# Supplementary Information (SI) 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_356_a
_audit_block_doi                 10.5517/ccdc.csd.cc2ktvt2
_database_code_depnum_ccdc_archive 'CCDC 2378345'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Katagiri'
;Yamagata university
Japan
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-10-17 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         'C27 H19 N3'
_chemical_formula_sum            'C27 H19 N3'
_chemical_formula_weight         385.45

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6536(3)
_cell_length_b                   5.40820(10)
_cell_length_c                   22.4141(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.231(2)
_cell_angle_gamma                90
_cell_volume                     1938.29(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    16935
_cell_measurement_theta_min      1.9020
_cell_measurement_theta_max      29.0410

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_T_min  0.95437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.844
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            43444
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4001
_reflns_number_gt                3460
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT2014 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2020)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0428P)²+0.8212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4001
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.71737(6) 0.7422(2) 0.58868(5) 0.0269(2) Uani 1 1 d . . . . .
N2 N 0.57177(7) 0.2339(2) 0.55059(5) 0.0330(3) Uani 1 1 d . . . . .
N3 N 0.85335(7) 1.2458(2) 0.57544(5) 0.0360(3) Uani 1 1 d . . . . .
C17 C 0.66430(8) 0.5804(2) 0.55272(6) 0.0259(3) Uani 1 1 d . . . . .
C18 C 0.64698(8) 0.5769(2) 0.48812(6) 0.0260(3) Uani 1 1 d . . . . .
H9 H 0.609042 0.458638 0.464450 0.031 Uiso 1 1 calc R U . . .
C16 C 0.68547(7) 0.7476(2) 0.45833(6) 0.0246(3) Uani 1 1 d . . . . .
C22 C 0.74093(8) 0.9156(3) 0.49617(6) 0.0265(3) Uani 1 1 d . . . . .
H10 H 0.768921 1.035024 0.478162 0.032 Uiso 1 1 calc R U . . .
C19 C 0.75485(8) 0.9066(2) 0.56043(6) 0.0262(3) Uani 1 1 d . . . . .
C21 C 0.62355(8) 0.4015(3) 0.58574(6) 0.0284(3) Uani 1 1 d . . . . .
C26 C 0.63946(9) 0.4096(3) 0.65016(7) 0.0380(3) Uani 1 1 d . . . . .
H1 H 0.676618 0.529428 0.673948 0.046 Uiso 1 1 calc R U . . .
C32 C 0.60036(10) 0.2410(3) 0.67877(7) 0.0479(4) Uani 1 1 d . . . . .
H2 H 0.610059 0.243723 0.722596 0.057 Uiso 1 1 calc R U . . .
C25 C 0.54695(9) 0.0679(3) 0.64310(7) 0.0442(4) Uani 1 1 d . . . . .
H3 H 0.519256 -0.050044 0.661767 0.053 Uiso 1 1 calc R U . . .
C29 C 0.53485(9) 0.0710(3) 0.57939(7) 0.0380(4) Uani 1 1 d . . . . .
H4 H 0.498475 -0.048772 0.554853 0.046 Uiso 1 1 calc R U . . .
C20 C 0.81238(8) 1.0856(3) 0.60216(6) 0.0282(3) Uani 1 1 d . . . . .
C24 C 0.82155(9) 1.0853(3) 0.66591(6) 0.0355(3) Uani 1 1 d . . . . .
H5 H 0.791919 0.969396 0.683585 0.043 Uiso 1 1 calc R U . . .
C28 C 0.87432(9) 1.2559(3) 0.70299(7) 0.0411(4) Uani 1 1 d . . . . .
H6 H 0.881388 1.258926 0.746535 0.049 Uiso 1 1 calc R U . . .
C27 C 0.91665(8) 1.4217(3) 0.67614(7) 0.0412(4) Uani 1 1 d . . . . .
H7 H 0.953449 1.540720 0.700595 0.049 Uiso 1 1 calc R U . . .
C30 C 0.90388(9) 1.4097(3) 0.61225(7) 0.0420(4) Uani 1 1 d . . . . .
H8 H 0.932730 1.524519 0.593654 0.050 Uiso 1 1 calc R U . . .
C48 C 0.66765(7) 0.7522(2) 0.38931(6) 0.0238(3) Uani 1 1 d . . . . .
C37 C 0.6045(3) 0.6076(8) 0.34682(16) 0.0246(8) Uani 0.491(7) 1 d . . P A 2
H11 H 0.571596 0.500045 0.363893 0.030 Uiso 0.491(7) 1 calc R U P A 2
C38 C 0.5882(3) 0.6138(8) 0.28267(17) 0.0239(8) Uani 0.491(7) 1 d . . P A 2
H12 H 0.545712 0.511967 0.257243 0.029 Uiso 0.491(7) 1 calc R U P A 2
C14 C 0.63212(7) 0.7621(2) 0.25743(6) 0.0234(3) Uani 1 1 d . . . . .
C43 C 0.6940(3) 0.9176(7) 0.29174(16) 0.0210(8) Uani 0.491(7) 1 d . . P A 2
H13 H 0.724147 1.023780 0.271994 0.025 Uiso 0.491(7) 1 calc R U P A 2
C42 C 0.7105(3) 0.9131(7) 0.35592(18) 0.0218(8) Uani 0.491(7) 1 d . . P A 2
H14 H 0.752249 1.021486 0.379557 0.026 Uiso 0.491(7) 1 calc R U P A 2
C40 C 0.6382(3) 0.5392(7) 0.35751(17) 0.0258(8) Uani 0.509(7) 1 d . . P A 1
H15 H 0.630407 0.393484 0.378908 0.031 Uiso 0.509(7) 1 calc R U P A 1
C41 C 0.6200(3) 0.5424(8) 0.29324(18) 0.0261(8) Uani 0.509(7) 1 d . . P A 1
H16 H 0.598707 0.395884 0.271064 0.031 Uiso 0.509(7) 1 calc R U P A 1
C36 C 0.6630(3) 0.9657(7) 0.29746(16) 0.0251(8) Uani 0.509(7) 1 d . . P A 1
H17 H 0.671894 1.116864 0.278689 0.030 Uiso 0.509(7) 1 calc R U P A 1
C34 C 0.6812(3) 0.9608(8) 0.36172(18) 0.0253(8) Uani 0.509(7) 1 d . . P A 1
H18 H 0.702815 1.103212 0.385654 0.030 Uiso 0.509(7) 1 calc R U P A 1
C15 C 0.61464(7) 0.7664(2) 0.18848(6) 0.0241(3) Uani 1 1 d . . . . .
C35 C 0.5827(3) 0.5668(8) 0.14847(19) 0.0271(9) Uani 0.491(7) 1 d . . P A 2
H19 H 0.569848 0.418716 0.166651 0.033 Uiso 0.491(7) 1 calc R U P A 2
C45 C 0.5687(3) 0.5705(8) 0.08425(17) 0.0302(9) Uani 0.491(7) 1 d . . P A 2
H20 H 0.549011 0.427541 0.059947 0.036 Uiso 0.491(7) 1 calc R U P A 2
C23 C 0.58307(9) 0.7720(3) 0.05868(6) 0.0352(3) Uani 1 1 d . . . . .
