# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_k11003-jjw-a
_database_code_depnum_ccdc_archive 'CCDC 2277738'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N2 O3'
_chemical_formula_sum            'C30 H26 N2 O3'
_chemical_formula_weight         462.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2545(3)
_cell_length_b                   11.7840(4)
_cell_length_c                   18.9397(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.018(3)
_cell_angle_gamma                90
_cell_volume                     2288.29(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11367
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8820
_cell_measurement_theta_min      2.0240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26443
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.078
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_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  41.00   0.50   30.72    --   10.60 -57.00   0.00  240
  2  ω    -20.00 100.00   0.50   30.72    --   10.60  57.00 -90.00  240
  3  ω    -27.00 100.00   0.50   30.72    --   10.60  38.00 -90.00  254
  4  ω    -27.00 100.00   0.50   30.72    --   10.60  38.00 -90.00  254
  5  ω     30.00  99.00   0.50   30.72    --   10.60  19.00 -90.00  138
  6  ω   -100.00  20.00   0.50   30.72    --  -10.90 -57.00 -30.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580952000
_diffrn_orient_matrix_UB_12      -0.0326108000
_diffrn_orient_matrix_UB_13      -0.0005109000
_diffrn_orient_matrix_UB_21      0.0030868000
_diffrn_orient_matrix_UB_22      -0.0040766000
_diffrn_orient_matrix_UB_23      0.0373345000
_diffrn_orient_matrix_UB_31      -0.0374272000
_diffrn_orient_matrix_UB_32      0.0504776000
_diffrn_orient_matrix_UB_33      0.0026586000
_diffrn_oxdiff_digest_frames     
;
01e9ec1fcbf4b6812c227b03e85f6ccf0e000253967
;
_diffrn_oxdiff_digest_hkl        
;
01db5823416896d628c5a3b4a7d09a653191af
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3902
_reflns_number_total             4785
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.055
_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     319
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.054
_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)+(0.0669P)²+1.9072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 0.72646(12) 0.60816(12) 0.87227(6) 0.0194(3) Uani 1 1 d . . . . .
O2 O 0.64641(15) 0.60337(14) 0.49604(7) 0.0329(4) Uani 1 1 d . . . . .
O3 O 0.82714(15) 0.48971(14) 0.47704(7) 0.0337(4) Uani 1 1 d . . . . .
N1 N 0.92396(14) 0.59393(13) 0.81008(8) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.35405(16) 0.53413(16) 0.72751(9) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.78920(18) 0.59182(16) 0.80855(9) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.69940(17) 0.57223(16) 0.75646(10) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.73348(18) 0.54933(17) 0.68290(9) 0.0194(4) Uani 1 1 d . . . . .
C4 C 0.66126(18) 0.59742(17) 0.62659(10) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.589997 0.644383 0.634215 0.026 Uiso 1 1 calc R . . . .
C5 C 0.7017(2) 0.57122(18) 0.55950(10) 0.0241(4) Uani 1 1 d . . . . .
C6 C 0.7351(3) 0.5635(2) 0.44395(12) 0.0453(7) Uani 1 1 d . . . . .
H6A H 0.687615 0.523278 0.406942 0.054 Uiso 1 1 calc R . . . .
H6B H 0.779806 0.627203 0.422791 0.054 Uiso 1 1 calc R . . . .
C7 C 0.8113(2) 0.50380(17) 0.54857(10) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.88195(19) 0.45752(18) 0.60255(10) 0.0243(4) Uani 1 1 d . . . . .
H8 H 0.954784 0.412894 0.594008 0.029 Uiso 1 1 calc R . . . .
C9 C 0.84163(18) 0.47909(17) 0.67168(10) 0.0203(4) Uani 1 1 d . . . . .
C10 C 0.90688(19) 0.41951(17) 0.73331(10) 0.0223(4) Uani 1 1 d . . . . .
H10A H 0.960709 0.359028 0.714906 0.027 Uiso 1 1 calc R . . . .
H10B H 0.839619 0.384408 0.761298 0.027 Uiso 1 1 calc R . . . .
C11 C 0.99221(18) 0.49310(17) 0.78259(10) 0.0201(4) Uani 1 1 d . . . . .
H11 H 1.066407 0.520047 0.755328 0.024 Uiso 1 1 calc R . . . .
C12 C 1.04592(18) 0.41792(16) 0.84176(10) 0.0199(4) Uani 1 1 d . . . . .
C13 C 1.14668(18) 0.34108(18) 0.82883(10) 0.0244(4) Uani 1 1 d . . . . .
H13 H 1.186179 0.340897 0.785007 0.029 Uiso 1 1 calc R . . . .
C14 C 1.18828(19) 0.26568(19) 0.88004(11) 0.0289(5) Uani 1 1 d . . . . .
H14 H 1.255766 0.215502 0.870620 0.035 Uiso 1 1 calc R . . . .
C15 C 1.1300(2) 0.26419(19) 0.94561(11) 0.0280(5) Uani 1 1 d . . . . .
H15 H 1.156519 0.212024 0.979813 0.034 Uiso 1 1 calc R . . . .
C16 C 1.0319(2) 0.34148(19) 0.95944(11) 0.0277(5) Uani 1 1 d . . . . .
H16 H 0.993427 0.341982 1.003546 0.033 Uiso 1 1 calc R . . . .
C17 C 0.99047(18) 0.41796(17) 0.90828(10) 0.0229(4) Uani 1 1 d . . . . .
H17 H 0.925045 0.469791 0.918457 0.028 Uiso 1 1 calc R . . . .
C18 C 0.98821(17) 0.70747(17) 0.80035(10) 0.0204(4) Uani 1 1 d . . . . .
C19 C 0.9827(2) 0.74344(19) 0.72238(10) 0.0272(5) Uani 1 1 d . . . . .
H19A H 1.025157 0.687168 0.694259 0.041 Uiso 1 1 calc GR . . . .
H19B H 1.026091 0.815037 0.717104 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.893301 0.750604 0.707075 0.041 Uiso 1 1 calc GR . . . .
C20 C 1.12853(17) 0.70141(18) 0.82865(11) 0.0234(4) Uani 1 1 d . . . . .
H20A H 1.167974 0.775117 0.825848 0.035 Uiso 1 1 calc GR . . . .
H20B H 1.177145 0.648551 0.800928 0.035 Uiso 1 1 calc GR . . . .
H20C H 1.128613 0.676756 0.876966 0.035 Uiso 1 1 calc GR . . . .
C21 C 0.9172(2) 0.79471(18) 0.84438(11) 0.0263(4) Uani 1 1 d . . . . .
H21A H 0.959464 0.867014 0.840150 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.918742 0.771471 0.892970 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.828402 0.800827 0.827868 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.57388(17) 0.57549(16) 0.78964(10) 0.0197(4) Uani 1 1 d . . . . .
C23 C 0.59565(17) 0.59869(17) 0.85958(10) 0.0192(4) Uani 1 1 d . . . . .
C24 C 0.50948(18) 0.61725(17) 0.91919(10) 0.0197(4) Uani 1 1 d . . . . .
C25 C 0.54533(19) 0.69301(18) 0.97269(10) 0.0239(4) Uani 1 1 d . . . . .
H25 H 0.625511 0.729744 0.971262 0.029 Uiso 1 1 calc R . . . .
C26 C 0.4623(2) 0.71361(19) 1.02768(10) 0.0274(5) Uani 1 1 d . . . . .
H26 H 0.485074 0.766591 1.062130 0.033 Uiso 1 1 calc R . . . .
C27 C 0.3447(2) 0.6557(2) 1.03192(11) 0.0285(5) Uani 1 1 d . . . . .
H27 H 0.289933 0.668706 1.069694 0.034 Uiso 1 1 calc R . . . .
C28 C 0.30853(19) 0.57762(19) 0.97926(10) 0.0258(5) Uani 1 1 d . . . . .
H28 H 0.230188 0.538226 0.981917 0.031 Uiso 1 1 calc R . . . .
C29 C 0.39109(18) 0.55993(18) 0.92320(10) 0.0229(4) Uani 1 1 d . . . . .
H29 H 0.367111 0.509059 0.887743 0.028 Uiso 1 1 calc R . . . .
C30 C 0.45065(18) 0.55460(17) 0.75600(9) 0.0202(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.391(2) . ?
O1 C23 1.363(2) . ?
O2 C5 1.373(2) . ?
O2 C6 1.433(3) . ?
O3 C6 1.421(3) . ?
O3 C7 1.377(2) . ?
N1 C1 1.382(2) . ?
N1 C11 1.478(2) . ?
N1 C18 1.504(2) . ?
N2 C30 1.145(2) . ?
C1 C2 1.357(3) . ?
C2 C3 1.467(2) . ?
C2 C22 1.443(2) . ?
C3 C4 1.407(3) . ?
C3 C9 1.403(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(3) . ?
C5 C7 1.395(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.357(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(3) . ?
C9 C10 1.508(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.536(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.524(3) . ?
C12 C13 1.399(3) . ?
C12 C17 1.391(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.536(3) . ?
C18 C20 1.528(2) . ?
C18 C21 1.518(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.367(3) . ?
C22 C30 1.426(3) . ?
C23 C24 1.462(2) . ?
C24 C25 1.395(3) . ?
C24 C29 1.393(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.402(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(3) . ?
C29 H29 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
C23 O1 C1 107.73(14) . . ?
C5 O2 C6 104.74(16) . . ?
C7 O3 C6 105.74(16) . . ?
C1 N1 C11 117.23(15) . . ?
C1 N1 C18 116.96(15) . . ?
C11 N1 C18 117.43(14) . . ?
N1 C1 O1 117.19(16) . . ?
C2 C1 O1 109.63(15) . . ?
C2 C1 N1 133.13(17) . . ?
C1 C2 C3 123.46(17) . . ?
C1 C2 C22 106.13(16) . . ?
C22 C2 C3 130.37(17) . . ?
C4 C3 C2 120.97(17) . . ?
C9 C3 C2 117.03(17) . . ?
C9 C3 C4 121.99(17) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 C3 116.45(18) . . ?
C5 C4 H4 121.8 . . ?
O2 C5 C4 128.19(19) . . ?
O2 C5 C7 110.41(17) . . ?
C4 C5 C7 121.39(18) . . ?
O2 C6 H6A 109.9 . . ?
O2 C6 H6B 109.9 . . ?
O3 C6 O2 108.78(17) . . ?
O3 C6 H6A 109.9 . . ?
O3 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O3 C7 C5 108.89(17) . . ?
C8 C7 O3 128.49(19) . . ?
C8 C7 C5 122.53(17) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 117.92(18) . . ?
C9 C8 H8 121.0 . . ?
C3 C9 C8 119.66(17) . . ?
C3 C9 C10 119.90(16) . . ?
C8 C9 C10 120.24(17) . . ?
C9 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C9 C10 C11 116.58(16) . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
N1 C11 C10 113.56(15) . . ?
N1 C11 H11 107.6 . . ?
N1 C11 C12 112.05(15) . . ?
C10 C11 H11 107.6 . . ?
C12 C11 C10 108.26(16) . . ?
C12 C11 H11 107.6 . . ?
C13 C12 C11 120.40(16) . . ?
C17 C12 C11 121.16(17) . . ?
C17 C12 C13 118.28(18) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.98(18) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.37(19) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.10(19) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.68(18) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.55(18) . . ?
C16 C17 H17 119.7 . . ?
N1 C18 C19 110.76(15) . . ?
N1 C18 C20 109.10(15) . . ?
N1 C18 C21 108.64(14) . . ?
C20 C18 C19 111.62(15) . . ?
C21 C18 C19 109.34(17) . . ?
C21 C18 C20 107.27(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C2 107.20(16) . . ?
C23 C22 C30 126.54(17) . . ?
C30 C22 C2 126.22(17) . . ?
O1 C23 C22 109.29(15) . . ?
O1 C23 C24 117.25(16) . . ?
C22 C23 C24 133.43(17) . . ?
C25 C24 C23 120.10(17) . . ?
C29 C24 C23 120.59(17) . . ?
C29 C24 C25 119.32(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.20(18) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.38(19) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.01(17) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.11(19) . . ?
C29 C28 H28 120.4 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 120.93(19) . . ?
C28 C29 H29 119.5 . . ?
N2 C30 C22 177.1(2) . . ?

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
O1 C1 C2 C3 -178.74(17) . . . . ?
O1 C1 C2 C22 -0.6(2) . . . . ?
O1 C23 C24 C25 31.5(3) . . . . ?
O1 C23 C24 C29 -148.60(18) . . . . ?
O2 C5 C7 O3 -1.0(2) . . . . ?
O2 C5 C7 C8 -177.81(19) . . . . ?
O3 C7 C8 C9 -176.0(2) . . . . ?
N1 C1 C2 C3 -1.6(4) . . . . ?
N1 C1 C2 C22 176.6(2) . . . . ?
N1 C11 C12 C13 -159.29(17) . . . . ?
N1 C11 C12 C17 25.3(2) . . . . ?
C1 O1 C23 C22 0.7(2) . . . . ?
C1 O1 C23 C24 -177.72(16) . . . . ?
C1 N1 C11 C10 20.3(2) . . . . ?
C1 N1 C11 C12 -102.73(18) . . . . ?
C1 N1 C18 C19 -76.4(2) . . . . ?
C1 N1 C18 C20 160.35(16) . . . . ?
C1 N1 C18 C21 43.7(2) . . . . ?
C1 C2 C3 C4 -139.0(2) . . . . ?
C1 C2 C3 C9 40.1(3) . . . . ?
C1 C2 C22 C23 1.0(2) . . . . ?
C1 C2 C22 C30 -177.14(19) . . . . ?
C2 C3 C4 C5 179.59(18) . . . . ?
C2 C3 C9 C8 -177.64(17) . . . . ?
C2 C3 C9 C10 7.5(3) . . . . ?
C2 C22 C23 O1 -1.0(2) . . . . ?
C2 C22 C23 C24 177.0(2) . . . . ?
C3 C2 C22 C23 179.0(2) . . . . ?
C3 C2 C22 C30 0.9(3) . . . . ?
C3 C4 C5 O2 177.6(2) . . . . ?
C3 C4 C5 C7 -2.2(3) . . . . ?
C3 C9 C10 C11 -74.7(2) . . . . ?
C4 C3 C9 C8 1.5(3) . . . . ?
C4 C3 C9 C10 -173.40(18) . . . . ?
C4 C5 C7 O3 178.76(18) . . . . ?
C4 C5 C7 C8 2.0(3) . . . . ?
C5 O2 C6 O3 11.3(3) . . . . ?
C5 C7 C8 C9 0.1(3) . . . . ?
C6 O2 C5 C4 173.9(2) . . . . ?
C6 O2 C5 C7 -6.3(2) . . . . ?
C6 O3 C7 C5 8.0(2) . . . . ?
C6 O3 C7 C8 -175.4(2) . . . . ?
C7 O3 C6 O2 -12.0(3) . . . . ?
C7 C8 C9 C3 -1.8(3) . . . . ?
C7 C8 C9 C10 173.13(19) . . . . ?
C8 C9 C10 C11 110.4(2) . . . . ?
C9 C3 C4 C5 0.5(3) . . . . ?
C9 C10 C11 N1 53.6(2) . . . . ?
C9 C10 C11 C12 178.69(15) . . . . ?
C10 C11 C12 C13 74.7(2) . . . . ?
C10 C11 C12 C17 -100.7(2) . . . . ?
C11 N1 C1 O1 123.53(17) . . . . ?
C11 N1 C1 C2 -53.5(3) . . . . ?
C11 N1 C18 C19 71.0(2) . . . . ?
C11 N1 C18 C20 -52.3(2) . . . . ?
C11 N1 C18 C21 -168.91(15) . . . . ?
C11 C12 C13 C14 -174.20(18) . . . . ?
C11 C12 C17 C16 173.69(19) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C12 C17 C16 -1.8(3) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C15 C16 C17 C12 0.6(3) . . . . ?
C17 C12 C13 C14 1.3(3) . . . . ?
C18 N1 C1 O1 -89.0(2) . . . . ?
C18 N1 C1 C2 94.0(3) . . . . ?
C18 N1 C11 C10 -126.99(17) . . . . ?
C18 N1 C11 C12 109.97(17) . . . . ?
C22 C2 C3 C4 43.3(3) . . . . ?
C22 C2 C3 C9 -137.6(2) . . . . ?
C22 C23 C24 C25 -146.4(2) . . . . ?
C22 C23 C24 C29 33.5(3) . . . . ?
C23 O1 C1 N1 -177.73(16) . . . . ?
C23 O1 C1 C2 -0.1(2) . . . . ?
C23 C24 C25 C26 177.76(19) . . . . ?
C23 C24 C29 C28 -179.57(18) . . . . ?
C24 C25 C26 C27 2.7(3) . . . . ?
C25 C24 C29 C28 0.3(3) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C24 0.9(3) . . . . ?
C29 C24 C25 C26 -2.2(3) . . . . ?
C30 C22 C23 O1 177.08(18) . . . . ?
C30 C22 C23 C24 -4.9(4) . . . . ?

_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 1.925
_oxdiff_exptl_absorpt_empirical_full_min 0.603
####################################################################### 
# 
# 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_k11012-jjw-a
_database_code_depnum_ccdc_archive 'CCDC 2277748'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-12-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H28 N2 O'
_chemical_formula_sum            'C33 H28 N2 O'
_chemical_formula_weight         468.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.0365(3)
_cell_length_b                   8.1410(2)
_cell_length_c                   19.0830(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.993(2)
_cell_angle_gamma                90
_cell_volume                     2485.30(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36041
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9310
_cell_measurement_theta_min      2.1320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64108
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  43.00   0.50   17.21    --   10.60 -52.00  93.00  244
  2  ω    -22.00 100.00   0.50   17.21    --   10.60  52.00-121.00  244
  3  ω    -43.00  78.00   0.50   17.21    --  -10.90  52.00-121.00  242
  4  ω   -100.00  21.00   0.50   17.21    --  -10.90 -52.00  93.00  242
  5  ω    -27.00 100.00   0.50   17.21    --   10.60  38.00  30.00  254
  6  ω    -79.00  41.00   0.50   17.21    --   10.60 -57.00   0.00  240
  7  ω    -79.00  48.00   0.50   17.21    --   10.60 -38.00 -90.00  254
  8  ω    -20.00 100.00   0.50   17.21    --   10.60  57.00  30.00  240
  9  ω    -20.00 100.00   0.50   17.21    --   10.60  57.00 -30.00  240
 10  ω    -36.00  79.00   0.50   17.21    --  -10.90  77.00-180.00  230
 11  ω    -79.00  38.00   0.50   17.21    --   10.60 -82.00 -90.00  234
 12  ω    -79.00  41.00   0.50   17.21    --   10.60 -57.00  60.00  240
 13  ω    -17.00  75.00   0.50   17.21    --   10.60  82.00-150.00  184
 14  ω    -17.00 100.00   0.50   17.21    --   10.60  82.00  90.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130645000
_diffrn_orient_matrix_UB_12      0.0618481000
_diffrn_orient_matrix_UB_13      0.0230397000
_diffrn_orient_matrix_UB_21      -0.0419164000
_diffrn_orient_matrix_UB_22      -0.0274168000
_diffrn_orient_matrix_UB_23      -0.0056026000
_diffrn_orient_matrix_UB_31      0.0062100000
_diffrn_orient_matrix_UB_32      -0.0548589000
_diffrn_orient_matrix_UB_33      0.0287463000
_diffrn_oxdiff_digest_frames     
;
013982bbbe88c05d112f305ca8feea37e3000256f32
;
_diffrn_oxdiff_digest_hkl        
;
016ef2ae9f547d042858e76c1a6275f65bc82e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3919
_reflns_number_total             4377
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_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         0.296
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     1056
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      0.980
_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)+(0.0514P)²+0.8712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim N1 \\sim N2 \\sim O1: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
3.d Idealised Me refined as rotating group:
 C22(H22C,H22A,H22B), C23(H23A,H23C,H23B), C24(H24B,H24A,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
O1 O 0.63234(5) 0.77167(11) 0.37493(5) 0.0240(2) Uani 1 1 d . U . . .
