# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2053971'
loop_
_audit_author_name
_audit_author_address
'Jingwen Xu'
;South China University of Technology
China
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H29 N3 O'
_chemical_formula_sum            'C43 H29 N3 O'
_chemical_formula_weight         603.69

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'
O O 0.0106 0.0060 '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                   10.7981(7)
_cell_length_b                   12.3945(7)
_cell_length_c                   12.6081(7)
_cell_angle_alpha                88.636(2)
_cell_angle_beta                 74.521(2)
_cell_angle_gamma                66.783(2)
_cell_volume                     1488.21(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3549
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16014
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.300
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5103
_reflns_number_gt                3497
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0296P)²+0.7248P] 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         5103
_refine_ls_number_parameters     479
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_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
C1 C 0.6020(2) 0.10206(18) 0.41310(18) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.4961(2) 0.1820(2) 0.49800(19) 0.0376(6) Uani 1 1 d . . . . .
H2 H 0.4178 0.2424 0.4817 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5039(2) 0.1743(2) 0.60538(19) 0.0405(6) Uani 1 1 d . . . . .
H3 H 0.4309 0.2287 0.6630 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6190(3) 0.0868(2) 0.62917(19) 0.0398(6) Uani 1 1 d . . . . .
H4 H 0.6241 0.0802 0.7033 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7258(2) 0.00950(19) 0.54476(18) 0.0350(5) Uani 1 1 d . . . . .
H5 H 0.8048 -0.0495 0.5613 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7199(2) 0.01635(18) 0.43554(17) 0.0293(5) Uani 1 1 d . . . . .
C7 C 0.8429(2) -0.05380(18) 0.33581(17) 0.0291(5) Uani 1 1 d . . . . .
C8 C 0.7800(2) -0.08801(18) 0.25312(18) 0.0296(5) Uani 1 1 d . . . . .
C9 C 0.8429(2) -0.19662(19) 0.18927(18) 0.0328(5) Uani 1 1 d . . . . .
H9 H 0.9211 -0.2577 0.2048 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7945(2) -0.2173(2) 0.10480(19) 0.0367(5) Uani 1 1 d . . . . .
H10 H 0.8367 -0.2923 0.0638 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6819(2) -0.1257(2) 0.08023(19) 0.0393(6) Uani 1 1 d . . . . .
H11 H 0.6508 -0.1373 0.0194 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6159(2) -0.0190(2) 0.14315(18) 0.0350(5) Uani 1 1 d . . . . .
H12 H 0.5389 0.0421 0.1260 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6613(2) -0.00001(18) 0.23229(17) 0.0294(5) Uani 1 1 d . . . . .
C14 C 0.4579(2) 0.40631(18) 0.21061(17) 0.0291(5) Uani 1 1 d . . . . .
C15 C 0.5428(2) 0.30240(18) 0.24782(17) 0.0308(5) Uani 1 1 d . . . . .
H15 H 0.6298 0.2952 0.2577 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4996(2) 0.21140(19) 0.26979(18) 0.0328(5) Uani 1 1 d . . . . .
C17 C 0.3694(2) 0.2214(2) 0.2598(2) 0.0408(6) Uani 1 1 d . . . . .
H17 H 0.3367 0.1612 0.2810 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2898(2) 0.3209(2) 0.2184(2) 0.0406(6) Uani 1 1 d . . . . .
H18 H 0.2032 0.3271 0.2083 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3335(2) 0.41278(19) 0.19096(19) 0.0328(5) Uani 1 1 d . . . . .
C20 C 0.2516(2) 0.5119(2) 0.1387(2) 0.0372(6) Uani 1 1 d . . . . .
C21 C 0.3074(2) 0.60219(18) 0.10955(18) 0.0329(5) Uani 1 1 d . . . . .
C22 C 0.2378(2) 0.6987(2) 0.05642(19) 0.0394(6) Uani 1 1 d . . . . .
H22 H 0.1577 0.7023 0.0362 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2822(3) 0.7870(2) 0.0332(2) 0.0432(6) Uani 1 1 d . . . . .
H23 H 0.2357 0.8503 -0.0052 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3961(3) 0.7841(2) 0.0660(2) 0.0403(6) Uani 1 1 d . . . . .
H24 H 0.4248 0.8476 0.0524 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4685(2) 0.69103(19) 0.11792(19) 0.0362(5) Uani 1 1 d . . . . .
H25 H 0.5466 0.6904 0.1395 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4262(2) 0.59675(18) 0.13886(17) 0.0301(5) Uani 1 1 d . . . . .
C32 C 0.9505(2) -0.16327(18) 0.36977(18) 0.0323(5) Uani 1 1 d . . . . .
C33 C 1.0886(2) -0.1816(2) 0.35236(18) 0.0351(5) Uani 1 1 d . . . . .
H33 H 1.1214 -0.1252 0.3179 0.042 Uiso 1 1 calc R U . . .
C34 C 1.1808(3) -0.2825(2) 0.3849(2) 0.0472(7) Uani 1 1 d . . . . .
H34 H 1.2753 -0.2926 0.3743 0.057 Uiso 1 1 calc R U . . .
C35 C 1.1389(3) -0.3669(2) 0.4314(2) 0.0502(7) Uani 1 1 d . U . . .
H35 H 1.2044 -0.4374 0.4492 0.060 Uiso 1 1 calc R U . . .
C36 C 0.9971(3) -0.3482(2) 0.4527(2) 0.0547(7) Uani 1 1 d . U . . .
H36 H 0.9651 -0.4045 0.4885 0.066 Uiso 1 1 calc R U . . .
C37 C 0.9043(3) -0.2478(2) 0.4215(2) 0.0439(6) Uani 1 1 d . . . . .
H37 H 0.8087 -0.2358 0.4351 0.053 Uiso 1 1 calc R U . . .
C38 C 0.9110(2) 0.03046(18) 0.28162(18) 0.0290(5) Uani 1 1 d . . . . .
C39 C 0.9208(3) 0.1161(2) 0.3458(2) 0.0411(6) Uani 1 1 d . . . . .
H39 H 0.8835 0.1236 0.4238 0.049 Uiso 1 1 calc R U . . .
C40 C 0.9835(3) 0.1894(2) 0.2979(2) 0.0486(7) Uani 1 1 d . . . . .
H40 H 0.9897 0.2464 0.3430 0.058 Uiso 1 1 calc R U . . .
C41 C 1.0375(3) 0.1805(2) 0.1845(2) 0.0479(7) Uani 1 1 d . . . . .
H41 H 1.0798 0.2318 0.1512 0.058 Uiso 1 1 calc R U . . .
C42 C 1.0294(3) 0.0968(2) 0.1204(2) 0.0478(7) Uani 1 1 d . . . . .
H42 H 1.0670 0.0899 0.0424 0.057 Uiso 1 1 calc R U . . .
C43 C 0.9669(3) 0.0225(2) 0.16832(19) 0.0402(6) Uani 1 1 d . . . . .
H43 H 0.9624 -0.0350 0.1227 0.048 Uiso 1 1 calc R U . . .
N1 N 0.59319(18) 0.10579(15) 0.30314(14) 0.0315(4) Uani 1 1 d . . . . .
N2 N 0.49946(18) 0.49972(15) 0.19028(15) 0.0317(4) Uani 1 1 d D . . . .
O1 O 0.14373(17) 0.51736(16) 0.11769(16) 0.0548(5) Uani 1 1 d . . . . .
N3A N 0.719(2) 0.5284(16) 0.3637(18) 0.046(4) Uani 0.26(2) 1 d D U P A 1
C27A C 0.6089(19) 0.5248(16) 0.3316(14) 0.034(4) Uani 0.26(2) 1 d D U P A 1
H27A H 0.5247 0.5343 0.3864 0.041 Uiso 0.26(2) 1 calc R U P A 1
C28A C 0.6168(19) 0.508(4) 0.2218(15) 0.031(5) Uani 0.26(2) 1 d D U P A 1
C29A C 0.7446(15) 0.478(3) 0.1426(18) 0.041(4) Uani 0.26(2) 1 d D U P A 1
H29A H 0.7565 0.4524 0.0687 0.049 Uiso 0.26(2) 1 calc R U P A 1
C30A C 0.8540(17) 0.485(2) 0.1736(19) 0.041(4) Uani 0.26(2) 1 d D U P A 1
H30A H 0.9391 0.4750 0.1196 0.049 Uiso 0.26(2) 1 calc R U P A 1
C31A C 0.839(2) 0.5074(19) 0.283(2) 0.051(4) Uani 0.26(2) 1 d D U P A 1
H31A H 0.9171 0.5081 0.3033 0.061 Uiso 0.26(2) 1 calc R U P A 1
N3Z N 0.6758(9) 0.5181(5) 0.3980(7) 0.0444(16) Uani 0.74(2) 1 d D U P A 2
C27Z C 0.5819(8) 0.5123(5) 0.3501(5) 0.0344(14) Uani 0.74(2) 1 d D U P A 2
H27Z H 0.4938 0.5169 0.3952 0.041 Uiso 0.74(2) 1 calc R U P A 2
C28Z C 0.6100(8) 0.4998(13) 0.2355(6) 0.0322(18) Uani 0.74(2) 1 d D U P A 2
C29Z C 0.7361(6) 0.4952(9) 0.1679(7) 0.0357(16) Uani 0.74(2) 1 d D U P A 2
H29Z H 0.7554 0.4887 0.0898 0.043 Uiso 0.74(2) 1 calc R U P A 2
C30Z C 0.8334(7) 0.5006(6) 0.2176(9) 0.0414(18) Uani 0.74(2) 1 d D U P A 2
H30Z H 0.9225 0.4955 0.1741 0.050 Uiso 0.74(2) 1 calc R U P A 2
C31Z C 0.7998(9) 0.5131(5) 0.3285(9) 0.042(2) Uani 0.74(2) 1 d D U P A 2
H31Z H 0.8670 0.5189 0.3611 0.051 Uiso 0.74(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
C1 C2 1.393(3) . ?
C1 C6 1.393(3) . ?
C1 N1 1.413(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.534(3) . ?
C7 C8 1.534(3) . ?
C7 C32 1.539(3) . ?
C7 C38 1.550(3) . ?
C8 C9 1.400(3) . ?
C8 C13 1.402(3) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(3) . ?
C12 H12 0.9500 . ?
C13 N1 1.415(3) . ?
C14 N2 1.393(3) . ?
C14 C19 1.402(3) . ?
C14 C15 1.410(3) . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 N1 1.439(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.464(3) . ?
C20 O1 1.237(3) . ?
C20 C21 1.465(3) . ?
C21 C22 1.402(3) . ?
C21 C26 1.404(3) . ?
C22 C23 1.356(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(3) . ?
C25 H25 0.9500 . ?
C26 N2 1.407(2) . ?
C32 C33 1.372(3) . ?
C32 C37 1.406(3) . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.357(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.384(3) . ?
C38 C39 1.403(3) . ?
C39 C40 1.374(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
N2 C28Z 1.454(5) . ?
N2 C28A 1.464(13) . ?
N3A C31A 1.354(13) . ?
N3A C27A 1.367(13) . ?
C27A C28A 1.379(13) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.385(14) . ?
C29A C30A 1.375(13) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.365(13) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
N3Z C27Z 1.336(6) . ?
N3Z C31Z 1.369(6) . ?
C27Z C28Z 1.393(6) . ?
C27Z H27Z 0.9500 . ?
C28Z C29Z 1.381(6) . ?
C29Z C30Z 1.381(7) . ?
C29Z H29Z 0.9500 . ?
C30Z C31Z 1.344(7) . ?
C30Z H30Z 0.9500 . ?
C31Z H31Z 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
C2 C1 C6 120.1(2) . . ?
C2 C1 N1 121.33(19) . . ?
C6 C1 N1 118.58(18) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 C7 116.87(18) . . ?
C5 C6 C7 124.09(19) . . ?
C6 C7 C8 106.82(17) . . ?
C6 C7 C32 111.62(17) . . ?
C8 C7 C32 111.42(17) . . ?
C6 C7 C38 107.56(17) . . ?
C8 C7 C38 107.94(16) . . ?
C32 C7 C38 111.27(18) . . ?
C9 C8 C13 118.6(2) . . ?
C9 C8 C7 123.80(19) . . ?
C13 C8 C7 117.21(18) . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.5(2) . . ?
C12 C13 N1 122.82(19) . . ?
C8 C13 N1 117.66(19) . . ?
N2 C14 C19 120.47(19) . . ?
N2 C14 C15 120.43(19) . . ?
C19 C14 C15 119.1(2) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 N1 117.5(2) . . ?
C17 C16 N1 121.4(2) . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 119.3(2) . . ?
C18 C19 C20 119.6(2) . . ?
C14 C19 C20 121.1(2) . . ?
O1 C20 C19 122.0(2) . . ?
O1 C20 C21 122.1(2) . . ?
C19 C20 C21 115.9(2) . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 C20 119.8(2) . . ?
C26 C21 C20 120.92(19) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.3(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.7(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 N2 120.2(2) . . ?
C21 C26 C25 118.83(19) . . ?
N2 C26 C25 120.9(2) . . ?
C33 C32 C37 118.8(2) . . ?
C33 C32 C7 123.1(2) . . ?
C37 C32 C7 118.2(2) . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 121.6(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 118.9(2) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C43 C38 C39 117.5(2) . . ?
C43 C38 C7 121.24(19) . . ?
C39 C38 C7 121.23(19) . . ?
C40 C39 C38 121.2(2) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.3(2) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 121.0(2) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C1 N1 C13 118.79(16) . . ?
C1 N1 C16 119.89(17) . . ?
C13 N1 C16 120.67(17) . . ?
C14 N2 C26 120.90(18) . . ?
C14 N2 C28Z 117.6(6) . . ?
C26 N2 C28Z 121.2(6) . . ?
C14 N2 C28A 124.3(16) . . ?
C26 N2 C28A 114.8(16) . . ?
C31A N3A C27A 116.7(14) . . ?
N3A C27A C28A 122.0(13) . . ?
N3A C27A H27A 119.0 . . ?
C28A C27A H27A 119.0 . . ?
C27A C28A C29A 119.3(13) . . ?
C27A C28A N2 120.7(12) . . ?
C29A C28A N2 119.1(13) . . ?
C30A C29A C28A 118.4(15) . . ?
C30A C29A H29A 120.8 . . ?
C28A C29A H29A 120.8 . . ?
C31A C30A C29A 119.2(14) . . ?
C31A C30A H30A 120.4 . . ?
C29A C30A H30A 120.4 . . ?
N3A C31A C30A 123.6(15) . . ?
N3A C31A H31A 118.2 . . ?
C30A C31A H31A 118.2 . . ?
C27Z N3Z C31Z 116.4(4) . . ?
N3Z C27Z C28Z 121.6(5) . . ?
N3Z C27Z H27Z 119.2 . . ?
C28Z C27Z H27Z 119.2 . . ?
C29Z C28Z C27Z 120.4(5) . . ?
C29Z C28Z N2 121.5(5) . . ?
C27Z C28Z N2 118.0(5) . . ?
C30Z C29Z C28Z 117.9(5) . . ?
C30Z C29Z H29Z 121.0 . . ?
C28Z C29Z H29Z 121.0 . . ?
C31Z C30Z C29Z 118.8(5) . . ?
C31Z C30Z H30Z 120.6 . . ?
C29Z C30Z H30Z 120.6 . . ?
C30Z C31Z N3Z 124.8(5) . . ?
C30Z C31Z H31Z 117.6 . . ?
N3Z C31Z H31Z 117.6 . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.039

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2053968'
loop_
_audit_author_name
_audit_author_address
'Jingwen Xu'
;South China University of Technology
China
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT088_1                   
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.62 Note  
RESPONSE: Seriously disordered structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H25 N3 O'
_chemical_formula_sum            'C33 H25 N3 O'
_chemical_formula_weight         479.56

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'
O O 0.0106 0.0060 '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                   13.6487(8)
_cell_length_b                   14.1942(8)
_cell_length_c                   15.4278(10)
_cell_angle_alpha                90.730(2)
_cell_angle_beta                 113.037(2)
_cell_angle_gamma                113.915(2)
_cell_volume                     2461.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2495
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      25.24

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17983
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         25.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             8759
_reflns_number_gt                3802
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0329P)²+0.9190P] 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         8759
_refine_ls_number_parameters     1191
_refine_ls_number_restraints     3058
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      0.945
_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
C19B C 0.7452(3) 0.8509(2) 0.9702(2) 0.0406(8) Uani 1 1 d . . . . .
C20B C 0.8277(3) 0.9039(2) 0.9344(2) 0.0453(9) Uani 1 1 d . . . . .
H20A H 0.8859 0.8813 0.9388 0.054 Uiso 1 1 calc R U . . .
C21B C 0.8252(3) 0.9890(3) 0.8926(2) 0.0524(9) Uani 1 1 d . . . . .
H21A H 0.8815 1.0244 0.8682 0.063 Uiso 1 1 calc R U . . .
C22B C 0.7410(3) 1.0228(3) 0.8861(3) 0.0544(10) Uani 1 1 d . . . . .
H22A H 0.7391 1.0810 0.8571 0.065 Uiso 1 1 calc R U . . .
C23B C 0.6599(3) 0.9711(3) 0.9220(2) 0.0504(9) Uani 1 1 d . . . . .
H23A H 0.6026 0.9948 0.9174 0.060 Uiso 1 1 calc R U . . .
C24B C 0.6596(3) 0.8852(2) 0.9649(2) 0.0424(8) Uani 1 1 d . . . . .
C25B C 0.5685(3) 0.8326(3) 1.0039(3) 0.0498(9) Uani 1 1 d . . . . .
C26B C 0.5790(3) 0.7381(2) 1.0454(2) 0.0461(9) Uani 1 1 d . . . . .
C27B C 0.5019(3) 0.6792(3) 1.0832(3) 0.0592(10) Uani 1 1 d . . . . .
H27A H 0.4453 0.7007 1.0856 0.071 Uiso 1 1 calc R U . . .
C28B C 0.5046(4) 0.5897(3) 1.1177(3) 0.0688(12) Uani 1 1 d . . . . .
