# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_hy
_database_code_depnum_ccdc_archive 'CCDC 2284543'
loop_
_audit_author_name
_audit_author_address
'Jingming Zhou'
;Fujian Institute of Microbiology
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2025-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            FAB
_chemical_name_systematic        
(Z)-3-(4-(dimethylamino)phenyl)-4-phenyl-5-(2-(piperidin-1-yl)benzylidene)furan-2(5H)-one
_chemical_formula_moiety         'C30 H30 N2 O2'
_chemical_formula_sum            'C30 H30 N2 O2'
_chemical_formula_weight         450.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   6.5167(2)
_cell_length_b                   21.0675(9)
_cell_length_c                   17.9822(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.495(4)
_cell_angle_gamma                90
_cell_volume                     2457.44(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.0350
_cell_measurement_theta_min      2.7940
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.494
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_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  57.00   0.50    0.05    --   -0.78  57.00  60.00  158
  2  ω    -57.00 -32.00   0.50    0.50    --  -77.58 145.00  22.00   50
  3  ω   -120.00 -69.00   0.50    0.50    --  -77.58 145.00  22.00  102
  4  ω    -89.00 -64.00   0.50    0.50    --  -77.58 126.00-144.00   50
  5  ω    -96.00 -59.00   0.50    0.50    --  -77.58  57.00-120.00   74
  6  ω    -41.00  22.00   0.50    0.05    --   -0.78 -57.00-150.00  126
  7  ω   -125.00 -94.00   0.50    0.50    --  -77.58 -99.00-120.00   62
  8  ω   -149.00-109.00   0.50    0.50    --  -77.58-125.00 -90.00   80
  9  ω   -133.00-108.00   0.50    0.50    --  -77.58-145.00 -29.00   50
 10  ω   -121.00 -84.00   0.50    0.50    --  -77.58-125.00  30.00   74
 11  ω   -149.00 -91.00   0.50    0.50    --  -77.58 -99.00 150.00  116
 12  ω      2.00  71.00   0.50    0.50    --   76.02 -38.00 150.00  138
 13  ω     36.00  84.00   0.50    0.50    --   76.02 -57.00 150.00   96
 14  ω     38.00 121.00   0.50    0.50    --   76.02-145.00 -29.00  166
 15  ω     79.00 147.00   0.50    0.50    --   76.02 125.00-180.00  136
 16  ω     66.00  92.00   0.50    0.50    --   76.02 145.00  22.00   52
 17  ω    107.00 144.00   0.50    0.50    --   76.02 145.00  22.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0094764000
_diffrn_orient_matrix_UB_12      -0.0634318000
_diffrn_orient_matrix_UB_13      0.0039203000
_diffrn_orient_matrix_UB_21      -0.0915994000
_diffrn_orient_matrix_UB_22      0.0014453000
_diffrn_orient_matrix_UB_23      0.0635418000
_diffrn_orient_matrix_UB_31      -0.1847650000
_diffrn_orient_matrix_UB_32      -0.0040638000
_diffrn_orient_matrix_UB_33      -0.0392842000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3287
_reflns_number_total             5481
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.015
_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)+(0.0759P)²+0.6101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1864
_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. Restrained distances
 C005-C008 \\sim C005-C0
 with sigma of 0.02
 C00R-C00W \\sim C5-C4
 with sigma of 0.02
 C00R-C00S \\sim C5-C1
 with sigma of 0.02
 C00W-C00N \\sim C4-C3
 with sigma of 0.02
 C00N-C008 \\sim C3-C0
 with sigma of 0.02
 C008-C00J \\sim C0-C2
 with sigma of 0.02
 C00J-C00S \\sim C2-C1
 with sigma of 0.02
 C005-C00N \\sim C005-C3
 with sigma of 0.04
 C005-C00J \\sim C005-C2
 with sigma of 0.04
 C00R-C00N \\sim C5-C3
 with sigma of 0.04
 C00R-C00J \\sim C5-C2
 with sigma of 0.04
 C00W-C008 \\sim C4-C0
 with sigma of 0.04
 C00W-C00S \\sim C4-C1
 with sigma of 0.04
 C00N-C00J \\sim C3-C2
 with sigma of 0.04
 C008-C00S \\sim C0-C1
 with sigma of 0.04
 C008-C005 \\sim C005-C0
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00R \\sim C00S \\sim C00W \\sim C00J \\sim C008 \\sim C00N \\sim C005: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C5 \\sim C2 \\sim C4 \\sim C3 \\sim C0 \\sim C005: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C005, C008, C00N, C00W, C00R, C00S, C00J
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C005, C0, C3, C4, C5, C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(C0)=Sof(C2)=Sof(H2)=
 Sof(C1)=Sof(H1)=1-FVAR(1)
 Sof(C00R)=Sof(H00R)=Sof(C00W)=Sof(H00W)=Sof(C00N)=Sof(H00N)=Sof(C008)=
 Sof(C00J)=Sof(H00J)=Sof(C00S)=Sof(H00S)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00D), C00O(H00E,H00G), C00U(H00U,H00V), C00X(H00Z,HA), C00Y(H00,HB)
6.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K),
 C00L(H00L), C00P(H00P), C00Q(H00Q), C00R(H00R), C00W(H00W), C00N(H00N),
 C00J(H00J), C00S(H00S), C5(H5), C4(H4), C3(H3), C2(H2), C1(H1)
6.c Fitted hexagon refined as free rotating group:
 C00R(C00W,C00N,C008,C00J,C00S), C5(C4,C3,C0,C2,C1)
6.d Idealised Me refined as rotating group:
 C00T(H00M,H00O,H00T), C00V(H00X,H00Y,H)
;
_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
O001 O 0.2641(2) 0.80089(8) 0.75156(8) 0.0612(4) Uani 1 1 d . . . . .
O002 O 0.4671(3) 0.88595(9) 0.77095(10) 0.0771(5) Uani 1 1 d . . . . .
N003 N -0.0956(3) 0.58864(10) 0.69661(12) 0.0652(6) Uani 1 1 d . . . . .
C004 C 0.5000(3) 0.81565(11) 0.66454(11) 0.0515(5) Uani 1 1 d . . . . .
C005 C 0.3825(3) 0.76452(11) 0.64349(11) 0.0509(5) Uani 1 1 d D U . . .
C006 C 0.6691(3) 0.84603(10) 0.63019(12) 0.0521(5) Uani 1 1 d . . . . .
C007 C 0.2361(3) 0.75397(11) 0.69743(12) 0.0537(5) Uani 1 1 d . . . . .
C009 C 0.4211(4) 0.84017(12) 0.73314(12) 0.0582(6) Uani 1 1 d . . . . .
C00A C -0.1611(3) 0.63600(13) 0.74512(13) 0.0621(6) Uani 1 1 d . . . . .
C00B C 0.6909(4) 0.84042(11) 0.55382(12) 0.0576(6) Uani 1 1 d . . . . .
H00B H 0.592992 0.817581 0.523731 0.069 Uiso 1 1 calc R U . . .
C00C C 0.0988(3) 0.70704(12) 0.69925(12) 0.0563(5) Uani 1 1 d . . . . .
H00C H 0.103886 0.677117 0.661446 0.068 Uiso 1 1 calc R U . . .
C00D C 1.0050(4) 0.90206(12) 0.56451(14) 0.0616(6) Uani 1 1 d . . . . .
C00E C -0.0566(3) 0.69465(12) 0.74992(13) 0.0586(6) Uani 1 1 d . . . . .
C00F C 0.8191(4) 0.88130(12) 0.67192(13) 0.0604(6) Uani 1 1 d . . . . .
H00F H 0.808818 0.886769 0.722748 0.073 Uiso 1 1 calc R U . . .
N00G N 1.1708(4) 0.92754(14) 0.53345(14) 0.0952(8) Uani 1 1 d . . . . .
C00H C 0.9820(4) 0.90834(12) 0.64048(14) 0.0650(6) Uani 1 1 d . . . . .
H00H H 1.079297 0.931398 0.670565 0.078 Uiso 1 1 calc R U . . .
C00I C 0.8519(4) 0.86755(12) 0.52225(13) 0.0638(6) Uani 1 1 d . . . . .
H00I H 0.860032 0.862956 0.471175 0.077 Uiso 1 1 calc R U . . .
C00K C -0.1199(4) 0.74080(15) 0.79870(14) 0.0724(7) Uani 1 1 d . . . . .
H00K H -0.048510 0.779019 0.803870 0.087 Uiso 1 1 calc R U . . .
