K 0.84(19) . . . . ?
C00O N002 C014 C00B 179.50(10) . . . . ?
C00O N002 C014 C00K 0.78(18) . . . . ?
C00O C00W C011 C01Y -1.40(16) . . . . ?
C00O C02I C02P C01Y -0.79(19) . . . . ?
C00P C009 C00R C005 -178.67(10) . . . . ?
C00P C009 C00R C00A 0.10(16) . . . . ?
C00Q C020 C02G C02Q -0.36(18) . . . . ?
C00Q C026 C02L C02Q -0.52(18) . . . . ?
C00R C005 C00D C004 -178.11(9) . . . . ?
C00R C005 C013 C00H 179.84(9) . . . . ?
C00R C009 C00P C00C -0.53(16) . . . . ?
C00S C00H C00U C004 175.30(9) . . . . ?
C00S C00H C013 C005 -176.86(10) . . . . ?
C00S C019 C02N C02D 0.31(17) . . . . ?
C00S C01M C02K C02D 0.26(18) . . . . ?
C00T C00J C010 C018 -176.87(10) . . . . ?
C00T C00J C010 C01D 2.76(17) . . . . ?
C00T C00Y C01L C00Q 179.04(10) . . . . ?
C00T C00Y C01L C01D 1.88(17) . . . . ?
C00T C017 C025 C029 -173.72(11) . . . . ?
C00T C017 C02B C02H 173.35(11) . . . . ?
C00U C004 C00D C005 -2.14(15) . . . . ?
C00U C004 C00I C01S 32.21(15) . . . . ?
C00U C004 C00I C01X -150.58(11) . . . . ?
C00U C00H C00S C019 -124.30(11) . . . . ?
C00U C00H C00S C01M 49.69(14) . . . . ?
C00U C00H C013 C005 -1.36(15) . . . . ?
C00V C01A C01R C01W -0.06(16) . . . . ?
C00V C01A C01T C028 31.86(16) . . . . ?
C00V C01A C01T C02E -145.97(11) . . . . ?
C00V C01H C01I C01W -0.09(16) . . . . ?
C00W C00O C02I C02P -0.28(18) . . . . ?
C00W C011 C01Y C02P 0.34(17) . . . . ?
C00X N001 C008 C006 -176.18(10) . . . . ?
C00X N001 C008 C00N 5.06(18) . . . . ?
C00X N001 C00C C003 176.58(10) . . . . ?
C00X N001 C00C C00P -2.52(18) . . . . ?
C00X C01J C02C C023 -1.53(17) . . . . ?
C00X C01Q C01V C023 -1.91(17) . . . . ?
C00Y C00T C017 C025 -146.79(12) . . . . ?
C00Y C00T C017 C02B 37.73(17) . . . . ?
C00Z C00F C015 C00N 177.80(10) . . . . ?
C00Z C012 C01E C01G 179.65(10) . . . . ?
C00Z C012 C01E C01N -1.23(16) . . . . ?
C00Z C01C C01P C01F 177.45(10) . . . . ?
C00Z C01C C01P C01N -1.70(16) . . . . ?
C010 C00J C00T C00Y -2.73(17) . . . . ?
C010 C00J C00T C017 172.84(11) . . . . ?
C010 C01D C01L C00Q -178.88(10) . . . . ?
C010 C01D C01L C00Y -1.83(17) . . . . ?
C011 C01Y C02P C02I 0.76(19) . . . . ?
C012 C00Z C01C C01P 1.32(16) . . . . ?
C012 C01E C01G C027 -138.59(12) . . . . ?
C012 C01E C01G C02J 39.36(16) . . . . ?
C012 C01E C01N C01P 0.83(16) . . . . ?
C013 C005 C00D C004 0.44(15) . . . . ?
C013 C005 C00R C009 -156.36(10) . . . . ?
C013 C005 C00R C00A 24.91(15) . . . . ?
C013 C00H C00S C019 51.25(15) . . . . ?
C013 C00H C00S C01M -134.76(11) . . . . ?
C013 C00H C00U C004 -0.41(16) . . . . ?
C014 N002 C00G C00M -1.77(12) . . . . ?
C014 N002 C00G C01K 178.41(11) . . . . ?
C014 N002 C00O C00W 49.92(15) . . . . ?
C014 N002 C00O C02I -128.42(12) . . . . ?
C014 C00B C00M C00G 0.05(11) . . . . ?
C014 C00B C00M C00L 179.88(11) . . . . ?
C014 C00K C016 C018 -1.16(17) . . . . ?
C015 C00F C00Z C012 21.82(15) . . . . ?
C015 C00F C00Z C01C -158.89(10) . . . . ?
C016 C00K C014 N002 178.56(11) . . . . ?
C016 C00K C014 C00B -0.02(16) . . . . ?
C017 C00T C00Y C01L -175.08(11) . . . . ?
C017 C025 C029 C01Z 0.1(2) . . . . ?
C017 C02B C02H C01Z 0.77(19) . . . . ?
C018 C007 C00B C00M -175.45(11) . . . . ?
C018 C007 C00B C014 1.82(15) . . . . ?
C018 C010 C01D C01L 179.18(10) . . . . ?
C019 C00S C01M C02K 0.97(16) . . . . ?
C01A C00V C01H C01B -176.84(10) . . . . ?
C01A C00V C01H C01I 1.19(16) . . . . ?
C01A C01R C01W C01I 1.11(16) . . . . ?
C01A C01R C01W C01U -179.76(10) . . . . ?
C01A C01T C028 C02Y -177.05(12) . . . . ?
C01A C01T C02E C030 176.47(12) . . . . ?
C01B C00L C00M C00B 178.47(11) . . . . ?
C01B C00L C00M C00G -1.73(15) . . . . ?
C01B C01H C01I C01W 177.98(10) . . . . ?
C01C C00Z C012 C01E 0.17(16) . . . . ?
C01D C010 C018 C007 28.99(17) . . . . ?
C01D C010 C018 C016 -155.31(11) . . . . ?
C01E C01G C027 C02O 177.65(11) . . . . ?
C01E C01G C02J C02V -177.89(12) . . . . ?
C01E C01N C01P C01C 0.60(16) . . . . ?
C01E C01N C01P C01F -178.56(10) . . . . ?
C01F C022 C02T C031 0.4(2) . . . . ?
C01F C02A C02U C031 0.6(2) . . . . ?
C01G C01E C01N C01P 179.94(10) . . . . ?
C01G C027 C02O C02W 0.2(2) . . . . ?
C01G C02J C02V C02W 0.3(2) . . . . ?
C01H C00V C01A C01R -1.12(16) . . . . ?
C01H C00V C01A C01T 177.86(10) . . . . ?
C01H C01B C01O C01K -177.32(11) . . . . ?
C01H C01I C01W C01R -1.04(16) . . . . ?
C01H C01I C01W C01U 179.82(10) . . . . ?
C01J C00X C01Q C01V 2.54(16) . . . . ?
C01K C00G C00M C00B -179.12(10) . . . . ?
C01K C00G C00M C00L 1.03(16) . . . . ?
C01L C00Q C020 C02G 174.34(11) . . . . ?
C01L C00Q C026 C02L -173.94(11) . . . . ?
C01M C00S C019 C02N -1.26(16) . . . . ?
C01N C01E C01G C027 42.30(16) . . . . ?
C01N C01E C01G C02J -139.74(12) . . . . ?
C01O C01B C01H C00V -156.23(11) . . . . ?
C01O C01B C01H C01I 25.78(15) . . . . ?
C01P C01F C022 C02T -178.00(11) . . . . ?
C01P C01F C02A C02U 177.50(12) . . . . ?
C01Q C00X C01J C02C -0.83(16) . . . . ?
C01Q C01V C023 C02C -0.44(17) . . . . ?
C01R C01A C01T C028 -149.18(11) . . . . ?
C01R C01A C01T C02E 32.99(16) . . . . ?
C01S C00I C01X C02F 1.21(18) . . . . ?
C01T C01A C01R C01W -179.04(10) . . . . ?
C01T C028 C02Y C032 0.3(2) . . . . ?
C01T C02E C030 C032 0.9(2) . . . . ?
C01U C024 C02S C02X 0.2(2) . . . . ?
C01U C02R C02Z C02X 0.6(2) . . . . ?
C01V C023 C02C C01J 2.16(17) . . . . ?
C01W C01U C024 C02S 179.49(11) . . . . ?
C01W C01U C02R C02Z -179.89(12) . . . . ?
C01X C00I C01S C02M -1.72(18) . . . . ?
C020 C00Q C01L C00Y -135.83(12) . . . . ?
C020 C00Q C01L C01D 41.23(16) . . . . ?
C020 C00Q C026 C02L 2.02(17) . . . . ?
C020 C02G C02Q C02L 1.89(18) . . . . ?
C022 C01F C01P C01C 29.64(16) . . . . ?
C022 C01F C01P C01N -151.22(11) . . . . ?
C022 C01F C02A C02U -0.42(18) . . . . ?
C022 C02T C031 C02U -0.2(2) . . . . ?
C024 C01U C01W C01I -138.19(12) . . . . ?
C024 C01U C01W C01R 42.69(16) . . . . ?
C024 C01U C02R C02Z -0.7(2) . . . . ?
C024 C02S C02X C02Z -0.3(2) . . . . ?
C025 C017 C02B C02H -2.27(18) . . . . ?
C026 C00Q C01L C00Y 40.00(16) . . . . ?
C026 C00Q C01L C01D -142.93(11) . . . . ?
C026 C00Q C020 C02G -1.58(17) . . . . ?
C026 C02L C02Q C02G -1.45(18) . . . . ?
C027 C01G C02J C02V 0.13(19) . . . . ?
C027 C02O C02W C02V 0.2(2) . . . . ?
C028 C01T C02E C030 -1.44(19) . . . . ?
C028 C02Y C032 C030 -0.8(2) . . . . ?
C029 C01Z C02H C02B 1.2(2) . . . . ?
C02A C01F C01P C01C -148.18(11) . . . . ?
C02A C01F C01P C01N 30.95(16) . . . . ?
C02A C01F C022 C02T -0.12(18) . . . . ?
C02A C02U C031 C02T -0.3(2) . . . . ?
C02B C017 C025 C029 1.82(19) . . . . ?
C02E C01T C028 C02Y 0.83(18) . . . . ?
C02E C030 C032 C02Y 0.2(2) . . . . ?