H28A H 0.4515 0.5516 1.1441 0.083 Uiso 1 1 calc R U . . .
C29B C 0.5848(4) 0.5570(3) 1.1131(3) 0.0629(11) Uani 1 1 d . . . . .
H29A H 0.5862 0.4953 1.1354 0.075 Uiso 1 1 calc R U . . .
C30B C 0.6632(3) 0.6137(3) 1.0762(2) 0.0511(9) Uani 1 1 d . . . . .
H30A H 0.7179 0.5904 1.0727 0.061 Uiso 1 1 calc R U . . .
C31B C 0.6624(3) 0.7056(2) 1.0439(2) 0.0435(8) Uani 1 1 d . . . . .
C32B C 0.4415(3) 0.7955(3) 0.9220(3) 0.0756(13) Uani 1 1 d . . . . .
H32A H 0.3827 0.7616 0.9471 0.113 Uiso 1 1 calc R U . . .
H32B H 0.4329 0.8564 0.8973 0.113 Uiso 1 1 calc R U . . .
H32C H 0.4287 0.7452 0.8700 0.113 Uiso 1 1 calc R U . . .
C33B C 0.5890(4) 0.9135(3) 1.0841(3) 0.0767(13) Uani 1 1 d . . . . .
H33A H 0.5308 0.8807 1.1100 0.115 Uiso 1 1 calc R U . . .
H33B H 0.6695 0.9380 1.1356 0.115 Uiso 1 1 calc R U . . .
H33C H 0.5796 0.9734 1.0579 0.115 Uiso 1 1 calc R U . . .
N3B N 0.7463(2) 0.7630(2) 1.0101(2) 0.0431(7) Uani 1 1 d . . . . .
N1B N 0.8771(8) 0.5751(8) 0.8627(7) 0.032(2) Uani 0.570(11) 1 d D U P A 1
C1B C 0.8992(10) 0.6423(8) 0.9424(7) 0.034(3) Uani 0.570(11) 1 d D U P A 1
C2B C 0.8134(10) 0.6731(10) 0.9412(9) 0.027(3) Uani 0.570(11) 1 d D U P A 1
H2BA H 0.7405 0.6502 0.8850 0.032 Uiso 0.570(11) 1 calc R U P A 1
C3B C 0.8343(12) 0.7368(11) 1.0215(10) 0.034(3) Uani 0.570(11) 1 d D U P A 1
C4B C 0.9398(12) 0.7690(13) 1.1054(8) 0.037(2) Uani 0.570(11) 1 d D U P A 1
H4BA H 0.9528 0.8104 1.1612 0.044 Uiso 0.570(11) 1 calc R U P A 1
C5B C 1.0252(11) 0.7398(12) 1.1062(8) 0.040(3) Uani 0.570(11) 1 d D U P A 1
H5BA H 1.0968 0.7612 1.1633 0.048 Uiso 0.570(11) 1 calc R U P A 1
C6B C 1.0081(8) 0.6791(10) 1.0240(8) 0.031(2) Uani 0.570(11) 1 d D U P A 1
C7B C 1.1051(9) 0.6580(8) 1.0255(7) 0.039(2) Uani 0.570(11) 1 d D U P A 1
C8B C 1.0766(8) 0.5912(7) 0.9383(7) 0.039(2) Uani 0.570(11) 1 d D U P A 1
C9B C 1.1664(9) 0.5710(8) 0.9315(8) 0.052(3) Uani 0.570(11) 1 d D U P A 1
H9BA H 1.2430 0.6002 0.9843 0.062 Uiso 0.570(11) 1 calc R U P A 1
C10B C 1.1460(10) 0.5100(8) 0.8502(8) 0.056(3) Uani 0.570(11) 1 d D U P A 1
H10A H 1.2094 0.5019 0.8450 0.067 Uiso 0.570(11) 1 calc R U P A 1
C11B C 1.0325(11) 0.4607(9) 0.7765(8) 0.063(3) Uani 0.570(11) 1 d D U P A 1
H11A H 1.0162 0.4141 0.7226 0.076 Uiso 0.570(11) 1 calc R U P A 1
C12B C 0.9413(10) 0.4794(9) 0.7810(8) 0.054(3) Uani 0.570(11) 1 d D U P A 1
H12A H 0.8634 0.4459 0.7300 0.065 Uiso 0.570(11) 1 calc R U P A 1
C13B C 0.9651(9) 0.5482(9) 0.8616(8) 0.042(3) Uani 0.570(11) 1 d D U P A 1
N2B N 0.6507(9) 0.5734(8) 0.6295(8) 0.059(2) Uani 0.570(11) 1 d D U P A 1
C14B C 0.7511(9) 0.6014(8) 0.7110(7) 0.042(2) Uani 0.570(11) 1 d D U P A 1
H14B H 0.8155 0.6685 0.7229 0.050 Uiso 0.570(11) 1 calc R U P A 1
C15B C 0.7666(9) 0.5394(8) 0.7781(8) 0.037(2) Uani 0.570(11) 1 d D U P A 1
C16B C 0.6740(11) 0.4422(9) 0.7603(10) 0.042(3) Uani 0.570(11) 1 d D U P A 1
H16A H 0.6818 0.3974 0.8051 0.050 Uiso 0.570(11) 1 calc R U P A 1
C17B C 0.5699(11) 0.4096(8) 0.6778(10) 0.043(2) Uani 0.570(11) 1 d D U P A 1
H17A H 0.5051 0.3426 0.6653 0.052 Uiso 0.570(11) 1 calc R U P A 1
C18B C 0.5614(9) 0.4749(8) 0.6146(8) 0.043(3) Uani 0.570(11) 1 d D U P A 1
H18A H 0.4899 0.4512 0.5571 0.051 Uiso 0.570(11) 1 calc R U P A 1
O1B O 1.2045(8) 0.6958(11) 1.0951(8) 0.058(3) Uani 0.570(11) 1 d D U P A 1
N1Y N 0.8601(10) 0.5496(10) 0.8421(9) 0.037(3) Uani 0.430(11) 1 d D U P A 2
C1Y C 0.8881(10) 0.6203(9) 0.9208(9) 0.023(3) Uani 0.430(11) 1 d D U P A 2
C6Y C 1.0014(11) 0.6595(14) 0.9969(11) 0.036(3) Uani 0.430(11) 1 d D U P A 2
C7Y C 1.0946(11) 0.6360(11) 0.9925(10) 0.039(3) Uani 0.430(11) 1 d D U P A 2
C8Y C 1.0592(11) 0.5641(9) 0.9070(8) 0.042(3) Uani 0.430(11) 1 d D U P A 2
C13Y C 0.9443(10) 0.5221(11) 0.8354(10) 0.038(3) Uani 0.430(11) 1 d D U P A 2
C2Y C 0.8025(14) 0.6496(14) 0.9229(13) 0.028(3) Uani 0.430(11) 1 d D U P A 2
H2YA H 0.7257 0.6220 0.8705 0.033 Uiso 0.430(11) 1 calc R U P A 2
C3Y C 0.8312(14) 0.7184(15) 1.0013(12) 0.025(3) Uani 0.430(11) 1 d D U P A 2
C4Y C 0.9424(16) 0.7564(18) 1.0809(11) 0.044(4) Uani 0.430(11) 1 d D U P A 2
H4YA H 0.9605 0.8016 1.1366 0.053 Uiso 0.430(11) 1 calc R U P A 2
C5Y C 1.0251(15) 0.7266(16) 1.0764(11) 0.044(4) Uani 0.430(11) 1 d D U P A 2
H5YA H 1.1011 0.7530 1.1297 0.052 Uiso 0.430(11) 1 calc R U P A 2
C9Y C 1.1434(12) 0.5398(11) 0.8932(10) 0.045(3) Uani 0.430(11) 1 d D U P A 2
H9YA H 1.2242 0.5710 0.9396 0.054 Uiso 0.430(11) 1 calc R U P A 2
C10Y C 1.1066(12) 0.4706(12) 0.8116(10) 0.060(3) Uani 0.430(11) 1 d D U P A 2
H10B H 1.1631 0.4559 0.8004 0.071 Uiso 0.430(11) 1 calc R U P A 2
C11Y C 0.9874(12) 0.4213(12) 0.7446(10) 0.061(3) Uani 0.430(11) 1 d D U P A 2
H11B H 0.9631 0.3695 0.6912 0.073 Uiso 0.430(11) 1 calc R U P A 2
C12Y C 0.9045(12) 0.4463(12) 0.7545(11) 0.054(3) Uani 0.430(11) 1 d D U P A 2
H12B H 0.8235 0.4136 0.7085 0.065 Uiso 0.430(11) 1 calc R U P A 2
N2Y N 0.6112(12) 0.5350(11) 0.6182(9) 0.057(3) Uani 0.430(11) 1 d D U P A 2
C14Y C 0.7197(12) 0.5695(10) 0.6948(9) 0.049(4) Uani 0.430(11) 1 d D U P A 2
H14Y H 0.7807 0.6369 0.7017 0.058 Uiso 0.430(11) 1 calc R U P A 2
C15Y C 0.7439(11) 0.5095(10) 0.7626(9) 0.031(3) Uani 0.430(11) 1 d D U P A 2
C16Y C 0.6573(14) 0.4112(11) 0.7523(13) 0.037(3) Uani 0.430(11) 1 d D U P A 2
H16B H 0.6734 0.3685 0.7976 0.044 Uiso 0.430(11) 1 calc R U P A 2
C17Y C 0.5485(14) 0.3755(11) 0.6770(14) 0.043(3) Uani 0.430(11) 1 d D U P A 2
H17B H 0.4875 0.3077 0.6691 0.051 Uiso 0.430(11) 1 calc R U P A 2
C18Y C 0.5279(14) 0.4370(11) 0.6137(13) 0.056(4) Uani 0.430(11) 1 d D U P A 2
H18B H 0.4504 0.4109 0.5623 0.067 Uiso 0.430(11) 1 calc R U P A 2
O1Y O 1.1967(12) 0.6754(16) 1.0595(10) 0.065(4) Uani 0.430(11) 1 d D U P A 2
N1A N 0.4296(10) 0.1157(7) 0.3734(10) 0.045(2) Uani 0.601(9) 1 d D U P B 3
C1A C 0.3256(9) 0.0792(8) 0.3868(8) 0.046(3) Uani 0.601(9) 1 d D U P B 3
C2A C 0.2769(10) 0.1475(10) 0.3952(10) 0.041(2) Uani 0.601(9) 1 d D U P B 3
H2AA H 0.3163 0.2197 0.3937 0.050 Uiso 0.601(9) 1 calc R U P B 3
C3A C 0.1732(10) 0.1106(9) 0.4054(10) 0.048(3) Uani 0.601(9) 1 d D U P B 3
C4A C 0.1164(11) 0.0045(9) 0.4101(11) 0.057(3) Uani 0.601(9) 1 d D U P B 3
H4AA H 0.0443 -0.0217 0.4169 0.068 Uiso 0.601(9) 1 calc R U P B 3
C5A C 0.1664(10) -0.0615(8) 0.4045(9) 0.060(3) Uani 0.601(9) 1 d D U P B 3
H5AA H 0.1291 -0.1325 0.4100 0.072 Uiso 0.601(9) 1 calc R U P B 3
C6A C 0.2702(10) -0.0271(8) 0.3910(11) 0.049(3) Uani 0.601(9) 1 d D U P B 3
C7A C 0.3184(10) -0.0990(8) 0.3811(9) 0.062(3) Uani 0.601(9) 1 d D U P B 3
C8A C 0.4209(9) -0.0581(8) 0.3601(7) 0.053(3) Uani 0.601(9) 1 d D U P B 3
C9A C 0.4671(11) -0.1236(9) 0.3415(11) 0.070(4) Uani 0.601(9) 1 d D U P B 3
H9AA H 0.4313 -0.1959 0.3440 0.084 Uiso 0.601(9) 1 calc R U P B 3
C10A C 0.5628(12) -0.0861(10) 0.3199(12) 0.070(4) Uani 0.601(9) 1 d D U P B 3
H10C H 0.5925 -0.1321 0.3073 0.084 Uiso 0.601(9) 1 calc R U P B 3
C11A C 0.6158(14) 0.0197(10) 0.3165(14) 0.070(4) Uani 0.601(9) 1 d D U P B 3
H11C H 0.6812 0.0458 0.3004 0.084 Uiso 0.601(9) 1 calc R U P B 3
C12A C 0.5738(13) 0.0870(11) 0.3364(14) 0.059(3) Uani 0.601(9) 1 d D U P B 3
H12C H 0.6122 0.1597 0.3360 0.071 Uiso 0.601(9) 1 calc R U P B 3
C13A C 0.4750(11) 0.0487(8) 0.3570(11) 0.051(3) Uani 0.601(9) 1 d D U P B 3
N2A N 0.4871(10) 0.3479(9) 0.2581(7) 0.081(3) Uani 0.601(9) 1 d D U P B 3
C14A C 0.4388(10) 0.2491(9) 0.2754(8) 0.054(3) Uani 0.601(9) 1 d D U P B 3
H14A H 0.3709 0.1955 0.2241 0.064 Uiso 0.601(9) 1 calc R U P B 3
C15A C 0.4835(12) 0.2236(8) 0.3631(10) 0.045(3) Uani 0.601(9) 1 d D U P B 3
C16A C 0.5846(13) 0.2985(9) 0.4384(9) 0.058(3) Uani 0.601(9) 1 d D U P B 3
H16C H 0.6156 0.2810 0.4992 0.070 Uiso 0.601(9) 1 calc R U P B 3
C17A C 0.6388(10) 0.3958(8) 0.4254(7) 0.059(3) Uani 0.601(9) 1 d D U P B 3
H17C H 0.7092 0.4483 0.4758 0.071 Uiso 0.601(9) 1 calc R U P B 3
C18A C 0.5881(11) 0.4171(10) 0.3358(8) 0.071(3) Uani 0.601(9) 1 d D U P B 3
H18C H 0.6270 0.4865 0.3273 0.085 Uiso 0.601(9) 1 calc R U P B 3
N3A N 0.1191(10) 0.1780(9) 0.4071(7) 0.044(2) Uani 0.601(9) 1 d D U P B 3
C19A C 0.1327(8) 0.2199(6) 0.4970(6) 0.045(2) Uani 0.601(9) 1 d D U P B 3
C20A C 0.2125(8) 0.2081(7) 0.5813(5) 0.056(2) Uani 0.601(9) 1 d D U P B 3
H20B H 0.2566 0.1719 0.5778 0.067 Uiso 0.601(9) 1 calc R U P B 3
C21A C 0.2274(7) 0.2491(8) 0.6698(5) 0.066(2) Uani 0.601(9) 1 d D U P B 3
H21B H 0.2810 0.2405 0.7273 0.079 Uiso 0.601(9) 1 calc R U P B 3
C22A C 0.1645(7) 0.3021(8) 0.6745(6) 0.064(2) Uani 0.601(9) 1 d D U P B 3
H22B H 0.1740 0.3299 0.7352 0.077 Uiso 0.601(9) 1 calc R U P B 3
C23A C 0.0880(9) 0.3151(7) 0.5917(6) 0.053(2) Uani 0.601(9) 1 d D U P B 3
H23B H 0.0472 0.3543 0.5961 0.064 Uiso 0.601(9) 1 calc R U P B 3
C24A C 0.0681(9) 0.2724(8) 0.5008(6) 0.041(2) Uani 0.601(9) 1 d D U P B 3
C25A C -0.0194(9) 0.2882(8) 0.4120(6) 0.044(2) Uani 0.601(9) 1 d D U P B 3
C26A C -0.0377(8) 0.2300(6) 0.3197(7) 0.036(2) Uani 0.601(9) 1 d D U P B 3
C27A C -0.1210(12) 0.2270(11) 0.2290(8) 0.048(3) Uani 0.601(9) 1 d D U P B 3
H27B H -0.1686 0.2617 0.2258 0.058 Uiso 0.601(9) 1 calc R U P B 3
C28A C -0.1371(15) 0.1761(14) 0.1440(10) 0.055(3) Uani 0.601(9) 1 d D U P B 3
H28B H -0.1949 0.1763 0.0844 0.066 Uiso 0.601(9) 1 calc R U P B 3
C29A C -0.0696(14) 0.1253(14) 0.1458(10) 0.048(3) Uani 0.601(9) 1 d D U P B 3
H29B H -0.0807 0.0896 0.0877 0.057 Uiso 0.601(9) 1 calc R U P B 3
C30A C 0.0142(13) 0.1270(11) 0.2327(9) 0.046(3) Uani 0.601(9) 1 d D U P B 3
H30B H 0.0633 0.0944 0.2344 0.055 Uiso 0.601(9) 1 calc R U P B 3
C31A C 0.0284(13) 0.1765(12) 0.3195(8) 0.049(3) Uani 0.601(9) 1 d D U P B 3
C32A C 0.0305(9) 0.4072(6) 0.4103(7) 0.073(3) Uani 0.601(9) 1 d D U P B 3
H32D H 0.0432 0.4467 0.4694 0.109 Uiso 0.601(9) 1 calc R U P B 3
H32E H 0.1063 0.4311 0.4059 0.109 Uiso 0.601(9) 1 calc R U P B 3
H32F H -0.0263 0.4192 0.3545 0.109 Uiso 0.601(9) 1 calc R U P B 3
C33A C -0.1392(8) 0.2533(10) 0.4172(9) 0.080(4) Uani 0.601(9) 1 d D U P B 3
H33D H -0.1263 0.2914 0.4771 0.119 Uiso 0.601(9) 1 calc R U P B 3
H33E H -0.1933 0.2688 0.3622 0.119 Uiso 0.601(9) 1 calc R U P B 3
H33F H -0.1742 0.1775 0.4155 0.119 Uiso 0.601(9) 1 calc R U P B 3
O1A O 0.2711(11) -0.1931(7) 0.3875(9) 0.078(3) Uani 0.601(9) 1 d D U P B 3
N1Z N 0.4233(15) 0.0946(10) 0.3703(16) 0.050(4) Uani 0.399(9) 1 d D U P B 4
C1Z C 0.3154(13) 0.0562(12) 0.3782(12) 0.043(4) Uani 0.399(9) 1 d D U P B 4
C2Z C 0.2708(16) 0.1264(14) 0.3915(16) 0.049(5) Uani 0.399(9) 1 d D U P B 4
H2ZA H 0.3139 0.1998 0.3966 0.059 Uiso 0.399(9) 1 calc R U P B 4
C3Z C 0.1631(15) 0.0863(13) 0.3970(15) 0.041(3) Uani 0.399(9) 1 d D U P B 4
C4Z C 0.0959(16) -0.0214(12) 0.3897(15) 0.054(4) Uani 0.399(9) 1 d D U P B 4