H21 H 0.575497 0.768678 0.015079 0.042 Uiso 0.509(7) 1 calc R U P A 1
H22 H 0.566401 0.778852 0.014572 0.042 Uiso 0.491(7) 1 calc R U P A 2
C46 C 0.6205(5) 0.9775(19) 0.0900(5) 0.0290(14) Uani 0.491(7) 1 d . . P A 2
H23 H 0.635854 1.113367 0.068630 0.035 Uiso 0.491(7) 1 calc R U P A 2
C47 C 0.6351(4) 0.9802(14) 0.1542(4) 0.0251(11) Uani 0.491(7) 1 d . . P A 2
H24 H 0.658982 1.123599 0.176740 0.030 Uiso 0.491(7) 1 calc R U P A 2
C44 C 0.5520(3) 0.6050(7) 0.15496(17) 0.0250(8) Uani 0.509(7) 1 d . . P A 1
H25 H 0.523031 0.497704 0.175371 0.030 Uiso 0.509(7) 1 calc R U P A 1
C39 C 0.5345(3) 0.6095(7) 0.09081(16) 0.0288(8) Uani 0.509(7) 1 d . . P A 1
H26 H 0.490932 0.508003 0.066559 0.035 Uiso 0.509(7) 1 calc R U P A 1
C31 C 0.6396(5) 0.9262(17) 0.0984(5) 0.0291(14) Uani 0.509(7) 1 d . . P A 1
H27 H 0.668978 1.043060 0.080836 0.035 Uiso 0.509(7) 1 calc R U P A 1
C33 C 0.6558(4) 0.9200(13) 0.1624(3) 0.0255(11) Uani 0.509(7) 1 d . . P A 1
H28 H 0.696703 1.027109 0.187503 0.031 Uiso 0.509(7) 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
N1 C17 1.3411(17) . ?
N1 C19 1.3423(17) . ?
N2 C29 1.3391(18) . ?
N2 C21 1.3437(18) . ?
N3 C30 1.3365(18) . ?
N3 C20 1.3428(19) . ?
C17 C18 1.3953(18) . ?
C17 C21 1.4917(19) . ?
C18 C16 1.3958(18) . ?
C16 C22 1.3999(18) . ?
C16 C48 1.4916(17) . ?
C22 C19 1.3943(18) . ?
C19 C20 1.4928(18) . ?
C21 C26 1.3941(19) . ?
C26 C32 1.379(2) . ?
C32 C25 1.382(2) . ?
C25 C29 1.385(2) . ?
C20 C24 1.3941(19) . ?
C24 C28 1.380(2) . ?
C28 C27 1.379(2) . ?
C27 C30 1.389(2) . ?
C48 C34 1.336(4) . ?
C48 C40 1.371(3) . ?
C48 C37 1.437(4) . ?
C48 C42 1.457(4) . ?
C37 C38 1.387(5) . ?
C38 C14 1.316(4) . ?
C14 C43 1.384(4) . ?
C14 C36 1.422(4) . ?
C14 C41 1.479(4) . ?
C14 C15 1.4906(17) . ?
C43 C42 1.387(5) . ?
C40 C41 1.387(5) . ?
C36 C34 1.387(5) . ?
C15 C33 1.313(8) . ?
C15 C44 1.406(4) . ?
C15 C35 1.409(4) . ?
C15 C47 1.480(8) . ?
C35 C45 1.392(5) . ?
C45 C23 1.284(4) . ?
C23 C46 1.368(11) . ?
C23 C31 1.380(10) . ?
C23 C39 1.507(4) . ?
C46 C47 1.392(14) . ?
C44 C39 1.385(5) . ?
C31 C33 1.384(13) . ?

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
C17 N1 C19 117.65(11) . . ?
C29 N2 C21 117.85(12) . . ?
C30 N3 C20 117.60(12) . . ?
N1 C17 C18 122.87(12) . . ?
N1 C17 C21 116.11(11) . . ?
C18 C17 C21 121.02(12) . . ?
C17 C18 C16 119.88(12) . . ?
C18 C16 C22 116.92(11) . . ?
C18 C16 C48 121.48(11) . . ?
C22 C16 C48 121.60(12) . . ?
C19 C22 C16 119.62(12) . . ?
N1 C19 C22 123.05(12) . . ?
N1 C19 C20 115.82(11) . . ?
C22 C19 C20 121.13(12) . . ?
N2 C21 C26 122.25(13) . . ?
N2 C21 C17 116.94(12) . . ?
C26 C21 C17 120.81(13) . . ?
C32 C26 C21 118.89(14) . . ?
C26 C32 C25 119.37(15) . . ?
C32 C25 C29 118.23(14) . . ?
N2 C29 C25 123.41(15) . . ?
N3 C20 C24 122.28(13) . . ?
N3 C20 C19 117.13(11) . . ?
C24 C20 C19 120.58(13) . . ?
C28 C24 C20 119.03(14) . . ?
C27 C28 C24 119.28(13) . . ?
C28 C27 C30 118.02(14) . . ?
N3 C30 C27 123.78(15) . . ?
C34 C48 C40 123.4(3) . . ?
C37 C48 C42 110.9(2) . . ?
C34 C48 C16 118.9(2) . . ?
C40 C48 C16 117.63(19) . . ?
C37 C48 C16 125.10(17) . . ?
C42 C48 C16 123.94(18) . . ?
C38 C37 C48 124.7(3) . . ?
C14 C38 C37 119.3(3) . . ?
C38 C14 C43 123.3(2) . . ?
C36 C14 C41 111.1(2) . . ?
C38 C14 C15 118.97(18) . . ?
C43 C14 C15 117.77(18) . . ?
C36 C14 C15 124.99(17) . . ?
C41 C14 C15 123.94(16) . . ?
C14 C43 C42 117.8(3) . . ?
C43 C42 C48 124.0(3) . . ?
C48 C40 C41 118.2(3) . . ?
C40 C41 C14 123.4(3) . . ?
C34 C36 C14 125.2(3) . . ?
C48 C34 C36 118.7(3) . . ?
C33 C15 C44 123.8(4) . . ?
C35 C15 C47 111.6(4) . . ?
C33 C15 C14 119.8(3) . . ?
C44 C15 C14 116.44(19) . . ?
C35 C15 C14 125.3(2) . . ?
C47 C15 C14 122.9(3) . . ?
C45 C35 C15 124.8(3) . . ?
C23 C45 C35 118.4(3) . . ?
C45 C23 C46 125.1(4) . . ?
C31 C23 C39 113.8(4) . . ?
C23 C46 C47 117.5(8) . . ?
C46 C47 C15 122.0(7) . . ?
C39 C44 C15 117.0(3) . . ?
C44 C39 C23 121.4(3) . . ?
C23 C31 C33 123.7(8) . . ?
C15 C33 C31 120.1(7) . . ?

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
C19 N1 C17 C18 -0.02(18) . . . . ?