C02F C021 C02M C01S 1.03(19) . . . . ?
C02H C01Z C029 C025 -1.7(2) . . . . ?
C02I C00O C00W C011 1.36(16) . . . . ?
C02J C01G C027 C02O -0.35(18) . . . . ?
C02J C02V C02W C02O -0.4(2) . . . . ?
C02K C02D C02N C019 0.94(18) . . . . ?
C02M C021 C02F C01X -1.53(19) . . . . ?
C02N C02D C02K C01M -1.22(19) . . . . ?
C02R C01U C01W C01I 40.99(16) . . . . ?
C02R C01U C01W C01R -138.13(13) . . . . ?
C02R C01U C024 C02S 0.30(18) . . . . ?
C02S C02X C02Z C02R -0.1(2) . . . . ?

_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 -0.917 0.000 0.000 232.2 47.9 ?
2 -0.935 0.500 0.500 185.5 20.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_exp_2243_auto
_database_code_depnum_ccdc_archive 'CCDC 2311137'
loop_
_audit_author_name
_audit_author_address
'Wang Xinjian'
;Southeast University
China
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H35 N3'
_chemical_formula_sum            'C56 H35 N3'
_chemical_formula_weight         749.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O'
_chemical_oxdiff_usercomment     2209286014-2
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1524(2)
_cell_length_b                   21.4405(3)
_cell_length_c                   27.9631(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.7180(10)
_cell_angle_gamma                90
_cell_volume                     8481.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37485
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5720
_cell_measurement_theta_min      3.1180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            62960
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    124.00 175.00   0.50    0.60    --  104.70  45.00 -90.00  102
  2  ω     85.00 125.00   0.50    0.60    --  104.70 115.00 -80.00   80
  3  ω     61.00  86.00   0.50    0.15    --   47.98 169.00  63.00   50
  4  ω    -23.00  27.00   0.50    0.15    --  -47.98  19.00  30.00  100
  5  ω    -54.00 -28.00   0.50    0.60    --  -99.00  61.00 120.00   52
  6  ω    -57.00 -31.00   0.50    0.60    --  -99.00  61.00  90.00   52
  7  ω    -66.00 -27.00   0.50    0.60    --  -99.00  61.00  60.00   78
  8  ω    -53.00 -16.00   0.50    0.15    --  -47.98 115.00 -80.00   74
  9  ω    -92.00 -67.00   0.50    0.60    --  -99.00 115.00 -80.00   50
 10  ω   -171.00-101.00   0.50    0.60    --  -99.00 -45.00  30.00  140
 11  ω   -163.00 -88.00   0.50    0.60    --  -99.00 -45.00-120.00  150
 12  ω     79.00 104.00   0.50    0.60    --  104.70 -77.00-180.00   50
 13  ω     34.00 107.00   0.50    0.60    --  104.70 -77.00-150.00  146
 14  ω     40.00  70.00   0.50    0.60    --  104.70 -61.00-120.00   60
 15  ω     37.00  73.00   0.50    0.60    --  104.70 -61.00 -90.00   72
 16  ω     35.00  64.00   0.50    0.60    --  104.70 -61.00 -30.00   58
 17  ω    -25.00  27.00   0.50    0.15    --   47.98 -19.00-180.00  104
 18  ω     35.00  60.00   0.50    0.60    --  104.70 -77.00-180.00   50
 19  ω     33.00 102.00   0.50    0.60    --  104.70-115.00-169.00  138
 20  ω     50.00 107.00   0.50    0.60    --  104.70-125.00-120.00  114
 21  ω     91.00 142.00   0.50    0.60    --  104.70-169.00  46.00  102
 22  ω     45.00  90.00   0.50    0.15    --   47.98-115.00-169.00   90
 23  ω    -98.00 -58.00   0.50    0.15    --  -47.98-169.00  46.00   80
 24  ω   -123.00 -97.00   0.50    0.60    --  -99.00-169.00  46.00   52
 25  ω   -119.00 -74.00   0.50    0.15    --  -47.98-125.00 -60.00   90
 26  ω   -116.00 -74.00   0.50    0.15    --  -47.98-125.00-120.00   84
 27  ω   -126.00-101.00   0.50    0.60    --  -99.00-115.00-169.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060815000
_diffrn_orient_matrix_UB_12      -0.0407075000
_diffrn_orient_matrix_UB_13      -0.0451979000
_diffrn_orient_matrix_UB_21      0.0175212000
_diffrn_orient_matrix_UB_22      -0.0579857000
_diffrn_orient_matrix_UB_23      0.0315443000
_diffrn_orient_matrix_UB_31      -0.1073458000
_diffrn_orient_matrix_UB_32      -0.0117873000
_diffrn_orient_matrix_UB_33      0.0009289000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13652
_reflns_number_total             14919
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         14919
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+5.5616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C01H-C0 \\sim C01H-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C0) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Sof(C0)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=
 Sof(C3)=Sof(H3)=1-FVAR(1)
 Sof(C8)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C11)=Sof(H11)=Sof(C10)=
 Sof(H10)=Sof(C9)=Sof(H9)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00F(H00F), C00H(H00H), C00R(H00R), C00T(H00T),
 C00Z(H00Z), C010(H010), C012(H012), C013(H013), C017(H017), C018(H018),
 C024(H024), C02X(H02X), C033(H033), C02M(H02M), C028(H028), C01B(H01B),
 C027(H027), C022(H022), C02F(H02F), C02C(H02C), C02A(H02A), C01E(H01E),
 C01Y(H01Y), C02E(H02E), C02G(H02G), C02D(H02D), C025(H025), C01J(H01J),
 C01U(H01U), C02J(H02J), C02I(H02I), C02L(H02L), C01V(H01V), C01M(H01M),
 C026(H026), C02R(H02R), C02Y(H02Y), C02Q(H02Q), C02B(H02B), C02H(H02H),
 C030(H030), C035(H035), C039(H039), C02T(H02T), C01P(H01P), C01Q(H01Q),
 C023(H023), C02K(H02K), C02W(H02W), C02Z(H02Z), C02S(H02S), C01S(H01S),
 C01X(H01X), C02N(H02N), C031(H031), C038(H038), C036(H036), C02P(H02P), C7(H7),
  C6(H6), C5(H5), C4(H4), C3(H3), C02O(H02O), C02U(H02U), C02V(H02V),
 C037(H037), C032(H032), C13(H13), C12(H12), C11(H11), C10(H10), C9(H9)
5.b Fitted hexagon refined as free rotating group:
 C01A(C024,C02X,C033,C02M,C028), C01D(C027,C022,C02F,C02C,C02A), C01G(C01Y,
 C02E,C02G,C02D,C025), C01K(C01U,C02J,C02I,C02L,C01V), C01N(C026,C02R,C02Y,C02Q,
 C02B), C01O(C02H,C030,C035,C039,C02T), C01R(C023,C02K,C02W,C02Z,C02S),
 C01Z(C02N,C031,C038,C036,C02P), C0(C7,C6,C5,C4,C3), C029(C02O,C02U,C02V,C037,
 C032), C8(C13,C12,C11,C10,C9)
;
_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
N002 N 0.34305(10) 0.58872(6) -0.08404(5) 0.0258(3) Uani 1 1 d . . . . .
N003 N 0.92468(10) 0.94696(6) 0.60699(5) 0.0254(3) Uani 1 1 d . . . . .
N005 N 0.26048(11) 0.16220(7) 0.12706(5) 0.0314(3) Uani 1 1 d . . . . .
N006 N 0.69311(11) 1.22589(7) 0.29398(6) 0.0341(3) Uani 1 1 d . . . . .
C007 C 0.35131(11) 0.42440(7) -0.00472(6) 0.0228(3) Uani 1 1 d . . . . .
C008 C 0.37499(11) 0.48238(7) 0.01460(6) 0.0218(3) Uani 1 1 d . . . . .
H008 H 0.392644 0.486072 0.047521 0.026 Uiso 1 1 calc R U . . .
N009 N 0.94988(13) 0.53168(7) 0.37683(6) 0.0412(4) Uani 1 1 d . . . . .
C00A C 0.37261(11) 0.53485(7) -0.01467(6) 0.0216(3) Uani 1 1 d . . . . .
C00C C 0.89432(11) 0.96152(7) 0.52718(6) 0.0225(3) Uani 1 1 d . . . . .
C00D C 0.87282(11) 0.99608(7) 0.48630(6) 0.0225(3) Uani 1 1 d . . . . .
H00D H 0.864061 0.975737 0.456312 0.027 Uiso 1 1 calc R U . . .
C00E C 0.90860(11) 0.99167(7) 0.57152(6) 0.0233(3) Uani 1 1 d . . . . .
C00F C 0.85427(11) 1.16029(7) 0.44091(6) 0.0234(3) Uani 1 1 d . . . . .
H00F H 0.893008 1.180536 0.464496 0.028 Uiso 1 1 calc R U . . .
C00G C 0.76192(11) 1.16460(7) 0.36699(6) 0.0233(3) Uani 1 1 d . . . . .
C00H C 0.40905(11) 0.63380(7) 0.03606(6) 0.0225(3) Uani 1 1 d . . . . .
H00H H 0.424898 0.612241 0.064878 0.027 Uiso 1 1 calc R U . . .
C00I C 0.86408(11) 1.06097(7) 0.48939(6) 0.0220(3) Uani 1 1 d . . . . .
C00J C 0.73931(11) 1.10076(7) 0.37172(6) 0.0237(3) Uani 1 1 d . . . . .
N00K N 0.56835(14) 0.85176(8) 0.23739(7) 0.0483(5) Uani 1 1 d . . . . .
C00L C 0.72384(12) 1.19901(7) 0.32645(6) 0.0258(3) Uani 1 1 d . . . . .
C00M C 0.41115(11) 0.69895(7) 0.03480(6) 0.0236(3) Uani 1 1 d . . . . .
C00N C 0.30548(11) 0.26265(7) 0.08137(6) 0.0243(3) Uani 1 1 d . . . . .
C00O C 0.92054(11) 0.88820(7) 0.58556(6) 0.0250(3) Uani 1 1 d . . . . .
C00P C 0.83163(11) 1.09734(7) 0.44697(6) 0.0229(3) Uani 1 1 d . . . . .
C00Q C 0.34824(11) 0.52923(7) -0.06371(6) 0.0243(3) Uani 1 1 d . . . . .