H4ZA H 0.0214 -0.0469 0.3925 0.065 Uiso 0.399(9) 1 calc R U P B 4
C5Z C 0.1410(14) -0.0881(12) 0.3785(13) 0.052(4) Uani 0.399(9) 1 d D U P B 4
H5ZA H 0.0979 -0.1613 0.3743 0.062 Uiso 0.399(9) 1 calc R U P B 4
C6Z C 0.2501(15) -0.0502(11) 0.3730(16) 0.049(4) Uani 0.399(9) 1 d D U P B 4
C7Z C 0.2904(13) -0.1275(11) 0.3613(13) 0.054(4) Uani 0.399(9) 1 d D U P B 4
C8Z C 0.3976(13) -0.0853(11) 0.3472(10) 0.053(4) Uani 0.399(9) 1 d D U P B 4
C9Z C 0.4378(16) -0.1557(13) 0.3273(16) 0.060(4) Uani 0.399(9) 1 d D U P B 4
H9ZA H 0.3953 -0.2284 0.3251 0.072 Uiso 0.399(9) 1 calc R U P B 4
C10Z C 0.5369(18) -0.1218(14) 0.3109(19) 0.066(4) Uani 0.399(9) 1 d D U P B 4
H10D H 0.5620 -0.1706 0.2958 0.080 Uiso 0.399(9) 1 calc R U P B 4
C11Z C 0.6003(18) -0.0152(14) 0.3168(18) 0.057(4) Uani 0.399(9) 1 d D U P B 4
H11D H 0.6702 0.0085 0.3068 0.069 Uiso 0.399(9) 1 calc R U P B 4
C12Z C 0.5647(19) 0.0581(14) 0.337(2) 0.057(5) Uani 0.399(9) 1 d D U P B 4
H12D H 0.6077 0.1306 0.3384 0.068 Uiso 0.399(9) 1 calc R U P B 4
C13Z C 0.4634(17) 0.0222(12) 0.3547(17) 0.050(4) Uani 0.399(9) 1 d D U P B 4
N2Z N 0.5219(14) 0.3485(13) 0.2876(10) 0.062(3) Uani 0.399(9) 1 d D U P B 4
C14Z C 0.4632(15) 0.2450(14) 0.2916(14) 0.065(5) Uani 0.399(9) 1 d D U P B 4
H14Z H 0.4004 0.1983 0.2334 0.078 Uiso 0.399(9) 1 calc R U P B 4
C15Z C 0.4880(17) 0.2038(11) 0.3729(14) 0.040(3) Uani 0.399(9) 1 d D U P B 4
C16Z C 0.580(2) 0.2734(12) 0.4561(13) 0.053(4) Uani 0.399(9) 1 d D U P B 4
H16D H 0.6005 0.2484 0.5143 0.064 Uiso 0.399(9) 1 calc R U P B 4
C17Z C 0.6410(17) 0.3768(12) 0.4573(10) 0.050(4) Uani 0.399(9) 1 d D U P B 4
H17D H 0.7016 0.4243 0.5158 0.061 Uiso 0.399(9) 1 calc R U P B 4
C18Z C 0.6141(15) 0.4108(12) 0.3736(11) 0.052(4) Uani 0.399(9) 1 d D U P B 4
H18D H 0.6617 0.4818 0.3742 0.063 Uiso 0.399(9) 1 calc R U P B 4
N3Z N 0.1172(16) 0.1576(13) 0.4094(10) 0.047(4) Uani 0.399(9) 1 d D U P B 4
C19Z C 0.1279(11) 0.1874(10) 0.5019(9) 0.047(3) Uani 0.399(9) 1 d D U P B 4
C24Z C 0.0736(16) 0.2465(12) 0.5151(10) 0.053(4) Uani 0.399(9) 1 d D U P B 4
C25Z C 0.0130(13) 0.2924(11) 0.4343(10) 0.045(4) Uani 0.399(9) 1 d D U P B 4
C26Z C -0.0210(12) 0.2311(9) 0.3366(10) 0.048(5) Uani 0.399(9) 1 d D U P B 4
C31Z C 0.0318(17) 0.1686(16) 0.3268(11) 0.036(4) Uani 0.399(9) 1 d D U P B 4
C20Z C 0.1904(11) 0.1528(11) 0.5784(8) 0.061(3) Uani 0.399(9) 1 d D U P B 4
H20C H 0.2244 0.1095 0.5685 0.073 Uiso 0.399(9) 1 calc R U P B 4
C21Z C 0.2025(11) 0.1822(13) 0.6694(8) 0.077(4) Uani 0.399(9) 1 d D U P B 4
H21C H 0.2479 0.1613 0.7226 0.093 Uiso 0.399(9) 1 calc R U P B 4
C22Z C 0.1498(12) 0.2407(13) 0.6829(9) 0.077(4) Uani 0.399(9) 1 d D U P B 4
H22C H 0.1568 0.2587 0.7453 0.093 Uiso 0.399(9) 1 calc R U P B 4
C23Z C 0.0869(14) 0.2739(12) 0.6077(9) 0.063(4) Uani 0.399(9) 1 d D U P B 4
H23C H 0.0519 0.3160 0.6185 0.075 Uiso 0.399(9) 1 calc R U P B 4
C27Z C -0.1059(18) 0.2400(18) 0.2535(13) 0.047(4) Uani 0.399(9) 1 d D U P B 4
H27C H -0.1423 0.2828 0.2593 0.057 Uiso 0.399(9) 1 calc R U P B 4
C28Z C -0.138(2) 0.1884(19) 0.1638(13) 0.046(4) Uani 0.399(9) 1 d D U P B 4
H28C H -0.1947 0.1962 0.1081 0.055 Uiso 0.399(9) 1 calc R U P B 4
C29Z C -0.086(2) 0.125(2) 0.1559(15) 0.054(5) Uani 0.399(9) 1 d D U P B 4
H29C H -0.1083 0.0896 0.0940 0.065 Uiso 0.399(9) 1 calc R U P B 4
C30Z C -0.0038(19) 0.1128(18) 0.2353(13) 0.049(5) Uani 0.399(9) 1 d D U P B 4
H30C H 0.0289 0.0670 0.2285 0.059 Uiso 0.399(9) 1 calc R U P B 4
C32Z C 0.1033(14) 0.4061(9) 0.4445(11) 0.093(5) Uani 0.399(9) 1 d D U P B 4
H32G H 0.0660 0.4373 0.3930 0.139 Uiso 0.399(9) 1 calc R U P B 4
H32H H 0.1286 0.4479 0.5070 0.139 Uiso 0.399(9) 1 calc R U P B 4
H32I H 0.1726 0.4055 0.4398 0.139 Uiso 0.399(9) 1 calc R U P B 4
C33Z C -0.0953(13) 0.2937(14) 0.4396(14) 0.079(5) Uani 0.399(9) 1 d D U P B 4
H33G H -0.1326 0.3236 0.3869 0.118 Uiso 0.399(9) 1 calc R U P B 4
H33H H -0.1524 0.2217 0.4341 0.118 Uiso 0.399(9) 1 calc R U P B 4
H33I H -0.0708 0.3368 0.5013 0.118 Uiso 0.399(9) 1 calc R U P B 4
O1Z O 0.2355(16) -0.2218(10) 0.3614(13) 0.071(4) Uani 0.399(9) 1 d D U P B 4


_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
C19B C20B 1.397(4) . ?
C19B N3B 1.402(4) . ?
C19B C24B 1.412(4) . ?
C20B C21B 1.383(4) . ?
C20B H20A 0.9500 . ?
C21B C22B 1.386(5) . ?
C21B H21A 0.9500 . ?
C22B C23B 1.379(5) . ?
C22B H22A 0.9500 . ?
C23B C24B 1.395(4) . ?
C23B H23A 0.9500 . ?
C24B C25B 1.520(5) . ?
C25B C26B 1.528(4) . ?
C25B C33B 1.536(4) . ?
C25B C32B 1.552(5) . ?
C26B C27B 1.387(5) . ?
C26B C31B 1.399(4) . ?
C27B C28B 1.392(5) . ?
C27B H27A 0.9500 . ?
C28B C29B 1.375(5) . ?
C28B H28A 0.9500 . ?
C29B C30B 1.381(5) . ?
C29B H29A 0.9500 . ?
C30B C31B 1.405(4) . ?
C30B H30A 0.9500 . ?
C31B N3B 1.403(4) . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C33B H33A 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
N3B C3B 1.345(14) . ?
N3B C3Y 1.574(15) . ?
N1B C1B 1.399(8) . ?
N1B C13B 1.407(8) . ?
N1B C15B 1.435(8) . ?
C1B C6B 1.399(9) . ?
C1B C2B 1.401(10) . ?
C2B C3B 1.386(9) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.396(10) . ?
C4B C5B 1.381(10) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.408(9) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.463(9) . ?
C7B O1B 1.240(9) . ?
C7B C8B 1.455(8) . ?
C8B C13B 1.381(9) . ?
C8B C9B 1.406(10) . ?
C9B C10B 1.382(9) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.380(10) . ?
C10B H10A 0.9500 . ?
C11B C12B 1.400(10) . ?
C11B H11A 0.9500 . ?
C12B C13B 1.414(9) . ?
C12B H12A 0.9500 . ?
N2B C14B 1.346(8) . ?
N2B C18B 1.373(8) . ?
C14B C15B 1.377(9) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.372(9) . ?
C16B C17B 1.374(9) . ?
C16B H16A 0.9500 . ?
C17B C18B 1.359(10) . ?
C17B H17A 0.9500 . ?
C18B H18A 0.9500 . ?
N1Y C1Y 1.386(10) . ?
N1Y C13Y 1.393(10) . ?
N1Y C15Y 1.439(9) . ?
C1Y C6Y 1.393(10) . ?
C1Y C2Y 1.401(11) . ?
C6Y C5Y 1.388(10) . ?
C6Y C7Y 1.465(11) . ?
C7Y O1Y 1.244(11) . ?
C7Y C8Y 1.443(10) . ?
C8Y C13Y 1.380(10) . ?
C8Y C9Y 1.413(11) . ?
C13Y C12Y 1.403(11) . ?
C2Y C3Y 1.364(11) . ?
C2Y H2YA 0.9500 . ?
C3Y C4Y 1.402(11) . ?
C4Y C5Y 1.381(12) . ?
C4Y H4YA 0.9500 . ?
C5Y H5YA 0.9500 . ?
C9Y C10Y 1.369(11) . ?
C9Y H9YA 0.9500 . ?
C10Y C11Y 1.395(11) . ?
C10Y H10B 0.9500 . ?
C11Y C12Y 1.375(11) . ?
C11Y H11B 0.9500 . ?
C12Y H12B 0.9500 . ?
N2Y C14Y 1.363(10) . ?
N2Y C18Y 1.374(10) . ?
C14Y C15Y 1.381(11) . ?
C14Y H14Y 0.9500 . ?
C15Y C16Y 1.371(11) . ?
C16Y C17Y 1.355(11) . ?
C16Y H16B 0.9500 . ?
C17Y C18Y 1.341(12) . ?
C17Y H17B 0.9500 . ?
C18Y H18B 0.9500 . ?
N1A C13A 1.394(9) . ?
N1A C1A 1.401(8) . ?
N1A C15A 1.448(8) . ?
C1A C6A 1.402(9) . ?
C1A C2A 1.409(9) . ?
C2A C3A 1.372(9) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.405(9) . ?
C3A N3A 1.431(8) . ?
C4A C5A 1.383(9) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.401(9) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.456(9) . ?
C7A O1A 1.251(9) . ?
C7A C8A 1.448(9) . ?
C8A C9A 1.398(9) . ?
C8A C13A 1.402(9) . ?
C9A C10A 1.373(10) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.389(10) . ?
C10A H10C 0.9500 . ?
C11A C12A 1.382(10) . ?
C11A H11C 0.9500 . ?
C12A C13A 1.402(9) . ?
C12A H12C 0.9500 . ?
N2A C14A 1.368(8) . ?
N2A C18A 1.372(9) . ?
C14A C15A 1.371(9) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.382(9) . ?
C16A C17A 1.338(10) . ?
C16A H16C 0.9500 . ?
C17A C18A 1.383(9) . ?
C17A H17C 0.9500 . ?
C18A H18C 0.9500 . ?
N3A C19A 1.415(8) . ?
N3A C31A 1.424(8) . ?
C19A C24A 1.380(9) . ?
C19A C20A 1.397(9) . ?
C20A C21A 1.383(9) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.371(10) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.369(9) . ?
C22A H22B 0.9500 . ?
C23A C24A 1.398(9) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.516(9) . ?
C25A C26A 1.516(8) . ?
C25A C33A 1.540(10) . ?
C25A C32A 1.549(10) . ?
C26A C31A 1.397(9) . ?
C26A C27A 1.402(9) . ?
C27A C28A 1.381(10) . ?
C27A H27B 0.9500 . ?
C28A C29A 1.375(10) . ?
C28A H28B 0.9500 . ?
C29A C30A 1.373(9) . ?
C29A H29B 0.9500 . ?
C30A C31A 1.410(9) . ?
C30A H30B 0.9500 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
N1Z C13Z 1.403(11) . ?
N1Z C1Z 1.405(11) . ?
N1Z C15Z 1.430(10) . ?
C1Z C6Z 1.390(11) . ?
C1Z C2Z 1.411(11) . ?
C2Z C3Z 1.383(12) . ?
C2Z H2ZA 0.9500 . ?
C3Z C4Z 1.403(12) . ?
C3Z N3Z 1.434(10) . ?
C4Z C5Z 1.363(12) . ?
C4Z H4ZA 0.9500 . ?
C5Z C6Z 1.402(11) . ?
C5Z H5ZA 0.9500 . ?
C6Z C7Z 1.450(11) . ?
C7Z O1Z 1.241(11) . ?
C7Z C8Z 1.445(11) . ?
C8Z C13Z 1.396(11) . ?
C8Z C9Z 1.400(12) . ?
C9Z C10Z 1.367(13) . ?
C9Z H9ZA 0.9500 . ?
C10Z C11Z 1.385(12) . ?
C10Z H10D 0.9500 . ?
C11Z C12Z 1.391(12) . ?
C11Z H11D 0.9500 . ?
C12Z C13Z 1.407(12) . ?
C12Z H12D 0.9500 . ?
N2Z C18Z 1.373(12) . ?
N2Z C14Z 1.376(11) . ?
C14Z C15Z 1.370(12) . ?
C14Z H14Z 0.9500 . ?
C15Z C16Z 1.377(12) . ?
C16Z C17Z 1.359(12) . ?
C16Z H16D 0.9500 . ?
C17Z C18Z 1.350(11) . ?
C17Z H17D 0.9500 . ?
C18Z H18D 0.9500 . ?
N3Z C31Z 1.414(11) . ?
N3Z C19Z 1.417(11) . ?
C19Z C24Z 1.383(12) . ?
C19Z C20Z 1.388(12) . ?
C24Z C23Z 1.396(12) . ?
C24Z C25Z 1.520(11) . ?
C25Z C33Z 1.520(13) . ?
C25Z C26Z 1.528(11) . ?
C25Z C32Z 1.542(13) . ?
C26Z C31Z 1.388(11) . ?
C26Z C27Z 1.402(12) . ?
C31Z C30Z 1.406(12) . ?
C20Z C21Z 1.385(12) . ?
C20Z H20C 0.9500 . ?
C21Z C22Z 1.360(13) . ?
C21Z H21C 0.9500 . ?
C22Z C23Z 1.367(12) . ?
C22Z H22C 0.9500 . ?
C23Z H23C 0.9500 . ?
C27Z C28Z 1.372(12) . ?
C27Z H27C 0.9500 . ?
C28Z C29Z 1.372(13) . ?
C28Z H28C 0.9500 . ?
C29Z C30Z 1.376(13) . ?
C29Z H29C 0.9500 . ?
C30Z H30C 0.9500 . ?
C32Z H32G 0.9800 . ?
C32Z H32H 0.9800 . ?
C32Z H32I 0.9800 . ?
C33Z H33G 0.9800 . ?
C33Z H33H 0.9800 . ?
C33Z H33I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20B C19B N3B 120.0(3) . . ?
C20B C19B C24B 119.9(3) . . ?
N3B C19B C24B 120.1(3) . . ?
C21B C20B C19B 120.4(3) . . ?
C21B C20B H20A 119.8 . . ?
C19B C20B H20A 119.8 . . ?
C20B C21B C22B 120.2(4) . . ?
C20B C21B H21A 119.9 . . ?
C22B C21B H21A 119.9 . . ?
C23B C22B C21B 119.5(3) . . ?
C23B C22B H22A 120.2 . . ?
C21B C22B H22A 120.2 . . ?
C22B C23B C24B 122.0(3) . . ?
C22B C23B H23A 119.0 . . ?
C24B C23B H23A 119.0 . . ?
C23B C24B C19B 117.9(3) . . ?
C23B C24B C25B 119.3(3) . . ?
C19B C24B C25B 122.8(3) . . ?
C24B C25B C26B 112.0(3) . . ?
C24B C25B C33B 108.6(3) . . ?
C26B C25B C33B 108.6(3) . . ?
C24B C25B C32B 109.4(3) . . ?
C26B C25B C32B 109.1(3) . . ?
C33B C25B C32B 109.1(3) . . ?
C27B C26B C31B 117.7(3) . . ?
C27B C26B C25B 120.3(3) . . ?
C31B C26B C25B 122.0(3) . . ?
C26B C27B C28B 122.2(4) . . ?
C26B C27B H27A 118.9 . . ?
C28B C27B H27A 118.9 . . ?