C00L C -0.3298(4) 0.62746(17) 0.78633(17) 0.0813(8) Uani 1 1 d . . . . .
H00L H -0.401448 0.589227 0.782812 0.098 Uiso 1 1 calc R U . . .
C00M C 0.0979(4) 0.55740(14) 0.72294(17) 0.0761(7) Uani 1 1 d . . . . .
H00A H 0.075315 0.529511 0.764298 0.091 Uiso 1 1 calc R U . . .
H00D H 0.198413 0.589159 0.740946 0.091 Uiso 1 1 calc R U . . .
C00O C -0.2506(4) 0.54206(15) 0.66693(19) 0.0864(9) Uani 1 1 d . . . . .
H00E H -0.377509 0.563899 0.649957 0.104 Uiso 1 1 calc R U . . .
H00G H -0.279651 0.512907 0.706329 0.104 Uiso 1 1 calc R U . . .
C00P C -0.3915(5) 0.6742(2) 0.83169(18) 0.0922(10) Uani 1 1 d . . . . .
H00P H -0.506274 0.667759 0.857779 0.111 Uiso 1 1 calc R U . . .
C00Q C -0.2862(5) 0.73076(18) 0.83934(16) 0.0869(9) Uani 1 1 d . . . . .
H00Q H -0.326609 0.761916 0.871561 0.104 Uiso 1 1 calc R U . . .
C00R C 0.470(2) 0.6463(4) 0.4558(5) 0.067(2) Uani 0.50(3) 1 d DG U P A 1
H00R H 0.492822 0.620938 0.415081 0.081 Uiso 0.50(3) 1 calc R U P A 1
C00W C 0.278(2) 0.6741(6) 0.4602(4) 0.070(2) Uani 0.50(3) 1 d DG U P A 1
H00W H 0.172435 0.667258 0.422483 0.084 Uiso 0.50(3) 1 calc R U P A 1
C00N C 0.2439(15) 0.7121(6) 0.5210(6) 0.0630(19) Uani 0.50(3) 1 d DG U P A 1
H00N H 0.115441 0.730646 0.523981 0.076 Uiso 0.50(3) 1 calc R U P A 1
C008 C 0.4017(17) 0.7223(6) 0.5774(6) 0.052(2) Uani 0.50(3) 1 d DG U P A 1
C00J C 0.5936(17) 0.6946(6) 0.5730(6) 0.064(2) Uani 0.50(3) 1 d DG U P A 1
H00J H 0.699220 0.701397 0.610678 0.076 Uiso 0.50(3) 1 calc R U P A 1
C00S C 0.628(2) 0.6566(4) 0.5121(6) 0.070(2) Uani 0.50(3) 1 d DG U P A 1
H00S H 0.756218 0.638008 0.509180 0.084 Uiso 0.50(3) 1 calc R U P A 1
C00T C 1.3098(5) 0.97093(17) 0.5753(2) 0.0939(10) Uani 1 1 d . . . . .
H00M H 1.246984 1.012118 0.576134 0.141 Uiso 1 1 calc R U . . .
H00O H 1.435907 0.973855 0.551931 0.141 Uiso 1 1 calc R U . . .
H00T H 1.338632 0.955639 0.625454 0.141 Uiso 1 1 calc R U . . .
C00U C 0.1812(5) 0.51939(17) 0.6615(2) 0.0966(10) Uani 1 1 d . . . . .
H00U H 0.304155 0.496851 0.681411 0.116 Uiso 1 1 calc R U . . .
H00V H 0.219328 0.547922 0.622767 0.116 Uiso 1 1 calc R U . . .
C00V C 1.1964(5) 0.9189(2) 0.45563(19) 0.1010(10) Uani 1 1 d . . . . .
H00X H 1.171841 0.875252 0.442254 0.152 Uiso 1 1 calc R U . . .
H00Y H 1.334428 0.930294 0.446490 0.152 Uiso 1 1 calc R U . . .
H H 1.100194 0.945363 0.426154 0.152 Uiso 1 1 calc R U . . .
C00X C 0.0225(6) 0.47201(17) 0.6278(2) 0.1071(11) Uani 1 1 d . . . . .
H00Z H 0.073561 0.451400 0.585016 0.129 Uiso 1 1 calc R U . . .
HA H -0.001235 0.439654 0.664398 0.129 Uiso 1 1 calc R U . . .
C00Y C -0.1766(6) 0.50589(17) 0.6039(2) 0.1045(11) Uani 1 1 d . . . . .
H00 H -0.155777 0.534734 0.563290 0.125 Uiso 1 1 calc R U . . .
HB H -0.280369 0.475117 0.585838 0.125 Uiso 1 1 calc R U . . .
C5 C 0.380(3) 0.6542(4) 0.4465(4) 0.070(3) Uani 0.50(3) 1 d DG U P A 2
H5 H 0.377385 0.630830 0.402532 0.084 Uiso 0.50(3) 1 calc R U P A 2
C4 C 0.211(2) 0.6909(6) 0.4608(5) 0.081(2) Uani 0.50(3) 1 d DG U P A 2
H4 H 0.095362 0.692152 0.426417 0.097 Uiso 0.50(3) 1 calc R U P A 2
C3 C 0.2157(15) 0.7259(7) 0.5265(7) 0.073(2) Uani 0.50(3) 1 d DG U P A 2
H3 H 0.102661 0.750435 0.536103 0.088 Uiso 0.50(3) 1 calc R U P A 2
C0 C 0.3891(17) 0.7240(7) 0.5779(6) 0.054(2) Uani 0.50(3) 1 d DG U P A 2
C2 C 0.5580(17) 0.6873(6) 0.5636(6) 0.0607(19) Uani 0.50(3) 1 d DG U P A 2
H2 H 0.674007 0.686076 0.598022 0.073 Uiso 0.50(3) 1 calc R U P A 2
C1 C 0.554(2) 0.6524(4) 0.4979(6) 0.070(2) Uani 0.50(3) 1 d DG U P A 2
H1 H 0.666712 0.627792 0.488336 0.083 Uiso 0.50(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.387(3) . ?
O001 C009 1.381(3) . ?
O002 C009 1.202(3) . ?
N003 C00A 1.418(4) . ?
N003 C00M 1.461(3) . ?
N003 C00O 1.471(3) . ?
C004 C005 1.354(3) . ?
C004 C006 1.461(3) . ?
C004 C009 1.475(3) . ?
C005 C007 1.442(3) . ?
C005 C008 1.499(6) . ?
C005 C0 1.459(6) . ?
C006 C00B 1.399(3) . ?
C006 C00F 1.389(3) . ?
C007 C00C 1.336(3) . ?
C00A C00E 1.410(3) . ?
C00A C00L 1.395(4) . ?
C00B H00B 0.9300 . ?
C00B C00I 1.365(3) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.449(3) . ?
C00D N00G 1.372(3) . ?
C00D C00H 1.395(3) . ?
C00D C00I 1.399(3) . ?
C00E C00K 1.398(4) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.374(3) . ?
N00G C00T 1.446(4) . ?
N00G C00V 1.437(4) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.380(4) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.364(5) . ?
C00M H00A 0.9700 . ?
C00M H00D 0.9700 . ?
C00M C00U 1.507(5) . ?
C00O H00E 0.9700 . ?
C00O H00G 0.9700 . ?
C00O C00Y 1.484(5) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.375(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00W 1.3900 . ?
C00R C00S 1.3900 . ?
C00W H00W 0.9300 . ?
C00W C00N 1.3900 . ?
C00N H00N 0.9300 . ?
C00N C008 1.3900 . ?
C008 C00J 1.3900 . ?
C00J H00J 0.9300 . ?
C00J C00S 1.3900 . ?
C00S H00S 0.9300 . ?
C00T H00M 0.9600 . ?
C00T H00O 0.9600 . ?
C00T H00T 0.9600 . ?
C00U H00U 0.9700 . ?
C00U H00V 0.9700 . ?
C00U C00X 1.521(5) . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?
C00V H 0.9600 . ?
C00X H00Z 0.9700 . ?
C00X HA 0.9700 . ?
C00X C00Y 1.507(5) . ?
C00Y H00 0.9700 . ?
C00Y HB 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C5 C1 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C0 1.3900 . ?
C0 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C1 H1 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
C009 O001 C007 108.03(16) . . ?
C00A N003 C00M 114.8(2) . . ?
C00A N003 C00O 117.1(2) . . ?
C00M N003 C00O 111.0(2) . . ?
C005 C004 C006 131.2(2) . . ?