N1 N 0.76654(6) 0.75276(13) 0.43313(6) 0.0218(2) Uani 1 1 d . U . . .
N2 N 0.41370(8) 0.7365(2) 0.53009(7) 0.0477(4) Uani 1 1 d . U . . .
C1 C 0.68074(8) 0.75369(16) 0.43778(7) 0.0224(3) Uani 1 1 d . U . . .
C2 C 0.63085(8) 0.73977(16) 0.49189(7) 0.0244(3) Uani 1 1 d . U . . .
C3 C 0.66378(8) 0.71627(16) 0.56507(7) 0.0251(3) Uani 1 1 d . U . . .
C4 C 0.63284(9) 0.80215(17) 0.62087(7) 0.0295(3) Uani 1 1 d . U . . .
H4 H 0.586018 0.868860 0.613189 0.035 Uiso 1 1 calc R . . . .
C5 C 0.67170(10) 0.78834(18) 0.68772(8) 0.0334(3) Uani 1 1 d . U . . .
H5 H 0.651014 0.845561 0.724961 0.040 Uiso 1 1 calc R . . . .
C6 C 0.74123(10) 0.68939(18) 0.69890(8) 0.0340(3) Uani 1 1 d . U . . .
H6 H 0.768200 0.682497 0.743549 0.041 Uiso 1 1 calc R . . . .
C7 C 0.77121(9) 0.60017(17) 0.64409(7) 0.0306(3) Uani 1 1 d . U . . .
H7 H 0.817626 0.532704 0.652504 0.037 Uiso 1 1 calc R . . . .
C8 C 0.73254(8) 0.61047(16) 0.57655(7) 0.0257(3) Uani 1 1 d . U . . .
C9 C 0.76366(9) 0.51269(16) 0.51640(7) 0.0267(3) Uani 1 1 d . U . . .
H9A H 0.716111 0.465033 0.489495 0.032 Uiso 1 1 calc R . . . .
H9B H 0.798254 0.423196 0.535299 0.032 Uiso 1 1 calc R . . . .
C10 C 0.81438(8) 0.61551(16) 0.46704(7) 0.0229(3) Uani 1 1 d . U . . .
H10 H 0.860042 0.665504 0.496488 0.028 Uiso 1 1 calc R . . . .
C11 C 0.85538(8) 0.50761(16) 0.41385(7) 0.0237(3) Uani 1 1 d . U . . .
C12 C 0.82985(8) 0.50208(16) 0.34430(7) 0.0251(3) Uani 1 1 d . U . . .
H12 H 0.784060 0.564583 0.327819 0.030 Uiso 1 1 calc R . . . .
C13 C 0.87184(8) 0.40234(16) 0.29594(7) 0.0245(3) Uani 1 1 d . U . . .
C14 C 0.84634(9) 0.39754(17) 0.22341(7) 0.0291(3) Uani 1 1 d . U . . .
H14 H 0.800708 0.459492 0.206155 0.035 Uiso 1 1 calc R . . . .
C15 C 0.88850(9) 0.30227(17) 0.17866(8) 0.0322(3) Uani 1 1 d . U . . .
H15 H 0.871125 0.299773 0.131151 0.039 Uiso 1 1 calc R . . . .
C16 C 0.95796(10) 0.20778(18) 0.20365(8) 0.0346(4) Uani 1 1 d . U . . .
H16 H 0.985870 0.143045 0.172650 0.042 Uiso 1 1 calc R . . . .
C17 C 0.98429(9) 0.21091(17) 0.27280(8) 0.0323(3) Uani 1 1 d . U . . .
H17 H 1.030338 0.148529 0.288789 0.039 Uiso 1 1 calc R . . . .
C18 C 0.94205(8) 0.30890(16) 0.32120(8) 0.0269(3) Uani 1 1 d . U . . .
C19 C 0.96742(8) 0.31534(17) 0.39346(8) 0.0285(3) Uani 1 1 d . U . . .
H19 H 1.013515 0.254716 0.410750 0.034 Uiso 1 1 calc R . . . .
C20 C 0.92502(8) 0.40957(16) 0.43822(8) 0.0270(3) Uani 1 1 d . U . . .
H20 H 0.942013 0.409778 0.485825 0.032 Uiso 1 1 calc R . . . .
C21 C 0.80989(8) 0.91706(16) 0.43495(7) 0.0232(3) Uani 1 1 d . U . . .
C22 C 0.82029(9) 0.98554(17) 0.50991(7) 0.0307(3) Uani 1 1 d . U . . .
H22C H 0.851740 0.909182 0.539585 0.046 Uiso 1 1 calc GR . . . .
H22A H 0.766234 1.001762 0.527468 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.849410 1.088542 0.509615 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.75805(9) 1.03862(17) 0.38944(7) 0.0280(3) Uani 1 1 d . U . . .
H23A H 0.748940 0.995479 0.342716 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.787373 1.141223 0.387916 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.705204 1.055692 0.409037 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.89495(8) 0.89653(17) 0.40452(8) 0.0303(3) Uani 1 1 d . U . . .
H24B H 0.922330 1.001269 0.403361 0.045 Uiso 1 1 calc GR . . . .
H24A H 0.887262 0.853328 0.357707 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.928693 0.822113 0.433377 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.54628(8) 0.75115(17) 0.46135(7) 0.0258(3) Uani 1 1 d . U . . .
C26 C 0.55040(8) 0.77161(16) 0.39058(7) 0.0247(3) Uani 1 1 d . U . . .
C27 C 0.48841(8) 0.78922(16) 0.33121(7) 0.0251(3) Uani 1 1 d . U . . .
C28 C 0.40883(8) 0.71973(17) 0.33330(8) 0.0291(3) Uani 1 1 d . U . . .
H28 H 0.393902 0.666542 0.373702 0.035 Uiso 1 1 calc R . . . .
C29 C 0.35232(9) 0.73014(17) 0.27525(8) 0.0320(3) Uani 1 1 d . U . . .
H29 H 0.299221 0.685015 0.276936 0.038 Uiso 1 1 calc R . . . .
C30 C 0.37456(9) 0.80754(17) 0.21463(8) 0.0317(3) Uani 1 1 d . U . . .
H30 H 0.336766 0.812396 0.175441 0.038 Uiso 1 1 calc R . . . .
C31 C 0.45285(9) 0.87755(17) 0.21232(8) 0.0308(3) Uani 1 1 d . U . . .
H31 H 0.467544 0.929865 0.171646 0.037 Uiso 1 1 calc R . . . .
C32 C 0.50951(8) 0.86994(17) 0.27050(7) 0.0275(3) Uani 1 1 d . U . . .
H32 H 0.561772 0.918848 0.269027 0.033 Uiso 1 1 calc R . . . .
C33 C 0.47209(9) 0.74380(19) 0.49883(8) 0.0323(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3902(16) . ?
O1 C26 1.3678(15) . ?
N1 C1 1.3850(16) . ?
N1 C10 1.4787(16) . ?
N1 C21 1.5067(16) . ?
N2 C33 1.1463(19) . ?
C1 C2 1.3544(19) . ?
C2 C3 1.4708(19) . ?
C2 C25 1.4414(19) . ?
C3 C4 1.394(2) . ?
C3 C8 1.404(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.3934(19) . ?
C8 C9 1.5101(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5350(18) . ?
C10 H10 0.9800 . ?
C10 C11 1.5254(18) . ?
C11 C12 1.3622(19) . ?
C11 C20 1.4242(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.4321(19) . ?
C13 C14 1.4161(19) . ?
C13 C18 1.4153(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.409(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.427(2) . ?
C18 C19 1.411(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.3643(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.5336(19) . ?
C21 C23 1.5244(18) . ?
C21 C24 1.5284(18) . ?
C22 H22C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23C 0.9600 . ?
C23 H23B 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.367(2) . ?
C25 C33 1.4314(19) . ?
C26 C27 1.4614(19) . ?
C27 C28 1.3990(19) . ?
C27 C32 1.394(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(2) . ?
C32 H32 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
C26 O1 C1 107.38(10) . . ?
C1 N1 C10 117.61(10) . . ?
C1 N1 C21 116.91(10) . . ?
C10 N1 C21 115.87(10) . . ?
N1 C1 O1 116.28(11) . . ?
C2 C1 O1 110.03(11) . . ?
C2 C1 N1 133.68(12) . . ?
C1 C2 C3 122.87(12) . . ?
C1 C2 C25 105.99(12) . . ?
C25 C2 C3 131.13(12) . . ?
C4 C3 C2 122.47(13) . . ?
C4 C3 C8 120.40(13) . . ?
C8 C3 C2 117.00(12) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.12(14) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.78(14) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.53(14) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.72(14) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C9 120.15(12) . . ?
C7 C8 C3 118.38(12) . . ?
C7 C8 C9 121.47(12) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.35(11) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1 C10 C9 113.56(10) . . ?
N1 C10 H10 106.3 . . ?
N1 C10 C11 112.24(10) . . ?
C9 C10 H10 106.3 . . ?
C11 C10 C9 111.45(10) . . ?
C11 C10 H10 106.3 . . ?
C12 C11 C10 123.58(12) . . ?
C12 C11 C20 118.38(12) . . ?
C20 C11 C10 118.03(12) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.58(12) . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 121.92(12) . . ?
C18 C13 C12 118.94(12) . . ?
C18 C13 C14 119.12(12) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.31(13) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.80(14) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.25(13) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.68(13) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 118.84(13) . . ?
C19 C18 C13 118.76(12) . . ?
C19 C18 C17 122.40(13) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.69(12) . . ?
C20 C19 H19 119.7 . . ?
C11 C20 H20 119.2 . . ?
C19 C20 C11 121.62(13) . . ?
C19 C20 H20 119.2 . . ?
N1 C21 C22 111.36(10) . . ?
N1 C21 C23 109.31(10) . . ?
N1 C21 C24 108.46(10) . . ?
C23 C21 C22 108.36(11) . . ?
C23 C21 C24 108.68(11) . . ?
C24 C21 C22 110.62(11) . . ?
C21 C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22C C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24B C24 H24A 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
C26 C25 C2 107.37(12) . . ?
C26 C25 C33 126.71(13) . . ?
C33 C25 C2 125.92(13) . . ?
O1 C26 C27 116.27(11) . . ?
C25 C26 O1 109.21(12) . . ?
C25 C26 C27 134.50(12) . . ?
C28 C27 C26 120.71(13) . . ?
C32 C27 C26 119.95(12) . . ?
C32 C27 C28 119.28(13) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.00(14) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.25(13) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.08(13) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.15(14) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.21(13) . . ?
C31 C32 H32 119.9 . . ?
N2 C33 C25 178.49(17) . . ?

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
O1 C1 C2 C3 178.89(11) . . . . ?
O1 C1 C2 C25 -0.54(15) . . . . ?
O1 C26 C27 C28 150.73(12) . . . . ?
O1 C26 C27 C32 -26.52(18) . . . . ?
N1 C1 C2 C3 -0.8(2) . . . . ?
N1 C1 C2 C25 179.80(14) . . . . ?
N1 C10 C11 C12 -20.50(17) . . . . ?
N1 C10 C11 C20 158.40(11) . . . . ?
C1 O1 C26 C25 -1.07(14) . . . . ?
C1 O1 C26 C27 -179.95(11) . . . . ?
C1 N1 C10 C9 -12.54(16) . . . . ?
C1 N1 C10 C11 114.99(12) . . . . ?
C1 N1 C21 C22 77.30(14) . . . . ?
C1 N1 C21 C23 -42.40(15) . . . . ?
C1 N1 C21 C24 -160.74(11) . . . . ?
C1 C2 C3 C4 136.00(14) . . . . ?
C1 C2 C3 C8 -39.76(18) . . . . ?
C1 C2 C25 C26 -0.12(15) . . . . ?
C1 C2 C25 C33 -179.58(13) . . . . ?
C2 C3 C4 C5 -173.24(12) . . . . ?
C2 C3 C8 C7 172.73(12) . . . . ?
C2 C3 C8 C9 -6.55(18) . . . . ?
C2 C25 C26 O1 0.74(15) . . . . ?
C2 C25 C26 C27 179.34(14) . . . . ?
C3 C2 C25 C26 -179.48(13) . . . . ?
C3 C2 C25 C33 1.1(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C3 C8 C9 C10 76.50(15) . . . . ?
C4 C3 C8 C7 -3.12(19) . . . . ?
C4 C3 C8 C9 177.60(12) . . . . ?
C4 C5 C6 C7 -1.7(2) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C6 C7 C8 C3 1.5(2) . . . . ?
C6 C7 C8 C9 -179.26(12) . . . . ?
C7 C8 C9 C10 -102.75(14) . . . . ?
C8 C3 C4 C5 2.4(2) . . . . ?
C8 C9 C10 N1 -60.62(15) . . . . ?
C8 C9 C10 C11 171.44(11) . . . . ?
C9 C10 C11 C12 108.15(14) . . . . ?
C9 C10 C11 C20 -72.95(14) . . . . ?
C10 N1 C1 O1 -128.38(12) . . . . ?
C10 N1 C1 C2 51.3(2) . . . . ?
C10 N1 C21 C22 -68.15(14) . . . . ?
C10 N1 C21 C23 172.15(10) . . . . ?
C10 N1 C21 C24 53.80(14) . . . . ?
C10 C11 C12 C13 178.18(11) . . . . ?
C10 C11 C20 C19 -177.07(12) . . . . ?
C11 C12 C13 C14 -179.18(12) . . . . ?
C11 C12 C13 C18 -0.69(19) . . . . ?
C12 C11 C20 C19 1.89(19) . . . . ?
C12 C13 C14 C15 179.27(13) . . . . ?
C12 C13 C18 C17 -179.38(12) . . . . ?
C12 C13 C18 C19 1.00(18) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C13 C18 C19 C20 0.12(19) . . . . ?
C14 C13 C18 C17 -0.84(19) . . . . ?
C14 C13 C18 C19 179.54(12) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C13 0.3(2) . . . . ?
C16 C17 C18 C19 179.93(13) . . . . ?
C17 C18 C19 C20 -179.49(13) . . . . ?
C18 C13 C14 C15 0.78(19) . . . . ?
C18 C19 C20 C11 -1.6(2) . . . . ?
C20 C11 C12 C13 -0.72(18) . . . . ?
C21 N1 C1 O1 86.78(14) . . . . ?
C21 N1 C1 C2 -93.58(18) . . . . ?
C21 N1 C10 C9 132.66(11) . . . . ?
C21 N1 C10 C11 -99.81(12) . . . . ?
C25 C2 C3 C4 -44.7(2) . . . . ?
C25 C2 C3 C8 139.51(15) . . . . ?
C25 C26 C27 C28 -27.8(2) . . . . ?
C25 C26 C27 C32 154.96(15) . . . . ?
C26 O1 C1 N1 -179.27(11) . . . . ?
C26 O1 C1 C2 1.00(14) . . . . ?
C26 C27 C28 C29 -176.63(12) . . . . ?
C26 C27 C32 C31 175.71(12) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C28 C27 C32 C31 -1.6(2) . . . . ?
C28 C29 C30 C31 -1.2(2) . . . . ?
C29 C30 C31 C32 0.3(2) . . . . ?
C30 C31 C32 C27 1.1(2) . . . . ?
C32 C27 C28 C29 0.6(2) . . . . ?
C33 C25 C26 O1 -179.80(13) . . . . ?
C33 C25 C26 C27 -1.2(3) . . . . ?

_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 2.627
_oxdiff_exptl_absorpt_empirical_full_min 0.414
####################################################################### 
# 
# 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_k11007-jjw-b
_database_code_depnum_ccdc_archive 'CCDC 2277741'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-07-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H26 N2 O2)'
_chemical_formula_sum            'C58 H52 N4 O4'
_chemical_formula_weight         869.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.5654(4)
_cell_length_b                   11.0141(2)
_cell_length_c                   23.2460(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.797(2)
_cell_angle_gamma                90
_cell_volume                     4595.73(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27782
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9070
_cell_measurement_theta_min      1.8250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.0
_exptl_crystal_size_min          0.0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50   38.28    --   10.60  82.00  60.00  234
  2  ω    -15.00 100.00   0.50   38.28    --   10.60  77.00-120.00  230
  3  ω    -17.00 100.00   0.50   38.28    --   10.60  82.00-120.00  234
  4  ω    -17.00 100.00   0.50   38.28    --   10.60  82.00-180.00  234
  5  ω    -79.00  36.00   0.50   38.28    --   10.60 -77.00 -90.00  230
  6  ω   -100.00  17.00   0.50   38.28    --  -10.90 -82.00   0.00  234
  7  ω   -100.00  15.00   0.50   38.28    --  -10.90 -77.00  30.00  230
  8  ω    -79.00  38.00   0.50   38.28    --   10.60 -82.00 150.00  234
  9  ω    -79.00 -34.00   0.50   38.28    --   10.60 -77.00  60.00   90
 10  ω    -79.00  38.00   0.50   38.28    --   10.60 -82.00   0.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0389206000
_diffrn_orient_matrix_UB_12      -0.0030565000
_diffrn_orient_matrix_UB_13      0.0028974000
_diffrn_orient_matrix_UB_21      0.0020719000
_diffrn_orient_matrix_UB_22      0.0643013000
_diffrn_orient_matrix_UB_23      0.0010851000
_diffrn_orient_matrix_UB_31      0.0064556000
_diffrn_orient_matrix_UB_32      -0.0019128000
_diffrn_orient_matrix_UB_33      0.0314087000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3661
_reflns_number_total             4039
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.046
_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)+(0.0312P)²+4.9932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C12(H12), C7(H7), C14(H14), C20(H20), C15(H15), C6(H6), C21(H21),
 C23(H23), C22(H22), C4(H4), C5(H5), C8(H8), C13(H13)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_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 0.25536(9) 0.74001(16) 0.41831(8) 0.0830(6) Uani 1 1 d . . . . .
