# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_zzy-20220316
_database_code_depnum_ccdc_archive 'CCDC 2201626'
loop_
_audit_author_name
_audit_author_address
'shenghai guo'
;Henan Normal University
China
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H15 N O2'
_chemical_formula_sum            'C25 H15 N O2'
_chemical_formula_weight         361.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4723(3)
_cell_length_b                   13.8610(3)
_cell_length_c                   10.2625(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.425(2)
_cell_angle_gamma                90
_cell_volume                     1739.01(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4668
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.3840
_cell_measurement_theta_min      4.7910
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6920
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.280
_diffrn_reflns_theta_min         3.615
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  31.00   1.00    1.00    --  -35.62  71.00 -97.00   28
  2  ω   -101.00 -45.00   1.00    1.00    --  -35.62 -71.00 131.00   56
  3  ω    -10.00  15.00   1.00    1.00    --   35.62 -71.00 131.00   25
  4  ω     46.00  83.00   1.00    1.00    --   35.62  71.00 -97.00   37
  5  ω     40.00 130.00   1.00    1.00    --  107.12 -71.00 131.00   90
  6  ω     86.00 172.00   1.00    1.00    --  107.12  71.00 -97.00   86
  7  ω    -41.00 -15.00   1.00    1.00    --  -35.62 -71.00 131.00   26
  8  ω    -52.00  21.00   1.00    1.00    --  -35.62  38.00 -90.00   73
  9  ω     61.00 103.00   1.00    1.00    --   35.62-178.00  90.00   42
 10  ω      2.00  73.00   1.00    1.00    --   35.62 -99.00  90.00   71
 11  ω     38.00 101.00   1.00    1.00    --  107.12 -30.00 120.00   63
 12  ω    102.00 150.00   1.00    1.00    --  107.12 111.00 150.00   48
 13  ω     48.00  90.00   1.00    1.00    --  107.12-111.00 -30.00   42
 14  ω    131.00 157.00   1.00    1.00    --  107.12  30.00 -30.00   26
 15  ω     82.00 152.00   1.00    1.00    --  107.12  77.00 -60.00   70
 16  ω     87.00 124.00   1.00    1.00    --  107.12 -61.00-180.00   37
 17  ω    106.00 177.00   1.00    1.00    --  107.12 111.00-180.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0513270000
_diffrn_orient_matrix_UB_12      0.0847071000
_diffrn_orient_matrix_UB_13      -0.0632359000
_diffrn_orient_matrix_UB_21      -0.1133279000
_diffrn_orient_matrix_UB_22      0.0265588000
_diffrn_orient_matrix_UB_23      -0.0826226000
_diffrn_orient_matrix_UB_31      -0.0201297000
_diffrn_orient_matrix_UB_32      0.0669723000
_diffrn_orient_matrix_UB_33      0.1123315000
_diffrn_oxdiff_digest_frames     
;
01e3c16bb52dfb1e2fdc5ab562ef28b97800028f852
;
_diffrn_oxdiff_digest_hkl        
;
01e9b9d54087f7b26889e10e9c9443539682a3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2940
_reflns_number_total             3307
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1015P)²+0.7945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H8(0.023) H14(0.023) H11(0.025) H3(0.029) H13(0.028) H12(0.029)
 H24(0.034) H6(0.032) H18(0.037) H4(0.034) H5(0.037) H19(0.041) H21(0.055)
 H23(0.052) H22(0.063)
 Fixed X: H8(0.540139) H14(0.568815) H11(0.39992) H3(0.937352) H13(0.394165)
 H12(0.311015) H24(0.772378) H6(0.627381) H18(0.752915) H4(0.927503)
 H5(0.771126) H19(0.853661) H21(0.94562) H23(0.891185) H22(0.975776)
 Fixed Y: H8(0.340874) H14(0.666636) H11(0.406715) H3(0.439447) H13(0.617046)
 H12(0.48926) H24(0.423323) H6(0.246691) H18(0.823476) H4(0.317023)
 H5(0.222564) H19(0.794972) H21(0.680875) H23(0.398723) H22(0.526825)
 Fixed Z: H8(0.527216) H14(0.929273) H11(0.676815) H3(0.464749) H13(0.945736)
 H12(0.821241) H24(0.895789) H6(0.365044) H18(0.752473) H4(0.311505)
 H5(0.25937) H19(0.95295) H21(1.130269) H23(1.094667) H22(1.2141)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.87137(10) 0.55705(9) 0.62834(12) 0.0208(3) Uani 1 1 d . . . . .
O2 O 0.65648(11) 0.69495(11) 0.58460(14) 0.0333(4) Uani 1 1 d . . . . .
N1 N 0.70713(11) 0.50717(10) 0.66479(14) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.79465(13) 0.49919(12) 0.60294(16) 0.0160(4) Uani 1 1 d . . . . .
C9 C 0.61239(13) 0.45062(12) 0.63536(16) 0.0157(4) Uani 1 1 d . . . . .
C10 C 0.53833(13) 0.48845(12) 0.71660(16) 0.0160(4) Uani 1 1 d . . . . .
C25 C 0.78703(13) 0.56791(13) 0.89014(17) 0.0174(4) Uani 1 1 d . . . . .
C17 C 0.70459(14) 0.68319(13) 0.69854(18) 0.0193(4) Uani 1 1 d . . . . .
C16 C 0.70230(13) 0.58271(12) 0.76418(16) 0.0140(4) Uani 1 1 d . . . . .
C15 C 0.58786(13) 0.56599(12) 0.79217(16) 0.0145(4) Uani 1 1 d . . . . .
C8 C 0.60327(15) 0.37821(12) 0.54602(17) 0.0190(4) Uani 1 1 d . . . . .
H8 H 0.540139 0.340874 0.527216 0.023 Uiso 1 1 calc R . . . .
C7 C 0.69260(15) 0.35986(12) 0.48064(16) 0.0186(4) Uani 1 1 d . . . . .
C14 C 0.53531(14) 0.61516(13) 0.87896(17) 0.0191(4) Uani 1 1 d . . . . .
H14 H 0.568815 0.666636 0.929273 0.023 Uiso 1 1 calc R . . . .
C2 C 0.78735(15) 0.41855(12) 0.50864(16) 0.0179(4) Uani 1 1 d . . . . .
C11 C 0.43349(14) 0.45838(13) 0.72665(18) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.399920 0.406715 0.676815 0.025 Uiso 1 1 calc R . . . .
C3 C 0.87490(16) 0.40130(14) 0.44492(18) 0.0243(4) Uani 1 1 d . . . . .
H3 H 0.937352 0.439447 0.464749 0.029 Uiso 1 1 calc R . . . .
C13 C 0.43122(15) 0.58512(14) 0.88830(19) 0.0232(4) Uani 1 1 d . . . . .
H13 H 0.394165 0.617046 0.945736 0.028 Uiso 1 1 calc R . . . .
C12 C 0.38103(15) 0.50789(14) 0.81315(19) 0.0240(4) Uani 1 1 d . . . . .
H12 H 0.311015 0.489260 0.821241 0.029 Uiso 1 1 calc R . . . .
C24 C 0.80719(17) 0.47589(16) 0.94227(19) 0.0281(5) Uani 1 1 d . . . . .
H24 H 0.772378 0.423323 0.895789 0.034 Uiso 1 1 calc R . . . .
C20 C 0.83913(14) 0.64696(16) 0.95986(19) 0.0263(5) Uani 1 1 d . . . . .
C6 C 0.68891(18) 0.28592(13) 0.38555(18) 0.0263(4) Uani 1 1 d . . . . .
H6 H 0.627381 0.246691 0.365044 0.032 Uiso 1 1 calc R . . . .
C18 C 0.76024(17) 0.76025(14) 0.7833(2) 0.0310(5) Uani 1 1 d . . . . .
H18 H 0.752915 0.823476 0.752473 0.037 Uiso 1 1 calc R . . . .
C4 C 0.86899(18) 0.32834(14) 0.35328(19) 0.0283(5) Uani 1 1 d . . . . .
H4 H 0.927503 0.317023 0.311505 0.034 Uiso 1 1 calc R . . . .
C5 C 0.77524(19) 0.27111(14) 0.32273(19) 0.0305(5) Uani 1 1 d . . . . .
H5 H 0.771126 0.222564 0.259370 0.037 Uiso 1 1 calc R . . . .
C19 C 0.82109(18) 0.74291(16) 0.9031(2) 0.0346(5) Uani 1 1 d . . . . .
H19 H 0.853661 0.794972 0.952950 0.041 Uiso 1 1 calc R . . . .
C21 C 0.91028(17) 0.6292(2) 1.0822(2) 0.0460(7) Uani 1 1 d . U . . .
H21 H 0.945620 0.680875 1.130269 0.055 Uiso 1 1 calc R . . . .
C23 C 0.87806(19) 0.4611(2) 1.0620(2) 0.0436(7) Uani 1 1 d . . . . .
H23 H 0.891185 0.398723 1.094667 0.052 Uiso 1 1 calc R . . . .
C22 C 0.92897(18) 0.5370(3) 1.1327(2) 0.0522(8) Uani 1 1 d . U . . .
H22 H 0.975776 0.526825 1.214100 0.063 Uiso 1 1 calc R . . . .


_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
O1 C1 1.236(2) . ?
O2 C17 1.215(2) . ?
N1 C1 1.372(2) . ?
N1 C9 1.400(2) . ?
N1 C16 1.471(2) . ?
C1 C2 1.469(2) . ?
C9 C10 1.459(2) . ?
C9 C8 1.349(2) . ?
C10 C15 1.396(2) . ?
C10 C11 1.396(2) . ?
C25 C16 1.513(2) . ?
C25 C24 1.387(3) . ?
C25 C20 1.397(3) . ?
C17 C16 1.550(2) . ?
C17 C18 1.463(3) . ?
C16 C15 1.528(2) . ?
C15 C14 1.385(2) . ?
C8 C7 1.433(3) . ?
C7 C2 1.416(3) . ?
C7 C6 1.410(2) . ?
C14 C13 1.385(3) . ?
C2 C3 1.400(3) . ?
C11 C12 1.385(3) . ?
C3 C4 1.373(3) . ?
C13 C12 1.393(3) . ?
C24 C23 1.379(3) . ?
C20 C19 1.451(3) . ?
C20 C21 1.408(3) . ?
C6 C5 1.376(3) . ?
C18 C19 1.333(3) . ?
C4 C5 1.396(3) . ?
C21 C22 1.382(4) . ?
C23 C22 1.361(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 124.75(14) . . ?
C1 N1 C16 121.59(13) . . ?
C9 N1 C16 113.53(14) . . ?
O1 C1 N1 120.26(15) . . ?
O1 C1 C2 125.23(16) . . ?
N1 C1 C2 114.52(15) . . ?
N1 C9 C10 106.16(14) . . ?
C8 C9 N1 121.14(16) . . ?
C8 C9 C10 132.70(16) . . ?
C15 C10 C9 109.49(15) . . ?
C11 C10 C9 130.05(16) . . ?
C11 C10 C15 120.46(16) . . ?
C24 C25 C16 119.80(16) . . ?
C24 C25 C20 119.58(18) . . ?