C005 C004 C009 106.22(19) . . ?
C006 C004 C009 122.52(19) . . ?
C004 C005 C007 109.12(18) . . ?
C004 C005 C008 127.3(6) . . ?
C004 C005 C0 129.2(7) . . ?
C007 C005 C008 123.5(6) . . ?
C007 C005 C0 121.7(7) . . ?
C00B C006 C004 121.96(19) . . ?
C00F C006 C004 121.73(19) . . ?
C00F C006 C00B 116.3(2) . . ?
O001 C007 C005 108.13(18) . . ?
C00C C007 O001 123.6(2) . . ?
C00C C007 C005 128.2(2) . . ?
O001 C009 C004 108.46(18) . . ?
O002 C009 O001 119.7(2) . . ?
O002 C009 C004 131.8(2) . . ?
C00E C00A N003 118.8(2) . . ?
C00L C00A N003 122.3(3) . . ?
C00L C00A C00E 118.8(3) . . ?
C006 C00B H00B 119.1 . . ?
C00I C00B C006 121.8(2) . . ?
C00I C00B H00B 119.1 . . ?
C007 C00C H00C 114.4 . . ?
C007 C00C C00E 131.2(2) . . ?
C00E C00C H00C 114.4 . . ?
N00G C00D C00H 121.6(2) . . ?
N00G C00D C00I 122.0(2) . . ?
C00H C00D C00I 116.3(2) . . ?
C00A C00E C00C 118.8(2) . . ?
C00K C00E C00A 118.6(2) . . ?
C00K C00E C00C 122.4(2) . . ?
C006 C00F H00F 119.0 . . ?
C00H C00F C006 122.1(2) . . ?
C00H C00F H00F 119.0 . . ?
C00D N00G C00T 120.9(2) . . ?
C00D N00G C00V 121.1(3) . . ?
C00V N00G C00T 117.5(2) . . ?
C00D C00H H00H 119.2 . . ?
C00F C00H C00D 121.6(2) . . ?
C00F C00H H00H 119.2 . . ?
C00B C00I C00D 121.9(2) . . ?
C00B C00I H00I 119.1 . . ?
C00D C00I H00I 119.1 . . ?
C00E C00K H00K 119.3 . . ?
C00Q C00K C00E 121.3(3) . . ?
C00Q C00K H00K 119.3 . . ?
C00A C00L H00L 119.4 . . ?
C00P C00L C00A 121.1(3) . . ?
C00P C00L H00L 119.4 . . ?
N003 C00M H00A 109.4 . . ?
N003 C00M H00D 109.4 . . ?
N003 C00M C00U 111.2(2) . . ?
H00A C00M H00D 108.0 . . ?
C00U C00M H00A 109.4 . . ?
C00U C00M H00D 109.4 . . ?
N003 C00O H00E 109.4 . . ?
N003 C00O H00G 109.4 . . ?
N003 C00O C00Y 111.0(3) . . ?
H00E C00O H00G 108.0 . . ?
C00Y C00O H00E 109.4 . . ?
C00Y C00O H00G 109.4 . . ?
C00L C00P H00P 119.6 . . ?
C00L C00P C00Q 120.8(3) . . ?
C00Q C00P H00P 119.6 . . ?
C00K C00Q H00Q 120.4 . . ?
C00P C00Q C00K 119.3(3) . . ?
C00P C00Q H00Q 120.4 . . ?
C00W C00R H00R 120.0 . . ?
C00W C00R C00S 120.0 . . ?
C00S C00R H00R 120.0 . . ?
C00R C00W H00W 120.0 . . ?
C00R C00W C00N 120.0 . . ?
C00N C00W H00W 120.0 . . ?
C00W C00N H00N 120.0 . . ?
C008 C00N C00W 120.0 . . ?
C008 C00N H00N 120.0 . . ?
C00N C008 C005 123.9(6) . . ?
C00N C008 C00J 120.0 . . ?
C00J C008 C005 116.0(6) . . ?
C008 C00J H00J 120.0 . . ?
C00S C00J C008 120.0 . . ?
C00S C00J H00J 120.0 . . ?
C00R C00S H00S 120.0 . . ?
C00J C00S C00R 120.0 . . ?
C00J C00S H00S 120.0 . . ?
N00G C00T H00M 109.5 . . ?
N00G C00T H00O 109.5 . . ?
N00G C00T H00T 109.5 . . ?
H00M C00T H00O 109.5 . . ?
H00M C00T H00T 109.5 . . ?
H00O C00T H00T 109.5 . . ?
C00M C00U H00U 109.4 . . ?
C00M C00U H00V 109.4 . . ?
C00M C00U C00X 111.2(3) . . ?
H00U C00U H00V 108.0 . . ?
C00X C00U H00U 109.4 . . ?
C00X C00U H00V 109.4 . . ?
N00G C00V H00X 109.5 . . ?
N00G C00V H00Y 109.5 . . ?
N00G C00V H 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
H00X C00V H 109.5 . . ?
H00Y C00V H 109.5 . . ?
C00U C00X H00Z 109.7 . . ?
C00U C00X HA 109.7 . . ?
H00Z C00X HA 108.2 . . ?
C00Y C00X C00U 109.7(3) . . ?
C00Y C00X H00Z 109.7 . . ?
C00Y C00X HA 109.7 . . ?
C00O C00Y C00X 111.1(3) . . ?
C00O C00Y H00 109.4 . . ?
C00O C00Y HB 109.4 . . ?
C00X C00Y H00 109.4 . . ?
C00X C00Y HB 109.4 . . ?
H00 C00Y HB 108.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C1 120.0 . . ?
C1 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C0 C3 C4 120.0 . . ?
C0 C3 H3 120.0 . . ?
C3 C0 C005 115.9(7) . . ?
C2 C0 C005 124.1(7) . . ?
C2 C0 C3 120.0 . . ?
C0 C2 H2 120.0 . . ?
C0 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C5 C1 H1 120.0 . . ?
C2 C1 C5 120.0 . . ?
C2 C1 H1 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
O001 C007 C00C C00E 4.7(4) . . . . ?
N003 C00A C00E C00C 6.7(3) . . . . ?
N003 C00A C00E C00K -179.0(2) . . . . ?
N003 C00A C00L C00P -178.9(2) . . . . ?
N003 C00M C00U C00X -55.1(4) . . . . ?
N003 C00O C00Y C00X 58.3(4) . . . . ?
C004 C005 C007 O001 1.2(2) . . . . ?
C004 C005 C007 C00C -176.8(2) . . . . ?
C004 C005 C008 C00N -121.8(7) . . . . ?
C004 C005 C008 C00J 55.7(9) . . . . ?
C004 C005 C0 C3 -114.6(6) . . . . ?
C004 C005 C0 C2 62.6(12) . . . . ?
C004 C006 C00B C00I -178.3(2) . . . . ?
C004 C006 C00F C00H 177.9(2) . . . . ?
C005 C004 C006 C00B 24.0(4) . . . . ?
C005 C004 C006 C00F -154.9(2) . . . . ?
C005 C004 C009 O001 2.2(3) . . . . ?
C005 C004 C009 O002 -176.2(3) . . . . ?
C005 C007 C00C C00E -177.7(2) . . . . ?
C005 C008 C00J C00S -177.6(11) . . . . ?
C005 C0 C2 C1 -177.0(14) . . . . ?
C006 C004 C005 C007 179.8(2) . . . . ?
C006 C004 C005 C008 2.5(7) . . . . ?
C006 C004 C005 C0 -0.8(7) . . . . ?
C006 C004 C009 O001 -179.40(19) . . . . ?
C006 C004 C009 O002 2.2(4) . . . . ?
C006 C00B C00I C00D 0.5(4) . . . . ?
C006 C00F C00H C00D 0.3(4) . . . . ?
C007 O001 C009 O002 177.2(2) . . . . ?
C007 O001 C009 C004 -1.5(2) . . . . ?
C007 C005 C008 C00N 61.2(10) . . . . ?
C007 C005 C008 C00J -121.3(5) . . . . ?
C007 C005 C0 C3 64.8(9) . . . . ?
C007 C005 C0 C2 -118.1(7) . . . . ?
C007 C00C C00E C00A -170.7(2) . . . . ?
C007 C00C C00E C00K 15.2(4) . . . . ?
C009 O001 C007 C005 0.3(2) . . . . ?
C009 O001 C007 C00C 178.3(2) . . . . ?
C009 C004 C005 C007 -2.0(2) . . . . ?