C19 N1 C17 C21 -179.71(10) . . . . ?
N1 C17 C18 C16 -0.17(18) . . . . ?
C21 C17 C18 C16 179.51(11) . . . . ?
C17 C18 C16 C22 0.31(17) . . . . ?
C17 C18 C16 C48 -179.12(11) . . . . ?
C18 C16 C22 C19 -0.27(17) . . . . ?
C48 C16 C22 C19 179.15(11) . . . . ?
C17 N1 C19 C22 0.05(18) . . . . ?
C17 N1 C19 C20 179.10(10) . . . . ?
C16 C22 C19 N1 0.10(19) . . . . ?
C16 C22 C19 C20 -178.90(11) . . . . ?
C29 N2 C21 C26 0.0(2) . . . . ?
C29 N2 C21 C17 179.71(11) . . . . ?
N1 C17 C21 N2 -178.39(11) . . . . ?
C18 C17 C21 N2 1.91(18) . . . . ?
N1 C17 C21 C26 1.32(18) . . . . ?
C18 C17 C21 C26 -178.38(12) . . . . ?
N2 C21 C26 C32 -0.4(2) . . . . ?
C17 C21 C26 C32 179.92(13) . . . . ?
C21 C26 C32 C25 0.3(2) . . . . ?
C26 C32 C25 C29 0.1(2) . . . . ?
C21 N2 C29 C25 0.4(2) . . . . ?
C32 C25 C29 N2 -0.5(2) . . . . ?
C30 N3 C20 C24 -0.4(2) . . . . ?
C30 N3 C20 C19 178.85(12) . . . . ?
N1 C19 C20 N3 177.39(11) . . . . ?
C22 C19 C20 N3 -3.54(18) . . . . ?
N1 C19 C20 C24 -3.33(18) . . . . ?
C22 C19 C20 C24 175.74(12) . . . . ?
N3 C20 C24 C28 0.2(2) . . . . ?
C19 C20 C24 C28 -179.02(12) . . . . ?
C20 C24 C28 C27 -0.1(2) . . . . ?
C24 C28 C27 C30 0.2(2) . . . . ?
C20 N3 C30 C27 0.5(2) . . . . ?
C28 C27 C30 N3 -0.4(2) . . . . ?
C18 C16 C48 C34 157.0(3) . . . . ?
C22 C16 C48 C34 -22.4(3) . . . . ?
C18 C16 C48 C40 -23.2(3) . . . . ?
C22 C16 C48 C40 157.4(3) . . . . ?
C18 C16 C48 C37 7.3(3) . . . . ?
C22 C16 C48 C37 -172.1(3) . . . . ?
C18 C16 C48 C42 -175.2(3) . . . . ?
C22 C16 C48 C42 5.4(3) . . . . ?
C42 C48 C37 C38 2.0(4) . . . . ?
C16 C48 C37 C38 179.7(3) . . . . ?
C48 C37 C38 C14 -0.5(5) . . . . ?
C37 C38 C14 C43 -0.9(4) . . . . ?
C37 C38 C14 C15 179.5(2) . . . . ?
C38 C14 C43 C42 0.7(4) . . . . ?
C15 C14 C43 C42 -179.8(2) . . . . ?
C14 C43 C42 C48 1.0(5) . . . . ?
C37 C48 C42 C43 -2.2(4) . . . . ?
C16 C48 C42 C43 180.0(2) . . . . ?
C34 C48 C40 C41 -1.2(4) . . . . ?
C16 C48 C40 C41 178.9(2) . . . . ?
C48 C40 C41 C14 1.0(5) . . . . ?
C36 C14 C41 C40 -0.9(4) . . . . ?
C15 C14 C41 C40 178.6(2) . . . . ?
C41 C14 C36 C34 1.1(4) . . . . ?
C15 C14 C36 C34 -178.4(3) . . . . ?
C40 C48 C34 C36 1.4(4) . . . . ?
C16 C48 C34 C36 -178.8(2) . . . . ?
C14 C36 C34 C48 -1.4(5) . . . . ?
C36 C14 C15 C33 26.8(5) . . . . ?
C41 C14 C15 C33 -152.7(5) . . . . ?
C36 C14 C15 C44 -151.7(4) . . . . ?
C41 C14 C15 C44 28.8(4) . . . . ?
C38 C14 C15 C35 -28.2(5) . . . . ?
C43 C14 C15 C35 152.3(4) . . . . ?
C38 C14 C15 C47 156.4(5) . . . . ?
C43 C14 C15 C47 -23.1(4) . . . . ?
C47 C15 C35 C45 -2.4(4) . . . . ?
C14 C15 C35 C45 -178.2(3) . . . . ?
C15 C35 C45 C23 -2.4(5) . . . . ?
C35 C45 C23 C46 8.0(6) . . . . ?
C45 C23 C46 C47 -8.1(7) . . . . ?
C23 C46 C47 C15 2.5(8) . . . . ?
C35 C15 C47 C46 2.2(6) . . . . ?
C14 C15 C47 C46 178.1(4) . . . . ?
C33 C15 C44 C39 0.8(5) . . . . ?
C14 C15 C44 C39 179.2(2) . . . . ?
C15 C44 C39 C23 2.6(5) . . . . ?
C31 C23 C39 C44 -5.3(5) . . . . ?
C39 C23 C31 C33 5.1(7) . . . . ?
C44 C15 C33 C31 -1.3(6) . . . . ?
C14 C15 C33 C31 -179.6(4) . . . . ?
C23 C31 C33 C15 -2.1(8) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_220202_26DPmPy4bPh_a
_audit_block_doi                 10.5517/ccdc.csd.cc2ktvv3
_database_code_depnum_ccdc_archive 'CCDC 2378346'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Katagiri'
;Yamagata university
Japan
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-10-17 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         'C25 H17 N5'
_chemical_formula_sum            'C25 H17 N5'
_chemical_formula_weight         387.43

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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   9.9988(2)
_cell_length_b                   9.8965(2)
_cell_length_c                   39.6425(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3922.75(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    18053
_cell_measurement_theta_min      2.2930
_cell_measurement_theta_max      27.7910

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_T_min  0.76075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.806
_oxdiff_exptl_absorpt_empirical_full_max 1.214
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            82525
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8959
_reflns_number_gt                7195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT2014 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2020)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0551P)²+0.5971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3081 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.7(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8959
_refine_ls_number_parameters     578
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.8839(2) 0.6704(2) 0.42848(6) 0.0321(5) Uani 1 1 d . . . . .
N2 N 0.7846(2) 0.9259(3) 0.42793(8) 0.0428(7) Uani 1 1 d . . . . .
N3 N 0.6181(2) 0.8561(2) 0.38884(7) 0.0432(6) Uani 1 1 d . . . . .
N4 N 1.0652(2) 0.3867(3) 0.46198(7) 0.0396(6) Uani 1 1 d . . . . .
N5 N 1.0940(3) 0.6229(3) 0.47032(8) 0.0491(8) Uani 1 1 d . . . . .