C29B C28B C27B 119.3(4) . . ?
C29B C28B H28A 120.3 . . ?
C27B C28B H28A 120.3 . . ?
C28B C29B C30B 120.1(4) . . ?
C28B C29B H29A 119.9 . . ?
C30B C29B H29A 119.9 . . ?
C29B C30B C31B 120.4(3) . . ?
C29B C30B H30A 119.8 . . ?
C31B C30B H30A 119.8 . . ?
C26B C31B N3B 121.2(3) . . ?
C26B C31B C30B 120.1(3) . . ?
N3B C31B C30B 118.6(3) . . ?
C25B C32B H32A 109.5 . . ?
C25B C32B H32B 109.5 . . ?
H32A C32B H32B 109.5 . . ?
C25B C32B H32C 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C25B C33B H33A 109.5 . . ?
C25B C33B H33B 109.5 . . ?
H33A C33B H33B 109.5 . . ?
C25B C33B H33C 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C3B N3B C19B 119.0(8) . . ?
C3B N3B C31B 119.1(8) . . ?
C19B N3B C31B 121.7(3) . . ?
C19B N3B C3Y 118.1(8) . . ?
C31B N3B C3Y 119.5(8) . . ?
C1B N1B C13B 120.9(7) . . ?
C1B N1B C15B 119.7(7) . . ?
C13B N1B C15B 119.2(7) . . ?
N1B C1B C6B 119.7(8) . . ?
N1B C1B C2B 120.6(8) . . ?
C6B C1B C2B 119.7(7) . . ?
C3B C2B C1B 120.3(9) . . ?
C3B C2B H2BA 119.8 . . ?
C1B C2B H2BA 119.8 . . ?
N3B C3B C2B 114.4(9) . . ?
N3B C3B C4B 125.1(9) . . ?
C2B C3B C4B 120.5(10) . . ?
C5B C4B C3B 119.2(9) . . ?
C5B C4B H4BA 120.4 . . ?
C3B C4B H4BA 120.4 . . ?
C4B C5B C6B 121.3(8) . . ?
C4B C5B H5BA 119.4 . . ?
C6B C5B H5BA 119.4 . . ?
C1B C6B C5B 118.8(8) . . ?
C1B C6B C7B 121.8(8) . . ?
C5B C6B C7B 119.3(8) . . ?
O1B C7B C8B 122.7(8) . . ?
O1B C7B C6B 122.4(8) . . ?
C8B C7B C6B 114.9(7) . . ?
C13B C8B C9B 118.9(7) . . ?
C13B C8B C7B 122.3(7) . . ?
C9B C8B C7B 118.8(7) . . ?
C10B C9B C8B 121.8(8) . . ?
C10B C9B H9BA 119.1 . . ?
C8B C9B H9BA 119.1 . . ?
C9B C10B C11B 119.2(8) . . ?
C9B C10B H10A 120.4 . . ?
C11B C10B H10A 120.4 . . ?
C10B C11B C12B 120.2(8) . . ?
C10B C11B H11A 119.9 . . ?
C12B C11B H11A 119.9 . . ?
C11B C12B C13B 120.0(8) . . ?
C11B C12B H12A 120.0 . . ?
C13B C12B H12A 120.0 . . ?
C8B C13B N1B 120.0(7) . . ?
C8B C13B C12B 119.6(7) . . ?
N1B C13B C12B 120.3(7) . . ?
C14B N2B C18B 115.5(8) . . ?
N2B C14B C15B 124.3(7) . . ?
N2B C14B H14B 117.8 . . ?
C15B C14B H14B 117.8 . . ?
C16B C15B C14B 117.8(8) . . ?
C16B C15B N1B 121.5(8) . . ?
C14B C15B N1B 120.7(7) . . ?
C15B C16B C17B 120.1(9) . . ?
C15B C16B H16A 119.9 . . ?
C17B C16B H16A 119.9 . . ?
C18B C17B C16B 118.7(8) . . ?
C18B C17B H17A 120.6 . . ?
C16B C17B H17A 120.6 . . ?
C17B C18B N2B 123.5(8) . . ?
C17B C18B H18A 118.3 . . ?
N2B C18B H18A 118.3 . . ?
C1Y N1Y C13Y 121.5(9) . . ?
C1Y N1Y C15Y 119.2(9) . . ?
C13Y N1Y C15Y 119.2(8) . . ?
N1Y C1Y C6Y 118.6(9) . . ?
N1Y C1Y C2Y 119.7(9) . . ?
C6Y C1Y C2Y 121.6(10) . . ?
C5Y C6Y C1Y 117.3(10) . . ?
C5Y C6Y C7Y 120.5(10) . . ?
C1Y C6Y C7Y 122.2(9) . . ?
O1Y C7Y C8Y 123.3(9) . . ?
O1Y C7Y C6Y 121.2(9) . . ?
C8Y C7Y C6Y 115.6(9) . . ?
C13Y C8Y C9Y 118.9(9) . . ?
C13Y C8Y C7Y 120.7(9) . . ?
C9Y C8Y C7Y 120.3(9) . . ?
C8Y C13Y N1Y 121.3(9) . . ?
C8Y C13Y C12Y 122.2(9) . . ?
N1Y C13Y C12Y 116.5(8) . . ?
C3Y C2Y C1Y 119.0(12) . . ?
C3Y C2Y H2YA 120.5 . . ?
C1Y C2Y H2YA 120.5 . . ?
C2Y C3Y C4Y 121.2(12) . . ?
C2Y C3Y N3B 124.1(11) . . ?
C4Y C3Y N3B 114.7(11) . . ?
C5Y C4Y C3Y 118.3(10) . . ?
C5Y C4Y H4YA 120.8 . . ?
C3Y C4Y H4YA 120.8 . . ?
C4Y C5Y C6Y 122.5(11) . . ?
C4Y C5Y H5YA 118.7 . . ?
C6Y C5Y H5YA 118.7 . . ?
C10Y C9Y C8Y 118.8(10) . . ?
C10Y C9Y H9YA 120.6 . . ?
C8Y C9Y H9YA 120.6 . . ?
C9Y C10Y C11Y 121.2(11) . . ?
C9Y C10Y H10B 119.4 . . ?
C11Y C10Y H10B 119.4 . . ?
C12Y C11Y C10Y 121.1(10) . . ?
C12Y C11Y H11B 119.4 . . ?
C10Y C11Y H11B 119.4 . . ?
C11Y C12Y C13Y 117.3(10) . . ?
C11Y C12Y H12B 121.3 . . ?
C13Y C12Y H12B 121.3 . . ?
C14Y N2Y C18Y 115.2(10) . . ?
N2Y C14Y C15Y 122.2(9) . . ?
N2Y C14Y H14Y 118.9 . . ?
C15Y C14Y H14Y 118.9 . . ?
C16Y C15Y C14Y 119.5(9) . . ?
C16Y C15Y N1Y 120.6(10) . . ?
C14Y C15Y N1Y 119.9(9) . . ?
C17Y C16Y C15Y 119.4(11) . . ?
C17Y C16Y H16B 120.3 . . ?
C15Y C16Y H16B 120.3 . . ?
C18Y C17Y C16Y 119.3(11) . . ?
C18Y C17Y H17B 120.3 . . ?
C16Y C17Y H17B 120.3 . . ?
C17Y C18Y N2Y 124.4(11) . . ?
C17Y C18Y H18B 117.8 . . ?
N2Y C18Y H18B 117.8 . . ?
C13A N1A C1A 122.4(8) . . ?
C13A N1A C15A 117.9(7) . . ?
C1A N1A C15A 119.2(7) . . ?
N1A C1A C6A 118.7(8) . . ?
N1A C1A C2A 120.8(8) . . ?
C6A C1A C2A 120.6(8) . . ?
C3A C2A C1A 120.4(9) . . ?
C3A C2A H2AA 119.8 . . ?
C1A C2A H2AA 119.8 . . ?
C2A C3A C4A 119.9(8) . . ?
C2A C3A N3A 120.6(8) . . ?
C4A C3A N3A 119.5(8) . . ?
C5A C4A C3A 119.4(9) . . ?
C5A C4A H4AA 120.3 . . ?
C3A C4A H4AA 120.3 . . ?
C4A C5A C6A 122.1(9) . . ?
C4A C5A H5AA 118.9 . . ?
C6A C5A H5AA 118.9 . . ?
C1A C6A C5A 117.5(8) . . ?
C1A C6A C7A 121.2(8) . . ?
C5A C6A C7A 121.2(8) . . ?
O1A C7A C8A 121.4(8) . . ?
O1A C7A C6A 121.4(8) . . ?
C8A C7A C6A 117.2(7) . . ?
C9A C8A C13A 118.6(8) . . ?
C9A C8A C7A 121.1(8) . . ?
C13A C8A C7A 120.2(8) . . ?
C10A C9A C8A 121.7(9) . . ?
C10A C9A H9AA 119.2 . . ?
C8A C9A H9AA 119.2 . . ?
C9A C10A C11A 119.5(10) . . ?
C9A C10A H10C 120.3 . . ?
C11A C10A H10C 120.3 . . ?
C12A C11A C10A 120.3(11) . . ?
C12A C11A H11C 119.8 . . ?
C10A C11A H11C 119.8 . . ?
C11A C12A C13A 120.3(10) . . ?
C11A C12A H12C 119.8 . . ?
C13A C12A H12C 119.8 . . ?
N1A C13A C12A 120.5(8) . . ?
N1A C13A C8A 120.0(8) . . ?
C12A C13A C8A 119.5(9) . . ?
C14A N2A C18A 113.1(8) . . ?
N2A C14A C15A 123.2(8) . . ?
N2A C14A H14A 118.4 . . ?
C15A C14A H14A 118.4 . . ?
C14A C15A C16A 120.0(8) . . ?
C14A C15A N1A 119.2(7) . . ?
C16A C15A N1A 120.6(8) . . ?
C17A C16A C15A 119.8(8) . . ?
C17A C16A H16C 120.1 . . ?
C15A C16A H16C 120.1 . . ?
C16A C17A C18A 117.4(9) . . ?
C16A C17A H17C 121.3 . . ?
C18A C17A H17C 121.3 . . ?
N2A C18A C17A 126.4(10) . . ?
N2A C18A H18C 116.8 . . ?
C17A C18A H18C 116.8 . . ?
C19A N3A C31A 120.9(7) . . ?
C19A N3A C3A 118.2(7) . . ?
C31A N3A C3A 118.5(7) . . ?
C24A C19A C20A 120.8(7) . . ?
C24A C19A N3A 120.1(7) . . ?
C20A C19A N3A 119.1(7) . . ?
C21A C20A C19A 119.9(7) . . ?
C21A C20A H20B 120.0 . . ?
C19A C20A H20B 120.0 . . ?
C22A C21A C20A 119.8(7) . . ?
C22A C21A H21B 120.1 . . ?
C20A C21A H21B 120.1 . . ?
C23A C22A C21A 120.0(7) . . ?
C23A C22A H22B 120.0 . . ?
C21A C22A H22B 120.0 . . ?
C22A C23A C24A 121.8(8) . . ?
C22A C23A H23B 119.1 . . ?
C24A C23A H23B 119.1 . . ?
C19A C24A C23A 117.6(8) . . ?
C19A C24A C25A 123.3(7) . . ?
C23A C24A C25A 119.1(7) . . ?
C26A C25A C24A 112.4(8) . . ?
C26A C25A C33A 110.1(6) . . ?
C24A C25A C33A 109.9(7) . . ?
C26A C25A C32A 107.9(6) . . ?
C24A C25A C32A 108.4(6) . . ?
C33A C25A C32A 108.0(7) . . ?
C31A C26A C27A 115.5(7) . . ?
C31A C26A C25A 121.9(8) . . ?
C27A C26A C25A 122.5(8) . . ?
C28A C27A C26A 123.2(10) . . ?
C28A C27A H27B 118.4 . . ?
C26A C27A H27B 118.4 . . ?
C29A C28A C27A 120.1(11) . . ?
C29A C28A H28B 120.0 . . ?
C27A C28A H28B 120.0 . . ?
C30A C29A C28A 119.0(11) . . ?
C30A C29A H29B 120.5 . . ?
C28A C29A H29B 120.5 . . ?
C29A C30A C31A 120.9(10) . . ?
C29A C30A H30B 119.5 . . ?
C31A C30A H30B 119.5 . . ?
C26A C31A C30A 121.2(8) . . ?
C26A C31A N3A 120.5(8) . . ?
C30A C31A N3A 118.1(9) . . ?
C25A C32A H32D 109.5 . . ?
C25A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C25A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C25A C33A H33D 109.5 . . ?
C25A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C25A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C13Z N1Z C1Z 118.2(10) . . ?
C13Z N1Z C15Z 120.5(10) . . ?
C1Z N1Z C15Z 121.2(10) . . ?
C6Z C1Z N1Z 121.7(11) . . ?
C6Z C1Z C2Z 118.4(11) . . ?
N1Z C1Z C2Z 119.8(11) . . ?
C3Z C2Z C1Z 118.7(12) . . ?
C3Z C2Z H2ZA 120.6 . . ?
C1Z C2Z H2ZA 120.6 . . ?
C2Z C3Z C4Z 122.9(11) . . ?
C2Z C3Z N3Z 118.7(11) . . ?
C4Z C3Z N3Z 118.5(10) . . ?
C5Z C4Z C3Z 117.8(12) . . ?
C5Z C4Z H4ZA 121.1 . . ?
C3Z C4Z H4ZA 121.1 . . ?
C4Z C5Z C6Z 120.9(12) . . ?
C4Z C5Z H5ZA 119.6 . . ?
C6Z C5Z H5ZA 119.6 . . ?
C1Z C6Z C5Z 121.3(11) . . ?
C1Z C6Z C7Z 122.1(11) . . ?
C5Z C6Z C7Z 116.6(10) . . ?
O1Z C7Z C8Z 123.5(11) . . ?
O1Z C7Z C6Z 122.5(11) . . ?
C8Z C7Z C6Z 114.0(10) . . ?
C13Z C8Z C9Z 119.2(11) . . ?
C13Z C8Z C7Z 122.8(11) . . ?
C9Z C8Z C7Z 118.0(11) . . ?
C10Z C9Z C8Z 121.3(13) . . ?
C10Z C9Z H9ZA 119.3 . . ?
C8Z C9Z H9ZA 119.3 . . ?
C9Z C10Z C11Z 119.1(14) . . ?
C9Z C10Z H10D 120.5 . . ?
C11Z C10Z H10D 120.5 . . ?
C10Z C11Z C12Z 121.9(13) . . ?
C10Z C11Z H11D 119.0 . . ?
C12Z C11Z H11D 119.0 . . ?
C11Z C12Z C13Z 118.3(12) . . ?
C11Z C12Z H12D 120.9 . . ?
C13Z C12Z H12D 120.9 . . ?
C8Z C13Z N1Z 120.9(11) . . ?
C8Z C13Z C12Z 120.1(11) . . ?
N1Z C13Z C12Z 118.7(11) . . ?
C18Z N2Z C14Z 114.3(11) . . ?
C15Z C14Z N2Z 125.2(13) . . ?
C15Z C14Z H14Z 117.4 . . ?
N2Z C14Z H14Z 117.4 . . ?
C14Z C15Z C16Z 116.0(11) . . ?
C14Z C15Z N1Z 121.5(10) . . ?
C16Z C15Z N1Z 122.5(11) . . ?
C17Z C16Z C15Z 121.8(12) . . ?
C17Z C16Z H16D 119.1 . . ?
C15Z C16Z H16D 119.1 . . ?
C18Z C17Z C16Z 118.7(13) . . ?
C18Z C17Z H17D 120.7 . . ?
C16Z C17Z H17D 120.7 . . ?
C17Z C18Z N2Z 123.8(12) . . ?
C17Z C18Z H18D 118.1 . . ?
N2Z C18Z H18D 118.1 . . ?
C31Z N3Z C19Z 120.1(10) . . ?
C31Z N3Z C3Z 118.1(9) . . ?
C19Z N3Z C3Z 118.7(10) . . ?
C24Z C19Z C20Z 120.6(10) . . ?
C24Z C19Z N3Z 120.7(10) . . ?
C20Z C19Z N3Z 118.6(10) . . ?
C19Z C24Z C23Z 118.5(11) . . ?
C19Z C24Z C25Z 121.5(11) . . ?
C23Z C24Z C25Z 119.6(10) . . ?
C24Z C25Z C33Z 111.2(10) . . ?
C24Z C25Z C26Z 110.4(10) . . ?
C33Z C25Z C26Z 110.9(9) . . ?
C24Z C25Z C32Z 108.1(9) . . ?
C33Z C25Z C32Z 109.2(10) . . ?
C26Z C25Z C32Z 106.9(8) . . ?
C31Z C26Z C27Z 118.5(12) . . ?
C31Z C26Z C25Z 122.3(11) . . ?
C27Z C26Z C25Z 119.3(12) . . ?
C26Z C31Z C30Z 120.0(12) . . ?
C26Z C31Z N3Z 119.7(11) . . ?
C30Z C31Z N3Z 120.2(11) . . ?
C21Z C20Z C19Z 119.2(11) . . ?
C21Z C20Z H20C 120.4 . . ?
C19Z C20Z H20C 120.4 . . ?
C22Z C21Z C20Z 120.4(11) . . ?
C22Z C21Z H21C 119.8 . . ?
C20Z C21Z H21C 119.8 . . ?
C21Z C22Z C23Z 120.6(11) . . ?
C21Z C22Z H22C 119.7 . . ?
C23Z C22Z H22C 119.7 . . ?
C22Z C23Z C24Z 120.6(11) . . ?
C22Z C23Z H23C 119.7 . . ?
C24Z C23Z H23C 119.7 . . ?
C28Z C27Z C26Z 121.7(15) . . ?
C28Z C27Z H27C 119.2 . . ?
C26Z C27Z H27C 119.2 . . ?
C29Z C28Z C27Z 118.9(14) . . ?
C29Z C28Z H28C 120.6 . . ?
C27Z C28Z H28C 120.6 . . ?
C28Z C29Z C30Z 121.8(14) . . ?
C28Z C29Z H29C 119.1 . . ?