C00R C 0.33044(11) 0.41987(7) -0.05425(6) 0.0246(3) Uani 1 1 d . . . . .
H00R H 0.316738 0.379966 -0.067502 0.029 Uiso 1 1 calc R U . . .
C00S C 0.38368(11) 0.60079(7) -0.00505(6) 0.0226(3) Uani 1 1 d . . . . .
C00T C 0.36602(11) 0.30948(7) 0.01054(6) 0.0251(3) Uani 1 1 d . . . . .
H00T H 0.394398 0.305292 -0.019655 0.030 Uiso 1 1 calc R U . . .
C00U C 0.44346(11) 0.73404(7) 0.07787(6) 0.0232(3) Uani 1 1 d . . . . .
C00V C 0.27775(11) 0.32181(7) 0.09816(6) 0.0235(3) Uani 1 1 d . . . . .
C00W C 0.44075(12) 0.82554(7) 0.12937(6) 0.0256(3) Uani 1 1 d . . . . .
C00X C 0.90381(11) 0.89541(7) 0.53599(6) 0.0235(3) Uani 1 1 d . . . . .
C00Y C 0.54507(11) 0.73757(7) 0.14994(6) 0.0253(3) Uani 1 1 d . . . . .
C00Z C 0.77495(11) 1.06910(7) 0.41163(6) 0.0241(3) Uani 1 1 d . . . . .
H00Z H 0.759979 1.026158 0.414986 0.029 Uiso 1 1 calc R U . . .
C010 C 0.29810(11) 0.37366(7) 0.07031(6) 0.0238(3) Uani 1 1 d . . . . .
H010 H 0.282699 0.413919 0.081941 0.029 Uiso 1 1 calc R U . . .
C011 C 0.28040(11) 0.20705(8) 0.10729(6) 0.0256(3) Uani 1 1 d . . . . .
C012 C 0.88271(11) 1.09000(7) 0.53394(6) 0.0240(3) Uani 1 1 d . . . . .
H012 H 0.879283 1.134182 0.535824 0.029 Uiso 1 1 calc R U . . .
C013 C 0.90582(11) 1.05659(7) 0.57508(6) 0.0249(3) Uani 1 1 d . . . . .
H013 H 0.919268 1.077104 0.604616 0.030 Uiso 1 1 calc R U . . .
C014 C 0.36249(11) 0.63229(7) -0.04814(6) 0.0246(3) Uani 1 1 d . . . . .
C015 C 0.35161(11) 0.25637(7) 0.03781(6) 0.0258(3) Uani 1 1 d . . . . .
C016 C 0.34019(11) 0.36882(7) 0.02602(6) 0.0226(3) Uani 1 1 d . . . . .
C017 C 0.51276(11) 0.70793(7) 0.10853(6) 0.0244(3) Uani 1 1 d . . . . .
H017 H 0.538594 0.668476 0.100665 0.029 Uiso 1 1 calc R U . . .
C018 C 0.32910(11) 0.47114(8) -0.08434(6) 0.0253(3) Uani 1 1 d . . . . .
H018 H 0.315684 0.466960 -0.117675 0.030 Uiso 1 1 calc R U . . .
C019 C 0.82162(11) 1.19406(7) 0.40128(6) 0.0235(3) Uani 1 1 d . . . . .
C01A C 0.94743(8) 0.95917(5) 0.65595(3) 0.0271(4) Uani 1 1 d G . . . .
C024 C 1.03083(7) 0.93526(5) 0.67605(4) 0.0345(4) Uani 1 1 d G . . . .
H024 H 1.073112 0.912685 0.656766 0.041 Uiso 1 1 calc R U . . .
C02X C 1.05238(8) 0.94440(6) 0.72437(4) 0.0464(5) Uani 1 1 d G . . . .
H02X H 1.109378 0.928057 0.738107 0.056 Uiso 1 1 calc R U . . .
C033 C 0.99052(10) 0.97743(6) 0.75258(3) 0.0496(5) Uani 1 1 d G . . . .
H033 H 1.005240 0.983672 0.785607 0.060 Uiso 1 1 calc R U . . .
C02M C 0.90711(9) 1.00134(6) 0.73248(4) 0.0425(5) Uani 1 1 d G . . . .
H02M H 0.864836 1.023915 0.751767 0.051 Uiso 1 1 calc R U . . .
C028 C 0.88557(7) 0.99221(5) 0.68416(4) 0.0325(4) Uani 1 1 d G . . . .
H028 H 0.828569 1.008544 0.670426 0.039 Uiso 1 1 calc R U . . .
C01B C 0.40858(11) 0.79301(7) 0.08911(6) 0.0248(3) Uani 1 1 d . . . . .
H01B H 0.361546 0.811386 0.068662 0.030 Uiso 1 1 calc R U . . .
C2 C 0.50859(12) 0.79722(7) 0.15991(6) 0.0259(3) Uani 1 1 d . . . . .
C01D C 0.61240(7) 0.70494(5) 0.18396(3) 0.0269(4) Uani 1 1 d G . . . .
C027 C 0.58523(6) 0.69373(5) 0.23054(4) 0.0310(4) Uani 1 1 d G . . . .
H027 H 0.525737 0.708199 0.240827 0.037 Uiso 1 1 calc R U . . .
C022 C 0.64512(8) 0.66136(6) 0.26206(3) 0.0335(4) Uani 1 1 d G . . . .
H022 H 0.626547 0.653707 0.293893 0.040 Uiso 1 1 calc R U . . .
C02F C 0.73217(7) 0.64020(6) 0.24700(4) 0.0375(4) Uani 1 1 d G . . . .
H02F H 0.773094 0.618077 0.268546 0.045 Uiso 1 1 calc R U . . .
C02C C 0.75934(6) 0.65140(6) 0.20042(4) 0.0383(4) Uani 1 1 d G . . . .
H02C H 0.818831 0.636938 0.190132 0.046 Uiso 1 1 calc R U . . .
C02A C 0.69945(8) 0.68377(5) 0.16890(3) 0.0326(4) Uani 1 1 d G . . . .
H02A H 0.718021 0.691430 0.137064 0.039 Uiso 1 1 calc R U . . .
C01E C 0.36321(12) 0.69768(8) -0.04995(6) 0.0276(4) Uani 1 1 d . . . . .
H01E H 0.347883 0.719343 -0.078786 0.033 Uiso 1 1 calc R U . . .
C01F C 0.91032(11) 0.78377(7) 0.52620(6) 0.0268(4) Uani 1 1 d . . . . .
C01G C 0.40284(7) 0.88928(4) 0.14019(4) 0.0275(4) Uani 1 1 d G . . . .
C01Y C 0.30572(7) 0.89777(4) 0.14255(4) 0.0302(4) Uani 1 1 d G . . . .
H01Y H 0.264224 0.863304 0.138028 0.036 Uiso 1 1 calc R U . . .
C02E C 0.26932(6) 0.95669(5) 0.15153(5) 0.0355(4) Uani 1 1 d G . . . .
H02E H 0.202945 0.962493 0.153146 0.043 Uiso 1 1 calc R U . . .
C02G C 0.33004(8) 1.00712(4) 0.15815(5) 0.0381(4) Uani 1 1 d G . . . .
H02G H 0.305159 1.047387 0.164285 0.046 Uiso 1 1 calc R U . . .
C02D C 0.42716(8) 0.99863(4) 0.15578(5) 0.0384(4) Uani 1 1 d G . . . .
H02D H 0.468652 1.033092 0.160305 0.046 Uiso 1 1 calc R U . . .
C025 C 0.46356(6) 0.93971(5) 0.14680(5) 0.0339(4) Uani 1 1 d G . . . .
H025 H 0.529934 0.933903 0.145186 0.041 Uiso 1 1 calc R U . . .
C01H C 0.96803(12) 0.68229(8) 0.42052(7) 0.0294(4) Uani 1 1 d D . . . .
C01I C 0.92875(12) 0.62489(8) 0.43429(6) 0.0288(4) Uani 1 1 d . . . . .
C01J C 0.38696(12) 0.72947(7) -0.00835(6) 0.0269(4) Uani 1 1 d . . . . .
H01J H 0.386953 0.773770 -0.008921 0.032 Uiso 1 1 calc R U . . .
C01K C 0.85667(8) 1.25936(4) 0.39508(4) 0.0253(3) Uani 1 1 d G . . . .
C01U C 0.86020(8) 1.29968(5) 0.43402(3) 0.0296(4) Uani 1 1 d G . . . .
H01U H 0.834834 1.287129 0.463584 0.035 Uiso 1 1 calc R U . . .
C02J C 0.90084(9) 1.35835(4) 0.42970(4) 0.0367(4) Uani 1 1 d G . . . .
H02J H 0.903252 1.385903 0.456318 0.044 Uiso 1 1 calc R U . . .
C02I C 0.93795(9) 1.37671(4) 0.38645(4) 0.0396(5) Uani 1 1 d G . . . .
H02I H 0.965730 1.416811 0.383496 0.048 Uiso 1 1 calc R U . . .
C02L C 0.93443(8) 1.33640(5) 0.34750(3) 0.0373(4) Uani 1 1 d G . . . .
H02L H 0.959791 1.348944 0.317940 0.045 Uiso 1 1 calc R U . . .
C01V C 0.89379(8) 1.27772(4) 0.35182(3) 0.0301(4) Uani 1 1 d G . . . .
H01V H 0.891374 1.250170 0.325205 0.036 Uiso 1 1 calc R U . . .
C01L C 0.91546(11) 0.72826(8) 0.49463(6) 0.0280(4) Uani 1 1 d . . . . .
C01M C 0.89982(11) 0.84317(7) 0.50654(6) 0.0251(3) Uani 1 1 d . . . . .
H01M H 0.889916 0.847976 0.472994 0.030 Uiso 1 1 calc R U . . .
C01N C 0.22334(7) 0.32991(5) 0.14308(3) 0.0269(4) Uani 1 1 d G . . . .
C026 C 0.14282(8) 0.36706(5) 0.14186(3) 0.0326(4) Uani 1 1 d G . . . .
H026 H 0.122378 0.386432 0.112798 0.039 Uiso 1 1 calc R U . . .
C02R C 0.09219(7) 0.37586(6) 0.18316(4) 0.0416(5) Uani 1 1 d G . . . .
H02R H 0.037153 0.401247 0.182320 0.050 Uiso 1 1 calc R U . . .