O2 O 0.24196(7) 0.59034(14) 0.30687(6) 0.0638(4) Uani 1 1 d . . . . .
N2 N 0.33419(7) 0.50353(12) 0.37835(6) 0.0313(3) Uani 1 1 d . . . . .
N1 N 0.39822(9) 1.01493(15) 0.35381(8) 0.0528(4) Uani 1 1 d . . . . .
C24 C 0.39016(9) 0.62204(15) 0.49831(7) 0.0383(4) Uani 1 1 d . . . . .
H24 H 0.353085 0.564934 0.497737 0.046 Uiso 1 1 calc R U . . .
C1 C 0.32827(8) 0.81332(15) 0.35655(7) 0.0353(4) Uani 1 1 d . . . . .
C12 C 0.40620(9) 0.76688(16) 0.25788(7) 0.0362(4) Uani 1 1 d . . . . .
H12 H 0.371396 0.829309 0.248913 0.043 Uiso 1 1 calc R U . . .
C25 C 0.30354(8) 0.59378(16) 0.34172(7) 0.0365(4) Uani 1 1 d . . . . .
C18 C 0.41424(8) 0.51304(14) 0.41083(7) 0.0306(3) Uani 1 1 d . . . . .
H18 H 0.424508 0.439331 0.435162 0.037 Uiso 1 1 calc R U . . .
C7 C 0.14126(9) 1.07273(14) 0.30766(8) 0.0381(4) Uani 1 1 d . . . . .
H7 H 0.126951 1.107482 0.269992 0.046 Uiso 1 1 calc R U . . .
C3 C 0.21497(9) 0.92898(15) 0.37473(7) 0.0362(4) Uani 1 1 d . . . . .
C14 C 0.50911(11) 0.66045(17) 0.23733(9) 0.0469(5) Uani 1 1 d . . . . .
H14 H 0.543358 0.650426 0.214672 0.056 Uiso 1 1 calc R U . . .
C20 C 0.48471(9) 0.70351(15) 0.45700(7) 0.0358(4) Uani 1 1 d . . . . .
H20 H 0.512697 0.701117 0.429061 0.043 Uiso 1 1 calc R U . . .
C15 C 0.51142(10) 0.58601(16) 0.28523(8) 0.0420(4) Uani 1 1 d . . . . .
H15 H 0.548131 0.526600 0.294879 0.050 Uiso 1 1 calc R U . . .
C17 C 0.46501(9) 0.50412(14) 0.36871(8) 0.0360(4) Uani 1 1 d . . . . .
H17A H 0.515939 0.504676 0.393054 0.043 Uiso 1 1 calc R U . . .
H17B H 0.456654 0.425044 0.349803 0.043 Uiso 1 1 calc R U . . .
C19 C 0.42995(8) 0.61698(14) 0.45529(7) 0.0300(3) Uani 1 1 d . . . . .
C11 C 0.40800(8) 0.69082(14) 0.30644(7) 0.0306(3) Uani 1 1 d . . . . .
C9 C 0.36748(9) 0.92421(16) 0.35286(8) 0.0389(4) Uani 1 1 d . . . . .
C2 C 0.26506(10) 0.82165(17) 0.38619(8) 0.0458(5) Uani 1 1 d . . . . .
C27 C 0.32934(11) 0.30019(17) 0.42544(10) 0.0559(5) Uani 1 1 d . . . . .
H27A H 0.373547 0.274380 0.414680 0.084 Uiso 1 1 calc R U . . .
H27B H 0.298087 0.231173 0.426375 0.084 Uiso 1 1 calc R U . . .
H27C H 0.342862 0.337537 0.464018 0.084 Uiso 1 1 calc R U . . .
C6 C 0.10839(10) 1.11011(16) 0.35125(10) 0.0494(5) Uani 1 1 d . . . . .
H6 H 0.071994 1.170191 0.343136 0.059 Uiso 1 1 calc R U . . .
C21 C 0.49800(10) 0.79358(17) 0.50011(8) 0.0457(4) Uani 1 1 d . . . . .
H21 H 0.533857 0.852558 0.500125 0.055 Uiso 1 1 calc R U . . .
C29 C 0.21729(10) 0.42751(19) 0.39821(10) 0.0533(5) Uani 1 1 d . . . . .
H29A H 0.230887 0.466274 0.436456 0.080 Uiso 1 1 calc R U . . .
H29B H 0.188114 0.356477 0.400331 0.080 Uiso 1 1 calc R U . . .
H29C H 0.188636 0.482766 0.369336 0.080 Uiso 1 1 calc R U . . .
C10 C 0.34999(8) 0.70623(15) 0.33905(7) 0.0313(3) Uani 1 1 d . . . . .
C23 C 0.40460(11) 0.71023(18) 0.54190(8) 0.0505(5) Uani 1 1 d . . . . .
H23 H 0.377815 0.711449 0.570683 0.061 Uiso 1 1 calc R U . . .
C22 C 0.45864(11) 0.79650(18) 0.54286(9) 0.0524(5) Uani 1 1 d . . . . .
H22 H 0.468422 0.856172 0.572135 0.063 Uiso 1 1 calc R U . . .
C4 C 0.18131(12) 0.9666(2) 0.41821(9) 0.0580(6) Uani 1 1 d . . . . .
H4 H 0.193741 0.929590 0.455410 0.070 Uiso 1 1 calc R U . . .
C16 C 0.46026(8) 0.59681(14) 0.31995(7) 0.0328(4) Uani 1 1 d . . . . .
C28 C 0.27008(16) 0.3294(2) 0.31922(10) 0.0824(9) Uani 1 1 d . . . . .
H28A H 0.240842 0.383053 0.289816 0.124 Uiso 1 1 calc R U . . .
H28B H 0.242662 0.256023 0.320574 0.124 Uiso 1 1 calc R U . . .
H28C H 0.315759 0.310370 0.309045 0.124 Uiso 1 1 calc R U . . .
C5 C 0.12924(13) 1.0589(2) 0.40668(11) 0.0654(6) Uani 1 1 d . . . . .
H5 H 0.108304 1.086271 0.436626 0.078 Uiso 1 1 calc R U . . .
C26 C 0.28753(10) 0.39102(16) 0.37999(8) 0.0411(4) Uani 1 1 d . . . . .
C8 C 0.19557(8) 0.98363(13) 0.31947(7) 0.0310(3) Uani 1 1 d . . . . .
H8 H 0.218956 0.960591 0.290254 0.037 Uiso 1 1 calc R U . . .
C13 C 0.45568(10) 0.75004(17) 0.22312(8) 0.0436(4) Uani 1 1 d . . . . .
H13 H 0.452924 0.799225 0.190110 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.211(2) . ?
O2 C25 1.2213(19) . ?
N2 C25 1.338(2) . ?
N2 C18 1.4889(19) . ?
N2 C26 1.518(2) . ?
N1 C9 1.148(2) . ?
C24 H24 0.9300 . ?
C24 C19 1.388(2) . ?
C24 C23 1.380(3) . ?
C1 C9 1.436(2) . ?
C1 C2 1.508(2) . ?
C1 C10 1.343(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.399(2) . ?
C12 C13 1.382(2) . ?
C25 C10 1.520(2) . ?
C18 H18 0.9800 . ?
C18 C17 1.526(2) . ?
C18 C19 1.520(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.373(3) . ?
C7 C8 1.383(2) . ?
C3 C2 1.486(2) . ?
C3 C4 1.381(2) . ?
C3 C8 1.380(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(3) . ?
C14 C13 1.378(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.387(2) . ?
C20 C21 1.387(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.511(2) . ?
C11 C10 1.477(2) . ?
C11 C16 1.399(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C26 1.517(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.369(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C26 1.524(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.378(3) . ?
C22 H22 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C26 1.525(3) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C13 H13 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
C25 N2 C18 118.53(12) . . ?
C25 N2 C26 118.03(13) . . ?
C18 N2 C26 123.15(12) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C19 121.21(16) . . ?
C9 C1 C2 116.18(15) . . ?
C10 C1 C9 122.22(14) . . ?
C10 C1 C2 121.39(15) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.58(17) . . ?
O2 C25 N2 124.96(16) . . ?
O2 C25 C10 116.30(14) . . ?
N2 C25 C10 118.56(13) . . ?
N2 C18 H18 104.8 . . ?
N2 C18 C17 111.74(13) . . ?
N2 C18 C19 113.02(12) . . ?
C17 C18 H18 104.8 . . ?
C19 C18 H18 104.8 . . ?
C19 C18 C17 116.25(13) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.33(16) . . ?
C8 C7 H7 119.8 . . ?
C4 C3 C2 119.14(16) . . ?
C8 C3 C2 121.10(15) . . ?
C8 C3 C4 119.42(16) . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.52(16) . . ?
C13 C14 H14 120.2 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.42(16) . . ?
C21 C20 H20 119.8 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.08(17) . . ?
C16 C15 H15 119.0 . . ?
C18 C17 H17A 107.2 . . ?
C18 C17 H17B 107.2 . . ?
H17A C17 H17B 106.8 . . ?
C16 C17 C18 120.69(13) . . ?
C16 C17 H17A 107.2 . . ?
C16 C17 H17B 107.2 . . ?
C24 C19 C18 118.38(14) . . ?
C20 C19 C24 118.23(15) . . ?
C20 C19 C18 123.30(14) . . ?
C12 C11 C10 118.36(14) . . ?
C16 C11 C12 119.78(14) . . ?
C16 C11 C10 121.66(14) . . ?
N1 C9 C1 175.18(19) . . ?
O1 C2 C1 119.49(15) . . ?
O1 C2 C3 121.09(15) . . ?
C3 C2 C1 119.41(14) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 119.93(17) . . ?
C5 C6 H6 120.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.61(17) . . ?
C22 C21 H21 119.7 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
C1 C10 C25 119.08(14) . . ?
C1 C10 C11 124.84(14) . . ?
C11 C10 C25 115.04(14) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.09(17) . . ?
C22 C23 H23 120.0 . . ?
C21 C22 C23 119.41(17) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.25(18) . . ?
C5 C4 H4 119.9 . . ?
C15 C16 C17 117.18(15) . . ?
C11 C16 C15 117.86(15) . . ?
C11 C16 C17 124.95(14) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C6 C5 C4 120.12(18) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N2 C26 C29 109.02(14) . . ?
N2 C26 C28 109.13(14) . . ?
C27 C26 N2 111.23(14) . . ?
C27 C26 C29 107.59(15) . . ?
C27 C26 C28 107.54(18) . . ?
C29 C26 C28 112.35(17) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 C7 119.86(15) . . ?
C3 C8 H8 120.1 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.08(17) . . ?
C14 C13 H13 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C25 C10 C1 68.3(2) . . . . ?
O2 C25 C10 C11 -100.66(19) . . . . ?
N2 C25 C10 C1 -116.24(18) . . . . ?
N2 C25 C10 C11 74.81(19) . . . . ?
N2 C18 C17 C16 61.49(18) . . . . ?
N2 C18 C19 C24 55.05(18) . . . . ?
N2 C18 C19 C20 -128.40(15) . . . . ?
C24 C23 C22 C21 -0.1(3) . . . . ?
C12 C11 C10 C1 -46.2(2) . . . . ?
C12 C11 C10 C25 122.04(15) . . . . ?
C12 C11 C16 C15 2.7(2) . . . . ?
C12 C11 C16 C17 -176.16(14) . . . . ?
C25 N2 C18 C17 -68.02(18) . . . . ?
C25 N2 C18 C19 65.36(18) . . . . ?
C25 N2 C26 C27 -177.69(16) . . . . ?
C25 N2 C26 C29 -59.22(19) . . . . ?
C25 N2 C26 C28 63.8(2) . . . . ?
C18 N2 C25 O2 169.92(17) . . . . ?
C18 N2 C25 C10 -5.1(2) . . . . ?
C18 N2 C26 C27 8.5(2) . . . . ?
C18 N2 C26 C29 127.00(16) . . . . ?
C18 N2 C26 C28 -110.0(2) . . . . ?
C18 C17 C16 C15 176.67(14) . . . . ?
C18 C17 C16 C11 -4.4(2) . . . . ?
C7 C6 C5 C4 -2.4(3) . . . . ?
C3 C4 C5 C6 2.8(4) . . . . ?
C14 C15 C16 C17 175.75(15) . . . . ?
C14 C15 C16 C11 -3.2(2) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C15 C14 C13 C12 1.8(3) . . . . ?
C17 C18 C19 C24 -173.78(14) . . . . ?
C17 C18 C19 C20 2.8(2) . . . . ?
C19 C24 C23 C22 0.9(3) . . . . ?
C19 C18 C17 C16 -70.28(19) . . . . ?
C19 C20 C21 C22 1.9(3) . . . . ?
C11 C12 C13 C14 -2.3(2) . . . . ?
C9 C1 C2 O1 -141.2(2) . . . . ?
C9 C1 C2 C3 39.8(2) . . . . ?
C9 C1 C10 C25 -177.25(15) . . . . ?
C9 C1 C10 C11 -9.5(3) . . . . ?
C2 C1 C10 C25 8.2(2) . . . . ?
C2 C1 C10 C11 175.98(15) . . . . ?
C2 C3 C4 C5 -174.0(2) . . . . ?
C2 C3 C8 C7 171.35(15) . . . . ?
C6 C7 C8 C3 2.3(2) . . . . ?
C21 C20 C19 C24 -1.1(2) . . . . ?
C21 C20 C19 C18 -177.67(15) . . . . ?
C10 C1 C2 O1 33.7(3) . . . . ?
C10 C1 C2 C3 -145.33(17) . . . . ?
C10 C11 C16 C15 177.49(14) . . . . ?
C10 C11 C16 C17 -1.4(2) . . . . ?
C23 C24 C19 C18 176.46(16) . . . . ?
C23 C24 C19 C20 -0.3(2) . . . . ?
C4 C3 C2 O1 30.2(3) . . . . ?
C4 C3 C2 C1 -150.83(19) . . . . ?
C4 C3 C8 C7 -1.9(3) . . . . ?
C16 C11 C10 C1 138.99(16) . . . . ?
C16 C11 C10 C25 -52.79(19) . . . . ?
C26 N2 C25 O2 -4.2(3) . . . . ?
C26 N2 C25 C10 -179.20(14) . . . . ?
C26 N2 C18 C17 105.73(16) . . . . ?
C26 N2 C18 C19 -120.89(15) . . . . ?
C8 C7 C6 C5 -0.2(3) . . . . ?
C8 C3 C2 O1 -143.0(2) . . . . ?
C8 C3 C2 C1 35.9(3) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
C13 C12 C11 C10 -175.00(14) . . . . ?
C13 C12 C11 C16 -0.1(2) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?

_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 1.793
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# 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_k11102-jjw-b(nc-en-a5bn)
_database_code_depnum_ccdc_archive 'CCDC 2277756'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2022-02-08
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 Br N2 O2'
_chemical_formula_sum            'C29 H27 Br N2 O2'
_chemical_formula_weight         515.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.9264(3)
_cell_length_b                   10.15909(17)
_cell_length_c                   12.9510(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.3841(15)
_cell_angle_gamma                90
_cell_volume                     2449.37(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12471
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7760
_cell_measurement_theta_min      2.1830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
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    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 100.00   0.50   28.82    --   10.60  19.00  90.00  358
  2  ω    -17.00 100.00   0.50   28.82    --   10.60  82.00 -30.00  234
  3  ω    -17.00  81.00   0.50   28.82    --   10.60  82.00   0.00  196
  4  ω     -7.00 100.00   0.50   28.82    --   10.60  77.00 -60.00  214
  5  ω    -29.00  79.00   0.50   28.82    --  -10.90  82.00-120.00  216
  6  ω    -41.00  36.00   0.50   28.82    --  -10.90  57.00-120.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338148000
_diffrn_orient_matrix_UB_12      0.0067746000
_diffrn_orient_matrix_UB_13      -0.0157537000
_diffrn_orient_matrix_UB_21      -0.0169447000
_diffrn_orient_matrix_UB_22      -0.0053392000
_diffrn_orient_matrix_UB_23      -0.0533440000
_diffrn_orient_matrix_UB_31      -0.0045950000
_diffrn_orient_matrix_UB_32      0.0692861000
_diffrn_orient_matrix_UB_33      -0.0025889000
_diffrn_oxdiff_digest_frames     
;
0166eb1e1496d08222ba5c800ecb359f44000255749
;
_diffrn_oxdiff_digest_hkl        
;
019a4e50c3ba007263fba3d1a1c2e5f244c48b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3797
_reflns_number_total             4314
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_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         0.492
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.036
_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)+(0.0228P)²+3.2494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N2(H2B,H2A)
2.b Ternary CH refined with riding coordinates:
 C10(H10)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C25(H25), C26(H26), C27(H27), C28(H28)
2.e Idealised Me refined as rotating group:
 C18(H18B,H18A,H18C), C19(H19C,H19A,H19B), C20(H20B,H20A,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.31828(2) 0.91299(2) 0.69487(2) 0.01909(8) Uani 1 1 d . . . . .
O1 O 0.27649(7) 0.61312(14) 0.72388(11) 0.0110(3) Uani 1 1 d . . . . .
O2 O 0.47087(8) 0.33889(15) 0.75324(12) 0.0164(4) Uani 1 1 d . . . . .
N1 N 0.19033(9) 0.49112(19) 0.60914(14) 0.0132(4) Uani 1 1 d . . . . .
N2 N 0.50481(10) 0.55180(19) 0.77653(15) 0.0161(4) Uani 1 1 d . . . . .
H2B H 0.493298 0.618015 0.735365 0.019 Uiso 1 1 d GR . . . .
H2A H 0.545877 0.521735 0.767928 0.019 Uiso 1 1 d GR . . . .
C1 C 0.26110(11) 0.5030(2) 0.65989(17) 0.0116(5) Uani 1 1 d . . . . .
C2 C 0.32109(11) 0.4296(2) 0.66151(16) 0.0117(5) Uani 1 1 d . . . . .