N6 N 0.6415(2) 0.8277(2) 0.56988(6) 0.0328(5) Uani 1 1 d . . . . .
N7 N 0.5440(2) 0.5725(2) 0.57137(8) 0.0448(7) Uani 1 1 d . . . . .
N8 N 0.3783(2) 0.6424(2) 0.61075(8) 0.0444(6) Uani 1 1 d . . . . .
N9 N 0.8267(2) 1.1114(3) 0.53790(7) 0.0374(6) Uani 1 1 d . . . . .
N10 N 0.8426(3) 0.8771(3) 0.52492(8) 0.0427(7) Uani 1 1 d . . . . .
C1 C 0.7863(2) 0.6962(2) 0.40636(8) 0.0318(6) Uani 1 1 d . . . . .
C2 C 0.7369(3) 0.6003(3) 0.38406(8) 0.0323(6) Uani 1 1 d . . . . .
H1 H 0.669734 0.624251 0.368199 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7864(3) 0.4686(3) 0.38506(8) 0.0311(6) Uani 1 1 d . . . . .
C4 C 0.8848(2) 0.4407(3) 0.40903(7) 0.0302(5) Uani 1 1 d . . . . .
H2 H 0.919783 0.351846 0.411128 0.036 Uiso 1 1 calc R U . . .
C5 C 0.9313(2) 0.5432(3) 0.42975(7) 0.0296(5) Uani 1 1 d . . . . .
C6 C 0.7269(2) 0.8354(3) 0.40772(8) 0.0348(6) Uani 1 1 d . . . . .
C7 C 0.7252(3) 1.0468(3) 0.42969(9) 0.0437(7) Uani 1 1 d . . . . .
H3 H 0.764035 1.114112 0.443674 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6108(3) 1.0781(3) 0.41227(9) 0.0441(7) Uani 1 1 d . . . . .
H4 H 0.568359 1.163587 0.414341 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5615(3) 0.9787(3) 0.39171(12) 0.0473(9) Uani 1 1 d . . . . .
H5 H 0.483494 0.997320 0.378852 0.057 Uiso 1 1 calc R U . . .
C10 C 1.0373(3) 0.5162(3) 0.45562(10) 0.0325(7) Uani 1 1 d . . . . .
C11 C 1.1586(3) 0.3639(4) 0.48518(10) 0.0448(8) Uani 1 1 d . . . . .
H6 H 1.182337 0.273119 0.490173 0.054 Uiso 1 1 calc R U . . .
C12 C 1.2220(3) 0.4663(5) 0.50221(10) 0.0504(9) Uani 1 1 d . . . . .
H7 H 1.288467 0.448516 0.518753 0.060 Uiso 1 1 calc R U . . .
C13 C 1.1851(4) 0.5933(4) 0.49426(12) 0.0639(12) Uani 1 1 d . . . . .
H8 H 1.225554 0.665964 0.506163 0.077 Uiso 1 1 calc R U . . .
C14 C 0.7345(3) 0.3620(3) 0.36206(7) 0.0331(6) Uani 1 1 d . . . . .
C15 C 0.6015(3) 0.3613(3) 0.35153(8) 0.0390(7) Uani 1 1 d . . . . .
H9 H 0.543356 0.431726 0.358580 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5532(3) 0.2600(3) 0.33105(8) 0.0453(7) Uani 1 1 d . . . . .
H10 H 0.461932 0.260935 0.324431 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6362(3) 0.1561(4) 0.31990(8) 0.0494(8) Uani 1 1 d . . . . .
C18 C 0.7688(3) 0.1580(3) 0.32977(8) 0.0449(7) Uani 1 1 d . . . . .
H11 H 0.827341 0.089030 0.322008 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8180(3) 0.2581(3) 0.35072(8) 0.0382(6) Uani 1 1 d . . . . .
H12 H 0.909208 0.256352 0.357447 0.046 Uiso 1 1 calc R U . . .
C20B C 0.5644(14) 0.0759(14) 0.2925(4) 0.0370(14) Uani 0.360(2) 1 d . . P A 2
C20A C 0.5966(7) 0.0326(8) 0.29963(17) 0.0370(14) Uani 0.640(2) 1 d . . P A 1
C21B C 0.4639(12) 0.1186(13) 0.2697(3) 0.0467(15) Uani 0.360(2) 1 d . . P A 2
H25 H 0.429888 0.208041 0.270919 0.056 Uiso 0.360(2) 1 calc R U P A 2
C21A C 0.5045(6) 0.0565(7) 0.27351(17) 0.0467(15) Uani 0.640(2) 1 d . . P A 1
H26 H 0.468470 0.144415 0.270393 0.056 Uiso 0.640(2) 1 calc R U P A 1
C22B C 0.4148(11) 0.0287(14) 0.2455(3) 0.0548(17) Uani 0.360(2) 1 d . . P A 2
H27 H 0.350194 0.058479 0.229545 0.066 Uiso 0.360(2) 1 calc R U P A 2
C22A C 0.4658(7) -0.0483(8) 0.25220(18) 0.0548(17) Uani 0.640(2) 1 d . . P A 1
H28 H 0.404279 -0.031420 0.234439 0.066 Uiso 0.640(2) 1 calc R U P A 1
C23B C 0.4601(14) -0.1036(17) 0.2446(4) 0.065(2) Uani 0.360(2) 1 d . . P A 2
H29 H 0.426045 -0.163526 0.227976 0.078 Uiso 0.360(2) 1 calc R U P A 2
C23A C 0.5168(7) -0.1766(9) 0.25682(19) 0.065(2) Uani 0.640(2) 1 d . . P A 1
H30 H 0.492702 -0.247247 0.241792 0.078 Uiso 0.640(2) 1 calc R U P A 1
C24B C 0.5543(14) -0.1502(16) 0.2676(4) 0.0571(15) Uani 0.360(2) 1 d . . P A 2
H31 H 0.583128 -0.241620 0.267315 0.068 Uiso 0.360(2) 1 calc R U P A 2
C24A C 0.6046(6) -0.2026(7) 0.28382(17) 0.0571(15) Uani 0.640(2) 1 d . . P A 1
H32 H 0.636362 -0.291732 0.287742 0.068 Uiso 0.640(2) 1 calc R U P A 1
C25B C 0.6064(12) -0.0567(13) 0.2916(3) 0.0430(13) Uani 0.360(2) 1 d . . P A 2
H33 H 0.671404 -0.086563 0.307442 0.052 Uiso 0.360(2) 1 calc R U P A 2
C25A C 0.6445(6) -0.0977(6) 0.30465(16) 0.0430(13) Uani 0.640(2) 1 d . . P A 1
H34 H 0.705199 -0.114937 0.322569 0.052 Uiso 0.640(2) 1 calc R U P A 1
C26 C 0.5460(2) 0.8016(3) 0.59256(7) 0.0330(6) Uani 1 1 d . . . . .
C27 C 0.4971(3) 0.8979(3) 0.61516(8) 0.0333(6) Uani 1 1 d . . . . .