C20 C25 C16 120.44(16) . . ?
O2 C17 C16 119.39(17) . . ?
O2 C17 C18 124.05(18) . . ?
C18 C17 C16 116.44(16) . . ?
N1 C16 C25 112.23(13) . . ?
N1 C16 C17 109.36(13) . . ?
N1 C16 C15 100.98(13) . . ?
C25 C16 C17 115.04(14) . . ?
C25 C16 C15 109.83(13) . . ?
C15 C16 C17 108.43(13) . . ?
C10 C15 C16 109.84(14) . . ?
C14 C15 C10 121.49(16) . . ?
C14 C15 C16 128.66(15) . . ?
C9 C8 C7 118.80(16) . . ?
C2 C7 C8 119.87(16) . . ?
C6 C7 C8 122.11(17) . . ?
C6 C7 C2 118.01(18) . . ?
C13 C14 C15 117.78(17) . . ?
C7 C2 C1 120.72(16) . . ?
C3 C2 C1 119.02(16) . . ?
C3 C2 C7 120.25(16) . . ?
C12 C11 C10 117.91(17) . . ?
C4 C3 C2 120.31(19) . . ?
C14 C13 C12 121.16(17) . . ?
C11 C12 C13 121.20(17) . . ?
C23 C24 C25 121.0(2) . . ?
C25 C20 C19 119.60(17) . . ?
C25 C20 C21 117.8(2) . . ?
C21 C20 C19 122.6(2) . . ?
C5 C6 C7 120.78(19) . . ?
C19 C18 C17 122.23(18) . . ?
C3 C4 C5 120.08(19) . . ?
C6 C5 C4 120.56(18) . . ?
C18 C19 C20 123.37(18) . . ?
C22 C21 C20 121.7(2) . . ?
C22 C23 C24 120.6(2) . . ?
C23 C22 C21 119.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.983
_oxdiff_exptl_absorpt_empirical_full_min 0.535
####################################################################### 
# 
# 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_zzy20220722
_database_code_depnum_ccdc_archive 'CCDC 2201628'
loop_
_audit_author_name
_audit_author_address
'shenghai guo'
;Henan Normal University
China
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H15 N O2 S'
_chemical_formula_sum            'C23 H15 N O2 S'
_chemical_formula_weight         369.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1  H1  O1  N1  S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8200(4)
_cell_length_b                   10.4849(5)
_cell_length_c                   10.5524(4)
_cell_angle_alpha                96.384(4)
_cell_angle_beta                 111.049(4)
_cell_angle_gamma                90.540(4)
_cell_volume                     903.81(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4280
_cell_measurement_theta_min      4.2510
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6160
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.499
_diffrn_reflns_theta_min         4.249
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  31.00   1.00    1.00    --  -35.62  84.00  48.00   54
  2  ω     10.00  61.00   1.00    1.00    --   35.62 -84.00 -71.00   51
  3  ω     98.00 170.00   1.00    1.19    --  107.12  84.00  48.00   72
  4  ω     61.00 136.00   1.00    1.19    --  107.12 -84.00 -71.00   75
  5  ω    -79.00 -38.00   1.00    1.00    --  -35.62-178.00 -30.00   41
  6  ω    -69.00 -25.00   1.00    1.00    --  -35.62 -57.00 -60.00   44
  7  ω   -103.00 -72.00   1.00    1.00    --  -35.62 -57.00 -60.00   31
  8  ω     19.00 103.00   1.00    1.00    --   35.62  57.00 150.00   84
  9  ω     24.00  75.00   1.00    1.00    --   35.62 -99.00-180.00   51
 10  ω      4.00  74.00   1.00    1.00    --   35.62 -99.00  30.00   70
 11  ω     70.00  96.00   1.00    1.00    --   35.62 178.00 -30.00   26
 12  ω     10.00 107.00   1.00    1.00    --   35.62  19.00 -90.00   97
 13  ω     44.00 108.00   1.00    1.19    --  107.12 -95.00-150.00   64
 14  ω     88.00 173.00   1.00    1.19    --  107.12  77.00   0.00   85
 15  ω     61.00 114.00   1.00    1.19    --  107.12 -45.00  60.00   53
 16  ω     61.00 113.00   1.00    1.19    --  107.12 -45.00-150.00   52
 17  ω     92.00 118.00   1.00    1.19    --  107.12  30.00-150.00   26
 18  ω    133.00 167.00   1.00    1.19    --  107.12  30.00-150.00   34
 19  ω     44.00 111.00   1.00    1.19    --  107.12 -45.00   0.00   67
 20  ω     37.00  71.00   1.00    1.19    --  107.12-111.00 -90.00   34
 21  ω    128.00 154.00   1.00    1.19    --  107.12  45.00 -90.00   26
 22  ω     40.00  95.00   1.00    1.19    --  107.12 -45.00 -60.00   55
 23  ω     88.00 113.00   1.00    1.19    --  107.12-111.00 -90.00   25
 24  ω     86.00 112.00   1.00    1.19    --  107.12-111.00 120.00   26
 25  ω     52.00 107.00   1.00    1.19    --  107.12 -95.00  90.00   55
 26  ω     94.00 176.00   1.00    1.19    --  107.12  45.00 120.00   82
 27  ω    102.00 177.00   1.00    1.19    --  107.12 111.00 -60.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0358613000
_diffrn_orient_matrix_UB_12      0.1280121000
_diffrn_orient_matrix_UB_13      -0.0452994000
_diffrn_orient_matrix_UB_21      0.1828687000
_diffrn_orient_matrix_UB_22      -0.0246973000
_diffrn_orient_matrix_UB_23      0.0519477000
_diffrn_orient_matrix_UB_31      -0.0199837000
_diffrn_orient_matrix_UB_32      -0.0701710000
_diffrn_orient_matrix_UB_33      -0.1417525000
_diffrn_oxdiff_digest_frames     
;
015d113a661c933bfc410fa40f87936ea0000283983
;
_diffrn_oxdiff_digest_hkl        
;
01c1c21a4076b6b82d0355db253d467148e718
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2947
_reflns_number_total             3422
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.1822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), C12(H12), C16(H16), C3(H3), C4(H4), C9(H9), C21(H21), C11(H11),
 C18(H18), C20(H20), C6(H6), C19(H19), C8(H8), C7(H7)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.26019(7) 0.40775(5) 0.97608(5) 0.04805(17) Uani 1 1 d . . . . .
O1 O 0.16220(17) 0.02027(13) 0.68790(16) 0.0493(4) Uani 1 1 d . . . . .
H1 H 0.117839 -0.050172 0.650694 0.074 Uiso 1 1 calc GR . . . .
O2 O -0.0271(2) 0.21740(14) 0.38496(15) 0.0582(4) Uani 1 1 d . . . . .
N1 N 0.1372(2) 0.27454(14) 0.60542(16) 0.0404(4) Uani 1 1 d . . . . .
H1A H 0.101299 0.207111 0.627450 0.048 Uiso 1 1 calc R . . . .
C13 C 0.3718(2) 0.20445(17) 0.89036(18) 0.0352(4) Uani 1 1 d . . . . .
C1 C 0.4296(2) 0.10932(16) 0.80472(18) 0.0342(4) Uani 1 1 d . . . . .
C10 C 0.5988(2) 0.10953(17) 0.82478(18) 0.0365(4) Uani 1 1 d . . . . .
C15 C 0.2524(2) 0.35481(16) 0.70976(18) 0.0360(4) Uani 1 1 d . . . . .
C23 C 0.0762(2) 0.29357(18) 0.47089(19) 0.0407(4) Uani 1 1 d . . . . .
C22 C 0.1416(2) 0.40825(17) 0.43817(18) 0.0373(4) Uani 1 1 d . . . . .
C2 C 0.3241(2) 0.01919(17) 0.70711(19) 0.0378(4) Uani 1 1 d . . . . .
C14 C 0.2988(2) 0.31395(17) 0.84716(18) 0.0371(4) Uani 1 1 d . . . . .
C12 C 0.3958(2) 0.19726(19) 1.03007(19) 0.0421(4) Uani 1 1 d . . . . .
H12 H 0.444211 0.129263 1.076636 0.051 Uiso 1 1 calc R . . . .
C5 C 0.6546(2) 0.01849(19) 0.7441(2) 0.0413(4) Uani 1 1 d . . . . .
C17 C 0.2614(2) 0.48939(17) 0.54214(19) 0.0399(4) Uani 1 1 d . . . . .
C16 C 0.3127(2) 0.46073(18) 0.68022(19) 0.0427(4) Uani 1 1 d . . . . .
H16 H 0.388360 0.515808 0.749882 0.051 Uiso 1 1 calc R . . . .
C3 C 0.3796(3) -0.07057(18) 0.6262(2) 0.0445(5) Uani 1 1 d . . . . .
H3 H 0.306099 -0.130083 0.560383 0.053 Uiso 1 1 calc R . . . .
C4 C 0.5398(3) -0.07066(19) 0.6438(2) 0.0463(5) Uani 1 1 d . . . . .
H4 H 0.574835 -0.130075 0.589396 0.056 Uiso 1 1 calc R . . . .
C9 C 0.7153(3) 0.1973(2) 0.9263(2) 0.0463(5) Uani 1 1 d . . . . .
H9 H 0.681584 0.258221 0.980199 0.056 Uiso 1 1 calc R . . . .
C21 C 0.0876(3) 0.4362(2) 0.3027(2) 0.0483(5) Uani 1 1 d . . . . .
H21 H 0.007133 0.383298 0.234584 0.058 Uiso 1 1 calc R . . . .
C11 C 0.3411(3) 0.2994(2) 1.0885(2) 0.0484(5) Uani 1 1 d . . . . .
H11 H 0.346967 0.309320 1.178846 0.058 Uiso 1 1 calc R . . . .
C18 C 0.3262(3) 0.5952(2) 0.5042(2) 0.0536(5) Uani 1 1 d . . . . .
H18 H 0.406731 0.649164 0.570948 0.064 Uiso 1 1 calc R . . . .
C20 C 0.1531(3) 0.5415(2) 0.2702(2) 0.0533(5) Uani 1 1 d . . . . .
H20 H 0.116680 0.559904 0.180179 0.064 Uiso 1 1 calc R . . . .
C6 C 0.8228(3) 0.0185(2) 0.7662(2) 0.0570(6) Uani 1 1 d . . . . .
H6 H 0.859702 -0.040270 0.712607 0.068 Uiso 1 1 calc R . . . .
C19 C 0.2739(3) 0.6206(2) 0.3716(2) 0.0569(6) Uani 1 1 d . . . . .
H19 H 0.319084 0.691151 0.348966 0.068 Uiso 1 1 calc R . . . .
C8 C 0.8765(3) 0.1925(3) 0.9449(2) 0.0608(6) Uani 1 1 d . . . . .
H8 H 0.951467 0.249825 1.012405 0.073 Uiso 1 1 calc R . . . .
C7 C 0.9307(3) 0.1031(3) 0.8646(3) 0.0653(7) Uani 1 1 d . . . . .
H7 H 1.040915 0.101617 0.878516 0.078 Uiso 1 1 calc R . . . .