C3 C 0.31811(11) 0.3085(2) 0.59839(16) 0.0119(5) Uani 1 1 d . . . . .
C4 C 0.36939(12) 0.2765(2) 0.53738(17) 0.0140(5) Uani 1 1 d . . . . .
H4 H 0.412312 0.323224 0.545930 0.017 Uiso 1 1 calc R . . . .
C5 C 0.35694(13) 0.1759(2) 0.46428(18) 0.0184(5) Uani 1 1 d . . . . .
H5 H 0.390929 0.156999 0.422748 0.022 Uiso 1 1 calc R . . . .
C6 C 0.29411(13) 0.1034(2) 0.45273(18) 0.0195(5) Uani 1 1 d . . . . .
H6 H 0.284913 0.038081 0.401778 0.023 Uiso 1 1 calc R . . . .
C7 C 0.24507(12) 0.1289(2) 0.51762(18) 0.0175(5) Uani 1 1 d . . . . .
H7 H 0.203811 0.077690 0.511804 0.021 Uiso 1 1 calc R . . . .
C8 C 0.25641(12) 0.2296(2) 0.59128(17) 0.0138(5) Uani 1 1 d . . . . .
C9 C 0.20377(12) 0.2541(2) 0.66388(18) 0.0165(5) Uani 1 1 d . . . . .
H9A H 0.230399 0.271161 0.733867 0.020 Uiso 1 1 calc R . . . .
H9B H 0.175599 0.174975 0.667254 0.020 Uiso 1 1 calc R . . . .
C10 C 0.15234(12) 0.3699(2) 0.63058(17) 0.0148(5) Uani 1 1 d . . . . .
H10 H 0.120794 0.344547 0.565055 0.018 Uiso 1 1 calc R . . . .
C11 C 0.10494(11) 0.3894(2) 0.71327(17) 0.0163(5) Uani 1 1 d . . . . .
C12 C 0.05625(12) 0.2918(3) 0.72727(19) 0.0230(6) Uani 1 1 d . . . . .
H12 H 0.051266 0.218438 0.683632 0.028 Uiso 1 1 calc R . . . .
C13 C 0.01493(14) 0.3016(3) 0.8050(2) 0.0302(6) Uani 1 1 d . . . . .
H13 H -0.017124 0.234844 0.813661 0.036 Uiso 1 1 calc R . . . .
C14 C 0.02153(14) 0.4110(3) 0.8696(2) 0.0312(6) Uani 1 1 d . . . . .
H14 H -0.006091 0.418148 0.921901 0.037 Uiso 1 1 calc R . . . .
C15 C 0.06904(13) 0.5090(3) 0.8562(2) 0.0279(6) Uani 1 1 d . . . . .
H15 H 0.073414 0.582644 0.899589 0.033 Uiso 1 1 calc R . . . .
C16 C 0.11074(13) 0.4990(3) 0.77826(19) 0.0217(6) Uani 1 1 d . . . . .
H16 H 0.142629 0.566064 0.769704 0.026 Uiso 1 1 calc R . . . .
C17 C 0.16952(12) 0.5542(2) 0.50292(18) 0.0171(5) Uani 1 1 d . . . . .
C18 C 0.08906(13) 0.5837(3) 0.4846(2) 0.0289(6) Uani 1 1 d . . . . .
H18B H 0.075319 0.628148 0.418557 0.043 Uiso 1 1 calc GR . . . .
H18A H 0.078537 0.638822 0.540072 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.062782 0.502771 0.483483 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.21020(14) 0.6834(3) 0.50197(19) 0.0248(6) Uani 1 1 d . . . . .
H19C H 0.260897 0.666217 0.514171 0.037 Uiso 1 1 calc GR . . . .
H19A H 0.199076 0.740120 0.556151 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.196267 0.725422 0.434982 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.18678(14) 0.4656(3) 0.41504(19) 0.0245(6) Uani 1 1 d . . . . .
H20B H 0.172747 0.509056 0.348685 0.037 Uiso 1 1 calc GR . . . .
H20A H 0.160972 0.384213 0.414688 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.237431 0.448035 0.426681 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.37879(11) 0.4994(2) 0.72802(16) 0.0107(5) Uani 1 1 d . . . . .
C22 C 0.45507(11) 0.4566(2) 0.75329(16) 0.0123(5) Uani 1 1 d . . . . .
C23 C 0.34877(11) 0.6089(2) 0.76359(16) 0.0112(5) Uani 1 1 d . . . . .
C24 C 0.37581(11) 0.7096(2) 0.84220(16) 0.0112(5) Uani 1 1 d . . . . .
C25 C 0.41360(12) 0.6696(2) 0.94010(17) 0.0148(5) Uani 1 1 d . . . . .
H25 H 0.420914 0.580274 0.953564 0.018 Uiso 1 1 calc R . . . .
C26 C 0.44028(12) 0.7595(2) 1.01713(17) 0.0170(5) Uani 1 1 d . . . . .
H26 H 0.465418 0.730830 1.081584 0.020 Uiso 1 1 calc R . . . .
C27 C 0.42939(12) 0.8925(2) 0.99788(18) 0.0174(5) Uani 1 1 d . . . . .
H27 H 0.447414 0.953397 1.049580 0.021 Uiso 1 1 calc R . . . .
C28 C 0.39186(12) 0.9356(2) 0.90218(18) 0.0161(5) Uani 1 1 d . . . . .
H28 H 0.384500 1.025098 0.889399 0.019 Uiso 1 1 calc R . . . .
C29 C 0.36540(11) 0.8443(2) 0.82577(16) 0.0122(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C29 1.900(2) . ?
O1 C1 1.391(3) . ?
O1 C23 1.373(2) . ?
O2 C22 1.232(3) . ?
N1 C1 1.387(3) . ?
N1 C10 1.477(3) . ?
N1 C17 1.504(3) . ?
N2 H2B 0.8616 . ?
N2 H2A 0.8609 . ?
N2 C22 1.346(3) . ?
C1 C2 1.355(3) . ?
C2 C3 1.473(3) . ?
C2 C21 1.448(3) . ?
C3 C4 1.396(3) . ?
C3 C8 1.405(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(3) . ?
C8 C9 1.509(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.538(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.529(3) . ?
C11 C12 1.388(3) . ?
C11 C16 1.388(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.528(3) . ?
C17 C19 1.523(3) . ?
C17 C20 1.532(3) . ?
C18 H18B 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.487(3) . ?
C21 C23 1.367(3) . ?
C23 C24 1.469(3) . ?
C24 C25 1.399(3) . ?
C24 C29 1.394(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(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
C23 O1 C1 106.61(16) . . ?
C1 N1 C10 116.41(18) . . ?
C1 N1 C17 117.87(17) . . ?
C10 N1 C17 118.10(17) . . ?
H2B N2 H2A 109.3 . . ?
C22 N2 H2B 109.5 . . ?
C22 N2 H2A 109.1 . . ?
N1 C1 O1 115.67(18) . . ?
C2 C1 O1 110.37(18) . . ?
C2 C1 N1 134.0(2) . . ?
C1 C2 C3 120.19(19) . . ?
C1 C2 C21 106.26(19) . . ?
C21 C2 C3 133.49(19) . . ?
C4 C3 C2 123.2(2) . . ?
C4 C3 C8 119.0(2) . . ?
C8 C3 C2 117.45(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.5(2) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(2) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C9 120.0(2) . . ?
C7 C8 C3 119.2(2) . . ?
C7 C8 C9 120.8(2) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 114.01(18) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N1 C10 C9 112.67(17) . . ?
N1 C10 H10 107.3 . . ?
N1 C10 C11 112.99(19) . . ?
C9 C10 H10 107.3 . . ?
C11 C10 C9 108.92(18) . . ?
C11 C10 H10 107.3 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C16 118.4(2) . . ?
C16 C11 C10 122.4(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.3(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N1 C17 C18 108.38(18) . . ?
N1 C17 C19 108.98(18) . . ?
N1 C17 C20 111.92(19) . . ?
C18 C17 C20 109.9(2) . . ?
C19 C17 C18 108.7(2) . . ?
C19 C17 C20 108.9(2) . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18B C18 H18A 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19C C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20B C20 H20A 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C2 C21 C22 125.9(2) . . ?
C23 C21 C2 106.50(18) . . ?
C23 C21 C22 127.6(2) . . ?
O2 C22 N2 122.5(2) . . ?
O2 C22 C21 120.7(2) . . ?
N2 C22 C21 116.8(2) . . ?
O1 C23 C24 115.94(18) . . ?
C21 C23 O1 110.23(18) . . ?
C21 C23 C24 133.4(2) . . ?
C25 C24 C23 118.9(2) . . ?
C29 C24 C23 123.79(19) . . ?
C29 C24 C25 117.3(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 Br1 121.83(16) . . ?
C28 C29 Br1 116.34(17) . . ?
C28 C29 C24 121.8(2) . . ?

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
O1 C1 C2 C3 -179.28(18) . . . . ?
O1 C1 C2 C21 -1.9(2) . . . . ?
O1 C23 C24 C25 124.8(2) . . . . ?
O1 C23 C24 C29 -54.4(3) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N1 C1 C2 C21 178.0(2) . . . . ?
N1 C10 C11 C12 168.2(2) . . . . ?
N1 C10 C11 C16 -14.5(3) . . . . ?
C1 O1 C23 C21 -0.9(2) . . . . ?
C1 O1 C23 C24 -174.12(17) . . . . ?
C1 N1 C10 C9 -25.5(3) . . . . ?
C1 N1 C10 C11 98.5(2) . . . . ?
C1 N1 C17 C18 -154.9(2) . . . . ?
C1 N1 C17 C19 -36.7(3) . . . . ?
C1 N1 C17 C20 83.8(2) . . . . ?
C1 C2 C3 C4 134.8(2) . . . . ?
C1 C2 C3 C8 -38.2(3) . . . . ?
C1 C2 C21 C22 -179.9(2) . . . . ?
C1 C2 C21 C23 1.3(2) . . . . ?
C2 C3 C4 C5 -167.3(2) . . . . ?
C2 C3 C8 C7 167.9(2) . . . . ?
C2 C3 C8 C9 -12.6(3) . . . . ?
C2 C21 C22 O2 -27.8(3) . . . . ?
C2 C21 C22 N2 152.7(2) . . . . ?
C2 C21 C23 O1 -0.2(2) . . . . ?
C2 C21 C23 C24 171.4(2) . . . . ?
C3 C2 C21 C22 -3.0(4) . . . . ?
C3 C2 C21 C23 178.2(2) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C3 C8 C9 C10 79.5(3) . . . . ?
C4 C3 C8 C7 -5.3(3) . . . . ?
C4 C3 C8 C9 174.1(2) . . . . ?
C4 C5 C6 C7 -2.5(4) . . . . ?
C5 C6 C7 C8 2.7(4) . . . . ?
C6 C7 C8 C3 1.3(3) . . . . ?
C6 C7 C8 C9 -178.2(2) . . . . ?
C7 C8 C9 C10 -101.1(2) . . . . ?
C8 C3 C4 C5 5.6(3) . . . . ?
C8 C9 C10 N1 -50.6(3) . . . . ?
C8 C9 C10 C11 -176.80(19) . . . . ?
C9 C10 C11 C12 -65.8(3) . . . . ?
C9 C10 C11 C16 111.5(2) . . . . ?
C10 N1 C1 O1 -121.5(2) . . . . ?
C10 N1 C1 C2 58.6(3) . . . . ?
C10 N1 C17 C18 56.6(3) . . . . ?
C10 N1 C17 C19 174.74(18) . . . . ?
C10 N1 C17 C20 -64.7(2) . . . . ?
C10 C11 C12 C13 176.4(2) . . . . ?
C10 C11 C16 C15 -176.5(2) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C11 C16 C15 0.7(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C17 N1 C1 O1 89.4(2) . . . . ?
C17 N1 C1 C2 -90.4(3) . . . . ?
C17 N1 C10 C9 123.5(2) . . . . ?
C17 N1 C10 C11 -112.5(2) . . . . ?
C21 C2 C3 C4 -41.7(4) . . . . ?
C21 C2 C3 C8 145.3(2) . . . . ?
C21 C23 C24 C25 -46.4(3) . . . . ?
C21 C23 C24 C29 134.3(3) . . . . ?
C22 C21 C23 O1 -178.99(19) . . . . ?
C22 C21 C23 C24 -7.4(4) . . . . ?
C23 O1 C1 N1 -178.10(17) . . . . ?
C23 O1 C1 C2 1.8(2) . . . . ?
C23 C21 C22 O2 150.8(2) . . . . ?
C23 C21 C22 N2 -28.8(3) . . . . ?
C23 C24 C25 C26 -180.0(2) . . . . ?
C23 C24 C29 Br1 -3.2(3) . . . . ?
C23 C24 C29 C28 180.0(2) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C24 C29 Br1 177.55(15) . . . . ?
C25 C24 C29 C28 0.7(3) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 Br1 -177.33(16) . . . . ?
C27 C28 C29 C24 -0.4(3) . . . . ?
C29 C24 C25 C26 -0.7(3) . . . . ?

_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 1.237
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_k11104-jjw-c(nc-en-12)
_database_code_depnum_ccdc_archive 'CCDC 2277764'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 N2 O'
_chemical_formula_sum            'C35 H32 N2 O'
_chemical_formula_weight         496.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9969(6)
_cell_length_b                   12.1767(6)
_cell_length_c                   18.3724(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.405(6)
_cell_angle_gamma                90
_cell_volume                     2610.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8272
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8340
_cell_measurement_theta_min      1.8510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28253
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  80.00   0.50   35.33    --   10.60  54.00-148.00  204
  2  ω    -24.00   7.00   0.50   35.33    --   10.60 -54.00  67.00   62
  3  ω     -5.00  27.00   0.50   35.33    --  -10.90  54.00-148.00   64
  4  ω    -45.00 -19.00   0.50   35.33    --  -10.90 -54.00  67.00   52
  5  ω      3.00  29.00   0.50   35.33    --   10.60  77.00 -60.00   52
  6  ω    -12.00 100.00   0.50   35.33    --   10.60  77.00 -90.00  224
  7  ω     -4.00  81.00   0.50   35.33    --   10.60  77.00 120.00  170
  8  ω     68.00  94.00   0.50   35.33    --   10.60  77.00 -60.00   52
  9  ω    -20.00 100.00   0.50   35.33    --   10.60  57.00 -90.00  240
 10  ω     70.00  96.00   0.50   35.33    --   10.60  77.00 -30.00   52
 11  ω    -36.00  76.00   0.50   35.33    --  -10.90  77.00 -30.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0417797000
_diffrn_orient_matrix_UB_12      -0.0160140000
_diffrn_orient_matrix_UB_13      0.0196228000
_diffrn_orient_matrix_UB_21      -0.0031277000
_diffrn_orient_matrix_UB_22      -0.0527423000
_diffrn_orient_matrix_UB_23      -0.0167653000
_diffrn_orient_matrix_UB_31      0.0440730000
_diffrn_orient_matrix_UB_32      -0.0188402000
_diffrn_orient_matrix_UB_33      0.0301314000
_diffrn_oxdiff_digest_frames     
;
0121bf957a523d67ac758c0c07c3b8505700025d594
;
_diffrn_oxdiff_digest_hkl        
;
012fc926fc7b1d9e98f0c7f59199b2b7b1afc7
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3329
_reflns_number_total             4594
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_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         0.423
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.067
_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)+(0.0913P)²+0.6101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim O1: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C19(H19), C28(H28), C30(H30), C32(H32)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_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 0.27324(12) 0.53643(12) 0.56074(8) 0.0243(4) Uani 1 1 d . U . . .
N1 N 0.37024(15) 0.39657(14) 0.63892(10) 0.0240(5) Uani 1 1 d . U . . .
N2 N -0.06292(18) 0.65448(18) 0.63227(12) 0.0411(6) Uani 1 1 d . U . . .
C1 C 0.17420(18) 0.59617(17) 0.55053(13) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.11869(17) 0.56713(18) 0.60484(13) 0.0246(5) Uani 1 1 d . . . . .
C3 C 0.18427(17) 0.48283(18) 0.64979(12) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.27733(18) 0.46640(18) 0.62110(12) 0.0224(5) Uani 1 1 d . . . . .
C5 C 0.15505(18) 0.67613(18) 0.48986(13) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.0665(2) 0.75284(19) 0.48123(14) 0.0318(6) Uani 1 1 d . . . . .
H6 H 0.016829 0.751224 0.513251 0.038 Uiso 1 1 calc R . . . .
C7 C 0.0521(2) 0.83182(19) 0.42497(14) 0.0343(6) Uani 1 1 d . . . . .
H7 H -0.006707 0.883036 0.419815 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1247(2) 0.8342(2) 0.37705(14) 0.0343(6) Uani 1 1 d . . . . .
H8 H 0.116356 0.888261 0.340436 0.041 Uiso 1 1 calc R . . . .
C9 C 0.2101(2) 0.7563(2) 0.38323(15) 0.0367(6) Uani 1 1 d . . . . .
H9 H 0.257306 0.756374 0.349569 0.044 Uiso 1 1 calc R . . . .
C10 C 0.2256(2) 0.6783(2) 0.43932(14) 0.0328(6) Uani 1 1 d . . . . .
H10 H 0.283857 0.626657 0.443415 0.039 Uiso 1 1 calc R . . . .
C11 C 0.01679(19) 0.61544(19) 0.61855(13) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.16512(18) 0.42127(18) 0.71458(13) 0.0231(5) Uani 1 1 d . . . . .
C13 C 0.05846(19) 0.37824(19) 0.71682(13) 0.0281(6) Uani 1 1 d . . . . .
H13 H -0.005389 0.393973 0.678712 0.034 Uiso 1 1 calc R . . . .
C14 C 0.0479(2) 0.31171(19) 0.77623(14) 0.0315(6) Uani 1 1 d . . . . .
H14 H -0.023015 0.281991 0.777581 0.038 Uiso 1 1 calc R . . . .
C15 C 0.1420(2) 0.2897(2) 0.83308(14) 0.0319(6) Uani 1 1 d . . . . .
H15 H 0.134885 0.244311 0.872469 0.038 Uiso 1 1 calc R . . . .
C16 C 0.2477(2) 0.33505(19) 0.83175(13) 0.0293(6) Uani 1 1 d . . . . .
H16 H 0.310503 0.320726 0.870939 0.035 Uiso 1 1 calc R . . . .
C17 C 0.26121(18) 0.40066(18) 0.77366(13) 0.0257(5) Uani 1 1 d . . . . .
C18 C 0.37625(18) 0.45125(19) 0.77186(13) 0.0282(6) Uani 1 1 d . . . . .