H13 H 0.430819 0.874182 0.631257 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5470(3) 1.0297(3) 0.61378(8) 0.0311(6) Uani 1 1 d . . . . .
C29 C 0.6444(2) 1.0572(3) 0.58951(7) 0.0310(6) Uani 1 1 d . . . . .
H14 H 0.679644 1.145939 0.587372 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6897(2) 0.9542(3) 0.56839(7) 0.0306(6) Uani 1 1 d . . . . .
C31 C 0.4865(2) 0.6629(3) 0.59163(8) 0.0353(6) Uani 1 1 d . . . . .
C32 C 0.3214(4) 0.5202(4) 0.60822(12) 0.0495(9) Uani 1 1 d . . . . .
H15 H 0.243811 0.501849 0.621268 0.059 Uiso 1 1 calc R U . . .
C33 C 0.3702(3) 0.4210(3) 0.58768(9) 0.0454(8) Uani 1 1 d . . . . .
H16 H 0.327262 0.335782 0.585732 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4843(3) 0.4507(3) 0.57003(11) 0.0472(8) Uani 1 1 d . . . . .
H17 H 0.522956 0.382494 0.556266 0.057 Uiso 1 1 calc R U . . .
C35 C 0.7927(3) 0.9819(3) 0.54220(10) 0.0311(7) Uani 1 1 d . . . . .
C36 C 0.9194(3) 1.1356(3) 0.51443(9) 0.0424(8) Uani 1 1 d . . . . .
H18 H 0.948242 1.226131 0.511168 0.051 Uiso 1 1 calc R U . . .
C37 C 0.9748(3) 1.0369(4) 0.49488(9) 0.0431(8) Uani 1 1 d . . . . .
H19 H 1.039305 1.056667 0.477995 0.052 Uiso 1 1 calc R U . . .
C38 C 0.9318(3) 0.9065(3) 0.50102(9) 0.0443(8) Uani 1 1 d . . . . .
H20 H 0.967057 0.835071 0.487709 0.053 Uiso 1 1 calc R U . . .
C39 C 0.4964(3) 1.1362(3) 0.63679(7) 0.0333(6) Uani 1 1 d . . . . .
C40 C 0.3634(3) 1.1370(3) 0.64745(7) 0.0387(7) Uani 1 1 d . . . . .
H21 H 0.304767 1.067031 0.640353 0.046 Uiso 1 1 calc R U . . .
C41 C 0.3156(3) 1.2389(4) 0.66830(8) 0.0470(8) Uani 1 1 d . . . . .
H22 H 0.224547 1.237982 0.675126 0.056 Uiso 1 1 calc R U . . .
C42 C 0.3992(3) 1.3422(4) 0.67933(8) 0.0506(9) Uani 1 1 d . . . . .
C43 C 0.5323(3) 1.3401(3) 0.66908(8) 0.0476(8) Uani 1 1 d . . . . .
H23 H 0.591227 1.409055 0.676652 0.057 Uiso 1 1 calc R U . . .
C44 C 0.5803(3) 1.2399(3) 0.64813(7) 0.0377(6) Uani 1 1 d . . . . .
H24 H 0.671392 1.241300 0.641319 0.045 Uiso 1 1 calc R U . . .
C45A C 0.3592(6) 1.4649(8) 0.69958(18) 0.0384(14) Uani 0.640(2) 1 d . . P A 1
C45B C 0.3259(13) 1.4194(15) 0.7068(4) 0.0384(14) Uani 0.360(2) 1 d . . P A 2
C46A C 0.2693(6) 1.4426(6) 0.72548(16) 0.0455(14) Uani 0.640(2) 1 d . . P A 1
H35 H 0.233109 1.354705 0.728554 0.055 Uiso 0.640(2) 1 calc R U P A 1
C46B C 0.2302(12) 1.3803(13) 0.7297(3) 0.0455(14) Uani 0.360(2) 1 d . . P A 2
H36 H 0.198059 1.290021 0.729273 0.055 Uiso 0.360(2) 1 calc R U P A 2
C47A C 0.2302(7) 1.5470(8) 0.74733(18) 0.0564(17) Uani 0.640(2) 1 d . . P A 1
H37 H 0.170296 1.530700 0.765467 0.068 Uiso 0.640(2) 1 calc R U P A 1
C47B C 0.1786(12) 1.4717(15) 0.7538(3) 0.0564(17) Uani 0.360(2) 1 d . . P A 2
H38 H 0.111844 1.444455 0.769430 0.068 Uiso 0.360(2) 1 calc R U P A 2
C48A C 0.2838(7) 1.6786(8) 0.74134(19) 0.0623(19) Uani 0.640(2) 1 d . . P A 1
H39 H 0.258682 1.751491 0.755577 0.075 Uiso 0.640(2) 1 calc R U P A 1
C48B C 0.2298(15) 1.6061(16) 0.7538(4) 0.0623(19) Uani 0.360(2) 1 d . . P A 2
H40 H 0.197994 1.670033 0.769821 0.075 Uiso 0.360(2) 1 calc R U P A 2
C49A C 0.3702(6) 1.7005(7) 0.71549(17) 0.0579(15) Uani 0.640(2) 1 d . . P A 1
H41 H 0.404598 1.788821 0.711952 0.070 Uiso 0.640(2) 1 calc R U P A 1
C49B C 0.3194(13) 1.6404(15) 0.7321(4) 0.0579(15) Uani 0.360(2) 1 d . . P A 2
H42 H 0.352608 1.730310 0.733048 0.070 Uiso 0.360(2) 1 calc R U P A 2
C50A C 0.4091(6) 1.5971(6) 0.69423(16) 0.0453(13) Uani 0.640(2) 1 d . . P A 1
H43 H 0.469035 1.614541 0.676140 0.054 Uiso 0.640(2) 1 calc R U P A 1
C50B C 0.3709(11) 1.5556(13) 0.7075(3) 0.0453(13) Uani 0.360(2) 1 d . . P A 2
H44 H 0.434376 1.587499 0.691559 0.054 Uiso 0.360(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.336(3) . ?
N1 C5 1.346(3) . ?
N2 C6 1.332(4) . ?
N2 C7 1.338(4) . ?
N3 C6 1.336(4) . ?
N3 C9 1.344(4) . ?
N4 C11 1.330(4) . ?
N4 C10 1.336(4) . ?
N5 C10 1.333(4) . ?
N5 C13 1.348(5) . ?
N6 C26 1.337(3) . ?
N6 C30 1.343(3) . ?
N7 C31 1.332(4) . ?
N7 C34 1.346(4) . ?
N8 C31 1.336(4) . ?
N8 C32 1.340(4) . ?
N9 C36 1.335(4) . ?
N9 C35 1.337(4) . ?
N10 C38 1.333(4) . ?
N10 C35 1.340(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.501(3) . ?
C2 C3 1.395(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.396(4) . ?
C3 C14 1.488(4) . ?
C4 C5 1.385(4) . ?
C4 H2 0.9500 . ?
C5 C10 1.499(5) . ?
C7 C8 1.371(5) . ?
C7 H3 0.9500 . ?