_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
S1 C14 1.7248(18) . ?
S1 C11 1.707(2) . ?
O1 C2 1.369(2) . ?
O2 C23 1.234(2) . ?
N1 C15 1.388(2) . ?
N1 C23 1.364(2) . ?
C13 C1 1.487(2) . ?
C13 C14 1.364(3) . ?
C13 C12 1.423(3) . ?
C1 C10 1.430(3) . ?
C1 C2 1.378(2) . ?
C10 C5 1.417(3) . ?
C10 C9 1.422(3) . ?
C15 C14 1.473(3) . ?
C15 C16 1.341(3) . ?
C23 C22 1.456(3) . ?
C22 C17 1.409(2) . ?
C22 C21 1.401(3) . ?
C2 C3 1.409(3) . ?
C12 C11 1.355(3) . ?
C5 C4 1.418(3) . ?
C5 C6 1.416(3) . ?
C17 C16 1.430(3) . ?
C17 C18 1.403(3) . ?
C3 C4 1.358(3) . ?
C9 C8 1.365(3) . ?
C21 C20 1.373(3) . ?
C18 C19 1.366(3) . ?
C20 C19 1.391(3) . ?
C6 C7 1.357(3) . ?
C8 C7 1.396(3) . ?

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
C11 S1 C14 91.60(10) . . ?
C23 N1 C15 125.52(16) . . ?
C14 C13 C1 123.98(16) . . ?
C14 C13 C12 111.60(17) . . ?
C12 C13 C1 124.28(17) . . ?
C10 C1 C13 119.62(15) . . ?
C2 C1 C13 121.53(17) . . ?
C2 C1 C10 118.83(17) . . ?
C5 C10 C1 119.79(16) . . ?
C5 C10 C9 118.28(18) . . ?
C9 C10 C1 121.91(18) . . ?
N1 C15 C14 115.44(15) . . ?
C16 C15 N1 119.39(17) . . ?
C16 C15 C14 125.17(16) . . ?
O2 C23 N1 121.13(18) . . ?
O2 C23 C22 123.55(18) . . ?
N1 C23 C22 115.32(15) . . ?
C17 C22 C23 120.02(17) . . ?
C21 C22 C23 119.82(17) . . ?
C21 C22 C17 120.15(18) . . ?
O1 C2 C1 118.45(17) . . ?
O1 C2 C3 120.27(16) . . ?
C1 C2 C3 121.27(18) . . ?
C13 C14 S1 111.78(14) . . ?
C13 C14 C15 127.68(17) . . ?
C15 C14 S1 120.54(14) . . ?
C11 C12 C13 113.25(18) . . ?
C10 C5 C4 118.78(18) . . ?
C6 C5 C10 119.25(18) . . ?
C6 C5 C4 122.0(2) . . ?
C22 C17 C16 119.37(17) . . ?
C18 C17 C22 117.81(18) . . ?
C18 C17 C16 122.82(18) . . ?
C15 C16 C17 120.32(16) . . ?
C4 C3 C2 120.36(17) . . ?
C3 C4 C5 120.95(19) . . ?
C8 C9 C10 120.3(2) . . ?
C20 C21 C22 120.17(19) . . ?
C12 C11 S1 111.77(15) . . ?
C19 C18 C17 121.5(2) . . ?
C21 C20 C19 120.1(2) . . ?
C7 C6 C5 120.9(2) . . ?
C18 C19 C20 120.3(2) . . ?
C9 C8 C7 121.2(2) . . ?
C6 C7 C8 120.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.878
_oxdiff_exptl_absorpt_empirical_full_min 0.514
####################################################################### 
# 
# 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_zzy-1-20220702
_database_code_depnum_ccdc_archive 'CCDC 2201627'
loop_
_audit_author_name
_audit_author_address
'shenghai guo'
;Henan Normal University
China
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 N O2 S'
_chemical_formula_sum            'C24 H15 N O2 S'
_chemical_formula_weight         381.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.1960(4)
_cell_length_b                   9.4755(5)
_cell_length_c                   13.0705(7)
_cell_angle_alpha                77.839(4)
_cell_angle_beta                 78.582(4)
_cell_angle_gamma                76.499(4)
_cell_volume                     952.98(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4363
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1500
_cell_measurement_theta_min      4.8610
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7306
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.529
_diffrn_reflns_theta_min         4.873
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -15.00   1.00    1.00    --  -35.62 -66.00 -77.00   87
  2  ω    -56.00  31.00   1.00    1.00    --  -35.62  66.00  57.00   87
  3  ω     15.00 102.00   1.00    1.00    --   35.62  66.00  57.00   87
  4  ω     87.00 174.00   1.00    1.83    --  107.12  66.00  57.00   87
  5  ω     41.00 128.00   1.00    1.83    --  107.12 -66.00 -77.00   87
  6  ω    -62.00  32.00   1.00    1.00    --  -35.62  77.00-180.00   94
  7  ω   -108.00 -35.00   1.00    1.00    --  -35.62-178.00  60.00   73
  8  ω      5.00  72.00   1.00    1.00    --   35.62 -99.00 120.00   67
  9  ω     23.00  53.00   1.00    1.00    --   35.62 -66.00 -77.00   30
 10  ω     22.00 107.00   1.00    1.00    --   35.62  19.00-180.00   85
 11  ω      0.00  64.00   1.00    1.00    --   35.62 -19.00 120.00   64
 12  ω    -31.00   2.00   1.00    1.00    --   35.62 -66.00 -77.00   33
 13  ω      5.00  73.00   1.00    1.00    --   35.62 -99.00 -90.00   68
 14  ω     70.00 113.00   1.00    1.83    --  107.12-111.00 120.00   43
 15  ω     84.00 173.00   1.00    1.83    --  107.12  77.00  90.00   89
 16  ω     77.00 111.00   1.00    1.83    --  107.12-111.00 -90.00   34
 17  ω     49.00 124.00   1.00    1.83    --  107.12 -61.00  90.00   75
 18  ω    134.00 172.00   1.00    1.83    --  107.12  61.00-180.00   38
 19  ω     40.00 103.00   1.00    1.83    --  107.12 -77.00 -30.00   63
 20  ω     94.00 130.00   1.00    1.83    --  107.12  61.00-180.00   36
 21  ω     40.00  72.00   1.00    1.83    --  107.12-111.00 -90.00   32
 22  ω    137.00 171.00   1.00    1.83    --  107.12  61.00 150.00   34
 23  ω     99.00 125.00   1.00    1.83    --  107.12  61.00 150.00   26
 24  ω     93.00 133.00   1.00    1.83    --  107.12  30.00-120.00   40
 25  ω     77.00 103.00   1.00    1.83    --  107.12 -95.00-180.00   26
 26  ω     80.00 109.00   1.00    1.83    --  107.12 -95.00 -30.00   29
 27  ω    145.00 176.00   1.00    1.83    --  107.12 111.00  30.00   31
 28  ω     40.00 118.00   1.00    1.83    --  107.12 -61.00   0.00   78
 29  ω    114.00 140.00   1.00    1.83    --  107.12 111.00  30.00   26
 30  ω     87.00 158.00   1.00    1.83    --  107.12  30.00 150.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0899111000
_diffrn_orient_matrix_UB_12      -0.1007330000
_diffrn_orient_matrix_UB_13      0.0910662000
_diffrn_orient_matrix_UB_21      -0.1727590000
_diffrn_orient_matrix_UB_22      0.1012100000
_diffrn_orient_matrix_UB_23      -0.0168204000
_diffrn_orient_matrix_UB_31      -0.0193877000
_diffrn_orient_matrix_UB_32      -0.0917836000
_diffrn_orient_matrix_UB_33      -0.0795402000
_diffrn_oxdiff_digest_frames     
;
010eff1f9991c47fc18393e93a43569416000322bc8
;
_diffrn_oxdiff_digest_hkl        
;
01a0e2d54ca3a42462e2abf3021eea964a7aef
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3135
_reflns_number_total             3622
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0875P)²+0.2247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C6(H6), C14(H14), C20(H20), C22(H22), C5(H5), C4(H4),
 C15(H15), C23(H23), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.09723(8) 0.66296(5) 0.35253(5) 0.0424(2) Uani 1 1 d . . . . .
O2 O 0.08581(19) 0.20119(15) 0.38115(11) 0.0337(4) Uani 1 1 d . . . . .
O1 O 0.5135(2) 0.34234(18) 0.59695(13) 0.0490(5) Uani 1 1 d . . . . .
N1 N 0.3494(2) 0.39991(18) 0.46814(13) 0.0322(4) Uani 1 1 d . . . . .
H1 H 0.375852 0.485374 0.450468 0.039 Uiso 1 1 calc R . . . .
C7 C 0.2649(2) 0.1240(2) 0.51813(15) 0.0271(4) Uani 1 1 d . . . . .
C9 C 0.2411(2) 0.3678(2) 0.41091(15) 0.0271(4) Uani 1 1 d . . . . .
C8 C 0.2027(2) 0.2318(2) 0.43292(15) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.3690(3) 0.1609(2) 0.57717(15) 0.0297(4) Uani 1 1 d . . . . .
C10 C 0.1642(3) 0.4827(2) 0.33236(16) 0.0286(4) Uani 1 1 d . . . . .
C13 C 0.1463(3) 0.1940(2) 0.27397(16) 0.0304(4) Uani 1 1 d . . . . .
C12 C 0.1671(3) 0.3209(2) 0.20298(16) 0.0292(4) Uani 1 1 d . . . . .
C11 C 0.1225(3) 0.4643(2) 0.23988(16) 0.0292(4) Uani 1 1 d . . . . .
C21 C 0.2339(3) 0.3074(2) 0.09437(16) 0.0320(4) Uani 1 1 d . . . . .
C1 C 0.4166(3) 0.3060(2) 0.55013(16) 0.0327(5) Uani 1 1 d . . . . .
C3 C 0.4292(3) 0.0603(2) 0.66248(17) 0.0369(5) Uani 1 1 d . . . . .
H3 H 0.499544 0.085202 0.700707 0.044 Uiso 1 1 calc R . . . .
C6 C 0.2217(3) -0.0163(2) 0.54717(17) 0.0355(5) Uani 1 1 d . . . . .
H6 H 0.153367 -0.043284 0.508652 0.043 Uiso 1 1 calc R . . . .
C16 C 0.2644(3) 0.1671(2) 0.06315(18) 0.0381(5) Uani 1 1 d . . . . .
C14 C 0.1752(3) 0.0563(2) 0.24371(19) 0.0399(5) Uani 1 1 d . . . . .
H14 H 0.157243 -0.026128 0.294117 0.048 Uiso 1 1 calc R . . . .
C20 C 0.2779(3) 0.4271(2) 0.01637(18) 0.0385(5) Uani 1 1 d . . . . .
H20 H 0.261628 0.518963 0.035719 0.046 Uiso 1 1 calc R . . . .
C22 C 0.0332(3) 0.5984(2) 0.18663(19) 0.0391(5) Uani 1 1 d . . . . .
H22 H -0.005727 0.606561 0.123028 0.047 Uiso 1 1 calc R . . . .