C009 C004 C005 C008 -179.3(6) . . . . ?
C009 C004 C005 C0 177.4(7) . . . . ?
C009 C004 C006 C00B -153.9(2) . . . . ?
C009 C004 C006 C00F 27.1(3) . . . . ?
C00A N003 C00M C00U -166.8(2) . . . . ?
C00A N003 C00O C00Y 166.2(2) . . . . ?
C00A C00E C00K C00Q -2.6(4) . . . . ?
C00A C00L C00P C00Q -1.4(4) . . . . ?
C00B C006 C00F C00H -1.1(4) . . . . ?
C00C C00E C00K C00Q 171.4(2) . . . . ?
C00E C00A C00L C00P -1.2(4) . . . . ?
C00E C00K C00Q C00P 0.0(4) . . . . ?
C00F C006 C00B C00I 0.7(3) . . . . ?
N00G C00D C00H C00F -178.1(3) . . . . ?
N00G C00D C00I C00B 177.7(3) . . . . ?
C00H C00D N00G C00T -10.6(5) . . . . ?
C00H C00D N00G C00V 177.8(3) . . . . ?
C00H C00D C00I C00B -1.3(4) . . . . ?
C00I C00D N00G C00T 170.5(3) . . . . ?
C00I C00D N00G C00V -1.1(5) . . . . ?
C00I C00D C00H C00F 0.8(4) . . . . ?
C00L C00A C00E C00C -171.1(2) . . . . ?
C00L C00A C00E C00K 3.2(3) . . . . ?
C00L C00P C00Q C00K 2.0(4) . . . . ?
C00M N003 C00A C00E 73.6(3) . . . . ?
C00M N003 C00A C00L -108.7(3) . . . . ?
C00M N003 C00O C00Y -59.3(3) . . . . ?
C00M C00U C00X C00Y 53.3(4) . . . . ?
C00O N003 C00A C00E -153.5(2) . . . . ?
C00O N003 C00A C00L 24.2(3) . . . . ?
C00O N003 C00M C00U 57.5(3) . . . . ?
C00R C00W C00N C008 0.0 . . . . ?
C00W C00R C00S C00J 0.0 . . . . ?
C00W C00N C008 C005 177.4(12) . . . . ?
C00W C00N C008 C00J 0.0 . . . . ?
C00N C008 C00J C00S 0.0 . . . . ?
C008 C005 C007 O001 178.6(6) . . . . ?
C008 C005 C007 C00C 0.7(6) . . . . ?
C008 C00J C00S C00R 0.0 . . . . ?
C00S C00R C00W C00N 0.0 . . . . ?
C00U C00X C00Y C00O -55.0(4) . . . . ?
C5 C4 C3 C0 0.0 . . . . ?
C4 C5 C1 C2 0.0 . . . . ?
C4 C3 C0 C005 177.3(12) . . . . ?
C4 C3 C0 C2 0.0 . . . . ?
C3 C0 C2 C1 0.0 . . . . ?
C0 C005 C007 O001 -178.3(6) . . . . ?
C0 C005 C007 C00C 3.8(7) . . . . ?
C0 C2 C1 C5 0.0 . . . . ?
C1 C5 C4 C3 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.188
_oxdiff_exptl_absorpt_empirical_full_min 0.571
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
####################################################################### 
# 
# 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_r-n_rt1_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2284616'
loop_
_audit_author_name
_audit_author_address
'Jingming Zhou'
;Fujian Institute of Microbiology
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2025-03-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            FB
_chemical_name_systematic        
(Z)-3-(4-(dimethylamino)phenyl)-4-phenyl-5-(2-(pyrrolidin-1-yl)benzylidene)furan-2(5H)-one
_chemical_formula_moiety         'C29 H28 N2 O2'
_chemical_formula_sum            'C29 H28 N2 O2'
_chemical_formula_weight         436.53
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4373(8)
_cell_length_b                   10.0005(11)
_cell_length_c                   21.835(2)
_cell_angle_alpha                93.642(9)
_cell_angle_beta                 94.017(9)
_cell_angle_gamma                106.807(10)
_cell_volume                     1337.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    301.1(2)
_cell_measurement_theta_max      29.3180
_cell_measurement_theta_min      1.9160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull orangish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.768
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11639
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.644
_diffrn_reflns_theta_min         1.877
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.1(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  18.00   0.50    8.00    --    0.67 -99.00 -90.00   72
  2  ω     -6.00  70.00   0.50    8.00    --   -1.14  37.00   0.00  152
  3  ω    -13.00  42.00   0.50    8.00    --   -1.14  37.00 150.00  110
  4  ω    -14.00  64.00   0.50    8.00    --   -1.14  19.00 -90.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0207205000
_diffrn_orient_matrix_UB_12      0.0075832000
_diffrn_orient_matrix_UB_13      0.0325633000
_diffrn_orient_matrix_UB_21      -0.0632319000
_diffrn_orient_matrix_UB_22      -0.0706203000
_diffrn_orient_matrix_UB_23      0.0012826000
_diffrn_orient_matrix_UB_31      0.0945283000
_diffrn_orient_matrix_UB_32      -0.0220769000
_diffrn_orient_matrix_UB_33      -0.0025799000
_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              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2983
_reflns_number_total             5784
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      0.988
_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)+(0.1639P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2722
_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
C00U \\sim N003 \\sim C00V \\sim C00Y \\sim C00X \\sim C00J: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C00J \\sim N003 \\sim C00U \\sim C00X \\sim C00Y \\sim C00V: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C00U(H00S,H00U), C00V(H00V,H00W), C00X(H00X,H00Y), C00Y(H00Z,H)
4.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00R(H00R), C00T(H00T)
4.c Idealised Me refined as rotating group:
 C00Q(H00A,H00C,H00D), C00S(H00F,H00J,H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.6952(3) 0.34647(18) 0.22004(10) 0.0599(5) Uani 1 1 d . . . . .
O002 O 0.4349(4) 0.2117(2) 0.27045(12) 0.0777(7) Uani 1 1 d . . . . .
N003 N 1.1999(4) 0.6898(3) 0.09366(13) 0.0766(8) Uani 1 1 d . U . . .
C004 C 0.7001(4) 0.7155(3) 0.25148(13) 0.0504(6) Uani 1 1 d . . . . .
C005 C 0.6577(4) 0.5617(3) 0.25010(13) 0.0495(6) Uani 1 1 d . . . . .
C006 C 0.3375(4) 0.4820(3) 0.31665(13) 0.0503(6) Uani 1 1 d . . . . .
C007 C 0.5016(4) 0.4659(3) 0.27625(13) 0.0511(7) Uani 1 1 d . . . . .
C008 C 0.3563(4) 0.6071(3) 0.35110(14) 0.0561(7) Uani 1 1 d . . . . .
H008 H 0.478890 0.682982 0.348869 0.067 Uiso 1 1 calc R U . . .
C009 C 0.7793(4) 0.4887(3) 0.21447(13) 0.0525(7) Uani 1 1 d . . . . .
N00A N -0.1458(5) 0.5286(3) 0.42984(16) 0.0872(9) Uani 1 1 d . . . . .
C00B C 0.5354(4) 0.7711(3) 0.23337(15) 0.0596(7) Uani 1 1 d . . . . .
H00B H 0.396782 0.711474 0.220727 0.072 Uiso 1 1 calc R U . . .
C00C C 0.5271(5) 0.3273(3) 0.25790(15) 0.0583(7) Uani 1 1 d . . . . .
C00D C 1.0687(4) 0.4741(3) 0.14332(14) 0.0611(8) Uani 1 1 d . . . . .
C00E C -0.0056(5) 0.3867(3) 0.36022(15) 0.0644(8) Uani 1 1 d . . . . .
H00E H -0.126580 0.310206 0.363132 0.077 Uiso 1 1 calc R U . . .
C00F C 0.0126(5) 0.5134(3) 0.39369(14) 0.0614(7) Uani 1 1 d . . . . .
C00G C 0.1999(5) 0.6226(3) 0.38844(14) 0.0614(8) Uani 1 1 d . . . . .
H00G H 0.220041 0.708434 0.410770 0.074 Uiso 1 1 calc R U . . .
C00H C 0.9385(4) 0.5405(3) 0.17947(14) 0.0571(7) Uani 1 1 d . . . . .
H00H H 0.973255 0.637087 0.177686 0.068 Uiso 1 1 calc R U . . .
C00I C 0.1518(4) 0.3722(3) 0.32289(14) 0.0596(7) Uani 1 1 d . . . . .