C8 C9 1.369(5) . ?
C8 H4 0.9500 . ?
C9 H5 0.9500 . ?
C11 C12 1.373(5) . ?
C11 H6 0.9500 . ?
C12 C13 1.348(6) . ?
C12 H7 0.9500 . ?
C13 H8 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C19 1.398(4) . ?
C15 C16 1.378(4) . ?
C15 H9 0.9500 . ?
C16 C17 1.393(5) . ?
C16 H10 0.9500 . ?
C17 C18 1.382(5) . ?
C17 C20A 1.515(9) . ?
C17 C20B 1.526(16) . ?
C18 C19 1.384(4) . ?
C18 H11 0.9500 . ?
C19 H12 0.9500 . ?
C20B C25B 1.378(17) . ?
C20B C21B 1.414(16) . ?
C20A C25A 1.389(9) . ?
C20A C21A 1.406(9) . ?
C21B C22B 1.399(17) . ?
C21B H25 0.9500 . ?
C21A C22A 1.392(10) . ?
C21A H26 0.9500 . ?
C22B C23B 1.39(2) . ?
C22B H27 0.9500 . ?
C22A C23A 1.380(13) . ?
C22A H28 0.9500 . ?
C23B C24B 1.39(3) . ?
C23B H29 0.9500 . ?
C23A C24A 1.408(11) . ?
C23A H30 0.9500 . ?
C24B C25B 1.427(19) . ?
C24B H31 0.9500 . ?
C24A C25A 1.386(8) . ?
C24A H32 0.9500 . ?
C25B H33 0.9500 . ?
C25A H34 0.9500 . ?
C26 C27 1.397(4) . ?
C26 C31 1.497(4) . ?
C27 C28 1.397(4) . ?
C27 H13 0.9500 . ?
C28 C29 1.396(4) . ?
C28 C39 1.483(4) . ?
C29 C30 1.395(4) . ?
C29 H14 0.9500 . ?
C30 C35 1.487(4) . ?
C32 C33 1.366(5) . ?
C32 H15 0.9500 . ?
C33 C34 1.370(5) . ?
C33 H16 0.9500 . ?
C34 H17 0.9500 . ?
C36 C37 1.364(5) . ?
C36 H18 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H19 0.9500 . ?
C38 H20 0.9500 . ?
C39 C40 1.396(4) . ?
C39 C44 1.400(4) . ?
C40 C41 1.388(4) . ?
C40 H21 0.9500 . ?
C41 C42 1.391(5) . ?
C41 H22 0.9500 . ?
C42 C43 1.392(5) . ?
C42 C45A 1.509(9) . ?
C42 C45B 1.520(16) . ?
C43 C44 1.380(4) . ?
C43 H23 0.9500 . ?
C44 H24 0.9500 . ?
C45A C46A 1.382(9) . ?
C45A C50A 1.416(9) . ?
C45B C46B 1.373(17) . ?
C45B C50B 1.421(17) . ?
C46A C47A 1.404(9) . ?
C46A H35 0.9500 . ?
C46B C47B 1.413(18) . ?
C46B H36 0.9500 . ?
C47A C48A 1.427(12) . ?
C47A H37 0.9500 . ?
C47B C48B 1.43(2) . ?
C47B H38 0.9500 . ?
C48A C49A 1.358(11) . ?
C48A H39 0.9500 . ?
C48B C49B 1.29(3) . ?
C48B H40 0.9500 . ?
C49A C50A 1.382(8) . ?
C49A H41 0.9500 . ?
C49B C50B 1.387(18) . ?
C49B H42 0.9500 . ?
C50A H43 0.9500 . ?
C50B H44 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
C1 N1 C5 117.4(2) . . ?
C6 N2 C7 116.1(3) . . ?
C6 N3 C9 115.7(3) . . ?
C11 N4 C10 116.1(3) . . ?
C10 N5 C13 115.0(3) . . ?
C26 N6 C30 117.8(2) . . ?
C31 N7 C34 115.7(3) . . ?
C31 N8 C32 116.0(3) . . ?
C36 N9 C35 116.0(3) . . ?
C38 N10 C35 116.3(3) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 C6 116.2(2) . . ?
C2 C1 C6 120.6(2) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H1 120.2 . . ?
C3 C2 H1 120.2 . . ?
C2 C3 C4 117.1(3) . . ?
C2 C3 C14 121.5(3) . . ?
C4 C3 C14 121.5(3) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H2 120.2 . . ?
C3 C4 H2 120.2 . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 C10 116.2(3) . . ?
C4 C5 C10 120.8(3) . . ?
N2 C6 N3 125.9(2) . . ?
N2 C6 C1 117.8(2) . . ?
N3 C6 C1 116.3(3) . . ?
N2 C7 C8 123.1(3) . . ?
N2 C7 H3 118.4 . . ?
C8 C7 H3 118.4 . . ?
C9 C8 C7 115.9(3) . . ?
C9 C8 H4 122.0 . . ?
C7 C8 H4 122.0 . . ?
N3 C9 C8 123.2(3) . . ?
N3 C9 H5 118.4 . . ?
C8 C9 H5 118.4 . . ?
N5 C10 N4 126.1(3) . . ?
N5 C10 C5 117.3(3) . . ?
N4 C10 C5 116.6(3) . . ?
N4 C11 C12 122.6(3) . . ?
N4 C11 H6 118.7 . . ?
C12 C11 H6 118.7 . . ?
C13 C12 C11 116.6(3) . . ?
C13 C12 H7 121.7 . . ?
C11 C12 H7 121.7 . . ?
C12 C13 N5 123.5(3) . . ?
C12 C13 H8 118.2 . . ?
N5 C13 H8 118.2 . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C3 121.3(2) . . ?
C19 C14 C3 120.7(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H9 119.5 . . ?
C14 C15 H9 119.5 . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 H10 119.5 . . ?
C17 C16 H10 119.5 . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 C20A 114.3(4) . . ?
C16 C17 C20A 127.4(4) . . ?
C18 C17 C20B 131.3(6) . . ?
C16 C17 C20B 109.3(6) . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H11 119.3 . . ?
C19 C18 H11 119.3 . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H12 119.8 . . ?
C14 C19 H12 119.8 . . ?
C25B C20B C21B 119.0(12) . . ?
C25B C20B C17 111.6(9) . . ?
C21B C20B C17 129.3(11) . . ?
C25A C20A C21A 119.1(6) . . ?
C25A C20A C17 125.6(5) . . ?
C21A C20A C17 115.2(6) . . ?
C22B C21B C20B 119.9(13) . . ?
C22B C21B H25 120.1 . . ?
C20B C21B H25 120.1 . . ?
C22A C21A C20A 120.3(7) . . ?
C22A C21A H26 119.9 . . ?
C20A C21A H26 119.9 . . ?
C23B C22B C21B 120.2(13) . . ?
C23B C22B H27 119.9 . . ?
C21B C22B H27 119.9 . . ?
C23A C22A C21A 120.1(8) . . ?
C23A C22A H28 119.9 . . ?