C5 C 0.2803(3) -0.1129(2) 0.63214(19) 0.0418(5) Uani 1 1 d . . . . .
H5 H 0.249979 -0.204597 0.651332 0.050 Uiso 1 1 calc R . . . .
C4 C 0.3847(3) -0.0757(2) 0.69019(18) 0.0428(5) Uani 1 1 d . . . . .
H4 H 0.424093 -0.142509 0.747403 0.051 Uiso 1 1 calc R . . . .
C15 C 0.2299(3) 0.0434(2) 0.1399(2) 0.0450(6) Uani 1 1 d . . . . .
H15 H 0.244647 -0.047536 0.119337 0.054 Uiso 1 1 calc R . . . .
C19 C 0.3434(3) 0.4119(3) -0.08630(19) 0.0452(6) Uani 1 1 d . . . . .
C23 C 0.0110(3) 0.7126(2) 0.2386(2) 0.0468(6) Uani 1 1 d . . . . .
H23 H -0.045111 0.807631 0.214693 0.056 Uiso 1 1 calc R . . . .
C17 C 0.3316(4) 0.1552(3) -0.0439(2) 0.0513(6) Uani 1 1 d . . . . .
H17 H 0.349690 0.064410 -0.065207 0.062 Uiso 1 1 calc R . . . .
C18 C 0.3701(4) 0.2731(3) -0.1159(2) 0.0533(7) Uani 1 1 d . . . . .
H18 H 0.414494 0.261984 -0.185638 0.064 Uiso 1 1 calc R . . . .
C24 C 0.3837(5) 0.5423(4) -0.1678(2) 0.0692(9) Uani 1 1 d . . . . .
H24A H 0.298952 0.573727 -0.213517 0.104 Uiso 1 1 calc GR . . . .
H24B H 0.493208 0.514942 -0.209041 0.104 Uiso 1 1 calc GR . . . .
H24C H 0.384780 0.621525 -0.132780 0.104 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C10 1.7268(19) . ?
S1 C23 1.705(3) . ?
O2 C8 1.389(2) . ?
O2 C13 1.401(2) . ?
O1 C1 1.238(2) . ?
N1 C9 1.388(2) . ?
N1 C1 1.359(3) . ?
C7 C8 1.431(3) . ?
C7 C2 1.399(3) . ?
C7 C6 1.411(2) . ?
C9 C8 1.356(2) . ?
C9 C10 1.450(3) . ?
C2 C1 1.470(2) . ?
C2 C3 1.395(3) . ?
C10 C11 1.374(3) . ?
C13 C12 1.377(3) . ?
C13 C14 1.397(3) . ?
C12 C11 1.479(3) . ?
C12 C21 1.438(3) . ?
C11 C22 1.424(3) . ?
C21 C16 1.425(3) . ?
C21 C20 1.419(3) . ?
C3 C4 1.377(3) . ?
C6 C5 1.371(3) . ?
C16 C15 1.417(3) . ?
C16 C17 1.416(3) . ?
C14 C15 1.364(3) . ?
C20 C19 1.367(3) . ?
C22 C23 1.354(3) . ?
C5 C4 1.393(3) . ?
C19 C18 1.405(4) . ?
C19 C24 1.506(3) . ?
C17 C18 1.356(4) . ?

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
C23 S1 C10 91.39(10) . . ?
C8 O2 C13 113.26(14) . . ?
C1 N1 C9 124.69(16) . . ?
C2 C7 C8 118.54(16) . . ?
C2 C7 C6 118.62(18) . . ?
C6 C7 C8 122.81(18) . . ?
N1 C9 C10 119.23(16) . . ?
C8 C9 N1 119.48(18) . . ?
C8 C9 C10 121.22(17) . . ?
O2 C8 C7 118.66(16) . . ?
C9 C8 O2 120.05(18) . . ?
C9 C8 C7 120.84(18) . . ?
C7 C2 C1 120.52(18) . . ?
C3 C2 C7 120.48(18) . . ?
C3 C2 C1 119.01(19) . . ?
C9 C10 S1 121.67(15) . . ?
C11 C10 S1 111.61(15) . . ?
C11 C10 C9 126.51(17) . . ?
C12 C13 O2 119.81(18) . . ?
C12 C13 C14 123.0(2) . . ?
C14 C13 O2 117.11(17) . . ?
C13 C12 C11 119.88(18) . . ?
C13 C12 C21 117.79(18) . . ?
C21 C12 C11 122.33(17) . . ?
C10 C11 C12 122.69(18) . . ?
C10 C11 C22 111.66(18) . . ?
C22 C11 C12 125.65(19) . . ?
C16 C21 C12 119.28(19) . . ?
C20 C21 C12 123.01(19) . . ?
C20 C21 C16 117.7(2) . . ?
O1 C1 N1 120.93(17) . . ?
O1 C1 C2 123.23(19) . . ?
N1 C1 C2 115.83(17) . . ?
C4 C3 C2 120.1(2) . . ?
C5 C6 C7 120.0(2) . . ?
C15 C16 C21 119.4(2) . . ?
C17 C16 C21 118.7(2) . . ?
C17 C16 C15 121.9(2) . . ?
C15 C14 C13 119.7(2) . . ?
C19 C20 C21 122.2(2) . . ?
C23 C22 C11 112.8(2) . . ?
C6 C5 C4 121.05(19) . . ?
C3 C4 C5 119.7(2) . . ?
C14 C15 C16 120.6(2) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 C24 120.8(2) . . ?
C18 C19 C24 120.0(2) . . ?
C22 C23 S1 112.57(17) . . ?
C18 C17 C16 121.5(2) . . ?
C17 C18 C19 120.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.988
_oxdiff_exptl_absorpt_empirical_full_min 0.359
####################################################################### 
# 
# 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_zzy-20211208
_database_code_depnum_ccdc_archive 'CCDC 2201629'
loop_
_audit_author_name
_audit_author_address
'shenghai guo'
;Henan Normal University
China
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H19 N O2)'
_chemical_formula_sum            'C62 H38 N2 O4'
_chemical_formula_weight         874.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3989(2)
_cell_length_b                   28.6103(4)
_cell_length_c                   15.0726(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.494(2)
_cell_angle_gamma                90
_cell_volume                     4378.14(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3710
_cell_measurement_theta_min      4.3110
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of slow evaporation of chloroform at RT.'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18749
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.310
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  13.00   1.00    3.48    --  -35.62 107.00-112.00   92
  2  ω     22.00  77.00   1.00    3.48    --   35.62-107.00 150.00   55
  3  ω    110.00 176.00   1.00   13.92    --  107.12 107.00-112.00   66
  4  ω     59.00  86.00   1.00   13.92    --  107.12-107.00 150.00   27
  5  ω    -62.00  -3.00   1.00    3.48    --  -35.62  77.00  60.00   59
  6  ω    -59.00 -34.00   1.00    3.48    --  -35.62 178.00 150.00   25
  7  ω   -102.00 -21.00   1.00    3.48    --  -35.62 -57.00 -60.00   81
  8  ω    -87.00 -35.00   1.00    3.48    --  -35.62-178.00   0.00   52
  9  ω     27.00  84.00   1.00    3.48    --   35.62  57.00  60.00   57
 10  ω     38.00 107.00   1.00   13.92    --  107.12 -95.00-180.00   69
 11  ω    104.00 131.00   1.00   13.92    --  107.12 -77.00   0.00   27
 12  ω     42.00  84.00   1.00   13.92    --  107.12 -77.00   0.00   42
 13  ω    128.00 176.00   1.00   13.92    --  107.12 111.00  30.00   48
 14  ω     91.00 176.00   1.00   13.92    --  107.12  45.00 -60.00   85
 15  ω     87.00 168.00   1.00   13.92    --  107.12  30.00  60.00   81
 16  ω     57.00 113.00   1.00   13.92    --  107.12-111.00 -30.00   56
 17  ω    135.00 176.00   1.00   13.92    --  107.12  45.00 150.00   41
 18  ω     37.00 126.00   1.00   13.92    --  107.12 -30.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0554048000
_diffrn_orient_matrix_UB_12      0.0493741000
_diffrn_orient_matrix_UB_13      0.0082315000
_diffrn_orient_matrix_UB_21      0.1386218000
_diffrn_orient_matrix_UB_22      0.0171318000
_diffrn_orient_matrix_UB_23      0.0468657000
_diffrn_orient_matrix_UB_31      0.0278546000
_diffrn_orient_matrix_UB_32      0.0130320000
_diffrn_orient_matrix_UB_33      -0.0931397000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5549
_reflns_number_total             7566
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         7566
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1848P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C24-C29 \\sim C24A-C29A
 with sigma of 0.02
 C10-C24 \\sim C10-C24A
 with sigma of 0.02
 C25-C29 \\sim C25A-C29A
 with sigma of 0.04
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C10-C25 \\sim C10-C25A
 with sigma of 0.04
 C10-C29 \\sim C10-C29A
 with sigma of 0.04
 C24-C28 \\sim C24A-C28A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C60-C35 \\sim C60A-C35
 with sigma of 0.02
 C57-C53 \\sim C57A-C53A
 with sigma of 0.04
 O61-C60 \\sim O61A-C60A
 with sigma of 0.02
 C35-C53 \\sim C35-C53A
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 C52-C58 \\sim C52A-C58A
 with sigma of 0.04
 C57-C55 \\sim C57A-C55A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C35-C52 \\sim C35-C52A
 with sigma of 0.02
 C52-C57 \\sim C52A-C57A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C57-C56 \\sim C57A-C56A
 with sigma of 0.02
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 C35-C57 \\sim C35-C57A
 with sigma of 0.04
 C35-C59 \\sim C35-C59A
 with sigma of 0.04
 C52-C56 \\sim C52A-C56A
 with sigma of 0.04
 C59-C58 \\sim C59A-C58A
 with sigma of 0.02
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C56-C55 \\sim C56A-C55A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C58-C56 \\sim C58A-C56A
 with sigma of 0.04
 C56-C54 \\sim C56A-C54A
 with sigma of 0.04
 O61-C35 \\sim O61A-C35
 with sigma of 0.04
 O61-C59 \\sim O61A-C59A
 with sigma of 0.04
 C60-C58 \\sim C60A-C58A
 with sigma of 0.04
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C60) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.004 and
sigma for terminal atoms of 0.008
Uanis(C29A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma
of 0.004 and sigma for terminal atoms of 0.008
Uanis(C22) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C56) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C59) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C60A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C59A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C24) = Uanis(C29) = Uanis(C10)
Uanis(N2) = Uanis(C11)
4. Rigid body (RIGU) restrains
 C59, C60, C58, C57, C52, C53, C54, C55, C56, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C24A, C29A, C28A, C27A, C25A, C26A, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C52A, C53A, C54A, C55A, C56A, C58A, C57A, C59A, C60A, O61A, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C53, C54, C55, C56, C57, C52, C58, C59, C35, C60, O61
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C24A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(H27A)=
 Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=1-FVAR(1)
 Sof(C24)=Sof(C25)=Sof(H25)=Sof(C29)=Sof(H29)=Sof(C28)=Sof(H28)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27)=FVAR(1)
 Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=
 Sof(H56A)=Sof(C57A)=Sof(C52A)=Sof(C60A)=Sof(C59A)=Sof(H59A)=Sof(C58A)=
 Sof(H58A)=Sof(O61A)=1-FVAR(2)
 Sof(O61)=Sof(C60)=Sof(C52)=Sof(C57)=Sof(C53)=Sof(H53)=Sof(C59)=Sof(H59)=
 Sof(C58)=Sof(H58)=Sof(C56)=Sof(H56)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C51(H51), C31(H31), C8(H8), C33(H33), C21(H21), C48(H48), C5(H5), C32(H32),
 C49(H49), C30(H30), C67(H67), C15(H15), C16(H16), C6(H6), C50(H50), C19(H19),
 C66(H66), C44(H44), C20(H20), C41(H41), C64(H64), C7(H7), C18(H18), C63(H63),
 C43(H43), C25(H25), C53(H53), C65(H65), C59(H59), C42(H42), C29(H29), C58(H58),
  C56(H56), C54(H54), C55(H55), C28(H28), C26(H26), C27(H27), C29A(H29A),
 C28A(H28A), C27A(H27A), C26A(H26A), C25A(H25A), C53A(H53A), C54A(H54A),
 C55A(H55A), C56A(H56A), C59A(H59A), C58A(H58A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O34 O 0.1945(3) 0.51575(8) 0.84345(18) 0.0395(6) Uani 1 1 d . . . . .