C30Z C29Z H29C 119.1 . . ?
C29Z C30Z C31Z 119.1(15) . . ?
C29Z C30Z H30C 120.4 . . ?
C31Z C30Z H30C 120.4 . . ?
C25Z C32Z H32G 109.5 . . ?
C25Z C32Z H32H 109.5 . . ?
H32G C32Z H32H 109.5 . . ?
C25Z C32Z H32I 109.5 . . ?
H32G C32Z H32I 109.5 . . ?
H32H C32Z H32I 109.5 . . ?
C25Z C33Z H33G 109.5 . . ?
C25Z C33Z H33H 109.5 . . ?
H33G C33Z H33H 109.5 . . ?
C25Z C33Z H33I 109.5 . . ?
H33G C33Z H33I 109.5 . . ?
H33H C33Z H33I 109.5 . . ?

_refine_diff_density_max         0.157
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.040

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2053969'
loop_
_audit_author_name
_audit_author_address
'Jingwen Xu'
;South China University of Technology
China
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_1_sq                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The diffraction of the crystal was very weak due to 
seriously disordered structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H27 N3 O, 0.31(C H Cl3) [+ solvent]'
_chemical_formula_sum            'C43.31 H27.31 Cl0.94 N3 O'
_chemical_formula_weight         639.19

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.4967(4)
_cell_length_b                   19.9207(9)
_cell_length_c                   20.1366(8)
_cell_angle_alpha                78.942(2)
_cell_angle_beta                 86.2920(10)
_cell_angle_gamma                79.882(2)
_cell_volume                     3678.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5824
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      23.30

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1329
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.135
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32306
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.576
_diffrn_reflns_theta_max         23.302
_diffrn_reflns_theta_full        23.302
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             10330
_reflns_number_gt                5522
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0960P)²+5.6992P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10330
_refine_ls_number_parameters     1064
_refine_ls_number_restraints     1868
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.2934
_refine_ls_wR_factor_gt          0.2499
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.002
_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
C1A C 0.5114(5) 0.8663(3) 0.0736(3) 0.0438(14) Uani 1 1 d . . . . .
C2A C 0.4340(6) 0.8118(3) 0.0959(3) 0.0461(14) Uani 1 1 d . . . . .
H2AA H 0.3826 0.8088 0.1381 0.055 Uiso 1 1 calc R U . . .
C3A C 0.4330(6) 0.7630(3) 0.0563(3) 0.0488(15) Uani 1 1 d . . . . .
C4A C 0.5033(6) 0.7670(3) -0.0066(3) 0.0528(15) Uani 1 1 d . . . . .
H4AA H 0.4992 0.7335 -0.0339 0.063 Uiso 1 1 calc R U . . .
C5A C 0.5793(6) 0.8206(3) -0.0289(3) 0.0540(16) Uani 1 1 d . . . . .
H5AA H 0.6263 0.8244 -0.0722 0.065 Uiso 1 1 calc R U . . .
C6A C 0.5878(6) 0.8695(3) 0.0119(3) 0.0428(14) Uani 1 1 d . . . . .
C7A C 0.6800(6) 0.9215(3) -0.0101(3) 0.0462(14) Uani 1 1 d . . . . .
C8A C 0.6886(6) 0.9673(3) 0.0368(3) 0.0479(15) Uani 1 1 d . . . . .
C9A C 0.7868(7) 1.0150(3) 0.0235(3) 0.0609(18) Uani 1 1 d . . . . .
H9AA H 0.8452 1.0171 -0.0167 0.073 Uiso 1 1 calc R U . . .
C10A C 0.7986(8) 1.0581(3) 0.0681(4) 0.069(2) Uani 1 1 d . . . . .
H10A H 0.8666 1.0887 0.0595 0.083 Uiso 1 1 calc R U . . .
C11A C 0.7109(8) 1.0564(3) 0.1252(4) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.7175 1.0871 0.1552 0.085 Uiso 1 1 calc R U . . .
C12A C 0.6146(7) 1.0119(3) 0.1402(3) 0.0605(17) Uani 1 1 d . . . . .
H12A H 0.5541 1.0124 0.1796 0.073 Uiso 1 1 calc R U . . .
C13A C 0.6051(6) 0.9656(3) 0.0973(3) 0.0468(15) Uani 1 1 d . . . . .
N2A N 0.4471(8) 0.8487(3) 0.2948(3) 0.0870(19) Uani 1 1 d . . . . .
C14A C 0.5054(8) 0.8610(4) 0.2321(3) 0.0656(19) Uani 1 1 d . . . . .
H14A H 0.5965 0.8352 0.2233 0.079 Uiso 1 1 calc R U . . .
C15A C 0.4405(6) 0.9088(3) 0.1798(3) 0.0512(15) Uani 1 1 d . . . . .
C16A C 0.3086(8) 0.9479(3) 0.1881(4) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.2630 0.9807 0.1519 0.090 Uiso 1 1 calc R U . . .
C17A C 0.2442(9) 0.9363(4) 0.2543(5) 0.103(3) Uani 1 1 d . . . . .
H17A H 0.1525 0.9606 0.2645 0.124 Uiso 1 1 calc R U . . .
C18A C 0.3235(12) 0.8869(4) 0.3040(5) 0.098(3) Uani 1 1 d . . . . .
H18A H 0.2826 0.8809 0.3486 0.117 Uiso 1 1 calc R U . . .
C19A C 0.2157(6) 0.5866(3) 0.1265(3) 0.0429(14) Uani 1 1 d . . . . .
C20A C 0.3633(6) 0.5905(3) 0.1489(3) 0.0451(14) Uani 1 1 d . . . . .
C21A C 0.4380(7) 0.5341(3) 0.1923(3) 0.0539(16) Uani 1 1 d . . . . .
H21A H 0.3920 0.4955 0.2101 0.065 Uiso 1 1 calc R U . . .
C22A C 0.5759(7) 0.5327(3) 0.2100(3) 0.0602(17) Uani 1 1 d . . . . .
H22A H 0.6234 0.4945 0.2408 0.072 Uiso 1 1 calc R U . . .
C23A C 0.6447(7) 0.5881(3) 0.1823(3) 0.0609(17) Uani 1 1 d . . . . .
H23A H 0.7416 0.5868 0.1925 0.073 Uiso 1 1 calc R U . . .
C24A C 0.5740(6) 0.6443(3) 0.1405(3) 0.0549(16) Uani 1 1 d . . . . .
H24A H 0.6218 0.6823 0.1227 0.066 Uiso 1 1 calc R U . . .
C25A C 0.4316(6) 0.6470(3) 0.1234(3) 0.0470(15) Uani 1 1 d . . . . .
C26A C 0.2123(6) 0.7132(3) 0.0716(3) 0.0465(14) Uani 1 1 d . . . . .
C27A C 0.1379(7) 0.7766(3) 0.0396(3) 0.0645(18) Uani 1 1 d . . . . .
H27A H 0.1870 0.8149 0.0258 0.077 Uiso 1 1 calc R U . . .
C28A C -0.0063(7) 0.7846(4) 0.0277(4) 0.071(2) Uani 1 1 d . . . . .
H28A H -0.0556 0.8280 0.0055 0.085 Uiso 1 1 calc R U . . .
C29A C -0.0780(7) 0.7297(4) 0.0480(3) 0.0686(19) Uani 1 1 d . . . . .
H29A H -0.1770 0.7347 0.0397 0.082 Uiso 1 1 calc R U . . .
C30A C -0.0058(6) 0.6677(3) 0.0801(3) 0.0558(16) Uani 1 1 d . . . . .
H30A H -0.0569 0.6303 0.0944 0.067 Uiso 1 1 calc R U . . .
C31A C 0.1399(6) 0.6572(3) 0.0928(3) 0.0455(14) Uani 1 1 d . . . . .
C32A C 0.1229(6) 0.5539(3) 0.1839(3) 0.0529(16) Uani 1 1 d . . . . .
C33A C 0.0733(7) 0.5782(4) 0.2419(3) 0.0667(19) Uani 1 1 d . . . . .
H33A H 0.0972 0.6200 0.2506 0.080 Uiso 1 1 calc R U . . .
C34A C -0.0128(8) 0.5402(5) 0.2877(4) 0.085(2) Uani 1 1 d . . . . .
H34A H -0.0487 0.5563 0.3281 0.102 Uiso 1 1 calc R U . . .
C35A C -0.0462(8) 0.4792(5) 0.2746(5) 0.088(3) Uani 1 1 d . . . . .
H35A H -0.1025 0.4532 0.3070 0.106 Uiso 1 1 calc R U . . .
C36A C -0.0004(8) 0.4555(4) 0.2165(5) 0.084(2) Uani 1 1 d . . . . .
H36A H -0.0267 0.4143 0.2076 0.100 Uiso 1 1 calc R U . . .
C37A C 0.0862(6) 0.4929(3) 0.1701(4) 0.0616(18) Uani 1 1 d . . . . .
C38A C 0.1519(7) 0.4803(3) 0.1046(4) 0.0621(18) Uani 1 1 d . . . . .
C39A C 0.1489(8) 0.4272(4) 0.0688(5) 0.085(2) Uani 1 1 d . . . . .
H39A H 0.0953 0.3911 0.0855 0.102 Uiso 1 1 calc R U . . .
C40A C 0.2265(9) 0.4288(5) 0.0080(5) 0.096(3) Uani 1 1 d . . . . .
H40A H 0.2267 0.3926 -0.0166 0.116 Uiso 1 1 calc R U . . .
C41A C 0.3037(8) 0.4813(5) -0.0181(4) 0.087(2) Uani 1 1 d . . . . .
H41A H 0.3566 0.4808 -0.0597 0.105 Uiso 1 1 calc R U . . .
C42A C 0.3027(7) 0.5349(4) 0.0175(4) 0.072(2) Uani 1 1 d . . . . .
H42A H 0.3541 0.5716 0.0000 0.087 Uiso 1 1 calc R U . . .
C43A C 0.2267(6) 0.5344(3) 0.0784(3) 0.0511(15) Uani 1 1 d . . . . .
N1B N 0.4689(10) 0.5929(6) 0.3894(6) 0.049(2) Uani 0.708(3) 1 d D U P A 1
C1B C 0.600(2) 0.6075(8) 0.4042(14) 0.047(3) Uani 0.708(3) 1 d D U P A 1
C2B C 0.617(2) 0.6777(9) 0.394(2) 0.045(3) Uani 0.708(3) 1 d D U P A 1
H2BA H 0.5427 0.7132 0.3745 0.054 Uiso 0.708(3) 1 calc R U P A 1
C3B C 0.7413(17) 0.6941(5) 0.4127(10) 0.049(2) Uani 0.357(3) 1 d D U P A 1
C4B C 0.8529(16) 0.6434(5) 0.4408(8) 0.062(3) Uani 0.708(3) 1 d D U P A 1
H4BA H 0.9382 0.6557 0.4536 0.074 Uiso 0.708(3) 1 calc R U P A 1
C5B C 0.8350(13) 0.5739(6) 0.4496(7) 0.061(3) Uani 0.708(3) 1 d D U P A 1
H5BA H 0.9098 0.5386 0.4686 0.073 Uiso 0.708(3) 1 calc R U P A 1
C6B C 0.7093(15) 0.5552(7) 0.4311(9) 0.053(3) Uani 0.708(3) 1 d D U P A 1
C7B C 0.6968(13) 0.4831(5) 0.4351(5) 0.057(3) Uani 0.708(3) 1 d D U P A 1
C8B C 0.5621(12) 0.4701(6) 0.4153(5) 0.052(3) Uani 0.708(3) 1 d D U P A 1
C9B C 0.5444(14) 0.4015(6) 0.4163(5) 0.072(3) Uani 0.708(3) 1 d D U P A 1
H9BA H 0.6192 0.3642 0.4312 0.086 Uiso 0.708(3) 1 calc R U P A 1
C10B C 0.4187(15) 0.3883(7) 0.3957(6) 0.078(3) Uani 0.708(3) 1 d D U P A 1
H10B H 0.4083 0.3419 0.3952 0.094 Uiso 0.708(3) 1 calc R U P A 1
C11B C 0.3054(15) 0.4425(5) 0.3755(6) 0.077(3) Uani 0.708(3) 1 d D U P A 1
H11B H 0.2179 0.4323 0.3628 0.092 Uiso 0.708(3) 1 calc R U P A 1
C12B C 0.3208(12) 0.5102(5) 0.3739(5) 0.060(2) Uani 0.708(3) 1 d D U P A 1
H12B H 0.2442 0.5469 0.3601 0.072 Uiso 0.708(3) 1 calc R U P A 1
C13B C 0.4512(11) 0.5248(6) 0.3928(6) 0.050(3) Uani 0.708(3) 1 d D U P A 1
N2B N 0.2539(13) 0.7333(5) 0.2693(5) 0.080(2) Uani 0.708(3) 1 d D U P A 1
C14B C 0.3544(11) 0.6756(5) 0.2946(5) 0.058(2) Uani 0.708(3) 1 d D U P A 1
H14B H 0.4202 0.6543 0.2642 0.070 Uiso 0.708(3) 1 calc R U P A 1
C15B C 0.3598(11) 0.6494(5) 0.3619(5) 0.048(2) Uani 0.708(3) 1 d D U P A 1
C16B C 0.2609(9) 0.6783(5) 0.4057(5) 0.065(3) Uani 0.708(3) 1 d D U P A 1
H16B H 0.2611 0.6569 0.4521 0.077 Uiso 0.708(3) 1 calc R U P A 1
C17B C 0.1645(9) 0.7349(5) 0.3860(6) 0.069(3) Uani 0.708(3) 1 d D U P A 1
H17B H 0.1008 0.7565 0.4170 0.083 Uiso 0.708(3) 1 calc R U P A 1
C18B C 0.1645(11) 0.7586(6) 0.3201(7) 0.080(3) Uani 0.708(3) 1 d D U P A 1
H18B H 0.0945 0.7981 0.3053 0.096 Uiso 0.708(3) 1 calc R U P A 1
O1B O 0.7954(9) 0.4353(4) 0.4540(4) 0.081(2) Uani 0.708(3) 1 d . U P A 1
C19B C 0.7677(13) 0.9257(7) 0.3685(7) 0.044(4) Uiso 0.357(3) 1 d D U P A 1
C20B C 0.8041(14) 0.8741(7) 0.3198(7) 0.044(5) Uiso 0.357(3) 1 d D U P A 1
C21B C 0.847(2) 0.9009(12) 0.2536(9) 0.047(5) Uiso 0.357(3) 1 d D U P A 1
H21B H 0.8523 0.9489 0.2422 0.056 Uiso 0.357(3) 1 calc R U P A 1
C22B C 0.881(4) 0.8611(14) 0.2038(11) 0.052(6) Uiso 0.357(3) 1 d D U P A 1
H22B H 0.9019 0.8818 0.1584 0.063 Uiso 0.357(3) 1 calc R U P A 1
C23B C 0.884(4) 0.7894(14) 0.2224(11) 0.053(6) Uiso 0.357(3) 1 d D U P A 1
H23B H 0.9206 0.7597 0.1912 0.063 Uiso 0.357(3) 1 calc R U P A 1
C24B C 0.835(4) 0.7617(12) 0.2864(11) 0.047(5) Uiso 0.357(3) 1 d D U P A 1
H24B H 0.8252 0.7141 0.2966 0.056 Uiso 0.357(3) 1 calc R U P A 1
C25B C 0.798(4) 0.8031(9) 0.3369(9) 0.045(5) Uiso 0.357(3) 1 d D U P A 1
N3B N 0.7534(17) 0.7678(5) 0.4013(8) 0.049(5) Uiso 0.357(3) 1 d D U P A 1
C26B C 0.6971(12) 0.8160(8) 0.4454(7) 0.045(5) Uiso 0.357(3) 1 d D U P A 1
C27B C 0.6309(17) 0.7869(9) 0.5070(7) 0.042(4) Uiso 0.357(3) 1 d D U P A 1
H27B H 0.6269 0.7387 0.5165 0.050 Uiso 0.357(3) 1 calc R U P A 1
C28B C 0.5722(16) 0.8279(8) 0.5535(7) 0.037(4) Uiso 0.357(3) 1 d D U P A 1
H28B H 0.5266 0.8076 0.5939 0.045 Uiso 0.357(3) 1 calc R U P A 1
C29B C 0.5792(19) 0.8980(9) 0.5418(8) 0.046(4) Uiso 0.357(3) 1 d D U P A 1
H29B H 0.5412 0.9259 0.5742 0.055 Uiso 0.357(3) 1 calc R U P A 1
C30B C 0.643(2) 0.9262(10) 0.4816(8) 0.047(5) Uiso 0.357(3) 1 d D U P A 1
H30B H 0.6484 0.9743 0.4731 0.056 Uiso 0.357(3) 1 calc R U P A 1
C31B C 0.7004(18) 0.8868(7) 0.4330(8) 0.046(5) Uiso 0.357(3) 1 d D U P A 1