C02Y C 0.12209(9) 0.34751(6) 0.22568(3) 0.0464(5) Uani 1 1 d G . . . .
H02Y H 0.087493 0.353523 0.253901 0.056 Uiso 1 1 calc R U . . .
C02Q C 0.20262(9) 0.31036(6) 0.22690(3) 0.0411(5) Uani 1 1 d G . . . .
H02Q H 0.223059 0.290984 0.255961 0.049 Uiso 1 1 calc R U . . .
C02B C 0.25325(7) 0.30156(5) 0.18560(4) 0.0326(4) Uani 1 1 d G . . . .
H02B H 0.308285 0.276168 0.186440 0.039 Uiso 1 1 calc R U . . .
C01O C 0.31579(8) 0.60195(5) -0.13254(3) 0.0306(4) Uani 1 1 d G . . . .
C02H C 0.36259(8) 0.57322(6) -0.16958(4) 0.0383(4) Uani 1 1 d G . . . .
H02H H 0.412981 0.545067 -0.162600 0.046 Uiso 1 1 calc R U . . .
C030 C 0.33567(10) 0.58567(7) -0.21683(3) 0.0503(6) Uani 1 1 d G . . . .
H030 H 0.367663 0.566029 -0.242146 0.060 Uiso 1 1 calc R U . . .
C035 C 0.26195(10) 0.62685(7) -0.22705(3) 0.0548(6) Uani 1 1 d G . . . .
H035 H 0.243554 0.635365 -0.259341 0.066 Uiso 1 1 calc R U . . .
C039 C 0.21515(9) 0.65559(6) -0.19001(4) 0.0494(5) Uani 1 1 d G . . . .
H039 H 0.164761 0.683737 -0.196990 0.059 Uiso 1 1 calc R U . . .
C02T C 0.24207(8) 0.64314(5) -0.14276(4) 0.0366(4) Uani 1 1 d G . . . .
H02T H 0.210078 0.662775 -0.117443 0.044 Uiso 1 1 calc R U . . .
C01P C 0.92819(12) 0.82895(8) 0.60625(6) 0.0280(4) Uani 1 1 d . . . . .
H01P H 0.937599 0.823998 0.639815 0.034 Uiso 1 1 calc R U . . .
C01Q C 0.92159(11) 0.77774(8) 0.57612(7) 0.0280(4) Uani 1 1 d . . . . .
H01Q H 0.924785 0.737135 0.589666 0.034 Uiso 1 1 calc R U . . .
C01R C 0.67970(7) 1.06499(5) 0.33610(4) 0.0274(4) Uani 1 1 d G . . . .
C023 C 0.59327(7) 1.08712(4) 0.31831(4) 0.0308(4) Uani 1 1 d G . . . .
H023 H 0.571535 1.127154 0.327523 0.037 Uiso 1 1 calc R U . . .
C02K C 0.53866(7) 1.05067(5) 0.28704(5) 0.0383(4) Uani 1 1 d G . . . .
H02K H 0.479590 1.065798 0.274885 0.046 Uiso 1 1 calc R U . . .
C02W C 0.57046(8) 0.99210(5) 0.27357(5) 0.0452(5) Uani 1 1 d G . . . .
H02W H 0.533135 0.967188 0.252196 0.054 Uiso 1 1 calc R U . . .
C02Z C 0.65689(9) 0.96997(4) 0.29136(5) 0.0492(6) Uani 1 1 d G . . . .
H02Z H 0.678624 0.929935 0.282146 0.059 Uiso 1 1 calc R U . . .
C02S C 0.71150(7) 1.00642(5) 0.32263(5) 0.0397(5) Uani 1 1 d G . . . .
H02S H 0.770570 0.991291 0.334785 0.048 Uiso 1 1 calc R U . . .
C01S C 0.95997(12) 0.73290(8) 0.45085(7) 0.0300(4) Uani 1 1 d . . . . .
H01S H 0.985437 0.771940 0.441625 0.036 Uiso 1 1 calc R U . . .
C01T C 0.88319(12) 0.61874(8) 0.47796(6) 0.0298(4) Uani 1 1 d . . . . .
C1 C 0.54091(13) 0.82816(8) 0.20286(7) 0.0325(4) Uani 1 1 d . . . . .
C01X C 0.87865(12) 0.67056(8) 0.50779(7) 0.0299(4) Uani 1 1 d . . . . .
H01X H 0.849766 0.666560 0.537868 0.036 Uiso 1 1 calc R U . . .
C01Z C 0.38546(8) 0.19481(4) 0.01989(4) 0.0319(4) Uani 1 1 d G . . . .
C02N C 0.44197(9) 0.15654(5) 0.04889(4) 0.0393(5) Uani 1 1 d G . . . .
H02N H 0.456693 0.168354 0.081002 0.047 Uiso 1 1 calc R U . . .
C031 C 0.47694(9) 0.10097(5) 0.03092(5) 0.0526(6) Uani 1 1 d G . . . .
H031 H 0.515569 0.074806 0.050742 0.063 Uiso 1 1 calc R U . . .
C038 C 0.45540(11) 0.08367(5) -0.01606(5) 0.0613(7) Uani 1 1 d G . . . .
H038 H 0.479305 0.045695 -0.028344 0.074 Uiso 1 1 calc R U . . .
C036 C 0.39889(11) 0.12195(6) -0.04506(4) 0.0550(6) Uani 1 1 d G . . . .
H036 H 0.384166 0.110133 -0.077170 0.066 Uiso 1 1 calc R U . . .
C02P C 0.36391(9) 0.17752(5) -0.02709(4) 0.0401(5) Uani 1 1 d G . . . .
H02P H 0.325289 0.203682 -0.046910 0.048 Uiso 1 1 calc R U . . .
C020 C 0.93891(13) 0.57240(8) 0.40275(7) 0.0329(4) Uani 1 1 d . . . . .
C0 C 1.0183(4) 0.6870(2) 0.3690(2) 0.031(2) Uani 0.346(10) 1 d DG U P A 2
C7 C 1.1080(4) 0.6621(4) 0.3634(2) 0.044(2) Uani 0.346(10) 1 d G U P A 2
H7 H 1.140872 0.643654 0.389899 0.052 Uiso 0.346(10) 1 calc R U P A 2
C6 C 1.1495(4) 0.6642(4) 0.3190(3) 0.045(2) Uani 0.346(10) 1 d G U P A 2
H6 H 1.210767 0.647142 0.315162 0.054 Uiso 0.346(10) 1 calc R U P A 2
C5 C 1.1013(4) 0.6911(3) 0.28018(19) 0.0377(19) Uani 0.346(10) 1 d G U P A 2
H5 H 1.129703 0.692562 0.249838 0.045 Uiso 0.346(10) 1 calc R U P A 2
C4 C 1.0117(4) 0.7161(4) 0.2858(2) 0.039(2) Uani 0.346(10) 1 d G U P A 2
H4 H 0.978745 0.734493 0.259250 0.047 Uiso 0.346(10) 1 calc R U P A 2
C3 C 0.9701(4) 0.7140(4) 0.3302(2) 0.035(2) Uani 0.346(10) 1 d G U P A 2
H3 H 0.908849 0.731006 0.333986 0.042 Uiso 0.346(10) 1 calc R U P A 2
C029 C 0.83766(9) 0.55872(5) 0.49199(4) 0.0329(4) Uani 1 1 d G . . . .
C02O C 0.76775(9) 0.53231(5) 0.46247(4) 0.0361(4) Uani 1 1 d G . . . .
H02O H 0.750163 0.551747 0.432992 0.043 Uiso 1 1 calc R U . . .
C02U C 0.72358(8) 0.47748(5) 0.47606(4) 0.0400(5) Uani 1 1 d G . . . .
H02U H 0.675794 0.459430 0.455883 0.048 Uiso 1 1 calc R U . . .
C02V C 0.74931(10) 0.44904(5) 0.51919(5) 0.0462(5) Uani 1 1 d G . . . .
H02V H 0.719116 0.411563 0.528480 0.055 Uiso 1 1 calc R U . . .
C037 C 0.81922(11) 0.47545(6) 0.54871(4) 0.0550(6) Uani 1 1 d G . . . .
H037 H 0.836808 0.456011 0.578186 0.066 Uiso 1 1 calc R U . . .
C032 C 0.86340(9) 0.53028(6) 0.53512(4) 0.0491(5) Uani 1 1 d G . . . .
H032 H 0.911178 0.548328 0.555295 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0188(2) 0.68816(13) 0.37734(14) 0.0324(13) Uani 0.654(10) 1 d DG . P A 1
C13 C 1.1169(2) 0.6919(2) 0.37996(16) 0.0544(12) Uani 0.654(10) 1 d G . P A 1
H13 H 1.149240 0.691712 0.410229 0.065 Uiso 0.654(10) 1 calc R U P A 1
C12 C 1.1677(2) 0.6958(3) 0.33828(19) 0.0685(16) Uani 0.654(10) 1 d G . P A 1
H12 H 1.234743 0.698279 0.340068 0.082 Uiso 0.654(10) 1 calc R U P A 1
C11 C 1.1204(3) 0.69597(17) 0.29399(16) 0.0663(19) Uani 0.654(10) 1 d G . P A 1
H11 H 1.155142 0.698632 0.265505 0.080 Uiso 0.654(10) 1 calc R U P A 1
C10 C 1.0224(3) 0.6923(2) 0.29137(14) 0.0517(14) Uani 0.654(10) 1 d G . P A 1
H10 H 0.990036 0.692418 0.261103 0.062 Uiso 0.654(10) 1 calc R U P A 1
C9 C 0.9716(2) 0.6884(2) 0.33305(16) 0.0414(11) Uani 0.654(10) 1 d G . P A 1
H9 H 0.904530 0.685851 0.331263 0.050 Uiso 0.654(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
N002 C00Q 1.397(2) . ?
N002 C014 1.393(2) . ?
N002 C01O 1.4275(16) . ?
N003 C00E 1.393(2) . ?
N003 C00O 1.396(2) . ?
N003 C01A 1.4214(16) . ?
N005 C011 1.149(2) . ?
N006 C00L 1.150(2) . ?
C007 C008 1.392(2) . ?
C007 C00R 1.411(2) . ?
C007 C016 1.481(2) . ?
C008 H008 0.9500 . ?
C008 C00A 1.391(2) . ?
N009 C020 1.148(2) . ?