N47 N 0.6388(3) 0.21496(9) 0.80984(18) 0.0253(6) Uani 1 1 d . . . . .
O68 O 0.5241(3) 0.16020(9) 0.71689(19) 0.0437(7) Uani 1 1 d . . . . .
N2 N 0.1458(2) 0.45084(9) 0.75671(17) 0.0239(5) Uani 1 1 d . U . . .
O23 O -0.0848(3) 0.49981(10) 0.7025(2) 0.0524(8) Uani 1 1 d . . . . .
O61 O 0.7484(16) 0.2196(5) 0.6674(8) 0.030(2) Uani 0.40(2) 1 d D . P A 1
C3 C 0.2191(3) 0.49037(10) 0.7835(2) 0.0255(7) Uani 1 1 d . . . . .
C11 C 0.1598(3) 0.42112(10) 0.6863(2) 0.0239(5) Uani 1 1 d . . . . .
C4 C 0.3264(3) 0.49759(10) 0.7361(2) 0.0238(6) Uani 1 1 d . . . . .
C10 C 0.2599(3) 0.42722(11) 0.6419(2) 0.0247(6) Uani 1 1 d D . . . .
C37 C 0.7919(3) 0.26413(10) 0.8948(2) 0.0219(6) Uani 1 1 d . . . . .
C38 C 0.6513(3) 0.25860(10) 0.8532(2) 0.0218(6) Uani 1 1 d . . . . .
C9 C 0.3475(3) 0.46654(10) 0.6686(2) 0.0241(7) Uani 1 1 d . . . . .
C62 C 0.5548(3) 0.33289(10) 0.8963(2) 0.0249(7) Uani 1 1 d . . . . .
C1 C 0.0329(3) 0.43926(10) 0.7969(2) 0.0242(7) Uani 1 1 d . U . . .
C46 C 0.5246(3) 0.19799(11) 0.7558(2) 0.0284(7) Uani 1 1 d . . . . .
C13 C -0.0199(3) 0.39577(10) 0.7424(2) 0.0238(6) Uani 1 1 d . . . . .
C51 C 0.8600(3) 0.30040(11) 0.9463(2) 0.0287(7) Uani 1 1 d . . . . .
H51 H 0.816542 0.327029 0.959658 0.034 Uiso 1 1 calc R U . . .
C39 C 0.5449(3) 0.28590(11) 0.8514(2) 0.0243(7) Uani 1 1 d . . . . .
C12 C 0.0529(3) 0.38684(10) 0.6768(2) 0.0240(7) Uani 1 1 d . . . . .
C60 C 0.7847(14) 0.1883(4) 0.7216(7) 0.0224(17) Uani 0.40(2) 1 d D U P A 1
C40 C 0.4176(3) 0.26888(11) 0.8044(2) 0.0264(7) Uani 1 1 d . . . . .
C36 C 0.8581(3) 0.22439(10) 0.8766(2) 0.0234(6) Uani 1 1 d . . . . .
C17 C -0.0158(3) 0.43888(11) 0.9535(2) 0.0285(7) Uani 1 1 d . U . . .
C24 C 0.2696(19) 0.3981(5) 0.5643(7) 0.0247(6) Uani 0.372(19) 1 d D U P B 1
C31 C -0.0885(3) 0.32208(11) 0.6249(2) 0.0324(7) Uani 1 1 d . . . . .
H31 H -0.112412 0.297044 0.585450 0.039 Uiso 1 1 calc R U . . .
C45 C 0.4079(3) 0.22706(11) 0.7541(2) 0.0267(7) Uani 1 1 d . . . . .
C8 C 0.4542(3) 0.47551(12) 0.6272(2) 0.0328(8) Uani 1 1 d . . . . .
H8 H 0.471905 0.454926 0.583587 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0738(3) 0.42896(10) 0.8977(2) 0.0254(7) Uani 1 1 d . U . . .
C14 C -0.0750(3) 0.47726(11) 0.7717(2) 0.0306(7) Uani 1 1 d . . . . .
C33 C -0.1254(3) 0.36839(11) 0.7506(2) 0.0312(7) Uani 1 1 d . . . . .
H33 H -0.172984 0.374828 0.794844 0.037 Uiso 1 1 calc R U . . .
C35 C 0.7633(3) 0.18969(10) 0.8199(2) 0.0251(6) Uani 1 1 d D . . . .
C21 C 0.1937(3) 0.40850(12) 0.9360(2) 0.0339(8) Uani 1 1 d . . . . .
H21 H 0.253576 0.402020 0.899908 0.041 Uiso 1 1 calc R U . . .
C48 C 0.9927(3) 0.21933(12) 0.9079(2) 0.0304(7) Uani 1 1 d . . . . .
H48 H 1.036200 0.192608 0.895074 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4071(3) 0.53692(11) 0.7582(3) 0.0334(8) Uani 1 1 d . . . . .
H5 H 0.391611 0.557629 0.802318 0.040 Uiso 1 1 calc R U . . .
C32 C -0.1597(3) 0.33081(12) 0.6914(2) 0.0327(8) Uani 1 1 d . . . . .
H32 H -0.229993 0.311608 0.696307 0.039 Uiso 1 1 calc R U . . .
C49 C 1.0606(3) 0.25553(13) 0.9593(2) 0.0359(8) Uani 1 1 d . . . . .
H49 H 1.150855 0.252957 0.981891 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0166(3) 0.34973(11) 0.6163(2) 0.0276(7) Uani 1 1 d . U . . .
H30 H 0.062623 0.343791 0.571055 0.033 Uiso 1 1 calc R U . . .
C67 C 0.5471(3) 0.37327(12) 0.8445(2) 0.0306(7) Uani 1 1 d . . . . .
H67 H 0.537046 0.371137 0.781783 0.037 Uiso 1 1 calc R U . . .
C52 C 0.7780(17) 0.1442(4) 0.8733(11) 0.0263(18) Uani 0.40(2) 1 d D U P A 1
C15 C -0.1654(3) 0.48145(13) 0.8332(3) 0.0392(9) Uani 1 1 d . . . . .
H15 H -0.245306 0.496791 0.813556 0.047 Uiso 1 1 calc R U . . .
C16 C -0.1359(3) 0.46391(13) 0.9163(3) 0.0384(8) Uani 1 1 d . U . . .
H16 H -0.196286 0.467930 0.953081 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5090(4) 0.54527(13) 0.7154(3) 0.0406(9) Uani 1 1 d . . . . .
H6 H 0.561782 0.571603 0.730004 0.049 Uiso 1 1 calc R U . . .
C50 C 0.9948(3) 0.29535(12) 0.9770(3) 0.0362(8) Uani 1 1 d . . . . .
H50 H 1.042521 0.319402 1.010356 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1357(4) 0.40636(13) 1.0815(3) 0.0422(9) Uani 1 1 d . . . . .
H19 H 0.156314 0.398495 1.142826 0.051 Uiso 1 1 calc R U . . .
C66 C 0.5543(4) 0.41685(12) 0.8857(3) 0.0394(9) Uani 1 1 d . . . . .
H66 H 0.548630 0.443774 0.850532 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2844(4) 0.21106(14) 0.7069(2) 0.0383(8) Uani 1 1 d . . . . .
H44 H 0.279024 0.184198 0.671543 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2250(4) 0.39762(13) 1.0278(3) 0.0422(9) Uani 1 1 d . . . . .
H20 H 0.306281 0.384406 1.053287 0.051 Uiso 1 1 calc R U . . .
C57 C 0.858(2) 0.1095(6) 0.8471(12) 0.031(2) Uani 0.40(2) 1 d D U P A 1
C41 C 0.2993(3) 0.29198(13) 0.8096(2) 0.0344(8) Uani 1 1 d . . . . .
H41 H 0.302853 0.319432 0.843046 0.041 Uiso 1 1 calc R U . . .
C64 C 0.5779(5) 0.38051(14) 1.0297(3) 0.0454(10) Uani 1 1 d . . . . .
H64 H 0.589609 0.382856 1.092521 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5323(4) 0.51408(14) 0.6502(3) 0.0427(9) Uani 1 1 d . . . . .
H7 H 0.601931 0.519412 0.621799 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0166(4) 0.42662(12) 1.0446(3) 0.0374(8) Uani 1 1 d . U . . .
H18 H -0.043270 0.432204 1.081182 0.045 Uiso 1 1 calc R U . . .
C63 C 0.5690(4) 0.33680(12) 0.9893(2) 0.0384(9) Uani 1 1 d . . . . .
H63 H 0.572642 0.310046 1.024774 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1718(4) 0.23458(15) 0.7124(3) 0.0463(10) Uani 1 1 d . . . . .
H43 H 0.090488 0.223888 0.680358 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2245(13) 0.4136(4) 0.4762(7) 0.026(3) Uani 0.372(19) 1 d D U P B 1
H25 H 0.180388 0.442001 0.465403 0.031 Uiso 0.372(19) 1 calc R U P B 1
C53 C 0.7165(15) 0.1348(4) 0.9433(9) 0.031(2) Uani 0.40(2) 1 d D U P A 1
H53 H 0.661049 0.157355 0.959103 0.037 Uiso 0.40(2) 1 calc R U P A 1
C65 C 0.5697(4) 0.42036(13) 0.9782(3) 0.0432(9) Uani 1 1 d . . . . .
H65 H 0.574479 0.449574 1.005753 0.052 Uiso 1 1 calc R U . . .
C59 C 0.8709(13) 0.1509(4) 0.7051(9) 0.0294(19) Uani 0.40(2) 1 d D U P A 1
H59 H 0.902735 0.151258 0.652018 0.035 Uiso 0.40(2) 1 calc R U P A 1
C42 C 0.1792(4) 0.27454(15) 0.7660(3) 0.0415(9) Uani 1 1 d . . . . .