C32B C 0.6741(17) 0.9931(6) 0.3378(10) 0.044(4) Uiso 0.357(3) 1 d D U P A 1
C33B C 0.5346(17) 1.0034(8) 0.3142(11) 0.049(4) Uiso 0.357(3) 1 d D U P A 1
H33B H 0.4858 0.9651 0.3175 0.059 Uiso 0.357(3) 1 calc R U P A 1
C34B C 0.4677(19) 1.0696(8) 0.2860(10) 0.057(5) Uiso 0.357(3) 1 d D U P A 1
H34B H 0.3734 1.0767 0.2699 0.069 Uiso 0.357(3) 1 calc R U P A 1
C35B C 0.5413(18) 1.1265(8) 0.2814(9) 0.051(4) Uiso 0.357(3) 1 d D U P A 1
H35B H 0.4968 1.1717 0.2612 0.061 Uiso 0.357(3) 1 calc R U P A 1
C36B C 0.679(2) 1.1165(7) 0.3062(11) 0.042(4) Uiso 0.357(3) 1 d D U P A 1
H36B H 0.7289 1.1542 0.3047 0.051 Uiso 0.357(3) 1 calc R U P A 1
C37B C 0.7387(17) 1.0505(6) 0.3325(10) 0.054(4) Uiso 0.357(3) 1 d D U P A 1
C38B C 0.885(2) 1.0257(7) 0.3657(13) 0.044(4) Uiso 0.357(3) 1 d D U P A 1
C39B C 0.9881(17) 1.0610(8) 0.3775(9) 0.053(4) Uiso 0.357(3) 1 d D U P A 1
H39B H 0.9806 1.1096 0.3622 0.064 Uiso 0.357(3) 1 calc R U P A 1
C40B C 1.1083(18) 1.0214(8) 0.4140(9) 0.049(4) Uiso 0.357(3) 1 d D U P A 1
H40B H 1.1830 1.0452 0.4207 0.058 Uiso 0.357(3) 1 calc R U P A 1
C41B C 1.1248(18) 0.9503(9) 0.4406(10) 0.045(4) Uiso 0.357(3) 1 d D U P A 1
H41B H 1.2018 0.9252 0.4678 0.054 Uiso 0.357(3) 1 calc R U P A 1
C42B C 1.0131(15) 0.9209(9) 0.4222(9) 0.046(4) Uiso 0.357(3) 1 d D U P A 1
H42B H 1.0176 0.8723 0.4367 0.055 Uiso 0.357(3) 1 calc R U P A 1
C43B C 0.8967(14) 0.9561(7) 0.3846(8) 0.043(4) Uiso 0.357(3) 1 d D U P A 1
N1Y N 0.503(3) 0.5887(17) 0.3792(18) 0.045(5) Uiso 0.292(3) 1 d . U P A 2
C1Y C 0.614(6) 0.617(2) 0.405(4) 0.044(5) Uiso 0.292(3) 1 d . U P A 2
C2Y C 0.628(7) 0.685(2) 0.392(5) 0.047(5) Uiso 0.292(3) 1 d D U P A 2
H2YA H 0.5515 0.7175 0.3710 0.056 Uiso 0.292(3) 1 calc R U P A 2
C3Y C 0.745(5) 0.7091(11) 0.408(3) 0.048(5) Uiso 0.292(3) 1 d D U P A 2
C4Y C 0.851(5) 0.6637(12) 0.443(2) 0.052(5) Uiso 0.292(3) 1 d D U P A 2
H4YA H 0.9273 0.6807 0.4590 0.063 Uiso 0.292(3) 1 calc R U P A 2
C5Y C 0.849(4) 0.5969(18) 0.4547(19) 0.049(5) Uiso 0.292(3) 1 d . U P A 2
H5YA H 0.9266 0.5664 0.4774 0.058 Uiso 0.292(3) 1 calc R U P A 2
C6Y C 0.732(5) 0.567(2) 0.434(3) 0.047(5) Uiso 0.292(3) 1 d . U P A 2
C7Y C 0.740(3) 0.4908(17) 0.4499(15) 0.050(5) Uiso 0.292(3) 1 d . U P A 2
C8Y C 0.619(3) 0.4689(17) 0.4239(17) 0.050(5) Uiso 0.292(3) 1 d . U P A 2
C9Y C 0.620(3) 0.3976(14) 0.4271(13) 0.058(5) Uiso 0.292(3) 1 d . U P A 2
H9YA H 0.6974 0.3641 0.4462 0.069 Uiso 0.292(3) 1 calc R U P A 2
C10Y C 0.506(3) 0.3771(16) 0.4020(15) 0.062(6) Uiso 0.292(3) 1 d . U P A 2
H10C H 0.5076 0.3289 0.4050 0.074 Uiso 0.292(3) 1 calc R U P A 2
C11Y C 0.387(4) 0.4238(18) 0.3720(17) 0.067(5) Uiso 0.292(3) 1 d . U P A 2
H11C H 0.3095 0.4086 0.3547 0.080 Uiso 0.292(3) 1 calc R U P A 2
C12Y C 0.392(3) 0.4936(15) 0.3700(15) 0.057(5) Uiso 0.292(3) 1 d . U P A 2
H12C H 0.3141 0.5276 0.3517 0.068 Uiso 0.292(3) 1 calc R U P A 2
C13Y C 0.506(3) 0.5145(19) 0.3935(18) 0.048(4) Uiso 0.292(3) 1 d . U P A 2
N2Y N 0.322(2) 0.7196(11) 0.2461(9) 0.067(5) Uiso 0.292(3) 1 d D U P A 2
C14Y C 0.414(2) 0.6664(13) 0.2846(11) 0.057(5) Uiso 0.292(3) 1 d D U P A 2
H14C H 0.5012 0.6490 0.2631 0.068 Uiso 0.292(3) 1 calc R U P A 2
C15Y C 0.391(3) 0.6374(15) 0.3495(11) 0.047(5) Uiso 0.292(3) 1 d D U P A 2
C16Y C 0.267(3) 0.6598(12) 0.3814(12) 0.058(5) Uiso 0.292(3) 1 d D U P A 2
H16C H 0.2462 0.6377 0.4263 0.069 Uiso 0.292(3) 1 calc R U P A 2
C17Y C 0.170(2) 0.7136(12) 0.3501(11) 0.064(5) Uiso 0.292(3) 1 d D U P A 2
H17C H 0.0849 0.7311 0.3730 0.077 Uiso 0.292(3) 1 calc R U P A 2
C18Y C 0.200(3) 0.7408(17) 0.2853(14) 0.068(6) Uiso 0.292(3) 1 d D U P A 2
H18C H 0.1322 0.7782 0.2639 0.082 Uiso 0.292(3) 1 calc R U P A 2
O1Y O 0.832(2) 0.4474(11) 0.4799(10) 0.065(6) Uiso 0.292(3) 1 d . U P A 2
C20Y C 0.8125(15) 0.8804(8) 0.3143(7) 0.041(5) Uiso 0.292(3) 1 d D U P A 2
C21Y C 0.861(3) 0.9104(11) 0.2507(9) 0.041(5) Uiso 0.292(3) 1 d D U P A 2
H21C H 0.8668 0.9585 0.2414 0.049 Uiso 0.292(3) 1 calc R U P A 2
C22Y C 0.902(3) 0.8712(13) 0.2010(10) 0.047(6) Uiso 0.292(3) 1 d D U P A 2
H22C H 0.9428 0.8909 0.1590 0.056 Uiso 0.292(3) 1 calc R U P A 2
C23Y C 0.883(3) 0.8020(12) 0.2138(10) 0.047(6) Uiso 0.292(3) 1 d D U P A 2
H23C H 0.9015 0.7758 0.1784 0.057 Uiso 0.292(3) 1 calc R U P A 2
C24Y C 0.837(3) 0.7705(11) 0.2774(9) 0.040(5) Uiso 0.292(3) 1 d D U P A 2
H24C H 0.8313 0.7225 0.2866 0.048 Uiso 0.292(3) 1 calc R U P A 2
C25Y C 0.799(3) 0.8113(9) 0.3281(9) 0.041(5) Uiso 0.292(3) 1 d D U P A 2
N3Y N 0.750(2) 0.7819(8) 0.3923(7) 0.046(4) Uiso 0.292(3) 1 d D U P A 2
C26Y C 0.6759(15) 0.8213(8) 0.4380(7) 0.043(5) Uiso 0.292(3) 1 d D U P A 2
C27Y C 0.595(2) 0.7920(10) 0.4941(9) 0.048(5) Uiso 0.292(3) 1 d D U P A 2
H27C H 0.5908 0.7438 0.5022 0.058 Uiso 0.292(3) 1 calc R U P A 2
C28Y C 0.522(3) 0.8342(11) 0.5373(10) 0.061(6) Uiso 0.292(3) 1 d D U P A 2
H28C H 0.4664 0.8147 0.5746 0.073 Uiso 0.292(3) 1 calc R U P A 2
C29Y C 0.530(2) 0.9041(11) 0.5263(10) 0.055(5) Uiso 0.292(3) 1 d D U P A 2
H29C H 0.4794 0.9327 0.5558 0.066 Uiso 0.292(3) 1 calc R U P A 2
C30Y C 0.611(2) 0.9322(10) 0.4723(9) 0.052(5) Uiso 0.292(3) 1 d D U P A 2
H30C H 0.6167 0.9801 0.4649 0.063 Uiso 0.292(3) 1 calc R U P A 2
C31Y C 0.6839(19) 0.8910(8) 0.4287(8) 0.044(5) Uiso 0.292(3) 1 d D U P A 2
C19Y C 0.7745(15) 0.9249(8) 0.3695(7) 0.045(5) Uiso 0.292(3) 1 d D U P A 2
C32Y C 0.7010(19) 0.9980(7) 0.3393(11) 0.047(5) Uiso 0.292(3) 1 d D U P A 2
C33Y C 0.564(2) 1.0152(9) 0.3125(15) 0.051(5) Uiso 0.292(3) 1 d D U P A 2
H33C H 0.5067 0.9806 0.3123 0.062 Uiso 0.292(3) 1 calc R U P A 2
C34Y C 0.513(2) 1.0850(9) 0.2863(11) 0.051(5) Uiso 0.292(3) 1 d D U P A 2
H34C H 0.4218 1.0995 0.2668 0.062 Uiso 0.292(3) 1 calc R U P A 2
C35Y C 0.604(2) 1.1327(10) 0.2903(12) 0.063(5) Uiso 0.292(3) 1 d D U P A 2
H35C H 0.5748 1.1797 0.2695 0.075 Uiso 0.292(3) 1 calc R U P A 2
C36Y C 0.739(3) 1.1151(10) 0.324(2) 0.070(6) Uiso 0.292(3) 1 d D U P A 2
H36C H 0.7908 1.1490 0.3322 0.084 Uiso 0.292(3) 1 calc R U P A 2
C37Y C 0.786(2) 1.0455(7) 0.3419(11) 0.046(4) Uiso 0.292(3) 1 d D U P A 2
C38Y C 0.9196(19) 1.0073(9) 0.3819(11) 0.044(4) Uiso 0.292(3) 1 d D U P A 2
C39Y C 1.031(2) 1.0374(10) 0.3964(12) 0.060(5) Uiso 0.292(3) 1 d D U P A 2
H39C H 1.0320 1.0859 0.3864 0.072 Uiso 0.292(3) 1 calc R U P A 2
C40Y C 1.143(3) 0.9878(13) 0.4281(16) 0.073(6) Uiso 0.292(3) 1 d D U P A 2
H40C H 1.2306 1.0032 0.4327 0.087 Uiso 0.292(3) 1 calc R U P A 2
C41Y C 1.137(2) 0.9184(14) 0.4530(15) 0.082(6) Uiso 0.292(3) 1 d D U P A 2
H41C H 1.2075 0.8896 0.4816 0.098 Uiso 0.292(3) 1 calc R U P A 2
C42Y C 1.019(2) 0.8927(11) 0.4334(12) 0.053(5) Uiso 0.292(3) 1 d D U P A 2
H42C H 1.0130 0.8448 0.4445 0.064 Uiso 0.292(3) 1 calc R U P A 2
C43Y C 0.9118(17) 0.9399(8) 0.3974(10) 0.045(4) Uiso 0.292(3) 1 d D U P A 2
C19 C 0.8073(11) 0.8998(6) 0.3840(5) 0.042(3) Uiso 0.351(3) 1 d D U P B 3
C20 C 0.8284(11) 0.8581(6) 0.3255(6) 0.045(4) Uiso 0.351(3) 1 d D U P B 3
C21 C 0.8708(19) 0.8882(9) 0.2605(7) 0.047(5) Uiso 0.351(3) 1 d D U P B 3
H21D H 0.8844 0.9353 0.2520 0.056 Uiso 0.351(3) 1 calc R U P B 3
C22 C 0.894(3) 0.8507(11) 0.2079(9) 0.048(5) Uiso 0.351(3) 1 d D U P B 3
H22D H 0.9242 0.8715 0.1641 0.058 Uiso 0.351(3) 1 calc R U P B 3
C23 C 0.870(3) 0.7819(12) 0.2206(10) 0.051(5) Uiso 0.351(3) 1 d D U P B 3
H23D H 0.8829 0.7564 0.1847 0.061 Uiso 0.351(3) 1 calc R U P B 3
C24 C 0.829(3) 0.7500(10) 0.2850(9) 0.047(5) Uiso 0.351(3) 1 d D U P B 3
H24D H 0.8182 0.7026 0.2939 0.056 Uiso 0.351(3) 1 calc R U P B 3
C25 C 0.804(3) 0.7899(8) 0.3363(7) 0.041(4) Uiso 0.351(3) 1 d D U P B 3
C3 C 0.7413(17) 0.6941(5) 0.4127(10) 0.049(2) Uani 0.351(3) 1 d D U P B 3
N3 N 0.7620(15) 0.7639(5) 0.4014(7) 0.048(4) Uiso 0.351(3) 1 d D U P B 3
C26 C 0.6893(12) 0.8009(7) 0.4481(6) 0.043(4) Uiso 0.351(3) 1 d D U P B 3
C27 C 0.6034(19) 0.7707(9) 0.5010(8) 0.047(5) Uiso 0.351(3) 1 d D U P B 3
H27D H 0.5920 0.7235 0.5060 0.056 Uiso 0.351(3) 1 calc R U P B 3
C28 C 0.536(2) 0.8122(9) 0.5456(9) 0.052(5) Uiso 0.351(3) 1 d D U P B 3
H28D H 0.4769 0.7929 0.5818 0.063 Uiso 0.351(3) 1 calc R U P B 3
C29 C 0.551(2) 0.8810(9) 0.5387(8) 0.049(5) Uiso 0.351(3) 1 d D U P B 3
H29D H 0.5056 0.9082 0.5703 0.059 Uiso 0.351(3) 1 calc R U P B 3
C30 C 0.634(2) 0.9101(9) 0.4853(8) 0.050(5) Uiso 0.351(3) 1 d D U P B 3
H30D H 0.6445 0.9574 0.4802 0.060 Uiso 0.351(3) 1 calc R U P B 3
C31 C 0.7032(14) 0.8701(7) 0.4391(7) 0.045(4) Uiso 0.351(3) 1 d D U P B 3
C32 C 0.7637(15) 0.9772(6) 0.3583(7) 0.043(3) Uiso 0.351(3) 1 d D U P B 3
C33 C 0.6384(19) 1.0107(7) 0.3252(10) 0.048(4) Uiso 0.351(3) 1 d D U P B 3
H33D H 0.5693 0.9843 0.3170 0.058 Uiso 0.351(3) 1 calc R U P B 3
C34 C 0.615(2) 1.0826(8) 0.3042(9) 0.062(4) Uiso 0.351(3) 1 d D U P B 3
H34D H 0.5275 1.1054 0.2836 0.075 Uiso 0.351(3) 1 calc R U P B 3
C35 C 0.719(3) 1.1206(11) 0.313(2) 0.072(6) Uiso 0.351(3) 1 d D U P B 3
H35D H 0.7083 1.1688 0.2949 0.087 Uiso 0.351(3) 1 calc R U P B 3
C36 C 0.8427(19) 1.0870(8) 0.3510(9) 0.070(4) Uiso 0.351(3) 1 d D U P B 3
H36D H 0.9086 1.1128 0.3634 0.083 Uiso 0.351(3) 1 calc R U P B 3
C37 C 0.863(2) 1.0163(7) 0.3686(14) 0.052(5) Uiso 0.351(3) 1 d D U P B 3
C38 C 0.9828(16) 0.9653(8) 0.4078(9) 0.054(4) Uiso 0.351(3) 1 d D U P B 3
C39 C 1.104(2) 0.9765(11) 0.4330(14) 0.070(5) Uiso 0.351(3) 1 d D U P B 3
H39D H 1.1244 1.0222 0.4283 0.084 Uiso 0.351(3) 1 calc R U P B 3
C40 C 1.201(2) 0.9187(9) 0.4664(11) 0.081(6) Uiso 0.351(3) 1 d D U P B 3
H40D H 1.2875 0.9262 0.4827 0.098 Uiso 0.351(3) 1 calc R U P B 3
C41 C 1.1713(17) 0.8512(9) 0.4757(10) 0.071(5) Uiso 0.351(3) 1 d D U P B 3
H41D H 1.2363 0.8125 0.4971 0.085 Uiso 0.351(3) 1 calc R U P B 3
C42 C 1.0397(16) 0.8435(9) 0.4518(9) 0.062(4) Uiso 0.351(3) 1 d D U P B 3
H42D H 1.0105 0.7993 0.4609 0.074 Uiso 0.351(3) 1 calc R U P B 3
C43 C 0.9517(13) 0.9004(7) 0.4148(7) 0.045(4) Uiso 0.351(3) 1 d D U P B 3
C44A C 1.0976(15) 0.7159(12) 0.5988(8) 0.096(6) Uiso 0.296(6) 1 d D U P C 4
H44A H 1.1206 0.6690 0.5860 0.115 Uiso 0.296(6) 1 calc R U P C 4
Cl1A Cl 1.2142(11) 0.7698(7) 0.5544(5) 0.090(3) Uiso 0.296(6) 1 d D U P C 4
Cl2A Cl 1.1252(14) 0.7089(6) 0.6847(4) 0.104(3) Uiso 0.296(6) 1 d D U P C 4
Cl3A Cl 0.9229(8) 0.7505(5) 0.5828(5) 0.110(3) Uiso 0.296(6) 1 d D U P C 4
C44Z C 1.102(3) 0.7054(18) 0.6130(12) 0.108(8) Uiso 0.133(5) 1 d D U P D 5
H44B H 1.1768 0.6640 0.6280 0.129 Uiso 0.133(5) 1 calc R U P D 5
Cl1Z Cl 1.187(3) 0.7628(16) 0.5572(12) 0.099(7) Uiso 0.133(5) 1 d D U P D 5
Cl2Z Cl 1.042(3) 0.7383(13) 0.6843(9) 0.137(7) Uiso 0.133(5) 1 d D U P D 5
Cl3Z Cl 0.9699(14) 0.6759(7) 0.5800(6) 0.070(5) Uiso 0.133(5) 1 d D U P D 5
C44 C 1.0726(18) 0.6976(15) 0.6155(9) 0.105(8) Uiso 0.200(6) 1 d D U P E 6
H44C H 1.0881 0.6519 0.6002 0.126 Uiso 0.200(6) 1 calc R U P E 6
Cl1 Cl 1.118(2) 0.7595(11) 0.5497(7) 0.168(7) Uiso 0.200(6) 1 d D U P E 6
Cl2 Cl 1.1779(13) 0.6904(7) 0.6853(5) 0.084(4) Uiso 0.200(6) 1 d D U P E 6
Cl3 Cl 0.8964(12) 0.7185(7) 0.6372(7) 0.122(5) Uiso 0.200(6) 1 d D U P E 6
N1A N 0.5145(5) 0.9154(2) 0.1144(2) 0.0473(12) Uani 1 1 d . . . . .