C21A C22A H28 119.9 . . ?
C22B C23B C24B 121.3(12) . . ?
C22B C23B H29 119.4 . . ?
C24B C23B H29 119.4 . . ?
C22A C23A C24A 120.0(7) . . ?
C22A C23A H30 120.0 . . ?
C24A C23A H30 120.0 . . ?
C23B C24B C25B 118.1(14) . . ?
C23B C24B H31 121.0 . . ?
C25B C24B H31 121.0 . . ?
C25A C24A C23A 119.7(7) . . ?
C25A C24A H32 120.2 . . ?
C23A C24A H32 120.2 . . ?
C20B C25B C24B 121.5(13) . . ?
C20B C25B H33 119.3 . . ?
C24B C25B H33 119.3 . . ?
C24A C25A C20A 120.8(6) . . ?
C24A C25A H34 119.6 . . ?
C20A C25A H34 119.6 . . ?
N6 C26 C27 123.4(2) . . ?
N6 C26 C31 116.4(2) . . ?
C27 C26 C31 120.2(2) . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H13 120.4 . . ?
C28 C27 H13 120.4 . . ?
C29 C28 C27 117.3(3) . . ?
C29 C28 C39 121.5(3) . . ?
C27 C28 C39 121.2(3) . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H14 120.1 . . ?
C28 C29 H14 120.1 . . ?
N6 C30 C29 122.6(3) . . ?
N6 C30 C35 116.8(2) . . ?
C29 C30 C35 120.6(3) . . ?
N7 C31 N8 126.1(2) . . ?
N7 C31 C26 117.3(2) . . ?
N8 C31 C26 116.6(3) . . ?
N8 C32 C33 122.8(4) . . ?
N8 C32 H15 118.6 . . ?
C33 C32 H15 118.6 . . ?
C32 C33 C34 116.6(3) . . ?
C32 C33 H16 121.7 . . ?
C34 C33 H16 121.7 . . ?
N7 C34 C33 122.7(3) . . ?
N7 C34 H17 118.6 . . ?
C33 C34 H17 118.6 . . ?
N9 C35 N10 125.6(3) . . ?
N9 C35 C30 116.2(3) . . ?
N10 C35 C30 118.2(3) . . ?
N9 C36 C37 123.3(3) . . ?
N9 C36 H18 118.4 . . ?
C37 C36 H18 118.4 . . ?
C36 C37 C38 116.2(3) . . ?
C36 C37 H19 121.9 . . ?
C38 C37 H19 121.9 . . ?
N10 C38 C37 122.5(3) . . ?
N10 C38 H20 118.7 . . ?
C37 C38 H20 118.7 . . ?
C40 C39 C44 118.0(3) . . ?
C40 C39 C28 121.0(2) . . ?
C44 C39 C28 121.0(2) . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H21 119.6 . . ?
C39 C40 H21 119.6 . . ?
C40 C41 C42 121.0(3) . . ?
C40 C41 H22 119.5 . . ?
C42 C41 H22 119.5 . . ?
C41 C42 C43 118.1(3) . . ?
C41 C42 C45A 126.8(4) . . ?
C43 C42 C45A 114.9(4) . . ?
C41 C42 C45B 107.8(6) . . ?
C43 C42 C45B 132.7(6) . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H23 119.4 . . ?
C42 C43 H23 119.4 . . ?
C43 C44 C39 120.8(3) . . ?
C43 C44 H24 119.6 . . ?
C39 C44 H24 119.6 . . ?
C46A C45A C50A 119.2(7) . . ?
C46A C45A C42 116.0(6) . . ?
C50A C45A C42 124.7(5) . . ?
C46B C45B C50B 118.4(12) . . ?
C46B C45B C42 131.9(11) . . ?
C50B C45B C42 109.7(9) . . ?
C45A C46A C47A 121.4(7) . . ?
C45A C46A H35 119.3 . . ?
C47A C46A H35 119.3 . . ?
C45B C46B C47B 121.3(13) . . ?
C45B C46B H36 119.3 . . ?
C47B C46B H36 119.3 . . ?
C46A C47A C48A 117.7(7) . . ?
C46A C47A H37 121.2 . . ?
C48A C47A H37 121.2 . . ?
C46B C47B C48B 117.8(13) . . ?
C46B C47B H38 121.1 . . ?
C48B C47B H38 121.1 . . ?
C49A C48A C47A 120.7(7) . . ?
C49A C48A H39 119.7 . . ?
C47A C48A H39 119.7 . . ?
C49B C48B C47B 119.7(13) . . ?
C49B C48B H40 120.2 . . ?
C47B C48B H40 120.2 . . ?
C48A C49A C50A 121.4(7) . . ?
C48A C49A H41 119.3 . . ?
C50A C49A H41 119.3 . . ?
C48B C49B C50B 124.7(14) . . ?
C48B C49B H42 117.7 . . ?
C50B C49B H42 117.7 . . ?
C49A C50A C45A 119.5(6) . . ?
C49A C50A H43 120.2 . . ?
C45A C50A H43 120.2 . . ?
C49B C50B C45B 118.0(12) . . ?
C49B C50B H44 121.0 . . ?
C45B C50B H44 121.0 . . ?

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
C5 N1 C1 C2 -2.8(4) . . . . ?
C5 N1 C1 C6 174.6(2) . . . . ?
N1 C1 C2 C3 2.3(4) . . . . ?
C6 C1 C2 C3 -175.0(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C14 178.8(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C14 C3 C4 C5 179.4(2) . . . . ?
C1 N1 C5 C4 0.9(4) . . . . ?
C1 N1 C5 C10 -178.0(2) . . . . ?
C3 C4 C5 N1 1.4(4) . . . . ?
C3 C4 C5 C10 -179.7(3) . . . . ?
C7 N2 C6 N3 1.5(4) . . . . ?
C7 N2 C6 C1 -176.9(3) . . . . ?
C9 N3 C6 N2 -2.1(5) . . . . ?
C9 N3 C6 C1 176.4(3) . . . . ?
N1 C1 C6 N2 7.1(4) . . . . ?
C2 C1 C6 N2 -175.4(3) . . . . ?
N1 C1 C6 N3 -171.5(2) . . . . ?
C2 C1 C6 N3 6.0(4) . . . . ?
C6 N2 C7 C8 0.7(5) . . . . ?
N2 C7 C8 C9 -2.0(5) . . . . ?
C6 N3 C9 C8 0.5(5) . . . . ?
C7 C8 C9 N3 1.3(5) . . . . ?
C13 N5 C10 N4 -1.6(5) . . . . ?
C13 N5 C10 C5 177.7(3) . . . . ?
C11 N4 C10 N5 -0.1(5) . . . . ?
C11 N4 C10 C5 -179.4(3) . . . . ?
N1 C5 C10 N5 -12.8(4) . . . . ?
C4 C5 C10 N5 168.2(3) . . . . ?
N1 C5 C10 N4 166.5(3) . . . . ?
C4 C5 C10 N4 -12.4(4) . . . . ?
C10 N4 C11 C12 1.0(5) . . . . ?