H42 H 0.102314 0.289526 0.772240 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3315(14) 0.3542(4) 0.5820(8) 0.0247(6) Uani 0.372(19) 1 d D U P B 1
H29 H 0.356085 0.342808 0.641095 0.030 Uiso 0.372(19) 1 calc R U P B 1
C58 C 0.9055(13) 0.1162(5) 0.7636(10) 0.032(2) Uani 0.40(2) 1 d D U P A 1
H58 H 0.964975 0.094357 0.750495 0.039 Uiso 0.40(2) 1 calc R U P A 1
C56 C 0.8826(14) 0.0694(5) 0.9001(10) 0.033(2) Uani 0.40(2) 1 d D U P A 1
H56 H 0.942061 0.047538 0.887029 0.040 Uiso 0.40(2) 1 calc R U P A 1
C54 C 0.7338(14) 0.0927(5) 0.9918(8) 0.031(2) Uani 0.40(2) 1 d D U P A 1
H54 H 0.687370 0.086246 1.036646 0.037 Uiso 0.40(2) 1 calc R U P A 1
C55 C 0.8230(15) 0.0611(4) 0.9700(9) 0.034(2) Uani 0.40(2) 1 d D U P A 1
H55 H 0.842302 0.033856 1.003923 0.041 Uiso 0.40(2) 1 calc R U P A 1
C28 C 0.3550(15) 0.3281(5) 0.5087(11) 0.050(4) Uani 0.372(19) 1 d D U P B 1
H28 H 0.400669 0.300009 0.518507 0.060 Uiso 0.372(19) 1 calc R U P B 1
C26 C 0.2448(14) 0.3873(6) 0.4054(8) 0.040(3) Uani 0.372(19) 1 d D U P B 1
H26 H 0.215343 0.397656 0.346033 0.048 Uiso 0.372(19) 1 calc R U P B 1
C27 C 0.3103(12) 0.3444(6) 0.4227(9) 0.036(3) Uani 0.372(19) 1 d D U P B 1
H27 H 0.323749 0.326519 0.374001 0.043 Uiso 0.372(19) 1 calc R U P B 1
C24A C 0.2865(9) 0.3924(3) 0.5732(5) 0.0244(12) Uani 0.628(19) 1 d D U P B 2
C29A C 0.3490(10) 0.3498(3) 0.6019(7) 0.0420(16) Uani 0.628(19) 1 d D U P B 2
H29A H 0.376001 0.343065 0.663465 0.050 Uiso 0.628(19) 1 calc R U P B 2
C28A C 0.3697(9) 0.3179(3) 0.5372(7) 0.0426(17) Uani 0.628(19) 1 d D U P B 2
H28A H 0.406551 0.288933 0.555820 0.051 Uiso 0.628(19) 1 calc R U P B 2
C27A C 0.3372(10) 0.3281(4) 0.4468(7) 0.0448(18) Uani 0.628(19) 1 d D U P B 2
H27A H 0.355961 0.306742 0.404917 0.054 Uiso 0.628(19) 1 calc R U P B 2
C26A C 0.2764(10) 0.3702(4) 0.4164(5) 0.0395(17) Uani 0.628(19) 1 d D U P B 2
H26A H 0.250822 0.376812 0.354683 0.047 Uiso 0.628(19) 1 calc R U P B 2
C25A C 0.2551(10) 0.4021(3) 0.4815(5) 0.0349(16) Uani 0.628(19) 1 d D U P B 2
H25A H 0.218267 0.430945 0.462354 0.042 Uiso 0.628(19) 1 calc R U P B 2
C53A C 0.6851(10) 0.1410(3) 0.9368(6) 0.0309(15) Uani 0.60(2) 1 d D U P A 2
H53A H 0.628072 0.165016 0.944328 0.037 Uiso 0.60(2) 1 calc R U P A 2
C54A C 0.6983(13) 0.1021(4) 0.9931(6) 0.045(2) Uani 0.60(2) 1 d D . P A 2
H54A H 0.650253 0.100270 1.038329 0.054 Uiso 0.60(2) 1 calc R U P A 2
C55A C 0.7830(14) 0.0660(3) 0.9824(7) 0.046(2) Uani 0.60(2) 1 d D . P A 2
H55A H 0.792423 0.040331 1.021109 0.055 Uiso 0.60(2) 1 calc R U P A 2
C56A C 0.8520(13) 0.0680(3) 0.9153(8) 0.048(2) Uani 0.60(2) 1 d D . P A 2
H56A H 0.906771 0.043331 0.907521 0.058 Uiso 0.60(2) 1 calc R U P A 2
C57A C 0.8410(14) 0.1073(3) 0.8577(9) 0.0370(18) Uani 0.60(2) 1 d D . P A 2
C52A C 0.7565(11) 0.1442(3) 0.8695(7) 0.0271(15) Uani 0.60(2) 1 d D U P A 2
C60A C 0.8141(10) 0.1838(3) 0.7305(5) 0.0248(14) Uani 0.60(2) 1 d D U P A 2
C59A C 0.8973(10) 0.1437(3) 0.7236(7) 0.0371(16) Uani 0.60(2) 1 d D U P A 2
H59A H 0.942335 0.142576 0.676623 0.045 Uiso 0.60(2) 1 calc R U P A 2
C58A C 0.9108(12) 0.1087(3) 0.7827(8) 0.043(2) Uani 0.60(2) 1 d D . P A 2
H58A H 0.966503 0.084091 0.776365 0.052 Uiso 0.60(2) 1 calc R U P A 2
O61A O 0.7845(13) 0.2128(4) 0.6710(6) 0.0406(18) Uani 0.60(2) 1 d D . 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
O34 C3 1.228(4) . ?
N47 C38 1.403(4) . ?
N47 C46 1.375(4) . ?
N47 C35 1.462(4) . ?
O68 C46 1.229(4) . ?
N2 C3 1.375(4) . ?
N2 C11 1.393(4) . ?
N2 C1 1.471(3) . ?
O23 C14 1.212(4) . ?
O61 C60 1.215(10) . ?
C3 C4 1.465(4) . ?
C11 C10 1.364(4) . ?
C11 C12 1.466(4) . ?
C4 C9 1.404(4) . ?
C4 C5 1.400(4) . ?
C10 C9 1.449(4) . ?
C10 C24 1.458(10) . ?
C10 C24A 1.504(7) . ?
C37 C38 1.469(4) . ?
C37 C51 1.394(4) . ?
C37 C36 1.387(4) . ?
C38 C39 1.350(4) . ?
C9 C8 1.410(4) . ?
C62 C39 1.499(4) . ?
C62 C67 1.387(4) . ?
C62 C63 1.381(5) . ?
C1 C13 1.526(4) . ?
C1 C22 1.516(5) . ?
C1 C14 1.549(4) . ?
C46 C45 1.467(5) . ?
C13 C12 1.393(4) . ?
C13 C33 1.376(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.385(5) . ?
C39 C40 1.444(4) . ?
C12 C30 1.397(4) . ?
C60 C35 1.545(10) . ?
C60 C59 1.453(10) . ?
C40 C45 1.409(4) . ?
C40 C41 1.413(5) . ?
C36 C35 1.525(4) . ?
C36 C48 1.384(5) . ?
C17 C22 1.412(4) . ?
C17 C16 1.444(5) . ?
C17 C18 1.386(5) . ?
C24 C25 1.382(11) . ?
C24 C29 1.411(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(5) . ?
C31 C30 1.378(5) . ?
C45 C44 1.404(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.369(5) . ?
C22 C21 1.385(5) . ?
C14 C15 1.461(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.394(5) . ?
C35 C52 1.521(10) . ?
C35 C52A 1.511(7) . ?
C35 C60A 1.559(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.390(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(5) . ?
C32 H32 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.384(5) . ?
C30 H30 0.9300 . ?
C67 H67 0.9300 . ?
C67 C66 1.388(5) . ?
C52 C57 1.401(11) . ?
C52 C53 1.373(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.322(5) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.387(5) . ?
C50 H50 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C19 C18 1.372(6) . ?
C66 H66 0.9300 . ?
C66 C65 1.372(6) . ?
C44 H44 0.9300 . ?
C44 C43 1.368(6) . ?
C20 H20 0.9300 . ?
C57 C58 1.464(11) . ?
C57 C56 1.389(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.373(5) . ?
C64 H64 0.9300 . ?
C64 C63 1.386(5) . ?
C64 C65 1.372(6) . ?
C7 H7 0.9300 . ?
C18 H18 0.9300 . ?
C63 H63 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.392(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.400(11) . ?
C65 H65 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.323(11) . ?
C42 H42 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.398(13) . ?
C58 H58 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.355(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.385(12) . ?
C55 H55 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.360(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(14) . ?
C27 H27 0.9300 . ?
C24A C29A 1.406(7) . ?
C24A C25A 1.378(8) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.386(8) . ?
C28A H28A 0.9300 . ?
C28A C27A 1.363(11) . ?
C27A H27A 0.9300 . ?
C27A C26A 1.390(11) . ?
C26A H26A 0.9300 . ?
C26A C25A 1.392(9) . ?
C25A H25A 0.9300 . ?
C53A H53A 0.9300 . ?
C53A C54A 1.388(8) . ?
C53A C52A 1.384(8) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.390(10) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.362(10) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.410(9) . ?
C57A C52A 1.409(8) . ?
C57A C58A 1.470(9) . ?
C60A C59A 1.454(8) . ?
C60A O61A 1.213(8) . ?
C59A H59A 0.9300 . ?
C59A C58A 1.327(9) . ?
C58A H58A 0.9300 . ?

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
C38 N47 C35 113.6(2) . . ?
C46 N47 C38 124.9(3) . . ?
C46 N47 C35 121.2(3) . . ?
C3 N2 C11 125.7(2) . . ?
C3 N2 C1 120.3(2) . . ?
C11 N2 C1 113.6(2) . . ?
O34 C3 N2 120.9(3) . . ?
O34 C3 C4 125.2(3) . . ?
N2 C3 C4 113.9(3) . . ?
N2 C11 C12 106.3(2) . . ?
C10 C11 N2 120.8(3) . . ?
C10 C11 C12 132.9(3) . . ?
C9 C4 C3 121.3(3) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 C9 120.1(3) . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 C24 120.8(8) . . ?
C11 C10 C24A 121.7(5) . . ?
C9 C10 C24 121.2(8) . . ?
C9 C10 C24A 120.4(5) . . ?
C51 C37 C38 131.0(3) . . ?
C36 C37 C38 108.6(3) . . ?
C36 C37 C51 120.4(3) . . ?
N47 C38 C37 106.2(2) . . ?
C39 C38 N47 120.8(3) . . ?
C39 C38 C37 133.0(3) . . ?
C4 C9 C10 120.4(3) . . ?
C4 C9 C8 117.8(3) . . ?
C8 C9 C10 121.8(3) . . ?
C67 C62 C39 120.2(3) . . ?
C63 C62 C39 120.8(3) . . ?
C63 C62 C67 119.0(3) . . ?
N2 C1 C13 100.8(2) . . ?
N2 C1 C22 112.4(3) . . ?
N2 C1 C14 110.0(2) . . ?