N3A N 0.3590(5) 0.7054(2) 0.0813(2) 0.0497(13) Uani 1 1 d . . . . .
O1A O 0.7515(4) 0.9241(2) -0.0643(2) 0.0628(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C6A 1.394(8) . ?
C1A N1A 1.397(7) . ?
C1A C2A 1.403(7) . ?
C2A C3A 1.371(8) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.389(8) . ?
C3A N3A 1.443(7) . ?
C4A C5A 1.380(8) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.404(8) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.460(8) . ?
C7A O1A 1.244(7) . ?
C7A C8A 1.447(8) . ?
C8A C13A 1.409(8) . ?
C8A C9A 1.423(8) . ?
C9A C10A 1.378(9) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.374(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.364(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.395(8) . ?
C12A H12A 0.9500 . ?
C13A N1A 1.411(7) . ?
N2A C18A 1.306(10) . ?
N2A C14A 1.342(8) . ?
C14A C15A 1.375(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.373(9) . ?
C15A N1A 1.446(7) . ?
C16A C17A 1.425(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.412(12) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C31A 1.515(8) . ?
C19A C20A 1.519(7) . ?
C19A C32A 1.522(8) . ?
C19A C43A 1.537(8) . ?
C20A C25A 1.395(7) . ?
C20A C21A 1.396(8) . ?
C21A C22A 1.374(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.387(8) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.365(8) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.406(8) . ?
C24A H24A 0.9500 . ?
C25A N3A 1.400(7) . ?
C26A C27A 1.394(8) . ?
C26A N3A 1.396(7) . ?
C26A C31A 1.397(8) . ?
C27A C28A 1.382(8) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.372(9) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.367(8) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.395(8) . ?
C30A H30A 0.9500 . ?
C32A C33A 1.374(9) . ?
C32A C37A 1.402(8) . ?
C33A C34A 1.394(9) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.385(11) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.362(11) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.398(9) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.469(10) . ?
C38A C39A 1.394(9) . ?
C38A C43A 1.396(8) . ?
C39A C40A 1.385(11) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.383(11) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.395(10) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.381(9) . ?
C42A H42A 0.9500 . ?
N1B C13B 1.384(14) . ?
N1B C1B 1.386(17) . ?
N1B C15B 1.439(15) . ?
C1B C6B 1.393(19) . ?
C1B C2B 1.409(18) . ?
C2B C3B 1.376(18) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.395(16) . ?
C3B N3B 1.467(12) . ?
C4B C5B 1.401(14) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.405(16) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.447(14) . ?
C7B O1B 1.235(13) . ?
C7B C8B 1.443(13) . ?
C8B C9B 1.403(15) . ?
C8B C13B 1.404(15) . ?
C9B C10B 1.371(14) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.403(15) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.377(13) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.412(14) . ?
C12B H12B 0.9500 . ?
N2B C14B 1.396(11) . ?
N2B C18B 1.399(12) . ?
C14B C15B 1.356(10) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.374(11) . ?
C16B C17B 1.334(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.320(12) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C32B 1.521(12) . ?
C19B C20B 1.534(11) . ?
C19B C43B 1.536(11) . ?
C19B C31B 1.541(12) . ?
C20B C25B 1.399(13) . ?
C20B C21B 1.401(13) . ?
C21B C22B 1.383(13) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.402(14) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.390(13) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.418(13) . ?
C24B H24B 0.9500 . ?
C25B N3B 1.429(12) . ?
N3B C26B 1.442(12) . ?
C26B C31B 1.389(13) . ?
C26B C27B 1.423(13) . ?
C27B C28B 1.385(13) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.382(14) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.386(13) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.396(13) . ?
C30B H30B 0.9500 . ?
C32B C37B 1.372(14) . ?
C32B C33B 1.405(15) . ?
C33B C34B 1.389(14) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.417(18) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.400(19) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.356(15) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.54(2) . ?
C38B C43B 1.353(15) . ?
C38B C39B 1.360(15) . ?
C39B C40B 1.426(19) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.401(18) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.399(14) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.385(15) . ?
C42B H42B 0.9500 . ?
N1Y C15Y 1.39(4) . ?
N1Y C1Y 1.44(5) . ?
N1Y C13Y 1.45(5) . ?
C1Y C2Y 1.36(5) . ?
C1Y C6Y 1.43(6) . ?
C2Y C3Y 1.37(5) . ?
C2Y H2YA 0.9500 . ?
C3Y C4Y 1.36(4) . ?
C3Y N3Y 1.432(16) . ?
C4Y C5Y 1.31(4) . ?
C4Y H4YA 0.9500 . ?
C5Y C6Y 1.47(5) . ?
C5Y H5YA 0.9500 . ?
C6Y C7Y 1.48(5) . ?
C7Y O1Y 1.22(4) . ?
C7Y C8Y 1.45(4) . ?
C8Y C13Y 1.38(4) . ?
C8Y C9Y 1.41(4) . ?
C9Y C10Y 1.37(4) . ?
C9Y H9YA 0.9500 . ?
C10Y C11Y 1.42(4) . ?
C10Y H10C 0.9500 . ?
C11Y C12Y 1.39(4) . ?
C11Y H11C 0.9500 . ?
C12Y C13Y 1.36(4) . ?
C12Y H12C 0.9500 . ?
N2Y C14Y 1.388(16) . ?
N2Y C18Y 1.410(17) . ?
C14Y C15Y 1.345(16) . ?
C14Y H14C 0.9500 . ?
C15Y C16Y 1.358(16) . ?
C16Y C17Y 1.362(15) . ?
C16Y H16C 0.9500 . ?
C17Y C18Y 1.347(17) . ?
C17Y H17C 0.9500 . ?
C18Y H18C 0.9500 . ?
C20Y C25Y 1.380(13) . ?
C20Y C21Y 1.393(13) . ?
C20Y C19Y 1.539(12) . ?
C21Y C22Y 1.380(14) . ?
C21Y H21C 0.9500 . ?
C22Y C23Y 1.396(15) . ?
C22Y H22C 0.9500 . ?
C23Y C24Y 1.393(14) . ?
C23Y H23C 0.9500 . ?
C24Y C25Y 1.414(13) . ?
C24Y H24C 0.9500 . ?
C25Y N3Y 1.399(13) . ?
N3Y C26Y 1.400(12) . ?
C26Y C31Y 1.379(13) . ?
C26Y C27Y 1.412(13) . ?
C27Y C28Y 1.394(14) . ?
C27Y H27C 0.9500 . ?
C28Y C29Y 1.383(15) . ?
C28Y H28C 0.9500 . ?
C29Y C30Y 1.376(14) . ?
C29Y H29C 0.9500 . ?
C30Y C31Y 1.386(13) . ?
C30Y H30C 0.9500 . ?
C31Y C19Y 1.542(12) . ?
C19Y C32Y 1.529(13) . ?
C19Y C43Y 1.549(12) . ?
C32Y C37Y 1.355(15) . ?
C32Y C33Y 1.404(16) . ?
C33Y C34Y 1.399(15) . ?
C33Y H33C 0.9500 . ?
C34Y C35Y 1.408(19) . ?
C34Y H34C 0.9500 . ?
C35Y C36Y 1.44(2) . ?
C35Y H35C 0.9500 . ?
C36Y C37Y 1.365(17) . ?
C36Y H36C 0.9500 . ?
C37Y C38Y 1.55(3) . ?
C38Y C43Y 1.334(16) . ?
C38Y C39Y 1.375(15) . ?
C39Y C40Y 1.41(2) . ?
C39Y H39C 0.9500 . ?
C40Y C41Y 1.39(2) . ?
C40Y H40C 0.9500 . ?
C41Y C42Y 1.414(16) . ?
C41Y H41C 0.9500 . ?
C42Y C43Y 1.393(17) . ?
C42Y H42C 0.9500 . ?
C19 C32 1.520(12) . ?
C19 C31 1.541(11) . ?
C19 C43 1.544(12) . ?
C19 C20 1.550(11) . ?
C20 C25 1.391(13) . ?
C20 C21 1.396(13) . ?
C21 C22 1.396(13) . ?
C21 H21D 0.9500 . ?
C22 C23 1.398(14) . ?
C22 H22D 0.9500 . ?
C23 C24 1.393(13) . ?
C23 H23D 0.9500 . ?
C24 C25 1.406(13) . ?
C24 H24D 0.9500 . ?
C25 N3 1.376(12) . ?
C3 N3 1.412(12) . ?
N3 C26 1.381(12) . ?
C26 C31 1.385(13) . ?
C26 C27 1.406(13) . ?
C27 C28 1.389(13) . ?
C27 H27D 0.9500 . ?
C28 C29 1.384(15) . ?
C28 H28D 0.9500 . ?
C29 C30 1.387(13) . ?
C29 H29D 0.9500 . ?
C30 C31 1.396(13) . ?
C30 H30D 0.9500 . ?
C32 C37 1.369(15) . ?
C32 C33 1.400(16) . ?
C33 C34 1.395(14) . ?
C33 H33D 0.9500 . ?
C34 C35 1.39(2) . ?
C34 H34D 0.9500 . ?
C35 C36 1.43(2) . ?
C35 H35D 0.9500 . ?
C36 C37 1.367(16) . ?
C36 H36D 0.9500 . ?
C37 C38 1.54(3) . ?
C38 C43 1.356(15) . ?
C38 C39 1.357(16) . ?
C39 C40 1.43(2) . ?
C39 H39D 0.9500 . ?
C40 C41 1.396(19) . ?
C40 H40D 0.9500 . ?
C41 C42 1.411(14) . ?
C41 H41D 0.9500 . ?
C42 C43 1.402(16) . ?
C42 H42D 0.9500 . ?
C44A Cl3A 1.707(14) . ?
C44A Cl2A 1.742(14) . ?
C44A Cl1A 1.761(14) . ?
C44A H44A 1.0000 . ?
C44Z Cl3Z 1.700(16) . ?
C44Z Cl1Z 1.711(16) . ?
C44Z Cl2Z 1.715(16) . ?
C44Z H44B 1.0000 . ?
C44 Cl3 1.701(15) . ?
C44 Cl1 1.717(15) . ?
C44 Cl2 1.746(15) . ?
C44 H44C 1.0000 . ?

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
C6A C1A N1A 120.9(5) . . ?
C6A C1A C2A 119.4(5) . . ?
N1A C1A C2A 119.7(5) . . ?
C3A C2A C1A 119.7(5) . . ?
C3A C2A H2AA 120.2 . . ?
C1A C2A H2AA 120.2 . . ?
C2A C3A C4A 121.7(5) . . ?
C2A C3A N3A 119.2(5) . . ?
C4A C3A N3A 119.2(6) . . ?
C5A C4A C3A 118.9(6) . . ?
C5A C4A H4AA 120.5 . . ?
C3A C4A H4AA 120.5 . . ?
C4A C5A C6A 120.6(6) . . ?
C4A C5A H5AA 119.7 . . ?
C6A C5A H5AA 119.7 . . ?
C1A C6A C5A 119.5(5) . . ?
C1A C6A C7A 121.0(5) . . ?
C5A C6A C7A 119.4(5) . . ?
O1A C7A C8A 122.3(5) . . ?
O1A C7A C6A 121.9(6) . . ?
C8A C7A C6A 115.7(5) . . ?
C13A C8A C9A 117.4(6) . . ?
C13A C8A C7A 122.4(5) . . ?
C9A C8A C7A 120.2(6) . . ?
C10A C9A C8A 121.1(6) . . ?
C10A C9A H9AA 119.5 . . ?
C8A C9A H9AA 119.5 . . ?
C11A C10A C9A 119.3(6) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C12A C11A C10A 122.0(7) . . ?
C12A C11A H11A 119.0 . . ?
C10A C11A H11A 119.0 . . ?
C11A C12A C13A 119.8(6) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C12A C13A C8A 120.3(5) . . ?
C12A C13A N1A 120.9(5) . . ?
C8A C13A N1A 118.8(5) . . ?
C18A N2A C14A 115.2(7) . . ?
N2A C14A C15A 123.6(7) . . ?
N2A C14A H14A 118.2 . . ?
C15A C14A H14A 118.2 . . ?
C16A C15A C14A 121.9(6) . . ?
C16A C15A N1A 120.6(6) . . ?
C14A C15A N1A 117.5(6) . . ?
C15A C16A C17A 115.8(7) . . ?
C15A C16A H16A 122.1 . . ?
C17A C16A H16A 122.1 . . ?
C18A C17A C16A 116.8(7) . . ?
C18A C17A H17A 121.6 . . ?
C16A C17A H17A 121.6 . . ?
N2A C18A C17A 126.6(8) . . ?
N2A C18A H18A 116.7 . . ?
C17A C18A H18A 116.7 . . ?
C31A C19A C20A 111.4(4) . . ?
C31A C19A C32A 110.8(5) . . ?
C20A C19A C32A 112.8(4) . . ?
C31A C19A C43A 110.3(4) . . ?
C20A C19A C43A 110.4(5) . . ?
C32A C19A C43A 100.6(4) . . ?
C25A C20A C21A 118.5(5) . . ?
C25A C20A C19A 121.7(5) . . ?
C21A C20A C19A 119.7(5) . . ?
C22A C21A C20A 122.1(6) . . ?
C22A C21A H21A 118.9 . . ?
C20A C21A H21A 118.9 . . ?
C21A C22A C23A 118.9(6) . . ?
C21A C22A H22A 120.5 . . ?
C23A C22A H22A 120.5 . . ?
C24A C23A C22A 120.3(6) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 121.1(6) . . ?
C23A C24A H24A 119.4 . . ?
C25A C24A H24A 119.4 . . ?
C20A C25A N3A 120.2(5) . . ?
C20A C25A C24A 118.9(5) . . ?
N3A C25A C24A 120.9(5) . . ?
C27A C26A N3A 120.2(5) . . ?
C27A C26A C31A 119.6(5) . . ?
N3A C26A C31A 120.1(5) . . ?
C28A C27A C26A 121.0(6) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C29A C28A C27A 119.8(6) . . ?
C29A C28A H28A 120.1 . . ?
C27A C28A H28A 120.1 . . ?
C30A C29A C28A 119.5(6) . . ?
C30A C29A H29A 120.3 . . ?
C28A C29A H29A 120.3 . . ?
C29A C30A C31A 122.7(6) . . ?
C29A C30A H30A 118.6 . . ?
C31A C30A H30A 118.6 . . ?
C30A C31A C26A 117.5(5) . . ?
C30A C31A C19A 120.5(5) . . ?
C26A C31A C19A 122.0(5) . . ?
C33A C32A C37A 121.1(6) . . ?
C33A C32A C19A 128.0(6) . . ?
C37A C32A C19A 110.9(6) . . ?
C32A C33A C34A 118.6(7) . . ?
C32A C33A H33A 120.7 . . ?
C34A C33A H33A 120.7 . . ?
C35A C34A C33A 120.1(8) . . ?
C35A C34A H34A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C36A C35A C34A 121.7(7) . . ?
C36A C35A H35A 119.1 . . ?
C34A C35A H35A 119.1 . . ?
C35A C36A C37A 118.8(8) . . ?
C35A C36A H36A 120.6 . . ?
C37A C36A H36A 120.6 . . ?
C36A C37A C32A 119.6(7) . . ?
C36A C37A C38A 131.2(7) . . ?
C32A C37A C38A 109.2(5) . . ?
C39A C38A C43A 120.7(7) . . ?
C39A C38A C37A 131.6(7) . . ?
C43A C38A C37A 107.7(5) . . ?
C40A C39A C38A 117.8(7) . . ?
C40A C39A H39A 121.1 . . ?
C38A C39A H39A 121.1 . . ?
C41A C40A C39A 122.3(8) . . ?
C41A C40A H40A 118.8 . . ?
C39A C40A H40A 118.8 . . ?
C40A C41A C42A 119.1(8) . . ?
C40A C41A H41A 120.5 . . ?
C42A C41A H41A 120.5 . . ?
C43A C42A C41A 119.8(7) . . ?
C43A C42A H42A 120.1 . . ?
C41A C42A H42A 120.1 . . ?
C42A C43A C38A 120.2(6) . . ?
C42A C43A C19A 128.2(6) . . ?
C38A C43A C19A 111.6(5) . . ?
C13B N1B C1B 120.0(13) . . ?
C13B N1B C15B 120.7(9) . . ?
C1B N1B C15B 118.8(11) . . ?
N1B C1B C6B 121.5(13) . . ?
N1B C1B C2B 117.9(15) . . ?
C6B C1B C2B 120.5(15) . . ?
C3B C2B C1B 119.2(17) . . ?
C3B C2B H2BA 120.4 . . ?
C1B C2B H2BA 120.4 . . ?
C2B C3B C4B 122.2(11) . . ?
C2B C3B N3B 117.1(12) . . ?
C4B C3B N3B 120.7(12) . . ?
C3B C4B C5B 117.8(12) . . ?
C3B C4B H4BA 121.1 . . ?
C5B C4B H4BA 121.1 . . ?
C4B C5B C6B 121.6(11) . . ?
C4B C5B H5BA 119.2 . . ?
C6B C5B H5BA 119.2 . . ?
C1B C6B C5B 118.6(11) . . ?
C1B C6B C7B 120.1(11) . . ?
C5B C6B C7B 121.1(12) . . ?
O1B C7B C8B 121.6(10) . . ?
O1B C7B C6B 122.2(11) . . ?
C8B C7B C6B 116.2(11) . . ?
C9B C8B C13B 119.6(10) . . ?
C9B C8B C7B 119.0(10) . . ?