H18A H 0.425546 0.448311 0.821784 0.034 Uiso 1 1 calc R . . . .
H18B H 0.364774 0.527956 0.757889 0.034 Uiso 1 1 calc R . . . .
C19 C 0.43677(18) 0.39456(18) 0.71763(12) 0.0245(5) Uani 1 1 d . . . . .
H19 H 0.445545 0.317197 0.732573 0.029 Uiso 1 1 calc R . . . .
C20 C 0.55688(18) 0.43999(18) 0.72455(13) 0.0243(5) Uani 1 1 d . . . . .
C21 C 0.5786(2) 0.5261(2) 0.67992(13) 0.0318(6) Uani 1 1 d . . . . .
H21 H 0.518925 0.555821 0.643790 0.038 Uiso 1 1 calc R . . . .
C22 C 0.6876(2) 0.5675(2) 0.68876(14) 0.0392(7) Uani 1 1 d . . . . .
H22 H 0.700839 0.625460 0.658877 0.047 Uiso 1 1 calc R . . . .
C23 C 0.7789(2) 0.5231(2) 0.74242(14) 0.0363(6) Uani 1 1 d . . . . .
H23 H 0.852560 0.551223 0.748305 0.044 Uiso 1 1 calc R . . . .
C24 C 0.75864(19) 0.4384(2) 0.78579(14) 0.0337(6) Uani 1 1 d . . . . .
H24 H 0.818780 0.408364 0.821497 0.040 Uiso 1 1 calc R . . . .
C25 C 0.64810(18) 0.39602(19) 0.77711(13) 0.0295(6) Uani 1 1 d . . . . .
H25 H 0.635482 0.337707 0.806890 0.035 Uiso 1 1 calc R . . . .
C26 C 0.36238(18) 0.29105(18) 0.59631(12) 0.0233(5) Uani 1 1 d . . . . .
C27 C 0.28420(19) 0.20738(19) 0.62308(14) 0.0285(6) Uani 1 1 d . . . . .
H27A H 0.207810 0.237775 0.616730 0.034 Uiso 1 1 calc R . . . .
H27B H 0.313902 0.191918 0.675815 0.034 Uiso 1 1 calc R . . . .
C28 C 0.27879(19) 0.10036(19) 0.57754(14) 0.0309(6) Uani 1 1 d . . . . .
H28 H 0.229259 0.047306 0.594921 0.037 Uiso 1 1 calc R . . . .
C29 C 0.2312(2) 0.1235(2) 0.49469(14) 0.0328(6) Uani 1 1 d . . . . .
H29A H 0.153924 0.152271 0.486884 0.039 Uiso 1 1 calc R . . . .
H29B H 0.228374 0.056028 0.466302 0.039 Uiso 1 1 calc R . . . .
C30 C 0.3078(2) 0.2070(2) 0.46776(13) 0.0300(6) Uani 1 1 d . . . . .
H30 H 0.276532 0.222556 0.414605 0.036 Uiso 1 1 calc R . . . .
C31 C 0.4283(2) 0.1593(2) 0.47827(14) 0.0343(6) Uani 1 1 d . . . . .
H31A H 0.477298 0.211182 0.460438 0.041 Uiso 1 1 calc R . . . .
H31B H 0.425511 0.092084 0.449555 0.041 Uiso 1 1 calc R . . . .
C32 C 0.47719(19) 0.13536(19) 0.56152(14) 0.0296(6) Uani 1 1 d . . . . .
H32 H 0.554289 0.104252 0.568527 0.036 Uiso 1 1 calc R . . . .
C33 C 0.48287(18) 0.24201(18) 0.60541(14) 0.0276(6) Uani 1 1 d . . . . .
H33A H 0.531628 0.294086 0.587555 0.033 Uiso 1 1 calc R . . . .
H33B H 0.516036 0.228018 0.657946 0.033 Uiso 1 1 calc R . . . .
C34 C 0.3130(2) 0.31374(18) 0.51278(13) 0.0278(6) Uani 1 1 d . . . . .
H34A H 0.236618 0.344462 0.505753 0.033 Uiso 1 1 calc R . . . .
H34B H 0.360734 0.366846 0.494945 0.033 Uiso 1 1 calc R . . . .
C35 C 0.3988(2) 0.05298(19) 0.58868(15) 0.0331(6) Uani 1 1 d . . . . .
H35A H 0.395929 -0.015103 0.560898 0.040 Uiso 1 1 calc R . . . .
H35B H 0.429257 0.037007 0.641264 0.040 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 1.368(2) . ?
O1 C4 1.391(3) . ?
N1 C4 1.380(3) . ?
N1 C19 1.481(3) . ?
N1 C26 1.496(3) . ?
N2 C11 1.147(3) . ?
C1 C2 1.368(3) . ?
C1 C5 1.458(3) . ?
C2 C3 1.433(3) . ?
C2 C11 1.431(3) . ?
C3 C4 1.355(3) . ?
C3 C12 1.469(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.394(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.375(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.382(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.411(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.375(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.372(3) . ?
C17 C18 1.519(3) . ?
C18 C19 1.527(3) . ?
C19 C20 1.521(3) . ?
C20 C21 1.392(3) . ?
C20 C25 1.388(3) . ?
C21 C22 1.376(3) . ?
C22 C23 1.401(3) . ?
C23 C24 1.360(3) . ?
C24 C25 1.397(3) . ?
C26 C27 1.541(3) . ?
C26 C33 1.537(3) . ?
C26 C34 1.537(3) . ?
C27 C28 1.542(3) . ?
C28 C29 1.523(3) . ?
C28 C35 1.520(3) . ?
C29 C30 1.527(3) . ?
C30 C31 1.529(3) . ?
C30 C34 1.534(3) . ?
C31 C32 1.534(3) . ?
C32 C33 1.522(3) . ?
C32 C35 1.536(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
C1 O1 C4 107.71(16) . . ?
C4 N1 C19 117.69(17) . . ?
C4 N1 C26 117.11(17) . . ?
C19 N1 C26 116.80(16) . . ?
O1 C1 C5 115.97(18) . . ?
C2 C1 O1 108.45(19) . . ?
C2 C1 C5 135.49(19) . . ?
C1 C2 C3 108.08(18) . . ?
C1 C2 C11 127.0(2) . . ?
C11 C2 C3 124.8(2) . . ?
C2 C3 C12 131.63(19) . . ?
C4 C3 C2 105.86(19) . . ?
C4 C3 C12 122.5(2) . . ?
N1 C4 O1 116.38(17) . . ?
C3 C4 O1 109.85(18) . . ?
C3 C4 N1 133.8(2) . . ?
C6 C5 C1 121.0(2) . . ?
C10 C5 C1 120.6(2) . . ?
C10 C5 C6 118.4(2) . . ?
C7 C6 C5 120.5(2) . . ?
C8 C7 C6 120.1(2) . . ?
C7 C8 C9 120.1(2) . . ?
C8 C9 C10 120.1(2) . . ?
C9 C10 C5 120.8(2) . . ?
N2 C11 C2 177.5(3) . . ?
C13 C12 C3 122.2(2) . . ?
C13 C12 C17 120.2(2) . . ?
C17 C12 C3 117.44(19) . . ?
C14 C13 C12 119.7(2) . . ?
C15 C14 C13 120.1(2) . . ?
C14 C15 C16 120.1(2) . . ?
C17 C16 C15 121.2(2) . . ?
C12 C17 C18 119.7(2) . . ?
C16 C17 C12 118.6(2) . . ?
C16 C17 C18 121.6(2) . . ?
C17 C18 C19 113.75(19) . . ?
N1 C19 C18 113.54(18) . . ?
N1 C19 C20 111.18(17) . . ?
C20 C19 C18 111.44(18) . . ?
C21 C20 C19 121.9(2) . . ?
C25 C20 C19 119.8(2) . . ?
C25 C20 C21 118.3(2) . . ?
C22 C21 C20 120.6(2) . . ?
C21 C22 C23 120.5(2) . . ?
C24 C23 C22 119.2(2) . . ?
C23 C24 C25 120.5(2) . . ?
C20 C25 C24 120.8(2) . . ?
N1 C26 C27 111.72(17) . . ?
N1 C26 C33 109.46(17) . . ?
N1 C26 C34 109.33(17) . . ?
C33 C26 C27 109.58(18) . . ?
C34 C26 C27 108.38(18) . . ?
C34 C26 C33 108.29(18) . . ?
C26 C27 C28 109.74(18) . . ?
C29 C28 C27 110.15(19) . . ?
C35 C28 C27 109.17(19) . . ?
C35 C28 C29 109.20(19) . . ?
C28 C29 C30 109.45(19) . . ?
C29 C30 C31 109.2(2) . . ?
C29 C30 C34 109.95(18) . . ?
C31 C30 C34 109.56(19) . . ?
C30 C31 C32 109.26(19) . . ?
C31 C32 C35 109.08(19) . . ?
C33 C32 C31 109.04(19) . . ?
C33 C32 C35 109.92(18) . . ?
C32 C33 C26 110.40(18) . . ?
C30 C34 C26 110.13(18) . . ?
C28 C35 C32 109.91(19) . . ?

_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 2.937
_oxdiff_exptl_absorpt_empirical_full_min 0.439
####################################################################### 
# 
# 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_k11103-jjw-e(nc-en-a5br1)
_database_code_depnum_ccdc_archive 'CCDC 2277761'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 N2 O2'
_chemical_formula_sum            'C29 H26 N2 O2'
_chemical_formula_weight         434.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6050(3)
_cell_length_b                   11.8204(3)
_cell_length_c                   17.9554(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.512(3)
_cell_angle_gamma                90
_cell_volume                     2248.64(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12008
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9560
_cell_measurement_theta_min      2.0530
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24549
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00 100.00   0.50   34.07    --   10.60  35.00  78.00  256
  2  ω    -52.00   9.00   0.50   34.07    --   10.60 -35.00 -78.00  122
  3  ω    -10.00  15.00   0.50   34.07    --  -10.90  35.00  78.00   50
  4  ω    -61.00 -36.00   0.50   34.07    --  -10.90 -35.00 -78.00   50
  5  ω    -68.00  22.00   0.50   34.07    --   10.60 -77.00   0.00  180
  6  ω    -82.00 -38.00   0.50   34.07    --  -10.90 -77.00-180.00   88
  7  ω    -25.00  14.00   0.50   34.07    --  -10.90 -77.00-180.00   78
  8  ω   -100.00 -38.00   0.50   34.07    --  -10.90 -77.00-120.00  124
  9  ω    -25.00  15.00   0.50   34.07    --  -10.90 -77.00-120.00   80
 10  ω    -34.00  66.00   0.50   34.07    --  -10.90  77.00-180.00  200
 11  ω    -31.00  20.00   0.50   34.07    --  -10.90 -57.00-180.00  102
 12  ω    -67.00 -36.00   0.50   34.07    --  -10.90 -57.00-180.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0375233000
_diffrn_orient_matrix_UB_12      0.0409603000
_diffrn_orient_matrix_UB_13      -0.0176380000
_diffrn_orient_matrix_UB_21      -0.0509283000
_diffrn_orient_matrix_UB_22      0.0388579000
_diffrn_orient_matrix_UB_23      0.0000274000
_diffrn_orient_matrix_UB_31      0.0218988000
_diffrn_orient_matrix_UB_32      0.0203871000
_diffrn_orient_matrix_UB_33      0.0353748000
_diffrn_oxdiff_digest_frames     
;
011bc393e9aaf6884fdb3c6beb8efd1cd60002513c1
;
_diffrn_oxdiff_digest_hkl        
;
0181bc8849b8e1c14908eb5c95bdf13c1afa5b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3257
_reflns_number_total             3954
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_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         0.200
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.082
_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)+(0.0526P)²+0.4643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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 0.42877(9) 0.42675(8) 0.68474(5) 0.0202(2) Uani 1 1 d . . . . .
O2 O 0.02179(9) 0.51464(8) 0.59763(5) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.42242(11) 0.45904(10) 0.81459(6) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.16354(11) 0.44801(10) 0.51712(6) 0.0207(3) Uani 1 1 d . . . . .
H2 H 0.105147 0.454702 0.481040 0.025 Uiso 1 1 calc R . . . .
C1 C 0.35805(13) 0.45603(11) 0.74645(8) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.23621(13) 0.47703(12) 0.72449(8) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.14136(14) 0.50203(12) 0.77978(8) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.02337(14) 0.44956(13) 0.77752(9) 0.0272(4) Uani 1 1 d . . . . .
H4 H -0.001312 0.402534 0.736527 0.033 Uiso 1 1 calc R . . . .
C5 C -0.05788(16) 0.46589(15) 0.83493(9) 0.0348(4) Uani 1 1 d . . . . .
H5 H -0.137944 0.429708 0.833467 0.042 Uiso 1 1 calc R . . . .
C6 C -0.02215(16) 0.53510(15) 0.89448(9) 0.0369(4) Uani 1 1 d . . . . .
H6 H -0.077423 0.545640 0.934126 0.044 Uiso 1 1 calc R . . . .
C7 C 0.09390(16) 0.58890(14) 0.89634(9) 0.0312(4) Uani 1 1 d . . . . .
H7 H 0.117191 0.636732 0.937180 0.037 Uiso 1 1 calc R . . . .
C8 C 0.17678(14) 0.57397(12) 0.83936(8) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.30071(14) 0.63682(12) 0.83865(9) 0.0261(4) Uani 1 1 d . . . . .
H9A H 0.298112 0.699990 0.874760 0.031 Uiso 1 1 calc R . . . .
H9B H 0.309052 0.670232 0.788551 0.031 Uiso 1 1 calc R . . . .
C10 C 0.41890(14) 0.56511(12) 0.85761(8) 0.0229(3) Uani 1 1 d . . . . .
H10 H 0.416336 0.543895 0.911438 0.027 Uiso 1 1 calc R . . . .
C11 C 0.53725(14) 0.63608(12) 0.84883(8) 0.0222(3) Uani 1 1 d . . . . .
C12 C 0.56153(15) 0.72923(13) 0.89509(9) 0.0298(4) Uani 1 1 d . . . . .
H12 H 0.506280 0.745269 0.933976 0.036 Uiso 1 1 calc R . . . .
C13 C 0.66450(16) 0.79854(14) 0.88534(9) 0.0333(4) Uani 1 1 d . . . . .
H13 H 0.679686 0.861130 0.917685 0.040 Uiso 1 1 calc R . . . .
C14 C 0.74533(16) 0.77720(14) 0.82882(9) 0.0324(4) Uani 1 1 d . . . . .
H14 H 0.814439 0.826231 0.820882 0.039 Uiso 1 1 calc R . . . .
C15 C 0.72433(16) 0.68355(15) 0.78394(9) 0.0351(4) Uani 1 1 d . . . . .
H15 H 0.780951 0.666826 0.745885 0.042 Uiso 1 1 calc R . . . .
C16 C 0.62143(15) 0.61379(14) 0.79394(8) 0.0292(4) Uani 1 1 d . . . . .
H16 H 0.608477 0.549685 0.762623 0.035 Uiso 1 1 calc R . . . .
C17 C 0.44386(14) 0.35054(12) 0.85672(8) 0.0219(3) Uani 1 1 d . . . . .
C18 C 0.33150(16) 0.32355(15) 0.90406(10) 0.0351(4) Uani 1 1 d . . . . .
H18A H 0.345357 0.250584 0.929014 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.254427 0.319802 0.871992 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.322638 0.382937 0.941554 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.56484(16) 0.36115(14) 0.90553(9) 0.0318(4) Uani 1 1 d . . . . .
H19A H 0.635730 0.378207 0.874156 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.581072 0.289784 0.932030 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.555360 0.422260 0.941744 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.46006(17) 0.25520(13) 0.80149(9) 0.0327(4) Uani 1 1 d . . . . .
H20A H 0.530087 0.272958 0.769618 0.049 Uiso 1 1 calc GR . . . .
H20B H 0.382214 0.246320 0.770583 0.049 Uiso 1 1 calc GR . . . .
H20C H 0.478344 0.184697 0.828575 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.12950(14) 0.47739(11) 0.58737(8) 0.0195(3) Uani 1 1 d . . . . .
C22 C 0.22836(13) 0.46168(11) 0.64476(8) 0.0187(3) Uani 1 1 d . . . . .
C23 C 0.34609(14) 0.42891(11) 0.62489(8) 0.0189(3) Uani 1 1 d . . . . .
C24 C 0.37947(14) 0.39771(11) 0.55176(8) 0.0202(3) Uani 1 1 d . . . . .
C25 C 0.49702(14) 0.35670(12) 0.53129(8) 0.0241(3) Uani 1 1 d . . . . .
H25 H 0.563955 0.349332 0.567895 0.029 Uiso 1 1 calc R . . . .
C26 C 0.51604(15) 0.32721(13) 0.45896(8) 0.0279(4) Uani 1 1 d . . . . .
H26 H 0.595637 0.298618 0.445541 0.034 Uiso 1 1 calc R . . . .
C27 C 0.41830(15) 0.33920(13) 0.40491(8) 0.0284(4) Uani 1 1 d . . . . .
H27 H 0.432141 0.318786 0.354752 0.034 Uiso 1 1 calc R . . . .
C28 C 0.30204(15) 0.38020(12) 0.42321(8) 0.0248(4) Uani 1 1 d . . . . .
H28 H 0.236586 0.389032 0.385825 0.030 Uiso 1 1 calc R . . . .
C29 C 0.28117(13) 0.40865(11) 0.49709(8) 0.0199(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.4080(17) . ?
O1 C23 1.3572(16) . ?
O2 C21 1.2454(17) . ?
N1 C1 1.3752(17) . ?
N1 C10 1.4739(18) . ?
N1 C17 1.5011(18) . ?
N2 H2 0.8800 . ?
N2 C21 1.3717(18) . ?
N2 C29 1.3933(18) . ?
C1 C2 1.357(2) . ?
C2 C3 1.474(2) . ?
C2 C22 1.4418(19) . ?
C3 C4 1.396(2) . ?
C3 C8 1.405(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(2) . ?
C8 C9 1.510(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.539(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.524(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.384(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.527(2) . ?
C17 C19 1.527(2) . ?
C17 C20 1.516(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4494(19) . ?
C22 C23 1.369(2) . ?
C23 C24 1.423(2) . ?
C24 C25 1.402(2) . ?
C24 C29 1.406(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(2) . ?

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 O1 C1 105.70(10) . . ?
C1 N1 C10 117.73(11) . . ?
C1 N1 C17 118.98(11) . . ?
C10 N1 C17 118.00(11) . . ?
C21 N2 H2 116.7 . . ?
C21 N2 C29 126.63(12) . . ?
C29 N2 H2 116.7 . . ?
N1 C1 O1 116.47(12) . . ?