C00A C00Q 1.409(2) . ?
C00A C00S 1.447(2) . ?
C00C C00D 1.388(2) . ?
C00C C00E 1.407(2) . ?
C00C C00X 1.444(2) . ?
C00D H00D 0.9500 . ?
C00D C00I 1.400(2) . ?
C00E C013 1.396(2) . ?
C00F H00F 0.9500 . ?
C00F C00P 1.399(2) . ?
C00F C019 1.391(2) . ?
C00G C00J 1.413(2) . ?
C00G C00L 1.443(2) . ?
C00G C019 1.408(2) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.398(2) . ?
C00H C00S 1.388(2) . ?
C00I C00P 1.481(2) . ?
C00I C012 1.410(2) . ?
C00J C00Z 1.388(2) . ?
C00J C01R 1.4971(18) . ?
N00K C1 1.148(2) . ?
C00M C00U 1.481(2) . ?
C00M C01J 1.406(2) . ?
C00N C00V 1.412(2) . ?
C00N C011 1.445(2) . ?
C00N C015 1.406(2) . ?
C00O C00X 1.408(2) . ?
C00O C01P 1.399(2) . ?
C00P C00Z 1.393(2) . ?
C00Q C018 1.396(2) . ?
C00R H00R 0.9500 . ?
C00R C018 1.384(2) . ?
C00S C014 1.406(2) . ?
C00T H00T 0.9500 . ?
C00T C015 1.389(2) . ?
C00T C016 1.396(2) . ?
C00U C017 1.400(2) . ?
C00U C01B 1.396(2) . ?
C00V C010 1.393(2) . ?
C00V C01N 1.5031(18) . ?
C00W C01B 1.390(2) . ?
C00W C2 1.404(2) . ?
C00W C01G 1.5021(17) . ?
C00X C01M 1.390(2) . ?
C00Y C017 1.386(2) . ?
C00Y C2 1.410(2) . ?
C00Y C01D 1.4992(18) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C016 1.394(2) . ?
C012 H012 0.9500 . ?
C012 C013 1.386(2) . ?
C013 H013 0.9500 . ?
C014 C01E 1.403(2) . ?
C015 C01Z 1.4956(17) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 C01K 1.4972(17) . ?
C01A C024 1.3900 . ?
C01A C028 1.3900 . ?
C024 H024 0.9500 . ?
C024 C02X 1.3900 . ?
C02X H02X 0.9500 . ?
C02X C033 1.3900 . ?
C033 H033 0.9500 . ?
C033 C02M 1.3900 . ?
C02M H02M 0.9500 . ?
C02M C028 1.3900 . ?
C028 H028 0.9500 . ?
C01B H01B 0.9500 . ?
C2 C1 1.435(2) . ?
C01D C027 1.3900 . ?
C01D C02A 1.3900 . ?
C027 H027 0.9500 . ?
C027 C022 1.3900 . ?
C022 H022 0.9500 . ?
C022 C02F 1.3900 . ?
C02F H02F 0.9500 . ?
C02F C02C 1.3900 . ?
C02C H02C 0.9500 . ?
C02C C02A 1.3900 . ?
C02A H02A 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01J 1.381(2) . ?
C01F C01L 1.485(2) . ?
C01F C01M 1.393(2) . ?
C01F C01Q 1.406(3) . ?
C01G C01Y 1.3900 . ?
C01G C025 1.3900 . ?
C01Y H01Y 0.9500 . ?
C01Y C02E 1.3900 . ?
C02E H02E 0.9500 . ?
C02E C02G 1.3900 . ?
C02G H02G 0.9500 . ?
C02G C02D 1.3900 . ?
C02D H02D 0.9500 . ?
C02D C025 1.3900 . ?
C025 H025 0.9500 . ?
C01H C01I 1.409(2) . ?
C01H C01S 1.384(2) . ?
C01H C0 1.630(5) . ?
C01H C8 1.429(3) . ?
C01I C01T 1.404(3) . ?
C01I C020 1.440(3) . ?
C01J H01J 0.9500 . ?
C01K C01U 1.3900 . ?
C01K C01V 1.3900 . ?
C01U H01U 0.9500 . ?
C01U C02J 1.3900 . ?
C02J H02J 0.9500 . ?
C02J C02I 1.3900 . ?
C02I H02I 0.9500 . ?
C02I C02L 1.3900 . ?
C02L H02L 0.9500 . ?
C02L C01V 1.3900 . ?
C01V H01V 0.9500 . ?
C01L C01S 1.397(3) . ?
C01L C01X 1.396(2) . ?
C01M H01M 0.9500 . ?
C01N C026 1.3900 . ?
C01N C02B 1.3900 . ?
C026 H026 0.9500 . ?
C026 C02R 1.3900 . ?
C02R H02R 0.9500 . ?
C02R C02Y 1.3900 . ?
C02Y H02Y 0.9500 . ?
C02Y C02Q 1.3900 . ?
C02Q H02Q 0.9500 . ?
C02Q C02B 1.3900 . ?
C02B H02B 0.9500 . ?
C01O C02H 1.3900 . ?
C01O C02T 1.3900 . ?
C02H H02H 0.9500 . ?
C02H C030 1.3900 . ?
C030 H030 0.9500 . ?
C030 C035 1.3900 . ?
C035 H035 0.9500 . ?
C035 C039 1.3900 . ?
C039 H039 0.9500 . ?
C039 C02T 1.3900 . ?
C02T H02T 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Q 1.385(2) . ?
C01Q H01Q 0.9500 . ?
C01R C023 1.3900 . ?
C01R C02S 1.3900 . ?
C023 H023 0.9500 . ?
C023 C02K 1.3900 . ?
C02K H02K 0.9500 . ?
C02K C02W 1.3900 . ?
C02W H02W 0.9500 . ?
C02W C02Z 1.3900 . ?
C02Z H02Z 0.9500 . ?
C02Z C02S 1.3900 . ?
C02S H02S 0.9500 . ?
C01S H01S 0.9500 . ?
C01T C01X 1.392(2) . ?
C01T C029 1.4968(18) . ?
C01X H01X 0.9500 . ?
C01Z C02N 1.3900 . ?
C01Z C02P 1.3900 . ?
C02N H02N 0.9500 . ?
C02N C031 1.3900 . ?
C031 H031 0.9500 . ?
C031 C038 1.3900 . ?
C038 H038 0.9500 . ?
C038 C036 1.3900 . ?
C036 H036 0.9500 . ?
C036 C02P 1.3900 . ?
C02P H02P 0.9500 . ?
C0 C7 1.3900 . ?
C0 C3 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C029 C02O 1.3900 . ?
C029 C032 1.3900 . ?
C02O H02O 0.9500 . ?
C02O C02U 1.3900 . ?
C02U H02U 0.9500 . ?
C02U C02V 1.3900 . ?
C02V H02V 0.9500 . ?
C02V C037 1.3900 . ?
C037 H037 0.9500 . ?
C037 C032 1.3900 . ?
C032 H032 0.9500 . ?
C8 C13 1.3900 . ?
C8 C9 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?

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
C00Q N002 C01O 125.25(13) . . ?
C014 N002 C00Q 108.20(13) . . ?
C014 N002 C01O 126.41(13) . . ?
C00E N003 C00O 108.16(13) . . ?
C00E N003 C01A 125.90(13) . . ?
C00O N003 C01A 125.82(13) . . ?
C008 C007 C00R 118.90(15) . . ?
C008 C007 C016 121.46(15) . . ?
C00R C007 C016 119.46(14) . . ?
C007 C008 H008 120.2 . . ?
C00A C008 C007 119.51(15) . . ?
C00A C008 H008 120.2 . . ?
C008 C00A C00Q 120.28(14) . . ?
C008 C00A C00S 132.88(15) . . ?
C00Q C00A C00S 106.65(14) . . ?
C00D C00C C00E 120.15(14) . . ?
C00D C00C C00X 132.93(15) . . ?
C00E C00C C00X 106.89(14) . . ?
C00C C00D H00D 120.1 . . ?
C00C C00D C00I 119.81(15) . . ?
C00I C00D H00D 120.1 . . ?
N003 C00E C00C 109.09(14) . . ?
N003 C00E C013 129.77(15) . . ?
C013 C00E C00C 121.15(15) . . ?
C00P C00F H00F 119.1 . . ?
C019 C00F H00F 119.1 . . ?
C019 C00F C00P 121.81(15) . . ?
C00J C00G C00L 119.24(15) . . ?
C019 C00G C00J 120.24(15) . . ?
C019 C00G C00L 120.52(14) . . ?
C00M C00H H00H 120.2 . . ?
C00S C00H H00H 120.2 . . ?
C00S C00H C00M 119.60(15) . . ?
C00D C00I C00P 119.98(15) . . ?
C00D C00I C012 118.61(15) . . ?
C012 C00I C00P 121.35(14) . . ?
C00G C00J C01R 123.97(14) . . ?
C00Z C00J C00G 118.11(15) . . ?
C00Z C00J C01R 117.92(13) . . ?
N006 C00L C00G 179.33(19) . . ?
C00H C00M C00U 119.58(15) . . ?
C00H C00M C01J 118.81(15) . . ?
C01J C00M C00U 121.53(14) . . ?
C00V C00N C011 119.95(15) . . ?
C015 C00N C00V 121.00(15) . . ?
C015 C00N C011 118.90(14) . . ?
N003 C00O C00X 109.10(14) . . ?
N003 C00O C01P 129.83(16) . . ?
C01P C00O C00X 121.05(15) . . ?
C00F C00P C00I 122.59(15) . . ?
C00Z C00P C00F 117.56(15) . . ?
C00Z C00P C00I 119.84(14) . . ?
N002 C00Q C00A 109.03(14) . . ?
C018 C00Q N002 129.74(15) . . ?
C018 C00Q C00A 121.15(15) . . ?
C007 C00R H00R 118.6 . . ?
C018 C00R C007 122.73(15) . . ?
C018 C00R H00R 118.6 . . ?
C00H C00S C00A 132.54(15) . . ?
C00H C00S C014 120.54(14) . . ?
C014 C00S C00A 106.92(14) . . ?
C015 C00T H00T 118.9 . . ?
C015 C00T C016 122.19(15) . . ?
C016 C00T H00T 118.9 . . ?
C017 C00U C00M 119.23(14) . . ?
C01B C00U C00M 122.72(15) . . ?