C13 C1 C14 106.5(3) . . ?
C22 C1 C13 111.8(2) . . ?
C22 C1 C14 114.4(2) . . ?
N47 C46 C45 114.5(3) . . ?
O68 C46 N47 120.5(3) . . ?
O68 C46 C45 124.9(3) . . ?
C12 C13 C1 110.2(3) . . ?
C33 C13 C1 128.1(3) . . ?
C33 C13 C12 121.7(3) . . ?
C37 C51 H51 121.2 . . ?
C50 C51 C37 117.6(3) . . ?
C50 C51 H51 121.2 . . ?
C38 C39 C62 122.3(3) . . ?
C38 C39 C40 118.4(3) . . ?
C40 C39 C62 119.3(3) . . ?
C13 C12 C11 109.0(3) . . ?
C13 C12 C30 119.4(3) . . ?
C30 C12 C11 131.6(3) . . ?
O61 C60 C35 122.6(9) . . ?
O61 C60 C59 122.8(9) . . ?
C59 C60 C35 113.9(7) . . ?
C45 C40 C39 120.1(3) . . ?
C45 C40 C41 117.7(3) . . ?
C41 C40 C39 122.1(3) . . ?
C37 C36 C35 110.9(3) . . ?
C48 C36 C37 121.8(3) . . ?
C48 C36 C35 127.3(3) . . ?
C22 C17 C16 119.7(3) . . ?
C18 C17 C22 119.3(3) . . ?
C18 C17 C16 120.9(3) . . ?
C25 C24 C10 121.3(9) . . ?
C25 C24 C29 121.0(9) . . ?
C29 C24 C10 117.7(9) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(3) . . ?
C40 C45 C46 120.7(3) . . ?
C44 C45 C46 119.1(3) . . ?
C44 C45 C40 120.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C17 C22 C1 118.6(3) . . ?
C21 C22 C1 122.1(3) . . ?
C21 C22 C17 119.2(3) . . ?
O23 C14 C1 120.4(3) . . ?
O23 C14 C15 123.9(3) . . ?
C15 C14 C1 115.7(3) . . ?
C13 C33 H33 120.7 . . ?
C13 C33 C32 118.7(3) . . ?
C32 C33 H33 120.7 . . ?
N47 C35 C60 102.8(5) . . ?
N47 C35 C36 100.8(2) . . ?
N47 C35 C52 117.6(6) . . ?
N47 C35 C52A 110.0(4) . . ?
N47 C35 C60A 115.0(4) . . ?
C36 C35 C60 110.1(5) . . ?
C36 C35 C60A 104.9(4) . . ?
C52 C35 C60 117.8(7) . . ?
C52 C35 C36 106.4(8) . . ?
C52A C35 C36 112.2(6) . . ?
C52A C35 C60A 113.3(5) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C36 C48 H48 121.1 . . ?
C36 C48 C49 117.8(3) . . ?
C49 C48 H48 121.1 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49 119.7 . . ?
C12 C30 H30 120.6 . . ?
C31 C30 C12 118.9(3) . . ?
C31 C30 H30 120.6 . . ?
C62 C67 H67 119.8 . . ?
C62 C67 C66 120.3(3) . . ?
C66 C67 H67 119.8 . . ?
C57 C52 C35 117.1(9) . . ?
C53 C52 C35 124.3(9) . . ?
C53 C52 C57 118.6(9) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C17 C16 H16 118.0 . . ?
C15 C16 C17 124.0(3) . . ?
C15 C16 H16 118.0 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C51 C50 H50 119.1 . . ?
C49 C50 C51 121.9(3) . . ?
C49 C50 H50 119.1 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 C67 120.3(3) . . ?
C65 C66 H66 119.9 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44 119.7 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C52 C57 C58 118.7(9) . . ?
C56 C57 C52 118.1(9) . . ?
C56 C57 C58 123.1(10) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41 119.5 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C65 C64 C63 120.7(4) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C62 C63 C64 120.1(3) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.9(3) . . ?
C42 C43 H43 120.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(10) . . ?
C26 C25 H25 120.1 . . ?
C52 C53 H53 118.6 . . ?
C52 C53 C54 122.7(10) . . ?
C54 C53 H53 118.6 . . ?
C66 C65 C64 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C60 C59 H59 119.1 . . ?
C58 C59 C60 121.9(9) . . ?
C58 C59 H59 119.1 . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C24 C29 H29 120.8 . . ?
C28 C29 C24 118.4(10) . . ?
C28 C29 H29 120.8 . . ?
C57 C58 H58 117.4 . . ?
C59 C58 C57 125.2(10) . . ?
C59 C58 H58 117.4 . . ?
C57 C56 H56 119.0 . . ?
C55 C56 C57 122.1(10) . . ?
C55 C56 H56 119.0 . . ?
C53 C54 H54 121.5 . . ?
C55 C54 C53 117.0(9) . . ?
C55 C54 H54 121.5 . . ?
C56 C55 C54 120.9(9) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.3(11) . . ?
C27 C28 H28 120.4 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(10) . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 121.9(10) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29A C24A C10 120.3(5) . . ?
C25A C24A C10 121.3(6) . . ?
C25A C24A C29A 118.4(6) . . ?
C24A C29A H29A 120.4 . . ?
C28A C29A C24A 119.2(7) . . ?
C28A C29A H29A 120.4 . . ?
C29A C28A H28A 119.4 . . ?
C27A C28A C29A 121.2(7) . . ?
C27A C28A H28A 119.4 . . ?
C28A C27A H27A 119.6 . . ?
C28A C27A C26A 120.9(6) . . ?
C26A C27A H27A 119.6 . . ?
C27A C26A H26A 121.1 . . ?
C27A C26A C25A 117.7(7) . . ?
C25A C26A H26A 121.1 . . ?
C24A C25A C26A 122.5(8) . . ?
C24A C25A H25A 118.8 . . ?
C26A C25A H25A 118.8 . . ?
C54A C53A H53A 119.9 . . ?
C52A C53A H53A 119.9 . . ?
C52A C53A C54A 120.2(7) . . ?
C53A C54A H54A 119.8 . . ?
C53A C54A C55A 120.4(7) . . ?
C55A C54A H54A 119.8 . . ?
C54A C55A H55A 119.9 . . ?
C56A C55A C54A 120.3(7) . . ?
C56A C55A H55A 119.9 . . ?
C55A C56A H56A 119.8 . . ?
C55A C56A C57A 120.3(7) . . ?
C57A C56A H56A 119.8 . . ?
C56A C57A C58A 120.5(7) . . ?
C52A C57A C56A 119.3(7) . . ?
C52A C57A C58A 120.1(7) . . ?
C53A C52A C35 120.6(6) . . ?
C53A C52A C57A 119.5(6) . . ?
C57A C52A C35 119.0(6) . . ?
C59A C60A C35 117.8(6) . . ?
O61A C60A C35 119.1(6) . . ?
O61A C60A C59A 123.2(7) . . ?
C60A C59A H59A 119.2 . . ?
C58A C59A C60A 121.6(7) . . ?
C58A C59A H59A 119.2 . . ?
C57A C58A H58A 118.7 . . ?
C59A C58A C57A 122.6(7) . . ?
C59A C58A H58A 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O34 C3 C4 C9 179.7(3) . . . . ?
O34 C3 C4 C5 -1.6(5) . . . . ?
N47 C38 C39 C62 -179.5(3) . . . . ?
N47 C38 C39 C40 0.6(5) . . . . ?
N47 C46 C45 C40 0.5(4) . . . . ?
N47 C46 C45 C44 -174.9(3) . . . . ?
N47 C35 C52 C57 148.6(15) . . . . ?
N47 C35 C52 C53 -30(2) . . . . ?
N47 C35 C52A C53A -34.1(11) . . . . ?
N47 C35 C52A C57A 156.6(10) . . . . ?
N47 C35 C60A C59A -152.8(6) . . . . ?
N47 C35 C60A O61A 28.3(10) . . . . ?
O68 C46 C45 C40 177.0(3) . . . . ?
O68 C46 C45 C44 1.6(5) . . . . ?
N2 C3 C4 C9 1.2(4) . . . . ?
N2 C3 C4 C5 179.9(3) . . . . ?
N2 C11 C10 C9 -2.2(5) . . . . ?
N2 C11 C10 C24 -175.9(6) . . . . ?
N2 C11 C10 C24A 172.8(4) . . . . ?
N2 C11 C12 C13 -1.6(4) . . . . ?
N2 C11 C12 C30 178.2(3) . . . . ?
N2 C1 C13 C12 -3.1(3) . . . . ?
N2 C1 C13 C33 178.9(3) . . . . ?
N2 C1 C22 C17 150.4(3) . . . . ?
N2 C1 C22 C21 -32.2(4) . . . . ?
N2 C1 C14 O23 27.2(4) . . . . ?
N2 C1 C14 C15 -156.3(3) . . . . ?
O23 C14 C15 C16 -165.5(4) . . . . ?
O61 C60 C35 N47 32.6(13) . . . . ?
O61 C60 C35 C36 -74.0(13) . . . . ?
O61 C60 C35 C52 163.8(14) . . . . ?
O61 C60 C59 C58 -177.4(15) . . . . ?
C3 N2 C11 C10 6.1(5) . . . . ?
C3 N2 C11 C12 -174.4(3) . . . . ?
C3 N2 C1 C13 176.4(3) . . . . ?
C3 N2 C1 C22 -64.4(4) . . . . ?
C3 N2 C1 C14 64.3(4) . . . . ?
C3 C4 C9 C10 2.1(5) . . . . ?
C3 C4 C9 C8 -179.0(3) . . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
C11 N2 C3 O34 176.1(3) . . . . ?
C11 N2 C3 C4 -5.3(5) . . . . ?
C11 N2 C1 C13 2.1(3) . . . . ?
C11 N2 C1 C22 121.3(3) . . . . ?
C11 N2 C1 C14 -110.0(3) . . . . ?
C11 C10 C9 C4 -1.6(5) . . . . ?
C11 C10 C9 C8 179.5(3) . . . . ?
C11 C10 C24 C25 98.6(16) . . . . ?
C11 C10 C24 C29 -83.9(16) . . . . ?
C11 C10 C24A C29A -76.1(9) . . . . ?
C11 C10 C24A C25A 106.3(9) . . . . ?
C11 C12 C30 C31 178.4(3) . . . . ?
C4 C9 C8 C7 -2.0(5) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C10 C11 C12 C13 177.8(3) . . . . ?
C10 C11 C12 C30 -2.3(6) . . . . ?
C10 C9 C8 C7 176.9(3) . . . . ?
C10 C24 C25 C26 174.6(13) . . . . ?
C10 C24 C29 C28 -172.9(14) . . . . ?
C10 C24A C29A C28A 178.6(8) . . . . ?
C10 C24A C25A C26A -178.8(7) . . . . ?
C37 C38 C39 C62 1.1(6) . . . . ?
C37 C38 C39 C40 -178.8(3) . . . . ?
C37 C51 C50 C49 -1.4(5) . . . . ?
C37 C36 C35 N47 -0.3(3) . . . . ?
C37 C36 C35 C60 107.8(6) . . . . ?