N4 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 N5 -1.9(6) . . . . ?
C10 N5 C13 C12 2.6(6) . . . . ?
C2 C3 C14 C15 -32.7(4) . . . . ?
C4 C3 C14 C15 146.0(3) . . . . ?
C2 C3 C14 C19 148.2(3) . . . . ?
C4 C3 C14 C19 -33.1(4) . . . . ?
C19 C14 C15 C16 1.2(4) . . . . ?
C3 C14 C15 C16 -178.0(3) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C15 C16 C17 C20A 175.0(4) . . . . ?
C15 C16 C17 C20B -168.8(6) . . . . ?
C16 C17 C18 C19 1.4(5) . . . . ?
C20A C17 C18 C19 -174.7(4) . . . . ?
C20B C17 C18 C19 166.7(7) . . . . ?
C17 C18 C19 C14 -1.0(5) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
C3 C14 C19 C18 179.0(3) . . . . ?
C18 C17 C20B C25B 42.4(14) . . . . ?
C16 C17 C20B C25B -151.3(10) . . . . ?
C18 C17 C20B C21B -139.2(12) . . . . ?
C16 C17 C20B C21B 27.2(15) . . . . ?
C18 C17 C20A C25A 36.2(8) . . . . ?
C16 C17 C20A C25A -139.4(6) . . . . ?
C18 C17 C20A C21A -143.1(5) . . . . ?
C16 C17 C20A C21A 41.3(7) . . . . ?
C25B C20B C21B C22B -4(2) . . . . ?
C17 C20B C21B C22B 177.6(11) . . . . ?
C25A C20A C21A C22A -2.4(10) . . . . ?
C17 C20A C21A C22A 176.9(5) . . . . ?
C20B C21B C22B C23B 2.8(18) . . . . ?
C20A C21A C22A C23A 0.7(10) . . . . ?
C21B C22B C23B C24B 0(2) . . . . ?
C21A C22A C23A C24A 2.1(10) . . . . ?
C22B C23B C24B C25B -2(2) . . . . ?
C22A C23A C24A C25A -3.1(9) . . . . ?
C21B C20B C25B C24B 2(2) . . . . ?
C17 C20B C25B C24B -179.0(10) . . . . ?
C23B C24B C25B C20B 1(2) . . . . ?
C23A C24A C25A C20A 1.4(9) . . . . ?
C21A C20A C25A C24A 1.4(9) . . . . ?
C17 C20A C25A C24A -177.8(5) . . . . ?
C30 N6 C26 C27 -1.8(4) . . . . ?
C30 N6 C26 C31 175.1(2) . . . . ?
N6 C26 C27 C28 1.7(4) . . . . ?
C31 C26 C27 C28 -175.0(3) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C26 C27 C28 C39 178.8(2) . . . . ?
C27 C28 C29 C30 -1.3(4) . . . . ?
C39 C28 C29 C30 179.8(2) . . . . ?
C26 N6 C30 C29 0.3(4) . . . . ?
C26 N6 C30 C35 -178.0(2) . . . . ?
C28 C29 C30 N6 1.3(4) . . . . ?
C28 C29 C30 C35 179.5(3) . . . . ?
C34 N7 C31 N8 1.2(5) . . . . ?
C34 N7 C31 C26 -177.2(3) . . . . ?
C32 N8 C31 N7 -2.1(5) . . . . ?
C32 N8 C31 C26 176.3(3) . . . . ?
N6 C26 C31 N7 8.0(4) . . . . ?
C27 C26 C31 N7 -175.0(3) . . . . ?
N6 C26 C31 N8 -170.5(2) . . . . ?
C27 C26 C31 N8 6.4(4) . . . . ?
C31 N8 C32 C33 0.5(5) . . . . ?
N8 C32 C33 C34 1.7(6) . . . . ?
C31 N7 C34 C33 1.3(5) . . . . ?
C32 C33 C34 N7 -2.7(5) . . . . ?
C36 N9 C35 N10 -0.5(5) . . . . ?
C36 N9 C35 C30 179.8(3) . . . . ?
C38 N10 C35 N9 -1.5(5) . . . . ?
C38 N10 C35 C30 178.1(3) . . . . ?
N6 C30 C35 N9 171.3(3) . . . . ?
C29 C30 C35 N9 -7.0(4) . . . . ?
N6 C30 C35 N10 -8.3(4) . . . . ?
C29 C30 C35 N10 173.3(3) . . . . ?
C35 N9 C36 C37 2.0(5) . . . . ?
N9 C36 C37 C38 -1.3(5) . . . . ?
C35 N10 C38 C37 2.2(5) . . . . ?
C36 C37 C38 N10 -0.9(5) . . . . ?
C29 C28 C39 C40 145.6(3) . . . . ?
C27 C28 C39 C40 -33.2(4) . . . . ?
C29 C28 C39 C44 -33.6(4) . . . . ?
C27 C28 C39 C44 147.6(3) . . . . ?
C44 C39 C40 C41 0.9(4) . . . . ?
C28 C39 C40 C41 -178.3(3) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C40 C41 C42 C45A 174.7(4) . . . . ?
C40 C41 C42 C45B -168.7(6) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
C45A C42 C43 C44 -174.7(4) . . . . ?
C45B C42 C43 C44 165.8(7) . . . . ?
C42 C43 C44 C39 -0.6(5) . . . . ?
C40 C39 C44 C43 -0.3(4) . . . . ?
C28 C39 C44 C43 178.9(3) . . . . ?
C41 C42 C45A C46A 41.6(8) . . . . ?
C43 C42 C45A C46A -143.1(5) . . . . ?
C41 C42 C45A C50A -139.8(6) . . . . ?
C43 C42 C45A C50A 35.5(7) . . . . ?
C41 C42 C45B C46B 28.6(16) . . . . ?
C43 C42 C45B C46B -137.3(12) . . . . ?
C41 C42 C45B C50B -151.8(9) . . . . ?
C43 C42 C45B C50B 42.3(14) . . . . ?
C50A C45A C46A C47A -2.4(10) . . . . ?
C42 C45A C46A C47A 176.3(5) . . . . ?
C50B C45B C46B C47B -1(2) . . . . ?
C42 C45B C46B C47B 178.5(11) . . . . ?
C45A C46A C47A C48A 1.7(9) . . . . ?
C45B C46B C47B C48B -0.5(18) . . . . ?
C46A C47A C48A C49A -0.5(9) . . . . ?
C46B C47B C48B C49B 0.6(19) . . . . ?
C47A C48A C49A C50A 0.0(9) . . . . ?
C47B C48B C49B C50B 1(2) . . . . ?
C48A C49A C50A C45A -0.6(9) . . . . ?
C46A C45A C50A C49A 1.8(9) . . . . ?
C42 C45A C50A C49A -176.8(5) . . . . ?
C48B C49B C50B C45B -3(2) . . . . ?
C46B C45B C50B C49B 3(2) . . . . ?
C42 C45B C50B C49B -177.1(9) . . . . ?

_refine_diff_density_max         0.135
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.040