H00I H 0.133226 0.285984 0.301086 0.072 Uiso 1 1 calc R U . . .
C00J C 1.2106(5) 0.5556(4) 0.10359(14) 0.0669(8) Uani 1 1 d . U . . .
C00K C 0.9054(5) 0.8056(3) 0.27139(16) 0.0645(8) Uani 1 1 d . . . . .
H00K H 1.017041 0.769834 0.284957 0.077 Uiso 1 1 calc R U . . .
C00L C 0.5739(6) 0.9139(3) 0.23382(17) 0.0725(9) Uani 1 1 d . . . . .
H00L H 0.462074 0.950245 0.220964 0.087 Uiso 1 1 calc R U . . .
C00M C 0.7762(6) 1.0024(3) 0.25310(18) 0.0792(10) Uani 1 1 d . . . . .
H00M H 0.801109 1.098925 0.254169 0.095 Uiso 1 1 calc R U . . .
C00N C 0.9429(5) 0.9491(3) 0.27092(19) 0.0795(10) Uani 1 1 d . . . . .
H00N H 1.081573 1.009603 0.282731 0.095 Uiso 1 1 calc R U . . .
C00O C 1.0739(6) 0.3376(4) 0.15037(17) 0.0786(10) Uani 1 1 d . . . . .
H00O H 0.973819 0.280992 0.173635 0.094 Uiso 1 1 calc R U . . .
C00P C 1.3648(6) 0.5005(5) 0.07927(17) 0.0860(11) Uani 1 1 d . . . . .
H00P H 1.465971 0.554915 0.055618 0.103 Uiso 1 1 calc R U . . .
C00Q C -0.1383(6) 0.6630(4) 0.4588(2) 0.0904(11) Uani 1 1 d . . . . .
H00A H -0.016799 0.693523 0.489728 0.136 Uiso 1 1 calc R U . . .
H00C H -0.270938 0.655740 0.477750 0.136 Uiso 1 1 calc R U . . .
H00D H -0.122242 0.729730 0.428467 0.136 Uiso 1 1 calc R U . . .
C00R C 1.3717(7) 0.3678(6) 0.08922(19) 0.0957(13) Uani 1 1 d . . . . .
H00R H 1.477520 0.333836 0.072514 0.115 Uiso 1 1 calc R U . . .
C00S C -0.3259(6) 0.4113(4) 0.4411(2) 0.0915(12) Uani 1 1 d . . . . .
H00F H -0.413558 0.441893 0.469481 0.137 Uiso 1 1 calc R U . . .
H00J H -0.271546 0.340604 0.458219 0.137 Uiso 1 1 calc R U . . .
H00Q H -0.412836 0.373229 0.402956 0.137 Uiso 1 1 calc R U . . .
C00T C 1.2243(7) 0.2849(5) 0.12355(19) 0.0942(12) Uani 1 1 d . . . . .
H00T H 1.225719 0.193591 0.128705 0.113 Uiso 1 1 calc R U . . .
C00U C 0.9988(7) 0.7042(5) 0.0629(2) 0.1040(13) Uani 1 1 d . U . . .
H00S H 0.878770 0.675235 0.088354 0.125 Uiso 1 1 calc R U . . .
H00U H 0.960947 0.648079 0.023609 0.125 Uiso 1 1 calc R U . . .
C00V C 1.3750(8) 0.7897(5) 0.0672(2) 0.1144(15) Uani 1 1 d . U . . .
H00V H 1.401575 0.751912 0.027449 0.137 Uiso 1 1 calc R U . . .
H00W H 1.508750 0.814795 0.094327 0.137 Uiso 1 1 calc R U . . .
C00X C 1.0492(10) 0.8552(6) 0.0541(3) 0.1416(18) Uani 1 1 d . U . . .
H00X H 0.986591 0.902030 0.084861 0.170 Uiso 1 1 calc R U . . .
H00Y H 0.990278 0.868259 0.013545 0.170 Uiso 1 1 calc R U . . .
C00Y C 1.2917(10) 0.9132(6) 0.0606(3) 0.1422(18) Uani 1 1 d . U . . .
H00Z H 1.342316 0.959836 0.024425 0.171 Uiso 1 1 calc R U . . .
H H 1.340480 0.979948 0.096592 0.171 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
O001 C009 1.385(3) . ?
O001 C00C 1.384(3) . ?
O002 C00C 1.196(3) . ?
N003 C00J 1.393(4) . ?
N003 C00U 1.465(5) . ?
N003 C00V 1.455(5) . ?
C004 C005 1.480(4) . ?
C004 C00B 1.378(4) . ?
C004 C00K 1.388(4) . ?
C005 C007 1.359(4) . ?
C005 C009 1.447(4) . ?
C006 C007 1.460(4) . ?
C006 C008 1.387(4) . ?
C006 C00I 1.392(4) . ?
C007 C00C 1.476(4) . ?
C008 H008 0.9300 . ?
C008 C00G 1.375(4) . ?
C009 C00H 1.325(4) . ?
N00A C00F 1.369(4) . ?
N00A C00Q 1.436(4) . ?
N00A C00S 1.439(4) . ?
C00B H00B 0.9300 . ?
C00B C00L 1.377(4) . ?
C00D C00H 1.454(4) . ?
C00D C00J 1.422(4) . ?
C00D C00O 1.394(4) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.392(4) . ?
C00E C00I 1.377(4) . ?
C00F C00G 1.390(4) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00P 1.387(5) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.386(4) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.366(5) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.373(5) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.376(5) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.371(6) . ?
C00Q H00A 0.9600 . ?
C00Q H00C 0.9600 . ?
C00Q H00D 0.9600 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.369(6) . ?
C00S H00F 0.9600 . ?
C00S H00J 0.9600 . ?
C00S H00Q 0.9600 . ?
C00T H00T 0.9300 . ?
C00U H00S 0.9700 . ?
C00U H00U 0.9700 . ?
C00U C00X 1.478(6) . ?
C00V H00V 0.9700 . ?
C00V H00W 0.9700 . ?
C00V C00Y 1.492(7) . ?
C00X H00X 0.9700 . ?
C00X H00Y 0.9700 . ?
C00X C00Y 1.493(7) . ?
C00Y H00Z 0.9700 . ?
C00Y H 0.9700 . ?

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
C00C O001 C009 108.3(2) . . ?
C00J N003 C00U 118.4(3) . . ?
C00J N003 C00V 121.2(3) . . ?
C00V N003 C00U 105.0(3) . . ?
C00B C004 C005 120.3(2) . . ?
C00B C004 C00K 119.1(3) . . ?
C00K C004 C005 120.6(2) . . ?
C007 C005 C004 129.2(2) . . ?
C007 C005 C009 108.8(2) . . ?
C009 C005 C004 121.9(2) . . ?
C008 C006 C007 122.4(2) . . ?
C008 C006 C00I 115.8(2) . . ?
C00I C006 C007 121.8(2) . . ?
C005 C007 C006 131.6(2) . . ?
C005 C007 C00C 106.4(2) . . ?
C006 C007 C00C 121.9(2) . . ?
C006 C008 H008 118.9 . . ?
C00G C008 C006 122.3(3) . . ?
C00G C008 H008 118.9 . . ?
O001 C009 C005 108.2(2) . . ?
C00H C009 O001 122.8(2) . . ?
C00H C009 C005 129.0(3) . . ?
C00F N00A C00Q 121.2(3) . . ?
C00F N00A C00S 121.9(3) . . ?
C00Q N00A C00S 116.9(3) . . ?
C004 C00B H00B 119.7 . . ?
C00L C00B C004 120.7(3) . . ?
C00L C00B H00B 119.7 . . ?
O001 C00C C007 108.3(2) . . ?
O002 C00C O001 119.5(2) . . ?
O002 C00C C007 132.3(3) . . ?
C00J C00D C00H 118.7(3) . . ?
C00O C00D C00H 122.3(3) . . ?
C00O C00D C00J 118.8(3) . . ?
C00F C00E H00E 119.3 . . ?
C00I C00E H00E 119.3 . . ?
C00I C00E C00F 121.4(3) . . ?
N00A C00F C00E 121.4(3) . . ?
N00A C00F C00G 122.2(3) . . ?
C00G C00F C00E 116.4(3) . . ?
C008 C00G C00F 121.8(3) . . ?
C008 C00G H00G 119.1 . . ?
C00F C00G H00G 119.1 . . ?
C009 C00H C00D 131.8(3) . . ?
C009 C00H H00H 114.1 . . ?