C37 C36 C35 C52 -123.5(5) . . . . ?
C37 C36 C35 C52A -117.3(4) . . . . ?
C37 C36 C35 C60A 119.4(4) . . . . ?
C37 C36 C48 C49 0.4(5) . . . . ?
C38 N47 C46 O68 176.5(3) . . . . ?
C38 N47 C46 C45 -6.8(5) . . . . ?
C38 N47 C35 C60 -113.9(5) . . . . ?
C38 N47 C35 C36 -0.2(3) . . . . ?
C38 N47 C35 C52 114.8(9) . . . . ?
C38 N47 C35 C52A 118.4(6) . . . . ?
C38 N47 C35 C60A -112.3(4) . . . . ?
C38 C37 C51 C50 179.7(3) . . . . ?
C38 C37 C36 C35 0.6(3) . . . . ?
C38 C37 C36 C48 -179.5(3) . . . . ?
C38 C39 C40 C45 -6.5(5) . . . . ?
C38 C39 C40 C41 171.1(3) . . . . ?
C9 C4 C5 C6 -1.1(5) . . . . ?
C9 C10 C24 C25 -75.0(17) . . . . ?
C9 C10 C24 C29 102.6(14) . . . . ?
C9 C10 C24A C29A 98.7(9) . . . . ?
C9 C10 C24A C25A -78.9(9) . . . . ?
C9 C8 C7 C6 0.4(6) . . . . ?
C62 C39 C40 C45 173.5(3) . . . . ?
C62 C39 C40 C41 -8.8(5) . . . . ?
C62 C67 C66 C65 0.3(5) . . . . ?
C1 N2 C3 O34 2.5(5) . . . . ?
C1 N2 C3 C4 -178.8(3) . . . . ?
C1 N2 C11 C10 180.0(3) . . . . ?
C1 N2 C11 C12 -0.5(4) . . . . ?
C1 C13 C12 C11 3.0(4) . . . . ?
C1 C13 C12 C30 -176.9(3) . . . . ?
C1 C13 C33 C32 177.8(3) . . . . ?
C1 C22 C21 C20 -176.9(3) . . . . ?
C1 C14 C15 C16 18.1(5) . . . . ?
C46 N47 C38 C37 -174.0(3) . . . . ?
C46 N47 C38 C39 6.5(5) . . . . ?
C46 N47 C35 C60 60.8(6) . . . . ?
C46 N47 C35 C36 174.5(3) . . . . ?
C46 N47 C35 C52 -70.4(9) . . . . ?
C46 N47 C35 C52A -66.9(6) . . . . ?
C46 N47 C35 C60A 62.4(5) . . . . ?
C46 C45 C44 C43 172.5(3) . . . . ?
C13 C1 C22 C17 -97.0(3) . . . . ?
C13 C1 C22 C21 80.3(4) . . . . ?
C13 C1 C14 O23 -81.3(4) . . . . ?
C13 C1 C14 C15 95.3(3) . . . . ?
C13 C12 C30 C31 -1.8(5) . . . . ?
C13 C33 C32 C31 -0.8(5) . . . . ?
C51 C37 C38 N47 -179.6(3) . . . . ?
C51 C37 C38 C39 -0.1(6) . . . . ?
C51 C37 C36 C35 179.6(3) . . . . ?
C51 C37 C36 C48 -0.4(5) . . . . ?
C39 C62 C67 C66 179.1(3) . . . . ?
C39 C62 C63 C64 -179.9(4) . . . . ?
C39 C40 C45 C46 6.0(5) . . . . ?
C39 C40 C45 C44 -178.7(3) . . . . ?
C39 C40 C41 C42 -178.5(3) . . . . ?
C12 C11 C10 C9 178.5(3) . . . . ?
C12 C11 C10 C24 4.7(8) . . . . ?
C12 C11 C10 C24A -6.5(6) . . . . ?
C12 C13 C33 C32 0.0(5) . . . . ?
C60 C35 C52 C57 25(2) . . . . ?
C60 C35 C52 C53 -153.9(15) . . . . ?
C60 C59 C58 C57 4(2) . . . . ?
C40 C45 C44 C43 -2.9(5) . . . . ?
C40 C41 C42 C43 -2.7(6) . . . . ?
C36 C37 C38 N47 -0.7(3) . . . . ?
C36 C37 C38 C39 178.8(3) . . . . ?
C36 C37 C51 C50 0.9(5) . . . . ?
C36 C35 C52 C57 -99.5(17) . . . . ?
C36 C35 C52 C53 82.0(17) . . . . ?
C36 C35 C52A C53A 77.2(10) . . . . ?
C36 C35 C52A C57A -92.1(12) . . . . ?
C36 C35 C60A C59A 97.5(7) . . . . ?
C36 C35 C60A O61A -81.4(9) . . . . ?
C36 C48 C49 C50 -0.8(5) . . . . ?
C17 C22 C21 C20 0.4(5) . . . . ?
C24 C10 C9 C4 172.1(6) . . . . ?
C24 C10 C9 C8 -6.8(8) . . . . ?
C24 C25 C26 C27 0.6(19) . . . . ?
C24 C29 C28 C27 -4(2) . . . . ?
C45 C40 C41 C42 -0.8(5) . . . . ?
C45 C44 C43 C42 -0.7(6) . . . . ?
C22 C1 C13 C12 -122.6(3) . . . . ?
C22 C1 C13 C33 59.3(4) . . . . ?
C22 C1 C14 O23 154.7(3) . . . . ?
C22 C1 C14 C15 -28.7(4) . . . . ?
C22 C17 C16 C15 -4.8(5) . . . . ?
C22 C17 C18 C19 2.0(5) . . . . ?
C22 C21 C20 C19 1.2(6) . . . . ?
C14 C1 C13 C12 111.7(3) . . . . ?
C14 C1 C13 C33 -66.3(4) . . . . ?
C14 C1 C22 C17 24.1(4) . . . . ?
C14 C1 C22 C21 -158.5(3) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C33 C13 C12 C11 -178.8(3) . . . . ?
C33 C13 C12 C30 1.3(5) . . . . ?
C35 N47 C38 C37 0.6(3) . . . . ?
C35 N47 C38 C39 -179.0(3) . . . . ?
C35 N47 C46 O68 2.4(5) . . . . ?
C35 N47 C46 C45 179.1(3) . . . . ?
C35 C60 C59 C58 12.6(17) . . . . ?
C35 C36 C48 C49 -179.7(3) . . . . ?
C35 C52 C57 C58 -9(3) . . . . ?
C35 C52 C57 C56 174.1(16) . . . . ?
C35 C52 C53 C54 -179.1(14) . . . . ?
C35 C60A C59A C58A 12.2(12) . . . . ?
C48 C36 C35 N47 179.8(3) . . . . ?
C48 C36 C35 C60 -72.1(6) . . . . ?
C48 C36 C35 C52 56.6(6) . . . . ?
C48 C36 C35 C52A 62.8(5) . . . . ?
C48 C36 C35 C60A -60.5(5) . . . . ?
C48 C49 C50 C51 1.3(6) . . . . ?
C5 C4 C9 C10 -176.6(3) . . . . ?
C5 C4 C9 C8 2.3(5) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C32 C31 C30 C12 0.9(5) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C67 C62 C39 C38 103.6(4) . . . . ?
C67 C62 C39 C40 -76.4(4) . . . . ?
C67 C62 C63 C64 -1.2(6) . . . . ?
C67 C66 C65 C64 0.0(6) . . . . ?
C52 C57 C58 C59 -6(3) . . . . ?
C52 C57 C56 C55 6(3) . . . . ?
C52 C53 C54 C55 4(2) . . . . ?
C16 C17 C22 C1 -8.0(4) . . . . ?
C16 C17 C22 C21 174.6(3) . . . . ?
C16 C17 C18 C19 -174.5(3) . . . . ?
C44 C43 C42 C41 3.5(6) . . . . ?
C20 C19 C18 C17 -0.4(6) . . . . ?
C57 C52 C53 C54 2(3) . . . . ?
C57 C56 C55 C54 0(2) . . . . ?
C41 C40 C45 C46 -171.8(3) . . . . ?
C41 C40 C45 C44 3.6(5) . . . . ?
C18 C17 C22 C1 175.5(3) . . . . ?
C18 C17 C22 C21 -2.0(5) . . . . ?
C18 C17 C16 C15 171.7(4) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C63 C62 C39 C38 -77.7(4) . . . . ?
C63 C62 C39 C40 102.3(4) . . . . ?
C63 C62 C67 C66 0.3(5) . . . . ?
C63 C64 C65 C66 -0.9(6) . . . . ?
C25 C24 C29 C28 5(2) . . . . ?
C25 C26 C27 C28 -0.1(19) . . . . ?
C53 C52 C57 C58 170.0(17) . . . . ?
C53 C52 C57 C56 -7(3) . . . . ?
C53 C54 C55 C56 -5.0(19) . . . . ?
C65 C64 C63 C62 1.5(6) . . . . ?
C59 C60 C35 N47 -157.4(8) . . . . ?
C59 C60 C35 C36 96.0(9) . . . . ?
C59 C60 C35 C52 -26.2(13) . . . . ?
C29 C24 C25 C26 -3(2) . . . . ?
C29 C28 C27 C26 2(2) . . . . ?
C58 C57 C56 C55 -170.9(17) . . . . ?
C56 C57 C58 C59 171.1(18) . . . . ?
C24A C10 C9 C4 -176.7(4) . . . . ?
C24A C10 C9 C8 4.5(6) . . . . ?
C24A C29A C28A C27A 3.6(14) . . . . ?
C29A C24A C25A C26A 3.6(14) . . . . ?
C29A C28A C27A C26A -3.0(13) . . . . ?
C28A C27A C26A C25A 2.6(12) . . . . ?
C27A C26A C25A C24A -3.0(12) . . . . ?
C25A C24A C29A C28A -3.8(14) . . . . ?
C53A C54A C55A C56A -1.2(14) . . . . ?
C54A C53A C52A C35 -168.2(9) . . . . ?
C54A C53A C52A C57A 1.0(17) . . . . ?
C54A C55A C56A C57A 1.6(16) . . . . ?
C55A C56A C57A C52A -0.8(19) . . . . ?
C55A C56A C57A C58A -177.2(11) . . . . ?
C56A C57A C52A C35 168.9(11) . . . . ?
C56A C57A C52A C53A 0(2) . . . . ?
C56A C57A C58A C59A 176.0(12) . . . . ?
C52A C35 C60A C59A -25.2(9) . . . . ?
C52A C35 C60A O61A 155.9(9) . . . . ?
C52A C53A C54A C55A -0.2(14) . . . . ?
C52A C57A C58A C59A 0(2) . . . . ?
C60A C35 C52A C53A -164.3(9) . . . . ?
C60A C35 C52A C57A 26.4(13) . . . . ?
C60A C59A C58A C57A 1.3(16) . . . . ?
C58A C57A C52A C35 -14.7(19) . . . . ?
C58A C57A C52A C53A 175.9(12) . . . . ?
O61A C60A C59A C58A -168.9(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.833
_oxdiff_exptl_absorpt_empirical_full_min 0.432