C01B C00U C017 118.04(15) . . ?
C00N C00V C01N 122.42(14) . . ?
C010 C00V C00N 117.84(15) . . ?
C010 C00V C01N 119.66(13) . . ?
C01B C00W C2 118.51(15) . . ?
C01B C00W C01G 120.63(14) . . ?
C2 C00W C01G 120.86(14) . . ?
C00O C00X C00C 106.73(14) . . ?
C01M C00X C00C 133.45(16) . . ?
C01M C00X C00O 119.82(15) . . ?
C017 C00Y C2 117.85(15) . . ?
C017 C00Y C01D 120.24(14) . . ?
C2 C00Y C01D 121.82(14) . . ?
C00J C00Z C00P 123.06(15) . . ?
C00J C00Z H00Z 118.5 . . ?
C00P C00Z H00Z 118.5 . . ?
C00V C010 H010 118.7 . . ?
C00V C010 C016 122.57(15) . . ?
C016 C010 H010 118.7 . . ?
N005 C011 C00N 178.64(18) . . ?
C00I C012 H012 118.7 . . ?
C013 C012 C00I 122.55(15) . . ?
C013 C012 H012 118.7 . . ?
C00E C013 H013 121.2 . . ?
C012 C013 C00E 117.56(15) . . ?
C012 C013 H013 121.2 . . ?
N002 C014 C00S 109.15(14) . . ?
N002 C014 C01E 130.23(15) . . ?
C01E C014 C00S 120.62(15) . . ?
C00N C015 C01Z 122.44(14) . . ?
C00T C015 C00N 118.49(14) . . ?
C00T C015 C01Z 119.07(14) . . ?
C00T C016 C007 121.34(14) . . ?
C010 C016 C007 120.76(14) . . ?
C010 C016 C00T 117.79(15) . . ?
C00U C017 H017 118.8 . . ?
C00Y C017 C00U 122.39(15) . . ?
C00Y C017 H017 118.8 . . ?
C00Q C018 H018 121.3 . . ?
C00R C018 C00Q 117.30(15) . . ?
C00R C018 H018 121.3 . . ?
C00F C019 C00G 119.15(14) . . ?
C00F C019 C01K 118.41(14) . . ?
C00G C019 C01K 122.32(14) . . ?
C024 C01A N003 119.12(9) . . ?
C024 C01A C028 120.0 . . ?
C028 C01A N003 120.82(9) . . ?
C01A C024 H024 120.0 . . ?
C02X C024 C01A 120.0 . . ?
C02X C024 H024 120.0 . . ?
C024 C02X H02X 120.0 . . ?
C024 C02X C033 120.0 . . ?
C033 C02X H02X 120.0 . . ?
C02X C033 H033 120.0 . . ?
C02M C033 C02X 120.0 . . ?
C02M C033 H033 120.0 . . ?
C033 C02M H02M 120.0 . . ?
C033 C02M C028 120.0 . . ?
C028 C02M H02M 120.0 . . ?
C01A C028 H028 120.0 . . ?
C02M C028 C01A 120.0 . . ?
C02M C028 H028 120.0 . . ?
C00U C01B H01B 119.1 . . ?
C00W C01B C00U 121.83(16) . . ?
C00W C01B H01B 119.1 . . ?
C00W C2 C00Y 121.32(15) . . ?
C00W C2 C1 120.28(15) . . ?
C00Y C2 C1 118.38(15) . . ?
C027 C01D C00Y 119.13(9) . . ?
C027 C01D C02A 120.0 . . ?
C02A C01D C00Y 120.82(9) . . ?
C01D C027 H027 120.0 . . ?
C022 C027 C01D 120.0 . . ?
C022 C027 H027 120.0 . . ?
C027 C022 H022 120.0 . . ?
C027 C022 C02F 120.0 . . ?
C02F C022 H022 120.0 . . ?
C022 C02F H02F 120.0 . . ?
C02C C02F C022 120.0 . . ?
C02C C02F H02F 120.0 . . ?
C02F C02C H02C 120.0 . . ?
C02F C02C C02A 120.0 . . ?
C02A C02C H02C 120.0 . . ?
C01D C02A H02A 120.0 . . ?
C02C C02A C01D 120.0 . . ?
C02C C02A H02A 120.0 . . ?
C014 C01E H01E 121.2 . . ?
C01J C01E C014 117.69(15) . . ?
C01J C01E H01E 121.2 . . ?
C01M C01F C01L 120.32(16) . . ?
C01M C01F C01Q 118.89(15) . . ?
C01Q C01F C01L 120.69(15) . . ?
C01Y C01G C00W 119.24(9) . . ?
C01Y C01G C025 120.0 . . ?
C025 C01G C00W 120.75(9) . . ?
C01G C01Y H01Y 120.0 . . ?
C01G C01Y C02E 120.0 . . ?
C02E C01Y H01Y 120.0 . . ?
C01Y C02E H02E 120.0 . . ?
C02G C02E C01Y 120.0 . . ?
C02G C02E H02E 120.0 . . ?
C02E C02G H02G 120.0 . . ?
C02E C02G C02D 120.0 . . ?
C02D C02G H02G 120.0 . . ?
C02G C02D H02D 120.0 . . ?
C025 C02D C02G 120.0 . . ?
C025 C02D H02D 120.0 . . ?
C01G C025 H025 120.0 . . ?
C02D C025 C01G 120.0 . . ?
C02D C025 H025 120.0 . . ?
C01I C01H C0 118.8(2) . . ?
C01I C01H C8 121.37(18) . . ?
C01S C01H C01I 118.49(17) . . ?
C01S C01H C0 122.7(2) . . ?
C01S C01H C8 120.09(18) . . ?
C01H C01I C020 117.90(16) . . ?
C01T C01I C01H 121.00(16) . . ?
C01T C01I C020 121.09(15) . . ?
C00M C01J H01J 118.7 . . ?
C01E C01J C00M 122.70(15) . . ?
C01E C01J H01J 118.7 . . ?
C01U C01K C019 119.67(9) . . ?
C01U C01K C01V 120.0 . . ?
C01V C01K C019 120.05(9) . . ?
C01K C01U H01U 120.0 . . ?
C01K C01U C02J 120.0 . . ?
C02J C01U H01U 120.0 . . ?
C01U C02J H02J 120.0 . . ?
C01U C02J C02I 120.0 . . ?
C02I C02J H02J 120.0 . . ?
C02J C02I H02I 120.0 . . ?
C02J C02I C02L 120.0 . . ?
C02L C02I H02I 120.0 . . ?
C02I C02L H02L 120.0 . . ?
C01V C02L C02I 120.0 . . ?
C01V C02L H02L 120.0 . . ?
C01K C01V H01V 120.0 . . ?
C02L C01V C01K 120.0 . . ?
C02L C01V H01V 120.0 . . ?
C01S C01L C01F 119.68(15) . . ?
C01X C01L C01F 121.89(16) . . ?
C01X C01L C01S 118.42(16) . . ?
C00X C01M C01F 120.06(16) . . ?
C00X C01M H01M 120.0 . . ?
C01F C01M H01M 120.0 . . ?
C026 C01N C00V 119.07(9) . . ?
C026 C01N C02B 120.0 . . ?
C02B C01N C00V 120.93(9) . . ?
C01N C026 H026 120.0 . . ?
C01N C026 C02R 120.0 . . ?
C02R C026 H026 120.0 . . ?
C026 C02R H02R 120.0 . . ?
C02Y C02R C026 120.0 . . ?
C02Y C02R H02R 120.0 . . ?
C02R C02Y H02Y 120.0 . . ?
C02R C02Y C02Q 120.0 . . ?
C02Q C02Y H02Y 120.0 . . ?
C02Y C02Q H02Q 120.0 . . ?
C02B C02Q C02Y 120.0 . . ?
C02B C02Q H02Q 120.0 . . ?
C01N C02B H02B 120.0 . . ?
C02Q C02B C01N 120.0 . . ?
C02Q C02B H02B 120.0 . . ?
C02H C01O N002 119.92(9) . . ?
C02H C01O C02T 120.0 . . ?
C02T C01O N002 120.08(9) . . ?
C01O C02H H02H 120.0 . . ?
C01O C02H C030 120.0 . . ?
C030 C02H H02H 120.0 . . ?
C02H C030 H030 120.0 . . ?
C035 C030 C02H 120.0 . . ?
C035 C030 H030 120.0 . . ?
C030 C035 H035 120.0 . . ?
C030 C035 C039 120.0 . . ?
C039 C035 H035 120.0 . . ?
C035 C039 H039 120.0 . . ?
C035 C039 C02T 120.0 . . ?
C02T C039 H039 120.0 . . ?
C01O C02T H02T 120.0 . . ?
C039 C02T C01O 120.0 . . ?
C039 C02T H02T 120.0 . . ?
C00O C01P H01P 121.1 . . ?
C01Q C01P C00O 117.72(16) . . ?
C01Q C01P H01P 121.1 . . ?
C01F C01Q H01Q 118.8 . . ?
C01P C01Q C01F 122.31(15) . . ?
C01P C01Q H01Q 118.8 . . ?
C023 C01R C00J 122.38(9) . . ?
C023 C01R C02S 120.0 . . ?
C02S C01R C00J 117.55(9) . . ?
C01R C023 H023 120.0 . . ?
C01R C023 C02K 120.0 . . ?
C02K C023 H023 120.0 . . ?
C023 C02K H02K 120.0 . . ?
C02W C02K C023 120.0 . . ?
C02W C02K H02K 120.0 . . ?
C02K C02W H02W 120.0 . . ?
C02Z C02W C02K 120.0 . . ?
C02Z C02W H02W 120.0 . . ?
C02W C02Z H02Z 120.0 . . ?
C02S C02Z C02W 120.0 . . ?
C02S C02Z H02Z 120.0 . . ?
C01R C02S H02S 120.0 . . ?
C02Z C02S C01R 120.0 . . ?
C02Z C02S H02S 120.0 . . ?
C01H C01S C01L 121.91(16) . . ?
C01H C01S H01S 119.0 . . ?
C01L C01S H01S 119.0 . . ?
C01I C01T C029 121.41(15) . . ?
C01X C01T C01I 118.48(15) . . ?
C01X C01T C029 120.09(16) . . ?
N00K C1 C2 178.3(2) . . ?
C01L C01X H01X 119.2 . . ?
C01T C01X C01L 121.67(17) . . ?