C00D C00H H00H 114.1 . . ?
C006 C00I H00I 118.8 . . ?
C00E C00I C006 122.3(3) . . ?
C00E C00I H00I 118.8 . . ?
N003 C00J C00D 119.5(3) . . ?
C00P C00J N003 122.5(3) . . ?
C00P C00J C00D 117.8(3) . . ?
C004 C00K H00K 120.2 . . ?
C00N C00K C004 119.6(3) . . ?
C00N C00K H00K 120.2 . . ?
C00B C00L H00L 120.0 . . ?
C00M C00L C00B 120.1(3) . . ?
C00M C00L H00L 120.0 . . ?
C00L C00M H00M 119.9 . . ?
C00L C00M C00N 120.1(3) . . ?
C00N C00M H00M 119.9 . . ?
C00K C00N H00N 119.9 . . ?
C00M C00N C00K 120.3(3) . . ?
C00M C00N H00N 119.9 . . ?
C00D C00O H00O 119.4 . . ?
C00T C00O C00D 121.2(4) . . ?
C00T C00O H00O 119.4 . . ?
C00J C00P H00P 119.2 . . ?
C00R C00P C00J 121.7(4) . . ?
C00R C00P H00P 119.2 . . ?
N00A C00Q H00A 109.5 . . ?
N00A C00Q H00C 109.5 . . ?
N00A C00Q H00D 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00A C00Q H00D 109.5 . . ?
H00C C00Q H00D 109.5 . . ?
C00P C00R H00R 119.7 . . ?
C00T C00R C00P 120.5(3) . . ?
C00T C00R H00R 119.7 . . ?
N00A C00S H00F 109.5 . . ?
N00A C00S H00J 109.5 . . ?
N00A C00S H00Q 109.5 . . ?
H00F C00S H00J 109.5 . . ?
H00F C00S H00Q 109.5 . . ?
H00J C00S H00Q 109.5 . . ?
C00O C00T H00T 120.2 . . ?
C00R C00T C00O 119.6(4) . . ?
C00R C00T H00T 120.2 . . ?
N003 C00U H00S 110.8 . . ?
N003 C00U H00U 110.8 . . ?
N003 C00U C00X 104.5(4) . . ?
H00S C00U H00U 108.9 . . ?
C00X C00U H00S 110.8 . . ?
C00X C00U H00U 110.8 . . ?
N003 C00V H00V 111.0 . . ?
N003 C00V H00W 111.0 . . ?
N003 C00V C00Y 103.6(4) . . ?
H00V C00V H00W 109.0 . . ?
C00Y C00V H00V 111.0 . . ?
C00Y C00V H00W 111.0 . . ?
C00U C00X H00X 110.4 . . ?
C00U C00X H00Y 110.4 . . ?
C00U C00X C00Y 106.6(4) . . ?
H00X C00X H00Y 108.6 . . ?
C00Y C00X H00X 110.4 . . ?
C00Y C00X H00Y 110.4 . . ?
C00V C00Y C00X 105.4(5) . . ?
C00V C00Y H00Z 110.7 . . ?
C00V C00Y H 110.7 . . ?
C00X C00Y H00Z 110.7 . . ?
C00X C00Y H 110.7 . . ?
H00Z C00Y H 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C009 C00H C00D -4.0(5) . . . . ?
N003 C00J C00P C00R -179.5(3) . . . . ?
N003 C00U C00X C00Y 18.2(6) . . . . ?
N003 C00V C00Y C00X -26.7(6) . . . . ?
C004 C005 C007 C006 -4.7(5) . . . . ?
C004 C005 C007 C00C 177.3(3) . . . . ?
C004 C005 C009 O001 -177.0(2) . . . . ?
C004 C005 C009 C00H 0.2(5) . . . . ?
C004 C00B C00L C00M -0.9(5) . . . . ?
C004 C00K C00N C00M 2.5(5) . . . . ?
C005 C004 C00B C00L -179.2(3) . . . . ?
C005 C004 C00K C00N 178.5(3) . . . . ?
C005 C007 C00C O001 -1.5(3) . . . . ?
C005 C007 C00C O002 177.3(3) . . . . ?
C005 C009 C00H C00D 179.1(3) . . . . ?
C006 C007 C00C O001 -179.7(2) . . . . ?
C006 C007 C00C O002 -0.9(5) . . . . ?
C006 C008 C00G C00F -0.2(5) . . . . ?
C007 C005 C009 O001 -0.6(3) . . . . ?
C007 C005 C009 C00H 176.7(3) . . . . ?
C007 C006 C008 C00G 179.0(3) . . . . ?
C007 C006 C00I C00E -179.1(3) . . . . ?
C008 C006 C007 C005 -20.5(5) . . . . ?
C008 C006 C007 C00C 157.2(3) . . . . ?
C008 C006 C00I C00E 0.9(5) . . . . ?
C009 O001 C00C O002 -177.8(3) . . . . ?
C009 O001 C00C C007 1.1(3) . . . . ?
C009 C005 C007 C006 179.3(3) . . . . ?
C009 C005 C007 C00C 1.3(3) . . . . ?
N00A C00F C00G C008 -178.8(3) . . . . ?
C00B C004 C005 C007 -53.7(4) . . . . ?
C00B C004 C005 C009 121.9(3) . . . . ?
C00B C004 C00K C00N -2.0(5) . . . . ?
C00B C00L C00M C00N 1.3(6) . . . . ?
C00C O001 C009 C005 -0.4(3) . . . . ?
C00C O001 C009 C00H -177.8(3) . . . . ?
C00D C00J C00P C00R 4.6(5) . . . . ?
C00D C00O C00T C00R -0.1(6) . . . . ?
C00E C00F C00G C008 1.4(5) . . . . ?
C00F C00E C00I C006 0.4(5) . . . . ?
C00H C00D C00J N003 -8.9(4) . . . . ?
C00H C00D C00J C00P 167.1(3) . . . . ?
C00H C00D C00O C00T -169.0(3) . . . . ?
C00I C006 C007 C005 159.4(3) . . . . ?
C00I C006 C007 C00C -22.9(4) . . . . ?
C00I C006 C008 C00G -0.9(4) . . . . ?
C00I C00E C00F N00A 178.7(3) . . . . ?
C00I C00E C00F C00G -1.5(5) . . . . ?
C00J N003 C00U C00X -174.4(4) . . . . ?
C00J N003 C00V C00Y 176.2(4) . . . . ?
C00J C00D C00H C009 171.9(3) . . . . ?
C00J C00D C00O C00T 5.1(5) . . . . ?
C00J C00P C00R C00T 0.4(6) . . . . ?
C00K C004 C005 C007 125.8(3) . . . . ?
C00K C004 C005 C009 -58.5(4) . . . . ?
C00K C004 C00B C00L 1.2(5) . . . . ?
C00L C00M C00N C00K -2.1(6) . . . . ?
C00O C00D C00H C009 -14.0(5) . . . . ?
C00O C00D C00J N003 176.8(3) . . . . ?
C00O C00D C00J C00P -7.2(4) . . . . ?
C00P C00R C00T C00O -2.7(6) . . . . ?
C00Q N00A C00F C00E -173.1(3) . . . . ?
C00Q N00A C00F C00G 7.2(6) . . . . ?
C00S N00A C00F C00E 7.5(5) . . . . ?
C00S N00A C00F C00G -172.3(3) . . . . ?
C00U N003 C00J C00D -64.1(4) . . . . ?
C00U N003 C00J C00P 120.1(4) . . . . ?
C00U N003 C00V C00Y 38.7(5) . . . . ?
C00U C00X C00Y C00V 5.2(7) . . . . ?
C00V N003 C00J C00D 163.8(4) . . . . ?
C00V N003 C00J C00P -12.0(5) . . . . ?