C13B C8B C7B 121.3(10) . . ?
C10B C9B C8B 119.8(11) . . ?
C10B C9B H9BA 120.1 . . ?
C8B C9B H9BA 120.1 . . ?
C9B C10B C11B 121.0(11) . . ?
C9B C10B H10B 119.5 . . ?
C11B C10B H10B 119.5 . . ?
C12B C11B C10B 120.1(11) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C13B 119.6(10) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
N1B C13B C8B 120.3(10) . . ?
N1B C13B C12B 119.9(9) . . ?
C8B C13B C12B 119.8(10) . . ?
C14B N2B C18B 112.7(9) . . ?
C15B C14B N2B 121.1(9) . . ?
C15B C14B H14B 119.4 . . ?
N2B C14B H14B 119.4 . . ?
C14B C15B C16B 119.5(9) . . ?
C14B C15B N1B 121.8(9) . . ?
C16B C15B N1B 118.6(9) . . ?
C17B C16B C15B 123.1(9) . . ?
C17B C16B H16B 118.5 . . ?
C15B C16B H16B 118.5 . . ?
C18B C17B C16B 114.8(10) . . ?
C18B C17B H17B 122.6 . . ?
C16B C17B H17B 122.6 . . ?
C17B C18B N2B 128.6(10) . . ?
C17B C18B H18B 115.7 . . ?
N2B C18B H18B 115.7 . . ?
C32B C19B C20B 113.4(9) . . ?
C32B C19B C43B 98.3(10) . . ?
C20B C19B C43B 113.8(8) . . ?
C32B C19B C31B 113.3(9) . . ?
C20B C19B C31B 106.5(9) . . ?
C43B C19B C31B 111.7(9) . . ?
C25B C20B C21B 118.4(12) . . ?
C25B C20B C19B 124.9(11) . . ?
C21B C20B C19B 116.7(12) . . ?
C22B C21B C20B 123.4(15) . . ?
C22B C21B H21B 118.3 . . ?
C20B C21B H21B 118.3 . . ?
C21B C22B C23B 117.9(15) . . ?
C21B C22B H22B 121.1 . . ?
C23B C22B H22B 121.1 . . ?
C24B C23B C22B 119.9(15) . . ?
C24B C23B H23B 120.1 . . ?
C22B C23B H23B 120.1 . . ?
C23B C24B C25B 121.2(15) . . ?
C23B C24B H24B 119.4 . . ?
C25B C24B H24B 119.4 . . ?
C20B C25B C24B 118.7(12) . . ?
C20B C25B N3B 125.6(12) . . ?
C24B C25B N3B 115.6(13) . . ?
C25B N3B C26B 111.3(10) . . ?
C25B N3B C3B 121.4(13) . . ?
C26B N3B C3B 126.2(13) . . ?
C31B C26B C27B 118.0(11) . . ?
C31B C26B N3B 126.6(11) . . ?
C27B C26B N3B 115.5(12) . . ?
C28B C27B C26B 121.0(13) . . ?
C28B C27B H27B 119.5 . . ?
C26B C27B H27B 119.5 . . ?
C29B C28B C27B 120.8(12) . . ?
C29B C28B H28B 119.6 . . ?
C27B C28B H28B 119.6 . . ?
C28B C29B C30B 118.1(13) . . ?
C28B C29B H29B 120.9 . . ?
C30B C29B H29B 120.9 . . ?
C29B C30B C31B 122.5(14) . . ?
C29B C30B H30B 118.7 . . ?
C31B C30B H30B 118.7 . . ?
C26B C31B C30B 119.5(11) . . ?
C26B C31B C19B 124.0(11) . . ?
C30B C31B C19B 116.5(11) . . ?
C37B C32B C33B 117.5(11) . . ?
C37B C32B C19B 113.8(11) . . ?
C33B C32B C19B 128.8(11) . . ?
C34B C33B C32B 120.1(14) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C33B C34B C35B 119.5(14) . . ?
C33B C34B H34B 120.3 . . ?
C35B C34B H34B 120.3 . . ?
C36B C35B C34B 120.5(13) . . ?
C36B C35B H35B 119.8 . . ?
C34B C35B H35B 119.8 . . ?
C37B C36B C35B 117.0(14) . . ?
C37B C36B H36B 121.5 . . ?
C35B C36B H36B 121.5 . . ?
C36B C37B C32B 125.5(14) . . ?
C36B C37B C38B 127.5(12) . . ?
C32B C37B C38B 106.9(10) . . ?
C43B C38B C39B 122.4(15) . . ?
C43B C38B C37B 106.0(10) . . ?
C39B C38B C37B 131.7(12) . . ?
C38B C39B C40B 116.7(14) . . ?
C38B C39B H39B 121.6 . . ?
C40B C39B H39B 121.6 . . ?
C41B C40B C39B 125.2(13) . . ?
C41B C40B H40B 117.4 . . ?
C39B C40B H40B 117.4 . . ?
C42B C41B C40B 111.3(13) . . ?
C42B C41B H41B 124.4 . . ?
C40B C41B H41B 124.4 . . ?
C43B C42B C41B 126.1(15) . . ?
C43B C42B H42B 117.0 . . ?
C41B C42B H42B 117.0 . . ?
C38B C43B C42B 118.1(11) . . ?
C38B C43B C19B 114.9(11) . . ?
C42B C43B C19B 126.6(11) . . ?
C15Y N1Y C1Y 115(3) . . ?
C15Y N1Y C13Y 125(3) . . ?
C1Y N1Y C13Y 119(3) . . ?
C2Y C1Y C6Y 118(5) . . ?
C2Y C1Y N1Y 125(5) . . ?
C6Y C1Y N1Y 116(4) . . ?
C1Y C2Y C3Y 124(5) . . ?
C1Y C2Y H2YA 118.0 . . ?
C3Y C2Y H2YA 118.0 . . ?
C4Y C3Y C2Y 119(3) . . ?
C4Y C3Y N3Y 121(3) . . ?
C2Y C3Y N3Y 120(3) . . ?
C5Y C4Y C3Y 121(4) . . ?
C5Y C4Y H4YA 119.6 . . ?
C3Y C4Y H4YA 119.6 . . ?
C4Y C5Y C6Y 123(4) . . ?
C4Y C5Y H5YA 118.7 . . ?
C6Y C5Y H5YA 118.7 . . ?
C1Y C6Y C5Y 115(3) . . ?
C1Y C6Y C7Y 126(4) . . ?
C5Y C6Y C7Y 118(3) . . ?
O1Y C7Y C8Y 120(3) . . ?
O1Y C7Y C6Y 128(3) . . ?
C8Y C7Y C6Y 112(3) . . ?
C13Y C8Y C9Y 117(3) . . ?
C13Y C8Y C7Y 123(3) . . ?
C9Y C8Y C7Y 119(3) . . ?
C10Y C9Y C8Y 119(3) . . ?
C10Y C9Y H9YA 120.5 . . ?
C8Y C9Y H9YA 120.5 . . ?
C9Y C10Y C11Y 124(3) . . ?
C9Y C10Y H10C 118.0 . . ?
C11Y C10Y H10C 118.0 . . ?
C12Y C11Y C10Y 115(3) . . ?
C12Y C11Y H11C 122.7 . . ?
C10Y C11Y H11C 122.7 . . ?
C13Y C12Y C11Y 122(3) . . ?
C13Y C12Y H12C 119.1 . . ?
C11Y C12Y H12C 119.1 . . ?
C12Y C13Y C8Y 123(3) . . ?
C12Y C13Y N1Y 115(3) . . ?
C8Y C13Y N1Y 122(3) . . ?
C14Y N2Y C18Y 110.2(18) . . ?
C15Y C14Y N2Y 126.1(18) . . ?
C15Y C14Y H14C 116.9 . . ?
N2Y C14Y H14C 116.9 . . ?
C14Y C15Y C16Y 118.6(18) . . ?
C14Y C15Y N1Y 116(2) . . ?
C16Y C15Y N1Y 126(2) . . ?
C15Y C16Y C17Y 121.0(19) . . ?
C15Y C16Y H16C 119.5 . . ?
C17Y C16Y H16C 119.5 . . ?
C18Y C17Y C16Y 117.3(18) . . ?
C18Y C17Y H17C 121.4 . . ?
C16Y C17Y H17C 121.4 . . ?
C17Y C18Y N2Y 126.7(19) . . ?
C17Y C18Y H18C 116.7 . . ?
N2Y C18Y H18C 116.7 . . ?
C25Y C20Y C21Y 120.5(12) . . ?
C25Y C20Y C19Y 120.0(11) . . ?
C21Y C20Y C19Y 119.5(12) . . ?
C22Y C21Y C20Y 120.9(15) . . ?
C22Y C21Y H21C 119.5 . . ?
C20Y C21Y H21C 119.5 . . ?
C21Y C22Y C23Y 118.7(15) . . ?
C21Y C22Y H22C 120.7 . . ?
C23Y C22Y H22C 120.7 . . ?
C24Y C23Y C22Y 121.2(15) . . ?
C24Y C23Y H23C 119.4 . . ?
C22Y C23Y H23C 119.4 . . ?
C23Y C24Y C25Y 119.0(14) . . ?
C23Y C24Y H24C 120.5 . . ?
C25Y C24Y H24C 120.5 . . ?
C20Y C25Y N3Y 119.8(12) . . ?
C20Y C25Y C24Y 119.4(12) . . ?
N3Y C25Y C24Y 120.7(13) . . ?
C25Y N3Y C26Y 123.1(13) . . ?
C25Y N3Y C3Y 120(2) . . ?
C26Y N3Y C3Y 116(2) . . ?
C31Y C26Y N3Y 118.9(12) . . ?
C31Y C26Y C27Y 118.8(12) . . ?
N3Y C26Y C27Y 122.3(13) . . ?
C28Y C27Y C26Y 119.6(15) . . ?
C28Y C27Y H27C 120.2 . . ?
C26Y C27Y H27C 120.2 . . ?
C29Y C28Y C27Y 120.5(15) . . ?
C29Y C28Y H28C 119.8 . . ?
C27Y C28Y H28C 119.8 . . ?
C30Y C29Y C28Y 119.6(15) . . ?
C30Y C29Y H29C 120.2 . . ?
C28Y C29Y H29C 120.2 . . ?
C29Y C30Y C31Y 120.6(15) . . ?
C29Y C30Y H30C 119.7 . . ?
C31Y C30Y H30C 119.7 . . ?
C26Y C31Y C30Y 120.8(12) . . ?
C26Y C31Y C19Y 120.8(11) . . ?
C30Y C31Y C19Y 118.4(12) . . ?
C32Y C19Y C20Y 110.8(9) . . ?
C32Y C19Y C31Y 111.3(9) . . ?
C20Y C19Y C31Y 112.7(10) . . ?
C32Y C19Y C43Y 101.6(11) . . ?
C20Y C19Y C43Y 110.7(9) . . ?
C31Y C19Y C43Y 109.3(9) . . ?
C37Y C32Y C33Y 123.4(13) . . ?
C37Y C32Y C19Y 111.0(12) . . ?
C33Y C32Y C19Y 125.5(12) . . ?
C34Y C33Y C32Y 118.0(16) . . ?
C34Y C33Y H33C 121.0 . . ?
C32Y C33Y H33C 121.0 . . ?
C33Y C34Y C35Y 116.8(16) . . ?
C33Y C34Y H34C 121.6 . . ?
C35Y C34Y H34C 121.6 . . ?
C34Y C35Y C36Y 124.5(16) . . ?
C34Y C35Y H35C 117.8 . . ?
C36Y C35Y H35C 117.8 . . ?
C37Y C36Y C35Y 114.3(17) . . ?
C37Y C36Y H36C 122.8 . . ?
C35Y C36Y H36C 122.8 . . ?
C32Y C37Y C36Y 122.1(16) . . ?
C32Y C37Y C38Y 107.6(11) . . ?
C36Y C37Y C38Y 129.0(14) . . ?
C43Y C38Y C39Y 125.6(16) . . ?
C43Y C38Y C37Y 108.6(11) . . ?
C39Y C38Y C37Y 125.8(14) . . ?
C38Y C39Y C40Y 112.1(16) . . ?
C38Y C39Y H39C 123.9 . . ?
C40Y C39Y H39C 123.9 . . ?
C41Y C40Y C39Y 125.5(17) . . ?
C41Y C40Y H40C 117.3 . . ?
C39Y C40Y H40C 117.3 . . ?
C40Y C41Y C42Y 116.5(18) . . ?
C40Y C41Y H41C 121.7 . . ?
C42Y C41Y H41C 121.7 . . ?
C43Y C42Y C41Y 118.1(17) . . ?
C43Y C42Y H42C 120.9 . . ?
C41Y C42Y H42C 120.9 . . ?
C38Y C43Y C42Y 121.1(13) . . ?
C38Y C43Y C19Y 110.9(13) . . ?
C42Y C43Y C19Y 128.0(13) . . ?
C32 C19 C31 112.9(8) . . ?
C32 C19 C43 99.3(10) . . ?
C31 C19 C43 110.3(8) . . ?
C32 C19 C20 112.0(8) . . ?
C31 C19 C20 110.7(9) . . ?
C43 C19 C20 111.1(8) . . ?
C25 C20 C21 118.3(11) . . ?
C25 C20 C19 120.9(10) . . ?
C21 C20 C19 120.8(11) . . ?
C22 C21 C20 121.4(14) . . ?
C22 C21 H21D 119.3 . . ?
C20 C21 H21D 119.3 . . ?
C21 C22 C23 118.9(14) . . ?
C21 C22 H22D 120.6 . . ?
C23 C22 H22D 120.6 . . ?
C24 C23 C22 121.3(14) . . ?
C24 C23 H23D 119.4 . . ?
C22 C23 H23D 119.4 . . ?
C23 C24 C25 118.1(14) . . ?
C23 C24 H24D 120.9 . . ?
C25 C24 H24D 120.9 . . ?
N3 C25 C20 115.0(10) . . ?
N3 C25 C24 123.0(12) . . ?
C20 C25 C24 121.9(11) . . ?
C25 N3 C26 127.1(11) . . ?
C25 N3 C3 114.9(13) . . ?
C26 N3 C3 113.4(12) . . ?
N3 C26 C31 116.2(10) . . ?
N3 C26 C27 122.1(12) . . ?
C31 C26 C27 121.6(11) . . ?
C28 C27 C26 117.7(14) . . ?
C28 C27 H27D 121.2 . . ?
C26 C27 H27D 121.2 . . ?
C29 C28 C27 121.5(13) . . ?
C29 C28 H28D 119.2 . . ?
C27 C28 H28D 119.2 . . ?
C28 C29 C30 119.8(13) . . ?
C28 C29 H29D 120.1 . . ?
C30 C29 H29D 120.1 . . ?
C29 C30 C31 120.3(13) . . ?
C29 C30 H30D 119.8 . . ?
C31 C30 H30D 119.8 . . ?
C26 C31 C30 119.0(10) . . ?
C26 C31 C19 120.0(10) . . ?
C30 C31 C19 120.6(11) . . ?
C37 C32 C33 118.7(12) . . ?
C37 C32 C19 114.1(12) . . ?
C33 C32 C19 127.2(11) . . ?
C34 C33 C32 120.3(14) . . ?
C34 C33 H33D 119.9 . . ?
C32 C33 H33D 119.9 . . ?
C35 C34 C33 119.7(15) . . ?
C35 C34 H34D 120.2 . . ?
C33 C34 H34D 120.2 . . ?
C34 C35 C36 119.7(16) . . ?
C34 C35 H35D 120.1 . . ?
C36 C35 H35D 120.1 . . ?
C37 C36 C35 117.7(15) . . ?
C37 C36 H36D 121.1 . . ?
C35 C36 H36D 121.1 . . ?
C36 C37 C32 123.4(15) . . ?
C36 C37 C38 130.5(13) . . ?
C32 C37 C38 105.9(11) . . ?
C43 C38 C39 121.1(15) . . ?
C43 C38 C37 108.2(10) . . ?
C39 C38 C37 130.7(13) . . ?
C38 C39 C40 119.2(17) . . ?
C38 C39 H39D 120.4 . . ?
C40 C39 H39D 120.4 . . ?
C41 C40 C39 121.4(15) . . ?
C41 C40 H40D 119.3 . . ?
C39 C40 H40D 119.3 . . ?
C40 C41 C42 116.7(15) . . ?
C40 C41 H41D 121.7 . . ?
C42 C41 H41D 121.7 . . ?
C43 C42 C41 120.6(14) . . ?
C43 C42 H42D 119.7 . . ?
C41 C42 H42D 119.7 . . ?
C38 C43 C42 120.7(11) . . ?
C38 C43 C19 112.4(11) . . ?
C42 C43 C19 126.6(11) . . ?
Cl3A C44A Cl2A 109.0(11) . . ?
Cl3A C44A Cl1A 111.4(11) . . ?
Cl2A C44A Cl1A 107.0(10) . . ?
Cl3A C44A H44A 109.8 . . ?
Cl2A C44A H44A 109.8 . . ?
Cl1A C44A H44A 109.8 . . ?
Cl3Z C44Z Cl1Z 115.0(15) . . ?
Cl3Z C44Z Cl2Z 110.9(14) . . ?
Cl1Z C44Z Cl2Z 111.2(14) . . ?
Cl3Z C44Z H44B 106.4 . . ?
Cl1Z C44Z H44B 106.4 . . ?
Cl2Z C44Z H44B 106.4 . . ?
Cl3 C44 Cl1 109.3(13) . . ?
Cl3 C44 Cl2 110.2(12) . . ?
Cl1 C44 Cl2 111.1(13) . . ?
Cl3 C44 H44C 108.7 . . ?
Cl1 C44 H44C 108.7 . . ?
Cl2 C44 H44C 108.7 . . ?
C1A N1A C13A 120.9(5) . . ?
C1A N1A C15A 119.7(4) . . ?
C13A N1A C15A 118.8(5) . . ?
C26A N3A C25A 121.5(4) . . ?
C26A N3A C3A 119.3(5) . . ?
C25A N3A C3A 118.5(4) . . ?

_refine_diff_density_max         0.898
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.067