C01T C01X H01X 119.2 . . ?
C02N C01Z C015 120.67(10) . . ?
C02N C01Z C02P 120.0 . . ?
C02P C01Z C015 119.25(10) . . ?
C01Z C02N H02N 120.0 . . ?
C031 C02N C01Z 120.0 . . ?
C031 C02N H02N 120.0 . . ?
C02N C031 H031 120.0 . . ?
C02N C031 C038 120.0 . . ?
C038 C031 H031 120.0 . . ?
C031 C038 H038 120.0 . . ?
C031 C038 C036 120.0 . . ?
C036 C038 H038 120.0 . . ?
C038 C036 H036 120.0 . . ?
C02P C036 C038 120.0 . . ?
C02P C036 H036 120.0 . . ?
C01Z C02P H02P 120.0 . . ?
C036 C02P C01Z 120.0 . . ?
C036 C02P H02P 120.0 . . ?
N009 C020 C01I 177.4(2) . . ?
C7 C0 C01H 120.0(3) . . ?
C7 C0 C3 120.0 . . ?
C3 C0 C01H 120.0(3) . . ?
C0 C7 H7 120.0 . . ?
C6 C7 C0 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C0 C3 H3 120.0 . . ?
C4 C3 C0 120.0 . . ?
C4 C3 H3 120.0 . . ?
C02O C029 C01T 119.92(10) . . ?
C02O C029 C032 120.0 . . ?
C032 C029 C01T 120.05(10) . . ?
C029 C02O H02O 120.0 . . ?
C029 C02O C02U 120.0 . . ?
C02U C02O H02O 120.0 . . ?
C02O C02U H02U 120.0 . . ?
C02O C02U C02V 120.0 . . ?
C02V C02U H02U 120.0 . . ?
C02U C02V H02V 120.0 . . ?
C037 C02V C02U 120.0 . . ?
C037 C02V H02V 120.0 . . ?
C02V C037 H037 120.0 . . ?
C02V C037 C032 120.0 . . ?
C032 C037 H037 120.0 . . ?
C029 C032 H032 120.0 . . ?
C037 C032 C029 120.0 . . ?
C037 C032 H032 120.0 . . ?
C13 C8 C01H 119.2(2) . . ?
C13 C8 C9 120.0 . . ?
C9 C8 C01H 120.8(2) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?

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
N002 C00Q C018 C00R -173.22(16) . . . . ?
N002 C014 C01E C01J -178.91(16) . . . . ?
N002 C01O C02H C030 179.50(12) . . . . ?
N002 C01O C02T C039 -179.50(12) . . . . ?
N003 C00E C013 C012 -176.34(15) . . . . ?
N003 C00O C00X C00C -1.91(17) . . . . ?
N003 C00O C00X C01M 177.92(14) . . . . ?
N003 C00O C01P C01Q -179.86(16) . . . . ?
N003 C01A C024 C02X -177.22(12) . . . . ?
N003 C01A C028 C02M 177.17(12) . . . . ?
C007 C008 C00A C00Q -1.3(2) . . . . ?
C007 C008 C00A C00S 172.92(16) . . . . ?
C007 C00R C018 C00Q -0.8(2) . . . . ?
C008 C007 C00R C018 -2.4(2) . . . . ?
C008 C007 C016 C00T -145.48(16) . . . . ?
C008 C007 C016 C010 38.5(2) . . . . ?
C008 C00A C00Q N002 174.90(14) . . . . ?
C008 C00A C00Q C018 -2.1(2) . . . . ?
C008 C00A C00S C00H 7.0(3) . . . . ?
C008 C00A C00S C014 -172.81(16) . . . . ?
C00A C00Q C018 C00R 3.1(2) . . . . ?
C00A C00S C014 N002 -2.55(17) . . . . ?
C00A C00S C014 C01E 177.42(15) . . . . ?
C00C C00D C00I C00P -173.75(14) . . . . ?
C00C C00D C00I C012 3.5(2) . . . . ?
C00C C00E C013 C012 3.9(2) . . . . ?
C00C C00X C01M C01F -178.85(16) . . . . ?
C00D C00C C00E N003 177.26(14) . . . . ?
C00D C00C C00E C013 -2.9(2) . . . . ?
C00D C00C C00X C00O -176.19(16) . . . . ?
C00D C00C C00X C01M 4.0(3) . . . . ?
C00D C00I C00P C00F -155.02(15) . . . . ?
C00D C00I C00P C00Z 26.1(2) . . . . ?
C00D C00I C012 C013 -2.5(2) . . . . ?
C00E N003 C00O C00X 1.30(17) . . . . ?
C00E N003 C00O C01P -177.11(16) . . . . ?
C00E N003 C01A C024 -121.99(14) . . . . ?
C00E N003 C01A C028 60.81(17) . . . . ?
C00E C00C C00D C00I -0.9(2) . . . . ?
C00E C00C C00X C00O 1.79(17) . . . . ?
C00E C00C C00X C01M -178.01(17) . . . . ?
C00F C00P C00Z C00J -1.2(2) . . . . ?
C00F C019 C01K C01U -45.13(17) . . . . ?
C00F C019 C01K C01V 128.82(13) . . . . ?
C00G C00J C00Z C00P 0.0(2) . . . . ?
C00G C00J C01R C023 -48.51(19) . . . . ?
C00G C00J C01R C02S 134.50(14) . . . . ?
C00G C019 C01K C01U 139.01(13) . . . . ?
C00G C019 C01K C01V -47.04(17) . . . . ?
C00H C00M C00U C017 32.3(2) . . . . ?
C00H C00M C00U C01B -148.58(15) . . . . ?
C00H C00M C01J C01E -1.5(2) . . . . ?
C00H C00S C014 N002 177.66(14) . . . . ?
C00H C00S C014 C01E -2.4(2) . . . . ?
C00I C00P C00Z C00J 177.79(14) . . . . ?
C00I C012 C013 C00E -1.2(2) . . . . ?
C00J C00G C019 C00F -3.0(2) . . . . ?
C00J C00G C019 C01K 172.83(13) . . . . ?
C00J C01R C023 C02K -176.92(13) . . . . ?
C00J C01R C02S C02Z 177.06(12) . . . . ?
C00L C00G C00J C00Z -178.46(14) . . . . ?
C00L C00G C00J C01R 2.0(2) . . . . ?
C00L C00G C019 C00F 177.55(14) . . . . ?
C00L C00G C019 C01K -6.6(2) . . . . ?
C00M C00H C00S C00A -178.09(16) . . . . ?
C00M C00H C00S C014 1.6(2) . . . . ?
C00M C00U C017 C00Y -178.75(14) . . . . ?
C00M C00U C01B C00W -179.11(15) . . . . ?
C00N C00V C010 C016 3.1(2) . . . . ?
C00N C00V C01N C026 -130.77(14) . . . . ?
C00N C00V C01N C02B 50.11(18) . . . . ?
C00N C015 C01Z C02N -51.82(18) . . . . ?
C00N C015 C01Z C02P 131.51(14) . . . . ?
C00O N003 C00E C00C -0.14(17) . . . . ?
C00O N003 C00E C013 -179.91(16) . . . . ?
C00O N003 C01A C024 53.65(17) . . . . ?
C00O N003 C01A C028 -123.55(14) . . . . ?
C00O C00X C01M C01F 1.4(2) . . . . ?
C00O C01P C01Q C01F 1.8(2) . . . . ?
C00P C00F C019 C00G 1.8(2) . . . . ?
C00P C00F C019 C01K -174.14(13) . . . . ?
C00P C00I C012 C013 174.71(15) . . . . ?
C00Q N002 C014 C00S 2.17(18) . . . . ?
C00Q N002 C014 C01E -177.80(17) . . . . ?
C00Q N002 C01O C02H -54.62(18) . . . . ?
C00Q N002 C01O C02T 124.89(14) . . . . ?
C00Q C00A C00S C00H -178.29(16) . . . . ?
C00Q C00A C00S C014 1.95(17) . . . . ?
C00R C007 C008 C00A 3.4(2) . . . . ?
C00R C007 C016 C00T 39.5(2) . . . . ?
C00R C007 C016 C010 -136.55(16) . . . . ?
C00S C00A C00Q N002 -0.66(17) . . . . ?
C00S C00A C00Q C018 -177.68(14) . . . . ?
C00S C00H C00M C00U -176.53(14) . . . . ?
C00S C00H C00M C01J 0.2(2) . . . . ?
C00S C014 C01E C01J 1.1(2) . . . . ?
C00T C015 C01Z C02N 128.23(14) . . . . ?
C00T C015 C01Z C02P -48.44(18) . . . . ?
C00U C00M C01J C01E 175.21(15) . . . . ?
C00V C00N C015 C00T -2.6(2) . . . . ?
C00V C00N C015 C01Z 177.46(14) . . . . ?
C00V C010 C016 C007 173.43(15) . . . . ?
C00V C010 C016 C00T -2.7(2) . . . . ?
C00V C01N C026 C02R -179.13(12) . . . . ?
C00V C01N C02B C02Q 179.11(12) . . . . ?
C00W C01G C01Y C02E -178.66(12) . . . . ?
C00W C01G C025 C02D 178.64(12) . . . . ?
C00X C00C C00D C00I 176.88(16) . . . . ?
C00X C00C C00E N003 -1.03(17) . . . . ?
C00X C00C C00E C013 178.77(14) . . . . ?
C00X C00O C01P C01Q 1.9(2) . . . . ?
C00Y C01D C027 C022 177.45(12) . . . . ?
C00Y C01D C02A C02C -177.40(12) . . . . ?
C00Z C00J C01R C023 131.92(13) . . . . ?
C00Z C00J C01R C02S -45.07(17) . . . . ?
C010 C00V C01N C026 45.90(17) . . . . ?
C010 C00V C01N C02B -133.21(13) . . . . ?
C011 C00N C00V C010 -175.84(15) . . . . ?
C011 C00N C00V C01N 0.9(2) . . . . ?
C011 C00N C015 C00T 172.93(15) . . . . ?
C011 C00N C015 C01Z -7.0(2) . . . . ?
C012 C00I C00P C00F 27.8(2) . . . . ?
C012 C00I C00P C00Z -151.07(15) . . . . ?
C014 N002 C00Q C00A -0.91(18) . . . . ?
C014 N002 C00Q C018 175.78(16) . . . . ?