C00V N003 C00U C00X -35.6(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.000 0.500 201 51 ' '
2 0.237 0.928 0.899 11 0 ' '
3 0.762 0.072 0.101 11 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.422
_oxdiff_exptl_absorpt_empirical_full_min 0.664
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_fa-210k_auto
_database_code_depnum_ccdc_archive 'CCDC 2284607'
loop_
_audit_author_name
_audit_author_address
'Jingming Zhou'
;Fujian Institute of Microbiology Fuzhou
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2025-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            FA
_chemical_name_systematic        
(Z)-3-(4-aminophenyl)-4-phenyl-5-(2-(piperidin-1-yl)benzylidene)furan-2(5H)-one
_chemical_formula_moiety         'C28 H26 N2 O2'
_chemical_formula_sum            'C28 H26 N2 O2'
_chemical_formula_weight         422.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
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                   19.0477(8)
_cell_length_b                   9.9685(4)
_cell_length_c                   11.9731(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.239(4)
_cell_angle_gamma                90
_cell_volume                     2273.40(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    210.15
_cell_measurement_theta_max      28.9730
_cell_measurement_theta_min      2.6390
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14206
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.307
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   0.50    5.00    --    0.06 -82.00 -98.00   50
  2  ω    -16.00  28.00   0.50    5.00    --    0.06 -99.00 -60.00   88
  3  ω    -18.00  23.00   0.50    5.00    --    0.06 -99.00   0.00   82
  4  ω    -17.00  31.00   0.50    5.00    --    0.06 -99.00 120.00   96
  5  ω    -57.00 -28.00   0.50    5.00    --    0.06 -77.00 147.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0256663000
_diffrn_orient_matrix_UB_12      -0.0055609000
_diffrn_orient_matrix_UB_13      -0.0425123000
_diffrn_orient_matrix_UB_21      -0.0197027000
_diffrn_orient_matrix_UB_22      -0.0521663000
_diffrn_orient_matrix_UB_23      -0.0254109000
_diffrn_orient_matrix_UB_31      -0.0184139000
_diffrn_orient_matrix_UB_32      0.0481104000
_diffrn_orient_matrix_UB_33      -0.0324886000
_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              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3560
_reflns_number_total             4981
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.051
_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)+(0.0615P)²+0.4745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C24(H24A,H24B), C27(H27A,H27B), C26(H26A,H26B), C25(H25A,H25B)
1.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C3(H3), C2(H2), C19(H19), C16(H16), C5(H5), C12(H12), C20(H20),
 C22(H22), C21(H21), C6(H6), C15(H15), C14(H14), C13(H13)
1.c Tetrahedral OH refined with riding coordinates:
 N1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
O2 O 0.74307(6) 0.80277(11) 0.47725(9) 0.0301(3) Uani 1 1 d . . . . .
O1 O 0.68356(6) 0.89010(11) 0.62073(10) 0.0354(3) Uani 1 1 d . . . . .
N2 N 0.88108(7) 0.57011(14) 0.17222(12) 0.0355(3) Uani 1 1 d . . . . .
C8 C 0.69713(8) 0.79216(16) 0.56562(13) 0.0276(3) Uani 1 1 d . . . . .
C10 C 0.70240(8) 0.58465(15) 0.48550(13) 0.0269(3) Uani 1 1 d . . . . .
C7 C 0.67133(8) 0.65261(15) 0.57078(13) 0.0272(3) Uani 1 1 d . . . . .
C4 C 0.61785(8) 0.61195(16) 0.65214(13) 0.0286(3) Uani 1 1 d . . . . .
C9 C 0.74716(8) 0.67797(15) 0.42482(13) 0.0279(3) Uani 1 1 d . . . . .
C17 C 0.78563(8) 0.65944(16) 0.33277(13) 0.0290(3) Uani 1 1 d . . . . .
H17 H 0.788318 0.570350 0.307422 0.035 Uiso 1 1 calc R U . . .
C11 C 0.69402(8) 0.44153(16) 0.45482(13) 0.0295(4) Uani 1 1 d . . . . .
C18 C 0.82399(8) 0.75733(16) 0.26604(13) 0.0297(4) Uani 1 1 d . . . . .
C3 C 0.61459(9) 0.67146(16) 0.75788(14) 0.0326(4) Uani 1 1 d . . . . .
H3 H 0.648292 0.736193 0.777696 0.039 Uiso 1 1 calc R U . . .
N1 N 0.46038(9) 0.5098(2) 0.88261(15) 0.0625(6) Uani 1 1 d . . . . .
H1A H 0.450877 0.428823 0.877114 0.075 Uiso 1 1 calc R U . . .
H1B H 0.4533(13) 0.565(3) 0.941(2) 0.075 Uiso 1 1 d . U . . .
C2 C 0.56333(9) 0.63775(18) 0.83370(14) 0.0356(4) Uani 1 1 d . . . . .
H2 H 0.562765 0.679081 0.904260 0.043 Uiso 1 1 calc R U . . .
C19 C 0.81410(9) 0.89683(17) 0.27675(14) 0.0351(4) Uani 1 1 d . . . . .
H19 H 0.786169 0.929897 0.335149 0.042 Uiso 1 1 calc R U . . .
C23 C 0.86835(8) 0.71016(17) 0.17981(14) 0.0318(4) Uani 1 1 d . . . . .
C16 C 0.70800(9) 0.34204(17) 0.53320(16) 0.0400(4) Uani 1 1 d . . . . .
H16 H 0.724426 0.365961 0.604610 0.048 Uiso 1 1 calc R U . . .
C1 C 0.51219(9) 0.54263(19) 0.80656(15) 0.0397(4) Uani 1 1 d . . . . .
C5 C 0.56681(9) 0.51591(18) 0.62644(15) 0.0382(4) Uani 1 1 d . . . . .
H5 H 0.567652 0.473538 0.556322 0.046 Uiso 1 1 calc R U . . .
C12 C 0.66983(10) 0.40422(18) 0.34970(15) 0.0431(4) Uani 1 1 d . . . . .
H12 H 0.661074 0.470224 0.295326 0.052 Uiso 1 1 calc R U . . .
C20 C 0.84463(9) 0.98599(18) 0.20313(16) 0.0409(4) Uani 1 1 d . . . . .
H20 H 0.838224 1.078795 0.212581 0.049 Uiso 1 1 calc R U . . .
C22 C 0.89662(9) 0.80225(19) 0.10435(15) 0.0412(4) Uani 1 1 d . . . . .
H22 H 0.924282 0.771067 0.044928 0.049 Uiso 1 1 calc R U . . .
C21 C 0.88464(10) 0.9384(2) 0.11547(16) 0.0450(5) Uani 1 1 d . . . . .
H21 H 0.903714 0.998651 0.063401 0.054 Uiso 1 1 calc R U . . .
C28 C 0.92539(10) 0.51771(19) 0.26262(17) 0.0435(5) Uani 1 1 d . . . . .
H28A H 0.908976 0.553090 0.334275 0.052 Uiso 1 1 calc R U . . .
H28B H 0.973870 0.547816 0.251799 0.052 Uiso 1 1 calc R U . . .
C6 C 0.51522(9) 0.4821(2) 0.70194(16) 0.0449(5) Uani 1 1 d . . . . .
H6 H 0.481585 0.417089 0.682405 0.054 Uiso 1 1 calc R U . . .
C24 C 0.90429(11) 0.5212(2) 0.06327(17) 0.0497(5) Uani 1 1 d . . . . .
H24A H 0.952127 0.552730 0.048773 0.060 Uiso 1 1 calc R U . . .
H24B H 0.873474 0.556890 0.004619 0.060 Uiso 1 1 calc R U . . .
C15 C 0.69797(11) 0.20796(19) 0.5071(2) 0.0512(5) Uani 1 1 d . . . . .
H15 H 0.708228 0.141378 0.560300 0.061 Uiso 1 1 calc R U . . .
C14 C 0.67292(12) 0.1722(2) 0.4029(2) 0.0574(6) Uani 1 1 d . . . . .
H14 H 0.665658 0.081297 0.385315 0.069 Uiso 1 1 calc R U . . .
C13 C 0.65854(12) 0.2703(2) 0.32456(18) 0.0582(6) Uani 1 1 d . . . . .
H13 H 0.641011 0.246034 0.253882 0.070 Uiso 1 1 calc R U . . .
C27 C 0.92333(12) 0.3649(2) 0.2653(2) 0.0585(6) Uani 1 1 d . . . . .
H27A H 0.954488 0.331702 0.324435 0.070 Uiso 1 1 calc R U . . .
H27B H 0.875522 0.334545 0.281575 0.070 Uiso 1 1 calc R U . . .
C26 C 0.94652(12) 0.3091(2) 0.1533(2) 0.0644(7) Uani 1 1 d . . . . .
H26A H 0.996112 0.330464 0.141079 0.077 Uiso 1 1 calc R U . . .
H26B H 0.941439 0.211238 0.153252 0.077 Uiso 1 1 calc R U . . .
C25 C 0.90263(12) 0.3686(2) 0.0607(2) 0.0635(6) Uani 1 1 d . . . . .
H25A H 0.854014 0.337764 0.068232 0.076 Uiso 1 1 calc R U . . .