C2 C1 O1 110.46(12) . . ?
C2 C1 N1 133.07(13) . . ?
C1 C2 C3 120.68(12) . . ?
C1 C2 C22 106.15(12) . . ?
C22 C2 C3 133.05(13) . . ?
C4 C3 C2 121.93(13) . . ?
C4 C3 C8 120.04(14) . . ?
C8 C3 C2 117.83(13) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.17(15) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.88(16) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.17(15) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.96(15) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C9 119.68(13) . . ?
C7 C8 C3 118.76(14) . . ?
C7 C8 C9 121.51(14) . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C8 C9 C10 115.33(12) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
N1 C10 C9 113.06(12) . . ?
N1 C10 H10 107.2 . . ?
N1 C10 C11 111.98(12) . . ?
C9 C10 H10 107.2 . . ?
C11 C10 C9 109.91(12) . . ?
C11 C10 H10 107.2 . . ?
C12 C11 C10 120.26(13) . . ?
C16 C11 C10 121.94(13) . . ?
C16 C11 C12 117.77(14) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.20(15) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.30(15) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.07(16) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.60(16) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 121.02(15) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N1 C17 C18 110.75(12) . . ?
N1 C17 C19 108.90(12) . . ?
N1 C17 C20 108.94(11) . . ?
C19 C17 C18 110.73(13) . . ?
C20 C17 C18 108.80(13) . . ?
C20 C17 C19 108.67(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 N2 120.37(13) . . ?
O2 C21 C22 125.43(13) . . ?
N2 C21 C22 114.20(13) . . ?
C2 C22 C21 134.29(13) . . ?
C23 C22 C2 106.30(12) . . ?
C23 C22 C21 119.36(13) . . ?
O1 C23 C22 111.33(12) . . ?
O1 C23 C24 123.20(13) . . ?
C22 C23 C24 125.45(13) . . ?
C25 C24 C23 126.26(13) . . ?
C25 C24 C29 119.31(13) . . ?
C29 C24 C23 114.42(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.46(14) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.88(15) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.00(14) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.49(14) . . ?
C29 C28 H28 120.3 . . ?
N2 C29 C24 119.69(12) . . ?
N2 C29 C28 120.46(13) . . ?
C28 C29 C24 119.86(13) . . ?

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
O1 C1 C2 C3 175.90(12) . . . . ?
O1 C1 C2 C22 -0.60(15) . . . . ?
O1 C23 C24 C25 2.9(2) . . . . ?
O1 C23 C24 C29 -178.38(12) . . . . ?
O2 C21 C22 C2 2.6(3) . . . . ?
O2 C21 C22 C23 -174.53(13) . . . . ?
N1 C1 C2 C3 -4.8(2) . . . . ?
N1 C1 C2 C22 178.67(15) . . . . ?
N1 C10 C11 C12 -168.77(12) . . . . ?
N1 C10 C11 C16 13.54(19) . . . . ?
N2 C21 C22 C2 -177.90(14) . . . . ?
N2 C21 C22 C23 5.00(19) . . . . ?
C1 O1 C23 C22 2.13(14) . . . . ?
C1 O1 C23 C24 -176.32(13) . . . . ?
C1 N1 C10 C9 25.91(18) . . . . ?
C1 N1 C10 C11 -98.91(15) . . . . ?
C1 N1 C17 C18 -86.44(16) . . . . ?
C1 N1 C17 C19 151.56(13) . . . . ?
C1 N1 C17 C20 33.19(18) . . . . ?
C1 C2 C3 C4 -133.06(15) . . . . ?
C1 C2 C3 C8 41.69(19) . . . . ?
C1 C2 C22 C21 -175.51(15) . . . . ?
C1 C2 C22 C23 1.85(15) . . . . ?
C2 C3 C4 C5 172.96(14) . . . . ?
C2 C3 C8 C7 -173.08(13) . . . . ?
C2 C3 C8 C9 9.45(19) . . . . ?
C2 C22 C23 O1 -2.51(15) . . . . ?
C2 C22 C23 C24 175.90(13) . . . . ?
C3 C2 C22 C21 8.6(3) . . . . ?
C3 C2 C22 C23 -174.03(15) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C3 C8 C9 C10 -76.09(17) . . . . ?
C4 C3 C8 C7 1.8(2) . . . . ?
C4 C3 C8 C9 -175.70(13) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C5 C6 C7 C8 -0.6(2) . . . . ?
C6 C7 C8 C3 -0.7(2) . . . . ?
C6 C7 C8 C9 176.77(15) . . . . ?
C7 C8 C9 C10 106.51(16) . . . . ?
C8 C3 C4 C5 -1.7(2) . . . . ?
C8 C9 C10 N1 49.54(17) . . . . ?
C8 C9 C10 C11 175.47(12) . . . . ?
C9 C10 C11 C12 64.69(17) . . . . ?
C9 C10 C11 C16 -113.00(15) . . . . ?
C10 N1 C1 O1 123.78(13) . . . . ?
C10 N1 C1 C2 -55.4(2) . . . . ?
C10 N1 C17 C18 67.31(16) . . . . ?
C10 N1 C17 C19 -54.69(16) . . . . ?
C10 N1 C17 C20 -173.06(13) . . . . ?
C10 C11 C12 C13 -176.28(14) . . . . ?
C10 C11 C16 C15 175.95(15) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C12 C11 C16 C15 -1.8(2) . . . . ?
C12 C13 C14 C15 -2.2(2) . . . . ?
C13 C14 C15 C16 2.0(3) . . . . ?
C14 C15 C16 C11 0.1(2) . . . . ?
C16 C11 C12 C13 1.5(2) . . . . ?
C17 N1 C1 O1 -82.40(15) . . . . ?
C17 N1 C1 C2 98.37(19) . . . . ?
C17 N1 C10 C9 -128.17(13) . . . . ?
C17 N1 C10 C11 107.01(14) . . . . ?
C21 N2 C29 C24 -1.1(2) . . . . ?
C21 N2 C29 C28 179.03(13) . . . . ?
C21 C22 C23 O1 175.32(12) . . . . ?
C21 C22 C23 C24 -6.3(2) . . . . ?
C22 C2 C3 C4 42.3(2) . . . . ?
C22 C2 C3 C8 -142.91(15) . . . . ?
C22 C23 C24 C25 -175.38(14) . . . . ?
C22 C23 C24 C29 3.4(2) . . . . ?
C23 O1 C1 N1 179.71(12) . . . . ?
C23 O1 C1 C2 -0.89(14) . . . . ?
C23 C24 C25 C26 178.49(14) . . . . ?
C23 C24 C29 N2 0.34(19) . . . . ?
C23 C24 C29 C28 -179.74(13) . . . . ?
C24 C25 C26 C27 0.7(2) . . . . ?
C25 C24 C29 N2 179.20(12) . . . . ?
C25 C24 C29 C28 -0.9(2) . . . . ?
C25 C26 C27 C28 -0.2(2) . . . . ?
C26 C27 C28 C29 -0.9(2) . . . . ?
C27 C28 C29 N2 -178.65(13) . . . . ?
C27 C28 C29 C24 1.4(2) . . . . ?
C29 N2 C21 O2 177.95(12) . . . . ?
C29 N2 C21 C22 -1.6(2) . . . . ?
C29 C24 C25 C26 -0.2(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 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_k11008-jjw-f(nc-en-a2c)
_database_code_depnum_ccdc_archive 'CCDC 2277749'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.47(C25 H18 N2 O2)'
_chemical_formula_sum            'C11.76 H8.47 N0.94 O0.94'
_chemical_formula_weight         178.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   9.1217(2)
_cell_length_b                   17.3684(4)
_cell_length_c                   23.9176(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3789.25(15)
_cell_formula_units_Z            17
_cell_measurement_reflns_used    21489
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9600
_cell_measurement_theta_min      1.7240
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_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             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37185
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50   21.63    --   10.60  82.00 150.00  234
  2  ω    -17.00 100.00   0.50   21.63    --   10.60  82.00-180.00  234
  3  ω   -100.00  15.00   0.50   21.63    --  -10.90 -77.00-150.00  230
  4  ω   -100.00  17.00   0.50   21.63    --  -10.90 -82.00  90.00  234
  5  ω   -100.00  20.00   0.50   21.63    --  -10.90 -57.00-150.00  240
  6  ω    -35.00  39.00   0.50   21.63    --  -10.90  66.00 128.93  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0037169000
_diffrn_orient_matrix_UB_12      0.0260732000
_diffrn_orient_matrix_UB_13      -0.0278121000
_diffrn_orient_matrix_UB_21      0.0019639000
_diffrn_orient_matrix_UB_22      0.0732338000
_diffrn_orient_matrix_UB_23      0.0098559000
_diffrn_orient_matrix_UB_31      0.0406268000
_diffrn_orient_matrix_UB_32      -0.0011708000
_diffrn_orient_matrix_UB_33      -0.0029915000
_diffrn_oxdiff_digest_frames     
;
01a28e717088c294ea381bee1f025fc726000251fd6
;
_diffrn_oxdiff_digest_hkl        
;
0176f2c6d99a6258b4b550f6df3dec45d31ce2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                5747
_reflns_number_total             6443
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_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         0.476
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     1663
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.944
_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)+(0.1215P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1582
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 3(2)
 -2(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim O1 \\sim O2 \\sim O3 \\sim
O4: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C10(H10), C35(H35)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), N3(H3),
 C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
;
_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 0.7068(3) 0.32790(17) 0.45787(12) 0.0347(8) Uani 1 1 d . U . . .
O2 O 0.9495(4) 0.22325(17) 0.40483(16) 0.0456(9) Uani 1 1 d . U . . .
N1 N 0.5794(4) 0.22521(17) 0.42504(14) 0.0231(7) Uani 1 1 d . U . . .
H1 H 0.553856 0.210403 0.458845 0.028 Uiso 1 1 calc R . . . .
N2 N 0.9391(4) 0.3499(2) 0.24876(16) 0.0336(8) Uani 1 1 d . U . . .
C1 C 0.6600(4) 0.2881(2) 0.41949(16) 0.0246(8) Uani 1 1 d . U . . .
C2 C 0.6952(4) 0.3124(2) 0.35947(16) 0.0216(8) Uani 1 1 d . U . . .
C3 C 0.5725(5) 0.3391(2) 0.32386(17) 0.0225(8) Uani 1 1 d . U . . .
C4 C 0.5868(5) 0.4099(2) 0.29609(17) 0.0247(8) Uani 1 1 d . U . . .
H4 H 0.676836 0.437149 0.298597 0.030 Uiso 1 1 calc R . . . .
C5 C 0.4736(5) 0.4409(2) 0.26532(17) 0.0277(9) Uani 1 1 d . U . . .
H5 H 0.485473 0.488973 0.246961 0.033 Uiso 1 1 calc R . . . .
C6 C 0.3415(5) 0.4008(2) 0.26140(17) 0.0294(9) Uani 1 1 d . U . . .
H6 H 0.262412 0.421722 0.240473 0.035 Uiso 1 1 calc R . . . .
C7 C 0.3259(4) 0.3308(2) 0.28799(17) 0.0246(9) Uani 1 1 d . U . . .
H7 H 0.235755 0.303838 0.284857 0.030 Uiso 1 1 calc R . . . .
C8 C 0.4410(4) 0.2983(2) 0.31978(17) 0.0229(8) Uani 1 1 d . U . . .
C9 C 0.4088(5) 0.2200(2) 0.34503(18) 0.0262(9) Uani 1 1 d . U . . .
H9A H 0.376491 0.185603 0.314410 0.031 Uiso 1 1 calc R . . . .
H9B H 0.324653 0.225975 0.370833 0.031 Uiso 1 1 calc R . . . .
C10 C 0.5308(5) 0.1790(2) 0.37681(17) 0.0258(9) Uani 1 1 d . U . . .
H10 H 0.615920 0.171632 0.351009 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4762(4) 0.1009(2) 0.39506(16) 0.0254(9) Uani 1 1 d . U . . .
C12 C 0.5286(5) 0.0353(2) 0.36916(18) 0.0272(9) Uani 1 1 d . U . . .
H12 H 0.605060 0.039518 0.342370 0.033 Uiso 1 1 calc R . . . .
C13 C 0.4711(5) -0.0369(2) 0.38170(19) 0.0327(10) Uani 1 1 d . U . . .
H13 H 0.507187 -0.081391 0.363101 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3636(5) -0.0437(2) 0.42039(18) 0.0306(9) Uani 1 1 d . U . . .
H14 H 0.325227 -0.093166 0.429036 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3087(5) 0.0210(2) 0.44769(19) 0.0314(9) Uani 1 1 d . U . . .
H15 H 0.232660 0.015861 0.474558 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3657(5) 0.0930(2) 0.43545(17) 0.0292(9) Uani 1 1 d . U . . .
H16 H 0.329801 0.137118 0.454468 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8374(4) 0.3148(2) 0.34548(17) 0.0244(8) Uani 1 1 d . U . . .
C18 C 0.9545(4) 0.2891(2) 0.38734(18) 0.0272(9) Uani 1 1 d . U . . .
C19 C 1.0680(4) 0.3443(2) 0.40546(17) 0.0231(8) Uani 1 1 d . U . . .
C20 C 1.1780(5) 0.3176(3) 0.44097(18) 0.0303(9) Uani 1 1 d . U . . .
H20 H 1.178584 0.265306 0.452539 0.036 Uiso 1 1 calc R . . . .
C21 C 1.2868(5) 0.3676(3) 0.45947(18) 0.0363(10) Uani 1 1 d . U . . .
H21 H 1.363561 0.349341 0.482836 0.044 Uiso 1 1 calc R . . . .
C22 C 1.2822(5) 0.4438(3) 0.4435(2) 0.0388(10) Uani 1 1 d . U . . .
H22 H 1.356020 0.478184 0.456293 0.047 Uiso 1 1 calc R . . . .
C23 C 1.1726(5) 0.4708(2) 0.40948(19) 0.0342(10) Uani 1 1 d . U . . .
H23 H 1.170937 0.523574 0.398970 0.041 Uiso 1 1 calc R . . . .
C24 C 1.0644(5) 0.4216(2) 0.39040(18) 0.0263(9) Uani 1 1 d . U . . .
H24 H 0.988083 0.440474 0.367124 0.032 Uiso 1 1 calc R . . . .
C25 C 0.8891(4) 0.3351(2) 0.29104(18) 0.0243(8) Uani 1 1 d . U . . .
O3 O 0.5976(3) 0.17588(16) 0.54146(12) 0.0319(7) Uani 1 1 d . U . . .
O4 O 0.3515(4) 0.27859(17) 0.59468(16) 0.0496(9) Uani 1 1 d . U . . .
N3 N 0.7251(4) 0.27806(16) 0.57603(14) 0.0222(7) Uani 1 1 d . U . . .
H3 H 0.754562 0.292554 0.542618 0.027 Uiso 1 1 calc R . . . .
N4 N 0.3638(4) 0.1482(2) 0.75050(15) 0.0324(8) Uani 1 1 d . U . . .
C26 C 0.6427(4) 0.2156(2) 0.58066(17) 0.0239(8) Uani 1 1 d . U . . .
C27 C 0.6054(4) 0.1907(2) 0.63963(16) 0.0223(8) Uani 1 1 d . U . . .
C28 C 0.7278(4) 0.1622(2) 0.67469(16) 0.0206(8) Uani 1 1 d . U . . .
C29 C 0.7146(4) 0.0894(2) 0.69934(16) 0.0237(8) Uani 1 1 d . U . . .
H29 H 0.623749 0.062895 0.697103 0.028 Uiso 1 1 calc R . . . .
C30 C 0.8312(5) 0.0553(2) 0.72689(18) 0.0279(9) Uani 1 1 d . U . . .
H30 H 0.821060 0.005660 0.743092 0.034 Uiso 1 1 calc R . . . .
C31 C 0.9627(5) 0.0947(2) 0.73047(17) 0.0281(9) Uani 1 1 d . U . . .
H31 H 1.044285 0.071544 0.748529 0.034 Uiso 1 1 calc R . . . .
C32 C 0.9758(4) 0.1672(2) 0.70801(17) 0.0255(9) Uani 1 1 d . U . . .
H32 H 1.066143 0.193945 0.711693 0.031 Uiso 1 1 calc R . . . .
C33 C 0.8604(4) 0.2025(2) 0.68004(17) 0.0222(8) Uani 1 1 d . U . . .
C34 C 0.8874(4) 0.2840(2) 0.65897(17) 0.0233(8) Uani 1 1 d . U . . .
H34A H 0.908286 0.316703 0.691914 0.028 Uiso 1 1 calc R . . . .
H34B H 0.977583 0.282923 0.635980 0.028 Uiso 1 1 calc R . . . .
C35 C 0.7690(5) 0.3240(2) 0.62491(16) 0.0225(8) Uani 1 1 d . U . . .
H35 H 0.681154 0.331750 0.649281 0.027 Uiso 1 1 calc R . . . .
C36 C 0.8265(4) 0.4018(2) 0.60750(16) 0.0230(8) Uani 1 1 d . U . . .
C37 C 0.7807(5) 0.4671(2) 0.63600(18) 0.0269(9) Uani 1 1 d . U . . .
H37 H 0.709446 0.463010 0.664803 0.032 Uiso 1 1 calc R . . . .
C38 C 0.8395(5) 0.5387(2) 0.62232(18) 0.0310(9) Uani 1 1 d . U . . .
H38 H 0.806045 0.583504 0.641253 0.037 Uiso 1 1 calc R . . . .
C39 C 0.9456(5) 0.5453(2) 0.58163(19) 0.0303(9) Uani 1 1 d . U . . .
H39 H 0.985768 0.594290 0.572750 0.036 Uiso 1 1 calc R . . . .
C40 C 0.9933(5) 0.4803(2) 0.55380(18) 0.0300(9) Uani 1 1 d . U . . .
H40 H 1.067794 0.484426 0.526212 0.036 Uiso 1 1 calc R . . . .
C41 C 0.9328(5) 0.4089(2) 0.56599(17) 0.0271(9) Uani 1 1 d . U . . .
H41 H 0.964096 0.364659 0.545910 0.033 Uiso 1 1 calc R . . . .
C42 C 0.4618(4) 0.1874(2) 0.65347(16) 0.0230(8) Uani 1 1 d . U . . .
C43 C 0.3453(4) 0.2131(2) 0.61219(18) 0.0262(9) Uani 1 1 d . U . . .
C44 C 0.2314(4) 0.1573(2) 0.59452(17) 0.0229(8) Uani 1 1 d . U . . .
C45 C 0.1168(5) 0.1850(3) 0.56168(17) 0.0293(9) Uani 1 1 d . U . . .