C014 N002 C01O C02H 130.18(14) . . . . ?
C014 N002 C01O C02T -50.31(18) . . . . ?
C014 C01E C01J C00M 0.8(3) . . . . ?
C015 C00N C00V C010 -0.4(2) . . . . ?
C015 C00N C00V C01N 176.36(14) . . . . ?
C015 C00T C016 C007 -176.58(15) . . . . ?
C015 C00T C016 C010 -0.4(2) . . . . ?
C015 C01Z C02N C031 -176.64(12) . . . . ?
C015 C01Z C02P C036 176.69(12) . . . . ?
C016 C007 C008 C00A -171.62(14) . . . . ?
C016 C007 C00R C018 172.73(14) . . . . ?
C016 C00T C015 C00N 3.0(2) . . . . ?
C016 C00T C015 C01Z -177.03(14) . . . . ?
C017 C00U C01B C00W 0.0(2) . . . . ?
C017 C00Y C2 C00W 0.9(2) . . . . ?
C017 C00Y C2 C1 179.51(15) . . . . ?
C017 C00Y C01D C027 -118.91(14) . . . . ?
C017 C00Y C01D C02A 58.52(17) . . . . ?
C019 C00F C00P C00I -178.71(14) . . . . ?
C019 C00F C00P C00Z 0.2(2) . . . . ?
C019 C00G C00J C00Z 2.1(2) . . . . ?
C019 C00G C00J C01R -177.48(14) . . . . ?
C019 C01K C01U C02J 173.95(12) . . . . ?
C019 C01K C01V C02L -173.93(12) . . . . ?
C01A N003 C00E C00C 176.13(13) . . . . ?
C01A N003 C00E C013 -3.6(3) . . . . ?
C01A N003 C00O C00X -174.98(13) . . . . ?
C01A N003 C00O C01P 6.6(3) . . . . ?
C01A C024 C02X C033 0.0 . . . . ?
C024 C01A C028 C02M 0.0 . . . . ?
C024 C02X C033 C02M 0.0 . . . . ?
C02X C033 C02M C028 0.0 . . . . ?
C033 C02M C028 C01A 0.0 . . . . ?
C028 C01A C024 C02X 0.0 . . . . ?
C01B C00U C017 C00Y 2.1(2) . . . . ?
C01B C00W C2 C00Y 1.1(2) . . . . ?
C01B C00W C2 C1 -177.51(16) . . . . ?
C01B C00W C01G C01Y 53.66(18) . . . . ?
C01B C00W C01G C025 -125.00(14) . . . . ?
C2 C00W C01B C00U -1.5(2) . . . . ?
C2 C00W C01G C01Y -125.64(14) . . . . ?
C2 C00W C01G C025 55.71(18) . . . . ?
C2 C00Y C017 C00U -2.5(2) . . . . ?
C2 C00Y C01D C027 57.54(17) . . . . ?
C2 C00Y C01D C02A -125.04(14) . . . . ?
C01D C00Y C017 C00U 174.05(13) . . . . ?
C01D C00Y C2 C00W -175.65(14) . . . . ?
C01D C00Y C2 C1 3.0(2) . . . . ?
C01D C027 C022 C02F 0.0 . . . . ?
C027 C01D C02A C02C 0.0 . . . . ?
C027 C022 C02F C02C 0.0 . . . . ?
C022 C02F C02C C02A 0.0 . . . . ?
C02F C02C C02A C01D 0.0 . . . . ?
C02A C01D C027 C022 0.0 . . . . ?
C01F C01L C01S C01H 178.89(16) . . . . ?
C01F C01L C01X C01T 179.65(16) . . . . ?
C01G C00W C01B C00U 179.17(14) . . . . ?
C01G C00W C2 C00Y -179.61(14) . . . . ?
C01G C00W C2 C1 1.8(2) . . . . ?
C01G C01Y C02E C02G 0.0 . . . . ?
C01Y C01G C025 C02D 0.0 . . . . ?
C01Y C02E C02G C02D 0.0 . . . . ?
C02E C02G C02D C025 0.0 . . . . ?
C02G C02D C025 C01G 0.0 . . . . ?
C025 C01G C01Y C02E 0.0 . . . . ?
C01H C01I C01T C01X -0.8(3) . . . . ?
C01H C01I C01T C029 177.38(15) . . . . ?
C01H C0 C7 C6 177.7(5) . . . . ?
C01H C0 C3 C4 -177.8(5) . . . . ?
C01H C8 C13 C12 178.1(2) . . . . ?
C01H C8 C9 C10 -178.1(3) . . . . ?
C01I C01H C01S C01L 0.9(3) . . . . ?
C01I C01H C0 C7 -76.5(6) . . . . ?
C01I C01H C0 C3 101.2(5) . . . . ?
C01I C01H C8 C13 -104.2(3) . . . . ?
C01I C01H C8 C9 73.9(3) . . . . ?
C01I C01T C01X C01L 2.0(3) . . . . ?
C01I C01T C029 C02O -57.16(19) . . . . ?
C01I C01T C029 C032 124.60(15) . . . . ?
C01J C00M C00U C017 -144.34(16) . . . . ?
C01J C00M C00U C01B 34.7(2) . . . . ?
C01K C01U C02J C02I 0.0 . . . . ?
C01U C01K C01V C02L 0.0 . . . . ?
C01U C02J C02I C02L 0.0 . . . . ?
C02J C02I C02L C01V 0.0 . . . . ?
C02I C02L C01V C01K 0.0 . . . . ?
C01V C01K C01U C02J 0.0 . . . . ?
C01L C01F C01M C00X -174.05(15) . . . . ?
C01L C01F C01Q C01P 172.35(15) . . . . ?
C01M C01F C01L C01S 34.9(2) . . . . ?
C01M C01F C01L C01X -146.49(16) . . . . ?
C01M C01F C01Q C01P -3.9(2) . . . . ?
C01N C00V C010 C016 -173.71(14) . . . . ?
C01N C026 C02R C02Y 0.0 . . . . ?
C026 C01N C02B C02Q 0.0 . . . . ?
C026 C02R C02Y C02Q 0.0 . . . . ?
C02R C02Y C02Q C02B 0.0 . . . . ?
C02Y C02Q C02B C01N 0.0 . . . . ?
C02B C01N C026 C02R 0.0 . . . . ?
C01O N002 C00Q C00A -176.84(13) . . . . ?
C01O N002 C00Q C018 -0.2(3) . . . . ?
C01O N002 C014 C00S 178.05(13) . . . . ?
C01O N002 C014 C01E -1.9(3) . . . . ?
C01O C02H C030 C035 0.0 . . . . ?
C02H C01O C02T C039 0.0 . . . . ?
C02H C030 C035 C039 0.0 . . . . ?
C030 C035 C039 C02T 0.0 . . . . ?
C035 C039 C02T C01O 0.0 . . . . ?
C02T C01O C02H C030 0.0 . . . . ?
C01P C00O C00X C00C 176.66(14) . . . . ?
C01P C00O C00X C01M -3.5(2) . . . . ?
C01Q C01F C01L C01S -141.30(17) . . . . ?
C01Q C01F C01L C01X 37.3(2) . . . . ?
C01Q C01F C01M C00X 2.2(2) . . . . ?
C01R C00J C00Z C00P 179.61(14) . . . . ?
C01R C023 C02K C02W 0.0 . . . . ?
C023 C01R C02S C02Z 0.0 . . . . ?
C023 C02K C02W C02Z 0.0 . . . . ?
C02K C02W C02Z C02S 0.0 . . . . ?
C02W C02Z C02S C01R 0.0 . . . . ?
C02S C01R C023 C02K 0.0 . . . . ?
C01S C01H C01I C01T -0.6(3) . . . . ?
C01S C01H C01I C020 -179.07(16) . . . . ?
C01S C01H C0 C7 105.3(5) . . . . ?
C01S C01H C0 C3 -76.9(5) . . . . ?
C01S C01H C8 C13 73.0(3) . . . . ?
C01S C01H C8 C9 -108.9(3) . . . . ?
C01S C01L C01X C01T -1.7(3) . . . . ?
C01T C029 C02O C02U -178.24(14) . . . . ?
C01T C029 C032 C037 178.23(14) . . . . ?
C01X C01L C01S C01H 0.2(3) . . . . ?
C01X C01T C029 C02O 120.99(15) . . . . ?
C01X C01T C029 C032 -57.24(19) . . . . ?
C01Z C02N C031 C038 0.0 . . . . ?
C02N C01Z C02P C036 0.0 . . . . ?
C02N C031 C038 C036 0.0 . . . . ?
C031 C038 C036 C02P 0.0 . . . . ?
C038 C036 C02P C01Z 0.0 . . . . ?
C02P C01Z C02N C031 0.0 . . . . ?
C020 C01I C01T C01X 177.60(16) . . . . ?
C020 C01I C01T C029 -4.2(3) . . . . ?
C0 C01H C01I C01T -178.9(3) . . . . ?
C0 C01H C01I C020 2.7(3) . . . . ?
C0 C01H C01S C01L 179.1(3) . . . . ?
C0 C7 C6 C5 0.0 . . . . ?
C7 C0 C3 C4 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C0 0.0 . . . . ?
C3 C0 C7 C6 0.0 . . . . ?
C029 C01T C01X C01L -176.22(15) . . . . ?
C029 C02O C02U C02V 0.0 . . . . ?
C02O C029 C032 C037 0.0 . . . . ?
C02O C02U C02V C037 0.0 . . . . ?
C02U C02V C037 C032 0.0 . . . . ?
C02V C037 C032 C029 0.0 . . . . ?
C032 C029 C02O C02U 0.0 . . . . ?
C8 C01H C01I C01T 176.7(2) . . . . ?
C8 C01H C01I C020 -1.8(3) . . . . ?
C8 C01H C01S C01L -176.4(2) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?

_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 0.317 -0.062 0.840 268.9 76.4 ?
2 0.317 0.562 0.340 268.9 76.4 ?
3 -0.317 0.438 0.660 268.9 76.4 ?
4 -0.317 0.062 0.160 268.9 76.4 ?
5 0.167 0.742 0.958 7.1 0.0 ?
6 0.167 0.758 0.458 7.1 0.0 ?
7 0.833 0.242 0.542 7.1 0.0 ?
8 0.833 0.258 0.042 7.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.366
_oxdiff_exptl_absorpt_empirical_full_min 0.720