H25B H 0.920292 0.337048 -0.011415 0.076 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
O2 C8 1.3798(18) . ?
O2 C9 1.3958(18) . ?
O1 C8 1.2071(18) . ?
N2 C23 1.420(2) . ?
N2 C28 1.466(2) . ?
N2 C24 1.463(2) . ?
C8 C7 1.477(2) . ?
C10 C7 1.363(2) . ?
C10 C9 1.458(2) . ?
C10 C11 1.482(2) . ?
C7 C4 1.469(2) . ?
C4 C3 1.400(2) . ?
C4 C5 1.398(2) . ?
C9 C17 1.339(2) . ?
C17 H17 0.9400 . ?
C17 C18 1.459(2) . ?
C11 C16 1.390(2) . ?
C11 C12 1.389(2) . ?
C18 C19 1.409(2) . ?
C18 C23 1.417(2) . ?
C3 H3 0.9400 . ?
C3 C2 1.378(2) . ?
N1 H1A 0.8300 . ?
N1 H1B 0.90(3) . ?
N1 C1 1.385(2) . ?
C2 H2 0.9400 . ?
C2 C1 1.397(2) . ?
C19 H19 0.9400 . ?
C19 C20 1.382(2) . ?
C23 C22 1.398(2) . ?
C16 H16 0.9400 . ?
C16 C15 1.386(3) . ?
C1 C6 1.392(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.380(2) . ?
C12 H12 0.9400 . ?
C12 C13 1.385(3) . ?
C20 H20 0.9400 . ?
C20 C21 1.384(3) . ?
C22 H22 0.9400 . ?
C22 C21 1.382(3) . ?
C21 H21 0.9400 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C27 1.524(3) . ?
C6 H6 0.9400 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.523(3) . ?
C15 H15 0.9400 . ?
C15 C14 1.381(3) . ?
C14 H14 0.9400 . ?
C14 C13 1.382(3) . ?
C13 H13 0.9400 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C26 1.519(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C25 1.507(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O2 C9 108.26(11) . . ?
C23 N2 C28 113.64(14) . . ?
C23 N2 C24 115.90(15) . . ?
C24 N2 C28 111.38(14) . . ?
O2 C8 C7 108.45(12) . . ?
O1 C8 O2 119.68(14) . . ?
O1 C8 C7 131.83(14) . . ?
C7 C10 C9 108.24(13) . . ?
C7 C10 C11 128.16(14) . . ?
C9 C10 C11 123.61(13) . . ?
C10 C7 C8 106.93(13) . . ?
C10 C7 C4 131.61(14) . . ?
C4 C7 C8 121.29(14) . . ?
C3 C4 C7 121.08(14) . . ?
C5 C4 C7 121.76(14) . . ?
C5 C4 C3 117.12(14) . . ?
O2 C9 C10 108.10(12) . . ?
C17 C9 O2 121.67(14) . . ?
C17 C9 C10 130.20(15) . . ?
C9 C17 H17 115.3 . . ?
C9 C17 C18 129.46(15) . . ?
C18 C17 H17 115.3 . . ?
C16 C11 C10 119.97(15) . . ?
C12 C11 C10 121.15(15) . . ?
C12 C11 C16 118.84(16) . . ?
C19 C18 C17 122.87(14) . . ?
C19 C18 C23 118.29(14) . . ?
C23 C18 C17 118.58(15) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.80(15) . . ?
C2 C3 H3 119.1 . . ?
H1A N1 H1B 128.3 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 118.6(16) . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.51(16) . . ?
C1 C2 H2 119.7 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.33(16) . . ?
C20 C19 H19 119.3 . . ?
C18 C23 N2 118.38(14) . . ?
C22 C23 N2 122.56(15) . . ?
C22 C23 C18 119.05(16) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.66(19) . . ?
C15 C16 H16 119.7 . . ?
N1 C1 C2 120.37(17) . . ?
N1 C1 C6 121.45(17) . . ?
C6 C1 C2 118.19(15) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.32(16) . . ?
C6 C5 H5 119.3 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.36(18) . . ?
C13 C12 H12 119.8 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.85(17) . . ?
C21 C20 H20 120.1 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.22(16) . . ?
C21 C22 H22 119.4 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.09(16) . . ?
C22 C21 H21 120.0 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 C27 110.89(17) . . ?
H28A C28 H28B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.05(16) . . ?
C5 C6 H6 119.5 . . ?
N2 C24 H24A 109.6 . . ?
N2 C24 H24B 109.6 . . ?
N2 C24 C25 110.15(17) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.00(19) . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.81(18) . . ?
C13 C14 H14 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C26 C27 C28 109.90(18) . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C25 C26 C27 110.02(17) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 C24 111.54(19) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?

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 C8 C7 C10 -0.15(17) . . . . ?
O2 C8 C7 C4 -176.02(13) . . . . ?
O2 C9 C17 C18 -5.3(3) . . . . ?
O1 C8 C7 C10 177.70(17) . . . . ?
O1 C8 C7 C4 1.8(3) . . . . ?
N2 C23 C22 C21 -178.44(18) . . . . ?
N2 C28 C27 C26 57.4(2) . . . . ?
N2 C24 C25 C26 -56.4(2) . . . . ?
C8 O2 C9 C10 -1.18(16) . . . . ?
C8 O2 C9 C17 176.99(15) . . . . ?
C8 C7 C4 C3 -33.0(2) . . . . ?
C8 C7 C4 C5 144.82(17) . . . . ?
C10 C7 C4 C3 152.25(17) . . . . ?
C10 C7 C4 C5 -29.9(3) . . . . ?
C10 C9 C17 C18 172.44(16) . . . . ?
C10 C11 C16 C15 177.63(16) . . . . ?
C10 C11 C12 C13 -176.33(17) . . . . ?
C7 C10 C9 O2 1.09(17) . . . . ?
C7 C10 C9 C17 -176.86(17) . . . . ?
C7 C10 C11 C16 -56.4(2) . . . . ?
C7 C10 C11 C12 121.23(19) . . . . ?
C7 C4 C3 C2 177.75(15) . . . . ?
C7 C4 C5 C6 -177.53(17) . . . . ?
C4 C3 C2 C1 -0.5(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C9 O2 C8 O1 -177.33(14) . . . . ?
C9 O2 C8 C7 0.84(16) . . . . ?
C9 C10 C7 C8 -0.56(17) . . . . ?
C9 C10 C7 C4 174.71(16) . . . . ?
C9 C10 C11 C16 124.08(17) . . . . ?
C9 C10 C11 C12 -58.3(2) . . . . ?
C9 C17 C18 C19 -13.8(3) . . . . ?
C9 C17 C18 C23 172.06(16) . . . . ?
C17 C18 C19 C20 -171.87(16) . . . . ?
C17 C18 C23 N2 -8.6(2) . . . . ?
C17 C18 C23 C22 170.05(15) . . . . ?
C11 C10 C7 C8 179.85(15) . . . . ?
C11 C10 C7 C4 -4.9(3) . . . . ?
C11 C10 C9 O2 -179.30(14) . . . . ?
C11 C10 C9 C17 2.8(3) . . . . ?
C11 C16 C15 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C18 C23 C22 C21 3.0(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C2 C1 N1 -179.44(18) . . . . ?
C3 C2 C1 C6 0.9(3) . . . . ?
N1 C1 C6 C5 179.6(2) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C19 C18 C23 N2 177.01(15) . . . . ?
C19 C18 C23 C22 -4.3(2) . . . . ?
C19 C20 C21 C22 -2.8(3) . . . . ?
C23 N2 C28 C27 167.00(15) . . . . ?
C23 N2 C24 C25 -169.39(16) . . . . ?
C23 C18 C19 C20 2.2(3) . . . . ?
C23 C22 C21 C20 0.7(3) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
C16 C15 C14 C13 0.6(3) . . . . ?
C5 C4 C3 C2 -0.2(2) . . . . ?
C12 C11 C16 C15 0.0(3) . . . . ?
C28 N2 C23 C18 -70.65(19) . . . . ?
C28 N2 C23 C22 110.73(19) . . . . ?
C28 N2 C24 C25 58.6(2) . . . . ?
C28 C27 C26 C25 -54.7(2) . . . . ?
C24 N2 C23 C18 158.43(16) . . . . ?
C24 N2 C23 C22 -20.2(2) . . . . ?
C24 N2 C28 C27 -59.9(2) . . . . ?
C15 C14 C13 C12 0.7(3) . . . . ?
C27 C26 C25 C24 54.8(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 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.713
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