H45 H 0.113398 0.238095 0.552144 0.035 Uiso 1 1 calc R . . . .
C46 C 0.0090(5) 0.1364(3) 0.54298(19) 0.0362(10) Uani 1 1 d . U . . .
H46 H -0.069612 0.155721 0.520996 0.043 Uiso 1 1 calc R . . . .
C47 C 0.0157(5) 0.0587(3) 0.55648(19) 0.0407(11) Uani 1 1 d . U . . .
H47 H -0.059380 0.024820 0.544150 0.049 Uiso 1 1 calc R . . . .
C48 C 0.1322(5) 0.0302(2) 0.58804(18) 0.0344(10) Uani 1 1 d . U . . .
H48 H 0.137924 -0.023236 0.596355 0.041 Uiso 1 1 calc R . . . .
C49 C 0.2398(5) 0.0802(2) 0.60726(17) 0.0267(9) Uani 1 1 d . U . . .
H49 H 0.318865 0.061256 0.629131 0.032 Uiso 1 1 calc R . . . .
C50 C 0.4106(4) 0.1645(2) 0.70807(19) 0.0254(9) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.227(5) . ?
O2 C18 1.218(5) . ?
N1 C1 1.322(5) . ?
N1 C10 1.473(5) . ?
N2 C25 1.138(5) . ?
C1 C2 1.531(6) . ?
C2 C3 1.480(6) . ?
C2 C17 1.340(5) . ?
C3 C4 1.404(5) . ?
C3 C8 1.396(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.395(6) . ?
C6 C7 1.379(6) . ?
C7 C8 1.413(5) . ?
C8 C9 1.517(5) . ?
C9 C10 1.524(6) . ?
C10 C11 1.510(5) . ?
C11 C12 1.383(6) . ?
C11 C16 1.403(6) . ?
C12 C13 1.392(5) . ?
C13 C14 1.353(6) . ?
C14 C15 1.394(6) . ?
C15 C16 1.384(6) . ?
C17 C18 1.530(6) . ?
C17 C25 1.429(6) . ?
C18 C19 1.477(5) . ?
C19 C20 1.394(6) . ?
C19 C24 1.389(5) . ?
C20 C21 1.391(6) . ?
C21 C22 1.379(6) . ?
C22 C23 1.372(6) . ?
C23 C24 1.383(6) . ?
O3 C26 1.235(5) . ?
O4 C43 1.213(5) . ?
N3 C26 1.324(5) . ?
N3 C35 1.471(5) . ?
N4 C50 1.137(5) . ?
C26 C27 1.514(6) . ?
C27 C28 1.482(5) . ?
C27 C42 1.352(6) . ?
C28 C29 1.400(5) . ?
C28 C33 1.403(5) . ?
C29 C30 1.384(6) . ?
C30 C31 1.384(6) . ?
C31 C32 1.375(5) . ?
C32 C33 1.390(5) . ?
C33 C34 1.522(5) . ?
C34 C35 1.520(5) . ?
C35 C36 1.508(5) . ?
C36 C37 1.388(6) . ?
C36 C41 1.394(6) . ?
C37 C38 1.394(5) . ?
C38 C39 1.377(6) . ?
C39 C40 1.381(6) . ?
C40 C41 1.388(5) . ?
C42 C43 1.518(6) . ?
C42 C50 1.443(6) . ?
C43 C44 1.482(6) . ?
C44 C45 1.393(6) . ?
C44 C49 1.376(5) . ?
C45 C46 1.371(6) . ?
C46 C47 1.390(7) . ?
C47 C48 1.394(6) . ?
C48 C49 1.390(6) . ?

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 C10 122.6(3) . . ?
O1 C1 N1 125.8(4) . . ?
O1 C1 C2 118.2(3) . . ?
N1 C1 C2 116.0(3) . . ?
C3 C2 C1 117.9(3) . . ?
C17 C2 C1 116.5(4) . . ?
C17 C2 C3 125.3(4) . . ?
C4 C3 C2 118.4(4) . . ?
C8 C3 C2 122.1(3) . . ?
C8 C3 C4 119.4(4) . . ?
C5 C4 C3 121.7(4) . . ?
C4 C5 C6 119.3(4) . . ?
C7 C6 C5 119.8(4) . . ?
C6 C7 C8 121.6(4) . . ?
C3 C8 C7 118.2(4) . . ?
C3 C8 C9 126.4(4) . . ?
C7 C8 C9 115.4(3) . . ?
C8 C9 C10 118.4(3) . . ?
N1 C10 C9 110.8(3) . . ?
N1 C10 C11 111.2(3) . . ?
C11 C10 C9 108.8(3) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 C16 118.4(4) . . ?
C16 C11 C10 121.6(4) . . ?
C11 C12 C13 121.1(4) . . ?
C14 C13 C12 119.9(4) . . ?
C13 C14 C15 120.7(4) . . ?
C16 C15 C14 119.6(4) . . ?
C15 C16 C11 120.3(4) . . ?
C2 C17 C18 120.2(4) . . ?
C2 C17 C25 123.7(4) . . ?
C25 C17 C18 116.0(4) . . ?
O2 C18 C17 118.2(4) . . ?
O2 C18 C19 122.4(4) . . ?
C19 C18 C17 119.4(3) . . ?
C20 C19 C18 117.8(4) . . ?
C24 C19 C18 122.4(4) . . ?
C24 C19 C20 119.7(4) . . ?
C21 C20 C19 120.0(4) . . ?
C22 C21 C20 119.3(4) . . ?
C23 C22 C21 121.0(4) . . ?
C22 C23 C24 120.3(4) . . ?
C23 C24 C19 119.7(4) . . ?
N2 C25 C17 175.6(4) . . ?
C26 N3 C35 122.2(3) . . ?
O3 C26 N3 125.7(4) . . ?
O3 C26 C27 118.2(3) . . ?
N3 C26 C27 116.1(3) . . ?
C28 C27 C26 116.9(3) . . ?
C42 C27 C26 117.2(4) . . ?
C42 C27 C28 125.3(4) . . ?
C29 C28 C27 118.3(3) . . ?
C29 C28 C33 119.1(4) . . ?
C33 C28 C27 122.3(3) . . ?
C30 C29 C28 121.4(4) . . ?
C31 C30 C29 118.9(4) . . ?
C32 C31 C30 120.3(4) . . ?
C31 C32 C33 121.8(4) . . ?
C28 C33 C34 125.0(4) . . ?
C32 C33 C28 118.4(3) . . ?
C32 C33 C34 116.5(3) . . ?
C35 C34 C33 119.1(3) . . ?
N3 C35 C34 111.8(3) . . ?
N3 C35 C36 111.2(3) . . ?
C36 C35 C34 108.1(3) . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 C41 119.1(4) . . ?
C41 C36 C35 121.2(3) . . ?
C36 C37 C38 119.9(4) . . ?
C39 C38 C37 120.7(4) . . ?
C38 C39 C40 119.6(4) . . ?
C39 C40 C41 120.3(4) . . ?
C40 C41 C36 120.4(4) . . ?
C27 C42 C43 120.4(4) . . ?
C27 C42 C50 123.1(4) . . ?
C50 C42 C43 116.3(3) . . ?
O4 C43 C42 117.9(4) . . ?
O4 C43 C44 123.2(4) . . ?
C44 C43 C42 118.9(3) . . ?
C45 C44 C43 117.4(3) . . ?
C49 C44 C43 122.3(4) . . ?
C49 C44 C45 120.2(4) . . ?
C46 C45 C44 120.6(4) . . ?
C45 C46 C47 119.4(4) . . ?
C46 C47 C48 120.3(4) . . ?
C49 C48 C47 119.7(4) . . ?
C44 C49 C48 119.8(4) . . ?
N4 C50 C42 176.6(5) . . ?

_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 2.775
_oxdiff_exptl_absorpt_empirical_full_min 0.605
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 3(2)
2 -2(2)
####################################################################### 
# 
# 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_k11007-jjw-d
_database_code_depnum_ccdc_archive 'CCDC 2277744'
loop_
_audit_author_name
_audit_author_address
CCDC
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-07-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H26 N2 O)'
_chemical_formula_sum            'C58 H52 N4 O2'
_chemical_formula_weight         837.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6112(4)
_cell_length_b                   10.2554(2)
_cell_length_c                   36.0411(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.385(2)
_cell_angle_gamma                90
_cell_volume                     8974.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40332
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8430
_cell_measurement_theta_min      1.8500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            126862
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.677
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  35.00   0.50   25.75    --   10.60 -68.00 104.40  228
  2  ω    -17.00 100.00   0.50   25.75    --   10.60  82.00  60.00  234
  3  ω    -17.00 100.00   0.50   25.75    --   10.60  82.00 -30.00  234
  4  ω    -17.00 100.00   0.50   25.75    --   10.60  82.00   0.00  234
  5  ω    -17.00 100.00   0.50   25.75    --   10.60  82.00-120.00  234
  6  ω    -79.00  41.00   0.50   25.75    --   10.60 -57.00   0.00  240
  7  ω    -17.00 100.00   0.50   25.75    --   10.60  82.00  90.00  234
  8  ω    -15.00 100.00   0.50   25.75    --   10.60  77.00-150.00  230
  9  ω    -17.00 100.00   0.50   25.75    --   10.60  82.00 -60.00  234
 10  ω    -17.00 100.00   0.50   25.75    --   10.60  82.00-180.00  234
 11  ω    -48.00  79.00   0.50   25.75    --  -10.90  38.00-120.00  254
 12  ω    -36.00  78.00   0.50   25.75    --  -10.90  64.00   2.74  228
 13  ω    -36.00  79.00   0.50   25.75    --  -10.90  77.00 120.00  230
 14  ω    -38.00  79.00   0.50   25.75    --  -10.90  82.00  60.00  234
 15  ω    -37.00  78.00   0.50   25.75    --  -10.90  78.00 106.72  230
 16  ω    -38.00  20.00   0.50   25.75    --  -10.90  82.00 -90.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0088441000
_diffrn_orient_matrix_UB_12      -0.0331047000
_diffrn_orient_matrix_UB_13      -0.0152343000
_diffrn_orient_matrix_UB_21      0.0235812000
_diffrn_orient_matrix_UB_22      -0.0228689000
_diffrn_orient_matrix_UB_23      0.0122485000
_diffrn_orient_matrix_UB_31      -0.0147818000
_diffrn_orient_matrix_UB_32      -0.0562688000
_diffrn_orient_matrix_UB_33      0.0039898000
_diffrn_oxdiff_digest_frames     
;
0170edd777fe6fe5957c38ee90f42d7c8f00025f3dd
;
_diffrn_oxdiff_digest_hkl        
;
0168f570db78e32f4d85ad69b0ac9806825cee
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6445
_reflns_number_total             7887
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_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         0.639
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00064(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.088
_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)+(0.0870P)²+18.6953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C45(H45),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C56(H56A,H56C,
 H56B), C57(H57B,H57A,H57C), C58(H58C,H58A,H58B)
;
_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 0.26193(7) 1.17376(16) 0.40663(4) 0.0227(4) Uani 1 1 d . . . . .
N1 N 0.36492(9) 0.8241(2) 0.46890(6) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.22430(8) 1.1278(2) 0.34362(5) 0.0219(5) Uani 1 1 d . . . . .
C1 C 0.33871(10) 0.8989(2) 0.45018(6) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.30576(9) 0.9908(2) 0.42656(6) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.29398(10) 1.1151(2) 0.43636(6) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.30964(9) 1.1937(2) 0.47021(6) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.31835(10) 1.1364(3) 0.50563(7) 0.0257(6) Uani 1 1 d . . . . .
H5 H 0.314404 1.046697 0.507967 0.031 Uiso 1 1 calc R . . . .
C6 C 0.33287(11) 1.2123(3) 0.53738(7) 0.0311(6) Uani 1 1 d . . . . .
H6 H 0.338524 1.173591 0.561036 0.037 Uiso 1 1 calc R . . . .
C7 C 0.33902(11) 1.3455(3) 0.53409(7) 0.0319(6) Uani 1 1 d . . . . .
H7 H 0.348453 1.396417 0.555524 0.038 Uiso 1 1 calc R . . . .
C8 C 0.33117(12) 1.4028(3) 0.49904(8) 0.0376(7) Uani 1 1 d . . . . .
H8 H 0.335846 1.492341 0.496851 0.045 Uiso 1 1 calc R . . . .
C9 C 0.31637(11) 1.3278(3) 0.46711(7) 0.0312(6) Uani 1 1 d . . . . .
H9 H 0.310906 1.367040 0.443527 0.037 Uiso 1 1 calc R . . . .
C10 C 0.28088(9) 0.9722(2) 0.38770(6) 0.0211(5) Uani 1 1 d . . . . .
C11 C 0.25487(10) 1.0855(2) 0.37683(6) 0.0222(5) Uani 1 1 d . . . . .
C12 C 0.28158(10) 0.8612(2) 0.36203(6) 0.0225(5) Uani 1 1 d . . . . .
C13 C 0.32933(10) 0.7919(3) 0.35942(7) 0.0260(6) Uani 1 1 d . . . . .
H13 H 0.361546 0.809942 0.375975 0.031 Uiso 1 1 calc R . . . .
C14 C 0.32929(11) 0.6961(3) 0.33234(7) 0.0292(6) Uani 1 1 d . . . . .
H14 H 0.361505 0.650878 0.330501 0.035 Uiso 1 1 calc R . . . .
C15 C 0.28124(11) 0.6678(3) 0.30804(7) 0.0295(6) Uani 1 1 d . . . . .
H15 H 0.281127 0.603738 0.289758 0.035 Uiso 1 1 calc R . . . .
C16 C 0.23346(11) 0.7346(3) 0.31095(7) 0.0272(6) Uani 1 1 d . . . . .
H16 H 0.201261 0.714347 0.294639 0.033 Uiso 1 1 calc R . . . .
C17 C 0.23248(10) 0.8317(2) 0.33781(6) 0.0223(5) Uani 1 1 d . . . . .
C18 C 0.18052(10) 0.9042(2) 0.34142(7) 0.0241(5) Uani 1 1 d . . . . .
H18A H 0.176601 0.906343 0.367757 0.029 Uiso 1 1 calc R . . . .
H18B H 0.149452 0.855949 0.328060 0.029 Uiso 1 1 calc R . . . .
C19 C 0.17787(10) 1.0452(2) 0.32632(6) 0.0219(5) Uani 1 1 d . . . . .
H19 H 0.179182 1.040549 0.299325 0.026 Uiso 1 1 calc R . . . .
C20 C 0.12230(10) 1.1037(2) 0.33077(6) 0.0223(5) Uani 1 1 d . . . . .
C21 C 0.11620(10) 1.1787(3) 0.36185(7) 0.0272(6) Uani 1 1 d . . . . .
H21 H 0.147088 1.201346 0.379123 0.033 Uiso 1 1 calc R . . . .
C22 C 0.06451(11) 1.2203(3) 0.36746(8) 0.0325(6) Uani 1 1 d . . . . .
H22 H 0.060901 1.269494 0.388586 0.039 Uiso 1 1 calc R . . . .
C23 C 0.01824(11) 1.1886(3) 0.34168(8) 0.0329(6) Uani 1 1 d . . . . .
H23 H -0.016464 1.215599 0.345595 0.040 Uiso 1 1 calc R . . . .
C24 C 0.02400(11) 1.1168(3) 0.31012(8) 0.0328(6) Uani 1 1 d . . . . .
H24 H -0.006831 1.097444 0.292410 0.039 Uiso 1 1 calc R . . . .
C25 C 0.07554(10) 1.0735(3) 0.30472(7) 0.0283(6) Uani 1 1 d . . . . .
H25 H 0.078956 1.023940 0.283606 0.034 Uiso 1 1 calc R . . . .
C26 C 0.25485(10) 1.2025(3) 0.31738(7) 0.0258(6) Uani 1 1 d . . . . .
C27 C 0.28760(11) 1.1095(3) 0.29609(7) 0.0328(6) Uani 1 1 d . . . . .
H27A H 0.313451 1.061443 0.313763 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.307079 1.158917 0.279823 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.262789 1.050041 0.281355 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.29464(11) 1.2967(3) 0.34069(8) 0.0343(6) Uani 1 1 d . . . . .
H28A H 0.274557 1.352728 0.354957 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.312911 1.348469 0.324259 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.321483 1.248158 0.357523 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.21365(11) 1.2812(3) 0.29034(7) 0.0321(6) Uani 1 1 d . . . . .
H29A H 0.188662 1.223065 0.275210 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.232880 1.332597 0.274379 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.193357 1.337673 0.304342 0.048 Uiso 1 1 calc GR . . . .
O2 O 0.48681(7) 0.11786(16) 0.34076(4) 0.0230(4) Uani 1 1 d . . . . .
N3 N 0.38383(9) 0.4713(2) 0.28155(6) 0.0325(5) Uani 1 1 d . . . . .
N4 N 0.52255(8) 0.1520(2) 0.40461(5) 0.0220(5) Uani 1 1 d . . . . .
C30 C 0.40999(10) 0.3962(2) 0.30036(7) 0.0235(5) Uani 1 1 d . . . . .
C31 C 0.44226(10) 0.3022(2) 0.32330(6) 0.0225(5) Uani 1 1 d . . . . .
C32 C 0.45483(9) 0.1808(2) 0.31184(6) 0.0228(5) Uani 1 1 d . . . . .
C33 C 0.44010(10) 0.1074(3) 0.27705(7) 0.0253(6) Uani 1 1 d . . . . .
C34 C 0.42581(10) 0.1704(3) 0.24263(7) 0.0306(6) Uani 1 1 d . . . . .
H34 H 0.425486 0.261039 0.241561 0.037 Uiso 1 1 calc R . . . .
C35 C 0.41208(11) 0.0982(3) 0.20994(8) 0.0363(7) Uani 1 1 d . . . . .
H35 H 0.402474 0.140790 0.187039 0.044 Uiso 1 1 calc R . . . .
C36 C 0.41250(11) -0.0356(3) 0.21100(8) 0.0394(7) Uani 1 1 d . . . . .
H36 H 0.403721 -0.083301 0.188899 0.047 Uiso 1 1 calc R . . . .
C37 C 0.42603(13) -0.0989(3) 0.24511(9) 0.0445(8) Uani 1 1 d . . . . .
H37 H 0.425777 -0.189569 0.245962 0.053 Uiso 1 1 calc R . . . .
C38 C 0.43997(12) -0.0282(3) 0.27801(8) 0.0350(7) Uani 1 1 d . . . . .
H38 H 0.449280 -0.071526 0.300830 0.042 Uiso 1 1 calc R . . . .
C39 C 0.46624(10) 0.3140(2) 0.36246(6) 0.0225(5) Uani 1 1 d . . . . .
C40 C 0.49255(9) 0.2003(2) 0.37179(6) 0.0211(5) Uani 1 1 d . . . . .
C41 C 0.46411(10) 0.4193(2) 0.39003(6) 0.0224(5) Uani 1 1 d . . . . .
C42 C 0.41570(10) 0.4853(2) 0.39317(7) 0.0256(6) Uani 1 1 d . . . . .
H42 H 0.383963 0.469163 0.375935 0.031 Uiso 1 1 calc R . . . .
C43 C 0.41443(11) 0.5749(3) 0.42178(7) 0.0303(6) Uani 1 1 d . . . . .
H43 H 0.381956 0.618924 0.423680 0.036 Uiso 1 1 calc R . . . .
C44 C 0.46170(12) 0.5989(3) 0.44762(8) 0.0338(6) Uani 1 1 d . . . . .
H44 H 0.460796 0.658140 0.467049 0.041 Uiso 1 1 calc R . . . .
C45 C 0.51026(11) 0.5345(3) 0.44441(7) 0.0311(6) Uani 1 1 d . . . . .
H45 H 0.541902 0.551366 0.461652 0.037 Uiso 1 1 calc R . . . .
C46 C 0.51212(10) 0.4453(2) 0.41577(7) 0.0247(5) Uani 1 1 d . . . . .
C47 C 0.56498(10) 0.3762(2) 0.41132(7) 0.0260(6) Uani 1 1 d . . . . .
H47A H 0.595634 0.423476 0.425539 0.031 Uiso 1 1 calc R . . . .
H47B H 0.569178 0.379413 0.385041 0.031 Uiso 1 1 calc R . . . .
C48 C 0.56842(10) 0.2335(2) 0.42416(6) 0.0222(5) Uani 1 1 d . . . . .
H48 H 0.565865 0.232643 0.451013 0.027 Uiso 1 1 calc R . . . .
C49 C 0.62421(10) 0.1766(2) 0.42006(6) 0.0235(5) Uani 1 1 d . . . . .
C50 C 0.63051(11) 0.0877(3) 0.39199(7) 0.0294(6) Uani 1 1 d . . . . .
H50 H 0.599581 0.055900 0.376294 0.035 Uiso 1 1 calc R . . . .
C51 C 0.68256(12) 0.0457(3) 0.38713(8) 0.0367(7) Uani 1 1 d . . . . .
H51 H 0.686149 -0.013203 0.368058 0.044 Uiso 1 1 calc R . . . .
C52 C 0.72901(12) 0.0906(3) 0.41033(9) 0.0404(7) Uani 1 1 d . . . . .
H52 H 0.763832 0.063272 0.406792 0.048 Uiso 1 1 calc R . . . .
C53 C 0.72309(11) 0.1766(3) 0.43885(9) 0.0389(7) Uani 1 1 d . . . . .
H53 H 0.754150 0.205633 0.454950 0.047 Uiso 1 1 calc R . . . .
C54 C 0.67136(11) 0.2205(3) 0.44384(8) 0.0322(6) Uani 1 1 d . . . . .
H54 H 0.668047 0.279200 0.463021 0.039 Uiso 1 1 calc R . . . .
C55 C 0.49152(10) 0.0691(3) 0.42846(7) 0.0246(5) Uani 1 1 d . . . . .
C56 C 0.45388(11) -0.0239(3) 0.40313(7) 0.0306(6) Uani 1 1 d . . . . .
H56A H 0.425889 0.025113 0.387392 0.046 Uiso 1 1 calc GR . . . .
H56C H 0.436916 -0.083354 0.418355 0.046 Uiso 1 1 calc GR . . . .
H56B H 0.475133 -0.072057 0.387701 0.046 Uiso 1 1 calc GR . . . .
C57 C 0.53269(11) -0.0119(3) 0.45509(7) 0.0312(6) Uani 1 1 d . . . . .
H57B H 0.513234 -0.072827 0.468318 0.047 Uiso 1 1 calc GR . . . .
H57A H 0.554565 0.044607 0.472822 0.047 Uiso 1 1 calc GR . . . .
H57C H 0.556229 -0.058498 0.440914 0.047 Uiso 1 1 calc GR . . . .
C58 C 0.45653(11) 0.1553(3) 0.45013(7) 0.0304(6) Uani 1 1 d . . . . .
H58C H 0.430758 0.204343 0.432646 0.046 Uiso 1 1 calc GR . . . .
H58A H 0.480059 0.214188 0.466080 0.046 Uiso 1 1 calc GR . . . .
H58B H 0.436865 0.101427 0.465224 0.046 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
O1 C3 1.362(3) . ?
O1 C11 1.394(3) . ?
N1 C1 1.148(3) . ?
N2 C11 1.376(3) . ?
N2 C19 1.476(3) . ?
N2 C26 1.510(3) . ?
C1 C2 1.430(3) . ?
C2 C3 1.366(4) . ?
C2 C10 1.447(3) . ?
C3 C4 1.460(3) . ?
C4 C5 1.390(3) . ?
C4 C9 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.353(3) . ?
C10 C12 1.469(3) . ?
C12 C13 1.390(3) . ?
C12 C17 1.403(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(3) . ?
C17 C18 1.503(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.543(3) . ?
C19 H19 0.9800 . ?
C19 C20 1.526(3) . ?
C20 C21 1.387(3) . ?
C20 C25 1.396(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.533(4) . ?
C26 C28 1.526(4) . ?
C26 C29 1.519(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O2 C32 1.362(3) . ?
O2 C40 1.391(3) . ?
N3 C30 1.151(3) . ?
N4 C40 1.380(3) . ?
N4 C48 1.487(3) . ?
N4 C55 1.503(3) . ?
C30 C31 1.424(3) . ?
C31 C32 1.364(4) . ?
C31 C39 1.443(3) . ?
C32 C33 1.456(3) . ?
C33 C34 1.392(4) . ?
C33 C38 1.391(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.349(3) . ?
C39 C41 1.474(3) . ?
C41 C42 1.391(4) . ?
C41 C46 1.404(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.386(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(4) . ?
C46 C47 1.513(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.533(4) . ?
C48 H48 0.9800 . ?
C48 C49 1.521(3) . ?
C49 C50 1.390(4) . ?
C49 C54 1.400(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.389(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.381(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.389(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.525(3) . ?
C55 C57 1.523(3) . ?
C55 C58 1.534(4) . ?
C56 H56A 0.9600 . ?
C56 H56C 0.9600 . ?
C56 H56B 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?

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
C3 O1 C11 107.63(18) . . ?
C11 N2 C19 117.5(2) . . ?
C11 N2 C26 116.58(19) . . ?
C19 N2 C26 117.21(18) . . ?
N1 C1 C2 179.3(3) . . ?
C1 C2 C10 126.8(2) . . ?
C3 C2 C1 125.8(2) . . ?
C3 C2 C10 107.4(2) . . ?
O1 C3 C2 109.2(2) . . ?
O1 C3 C4 117.0(2) . . ?
C2 C3 C4 133.8(2) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 C9 119.3(2) . . ?
C9 C4 C3 119.8(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C2 C10 C12 131.7(2) . . ?
C11 C10 C2 105.8(2) . . ?
C11 C10 C12 122.5(2) . . ?
N2 C11 O1 116.6(2) . . ?
C10 C11 O1 109.9(2) . . ?
C10 C11 N2 133.5(2) . . ?
C13 C12 C10 122.4(2) . . ?
C13 C12 C17 120.0(2) . . ?
C17 C12 C10 117.5(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(2) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C18 119.9(2) . . ?
C16 C17 C12 118.4(2) . . ?
C16 C17 C18 121.7(2) . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C17 C18 C19 114.9(2) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
N2 C19 C18 113.81(19) . . ?
N2 C19 H19 107.4 . . ?
N2 C19 C20 112.05(19) . . ?
C18 C19 H19 107.4 . . ?
C20 C19 C18 108.60(19) . . ?
C20 C19 H19 107.4 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 C25 118.7(2) . . ?
C25 C20 C19 119.8(2) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
N2 C26 C27 110.7(2) . . ?
N2 C26 C28 108.48(19) . . ?
N2 C26 C29 108.9(2) . . ?
C28 C26 C27 109.1(2) . . ?
C29 C26 C27 111.1(2) . . ?
C29 C26 C28 108.6(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 O2 C40 107.32(18) . . ?
C40 N4 C48 117.58(19) . . ?
C40 N4 C55 116.27(18) . . ?
C48 N4 C55 117.66(18) . . ?
N3 C30 C31 179.3(3) . . ?
C30 C31 C39 127.7(2) . . ?
C32 C31 C30 125.1(2) . . ?
C32 C31 C39 107.2(2) . . ?
O2 C32 C31 109.4(2) . . ?
O2 C32 C33 116.5(2) . . ?
C31 C32 C33 134.1(2) . . ?
C34 C33 C32 121.2(2) . . ?
C38 C33 C32 119.8(2) . . ?
C38 C33 C34 119.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C31 C39 C41 131.8(2) . . ?
C40 C39 C31 105.9(2) . . ?
C40 C39 C41 122.2(2) . . ?
N4 C40 O2 116.2(2) . . ?
C39 C40 O2 110.1(2) . . ?
C39 C40 N4 133.8(2) . . ?
C42 C41 C39 122.4(2) . . ?
C42 C41 C46 119.6(2) . . ?
C46 C41 C39 117.8(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(2) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(2) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C47 119.1(2) . . ?
C45 C46 C41 119.4(2) . . ?
C45 C46 C47 121.5(2) . . ?
C46 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
C46 C47 C48 114.9(2) . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
N4 C48 C47 113.16(19) . . ?
N4 C48 H48 107.3 . . ?
N4 C48 C49 111.5(2) . . ?
C47 C48 H48 107.3 . . ?
C49 C48 C47 110.1(2) . . ?
C49 C48 H48 107.3 . . ?
C50 C49 C48 122.2(2) . . ?
C50 C49 C54 118.5(2) . . ?
C54 C49 C48 119.2(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.1(3) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 120.9(3) . . ?
C54 C53 H53 119.5 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.1(3) . . ?
C53 C54 H54 119.9 . . ?
N4 C55 C56 109.08(19) . . ?
N4 C55 C57 108.71(19) . . ?
N4 C55 C58 110.2(2) . . ?
C56 C55 C58 109.2(2) . . ?
C57 C55 C56 108.2(2) . . ?
C57 C55 C58 111.4(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57B C57 H57A 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
C55 C58 H58C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58C C58 H58A 109.5 . . ?
H58C C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?

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
O1 C3 C4 C5 149.5(2) . . . . ?
O1 C3 C4 C9 -31.0(3) . . . . ?
N2 C19 C20 C21 -31.4(3) . . . . ?
N2 C19 C20 C25 153.7(2) . . . . ?
C1 C2 C3 O1 179.5(2) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C10 C11 -178.7(2) . . . . ?
C1 C2 C10 C12 -0.1(4) . . . . ?
C2 C3 C4 C5 -32.7(4) . . . . ?
C2 C3 C4 C9 146.8(3) . . . . ?
C2 C10 C11 O1 -0.1(3) . . . . ?
C2 C10 C11 N2 179.9(3) . . . . ?
C2 C10 C12 C13 -44.1(4) . . . . ?
C2 C10 C12 C17 140.2(3) . . . . ?
C3 O1 C11 N2 -178.7(2) . . . . ?
C3 O1 C11 C10 1.3(3) . . . . ?
C3 C2 C10 C11 -1.1(3) . . . . ?
C3 C2 C10 C12 177.4(2) . . . . ?
C3 C4 C5 C6 -179.7(2) . . . . ?
C3 C4 C9 C8 180.0(2) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C4 C9 C8 -0.5(4) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C4 -0.4(4) . . . . ?
C9 C4 C5 C6 0.8(4) . . . . ?
C10 C2 C3 O1 2.0(3) . . . . ?
C10 C2 C3 C4 -175.9(2) . . . . ?
C10 C12 C13 C14 -173.7(2) . . . . ?
C10 C12 C17 C16 174.3(2) . . . . ?
C10 C12 C17 C18 -6.0(3) . . . . ?
C11 O1 C3 C2 -2.1(3) . . . . ?
C11 O1 C3 C4 176.24(19) . . . . ?
C11 N2 C19 C18 -17.3(3) . . . . ?
C11 N2 C19 C20 106.4(2) . . . . ?
C11 N2 C26 C27 77.8(3) . . . . ?
C11 N2 C26 C28 -41.8(3) . . . . ?
C11 N2 C26 C29 -159.8(2) . . . . ?
C11 C10 C12 C13 134.3(3) . . . . ?
C11 C10 C12 C17 -41.4(3) . . . . ?
C12 C10 C11 O1 -178.8(2) . . . . ?
C12 C10 C11 N2 1.2(4) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C12 C17 C18 C19 74.6(3) . . . . ?
C13 C12 C17 C16 -1.5(4) . . . . ?
C13 C12 C17 C18 178.2(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C12 0.3(4) . . . . ?
C15 C16 C17 C18 -179.4(2) . . . . ?
C16 C17 C18 C19 -105.7(3) . . . . ?
C17 C12 C13 C14 1.8(4) . . . . ?
C17 C18 C19 N2 -56.3(3) . . . . ?
C17 C18 C19 C20 178.15(19) . . . . ?
C18 C19 C20 C21 95.2(3) . . . . ?
C18 C19 C20 C25 -79.7(3) . . . . ?
C19 N2 C11 O1 -127.4(2) . . . . ?
C19 N2 C11 C10 52.5(4) . . . . ?
C19 N2 C26 C27 -69.2(3) . . . . ?
C19 N2 C26 C28 171.2(2) . . . . ?
C19 N2 C26 C29 53.2(3) . . . . ?
C19 C20 C21 C22 -173.4(2) . . . . ?
C19 C20 C25 C24 174.5(2) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C20 C25 C24 -0.6(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
C23 C24 C25 C20 -1.1(4) . . . . ?
C25 C20 C21 C22 1.5(4) . . . . ?
C26 N2 C11 O1 85.7(3) . . . . ?
C26 N2 C11 C10 -94.3(3) . . . . ?
C26 N2 C19 C18 129.3(2) . . . . ?
C26 N2 C19 C20 -107.0(2) . . . . ?
O2 C32 C33 C34 -156.4(2) . . . . ?
O2 C32 C33 C38 23.9(3) . . . . ?
N4 C48 C49 C50 19.5(3) . . . . ?
N4 C48 C49 C54 -164.3(2) . . . . ?
C30 C31 C32 O2 179.3(2) . . . . ?
C30 C31 C32 C33 -3.1(4) . . . . ?
C30 C31 C39 C40 179.6(2) . . . . ?
C30 C31 C39 C41 1.7(4) . . . . ?
C31 C32 C33 C34 26.1(4) . . . . ?
C31 C32 C33 C38 -153.6(3) . . . . ?
C31 C39 C40 O2 0.3(3) . . . . ?
C31 C39 C40 N4 -179.5(2) . . . . ?
C31 C39 C41 C42 43.5(4) . . . . ?
C31 C39 C41 C46 -141.7(3) . . . . ?
C32 O2 C40 N4 178.12(19) . . . . ?
C32 O2 C40 C39 -1.8(3) . . . . ?
C32 C31 C39 C40 1.2(3) . . . . ?
C32 C31 C39 C41 -176.7(2) . . . . ?
C32 C33 C34 C35 179.9(2) . . . . ?
C32 C33 C38 C37 180.0(3) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C33 C38 C37 0.3(4) . . . . ?
C34 C35 C36 C37 0.9(4) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C36 C37 C38 C33 0.4(5) . . . . ?
C38 C33 C34 C35 -0.4(4) . . . . ?
C39 C31 C32 O2 -2.3(3) . . . . ?
C39 C31 C32 C33 175.3(3) . . . . ?
C39 C41 C42 C43 173.8(2) . . . . ?
C39 C41 C46 C45 -173.7(2) . . . . ?
C39 C41 C46 C47 7.0(3) . . . . ?
C40 O2 C32 C31 2.5(3) . . . . ?
C40 O2 C32 C33 -175.57(19) . . . . ?
C40 N4 C48 C47 17.1(3) . . . . ?
C40 N4 C48 C49 -107.7(2) . . . . ?
C40 N4 C55 C56 42.9(3) . . . . ?
C40 N4 C55 C57 160.7(2) . . . . ?
C40 N4 C55 C58 -77.0(3) . . . . ?
C40 C39 C41 C42 -134.1(3) . . . . ?
C40 C39 C41 C46 40.7(3) . . . . ?
C41 C39 C40 O2 178.4(2) . . . . ?
C41 C39 C40 N4 -1.4(4) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C41 C46 C47 C48 -76.3(3) . . . . ?
C42 C41 C46 C45 1.3(4) . . . . ?
C42 C41 C46 C47 -178.0(2) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 C45 C46 C41 -0.6(4) . . . . ?
C44 C45 C46 C47 178.7(2) . . . . ?
C45 C46 C47 C48 104.4(3) . . . . ?
C46 C41 C42 C43 -0.9(4) . . . . ?
C46 C47 C48 N4 57.2(3) . . . . ?
C46 C47 C48 C49 -177.3(2) . . . . ?
C47 C48 C49 C50 -106.9(3) . . . . ?
C47 C48 C49 C54 69.2(3) . . . . ?
C48 N4 C40 O2 127.9(2) . . . . ?
C48 N4 C40 C39 -52.3(4) . . . . ?
C48 N4 C55 C56 -169.8(2) . . . . ?
C48 N4 C55 C57 -52.0(3) . . . . ?
C48 N4 C55 C58 70.3(3) . . . . ?
C48 C49 C50 C51 174.7(2) . . . . ?
C48 C49 C54 C53 -175.5(2) . . . . ?
C49 C50 C51 C52 0.6(4) . . . . ?
C50 C49 C54 C53 0.8(4) . . . . ?
C50 C51 C52 C53 0.9(4) . . . . ?
C51 C52 C53 C54 -1.5(4) . . . . ?
C52 C53 C54 C49 0.7(4) . . . . ?
C54 C49 C50 C51 -1.5(4) . . . . ?
C55 N4 C40 O2 -84.8(2) . . . . ?
C55 N4 C40 C39 95.1(3) . . . . ?
C55 N4 C48 C47 -129.8(2) . . . . ?
C55 N4 C48 C49 105.5(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.088 0.250 9.4 0.1 ?
2 0.000 0.088 0.750 9.4 0.1 ?
3 0.500 0.412 0.250 9.4 0.1 ?
4 0.500 0.588 0.750 9.4 0.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.935
_oxdiff_exptl_absorpt_empirical_full_min 0.316
