# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_JP
_database_code_depnum_ccdc_archive 'CCDC 2331476'
loop_
_audit_author_name
_audit_author_address
'Jakub Pawlow'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
9-(diethylamino)spiro[12H-benzo[a]xanthene-12,1'(3'H)-isobenzofuran]-3'-one
_chemical_name_common            6'-(Diethylamino)-1',2'-benzofluoran
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H23 N O3'
_chemical_formula_sum            'C28 H23 N O3'
_chemical_formula_weight         421.47


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.93610(9)
_cell_length_b                   16.71476(12)
_cell_length_c                   20.98996(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4187.69(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    35350
_cell_measurement_theta_min      2.0840
_cell_measurement_theta_max      75.5350

_exptl_crystal_description       'cude, uncut'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.187
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45730
_diffrn_reflns_av_unetI/netI     0.0057
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.213
_diffrn_reflns_theta_max         75.784
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4330
_reflns_number_gt                4286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.9182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4330
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.52017(6) 0.36955(4) 0.58771(3) 0.01906(16) Uani 1 1 d . . . . .
O2 O 0.41678(7) 0.42089(5) 0.50788(4) 0.02785(19) Uani 1 1 d . . . . .
O3 O 0.64391(6) 0.23545(4) 0.72523(3) 0.01899(16) Uani 1 1 d . . . . .
N1 N 0.32892(7) 0.06160(5) 0.72514(4) 0.02036(19) Uani 1 1 d . . . . .
C1 C 0.59442(8) 0.29868(6) 0.59804(5) 0.0169(2) Uani 1 1 d . . . . .
C1' C 0.77695(8) 0.38042(6) 0.61387(5) 0.0176(2) Uani 1 1 d . . . . .
C1A' C 0.69591(8) 0.32283(6) 0.63672(5) 0.0167(2) Uani 1 1 d . . . . .
C2 C 0.48668(9) 0.37391(6) 0.52543(5) 0.0207(2) Uani 1 1 d . . . . .
C2' C 0.87256(9) 0.39857(6) 0.65207(5) 0.0190(2) Uani 1 1 d . . . . .
C3 C 0.54972(9) 0.31320(6) 0.48876(5) 0.0201(2) Uani 1 1 d . . . . .
C3' C 0.88674(9) 0.35987(6) 0.71185(5) 0.0203(2) Uani 1 1 d . . . . .
H3' H 0.9521(11) 0.3718(8) 0.7373(6) 0.022(3) Uiso 1 1 d . . . . .
C4 C 0.54746(9) 0.29603(7) 0.42393(5) 0.0249(2) Uani 1 1 d . . . . .
H4 H 0.4989(13) 0.3261(9) 0.3955(7) 0.033(4) Uiso 1 1 d . . . . .
C4' C 0.80902(9) 0.30720(6) 0.73379(5) 0.0195(2) Uani 1 1 d . . . . .
H4' H 0.8168(11) 0.2811(7) 0.7747(6) 0.020(3) Uiso 1 1 d . . . . .
C4A' C 0.71392(8) 0.28948(6) 0.69602(5) 0.0170(2) Uani 1 1 d . . . . .
C5 C 0.61657(10) 0.23527(8) 0.40213(5) 0.0273(3) Uani 1 1 d . . . . .
H5 H 0.6167(12) 0.2211(9) 0.3564(7) 0.036(4) Uiso 1 1 d . . . . .
C5' C 0.48781(8) 0.15176(6) 0.72419(5) 0.0174(2) Uani 1 1 d . . . . .
H5' H 0.5108(11) 0.1374(8) 0.7671(6) 0.021(3) Uiso 1 1 d . . . . .
C5A' C 0.55174(8) 0.20840(6) 0.69221(5) 0.0165(2) Uani 1 1 d . . . . .
C6 C 0.68581(10) 0.19332(7) 0.44423(5) 0.0245(2) Uani 1 1 d . . . . .
H6 H 0.7344(12) 0.1520(9) 0.4290(7) 0.029(3) Uiso 1 1 d . . . . .
C6' C 0.39188(8) 0.11951(6) 0.69572(5) 0.0172(2) Uani 1 1 d . . . . .
C7 C 0.68666(9) 0.21044(6) 0.50911(5) 0.0204(2) Uani 1 1 d . . . . .
H7 H 0.7312(11) 0.1814(8) 0.5405(6) 0.024(3) Uiso 1 1 d . . . . .
C7' C 0.36318(8) 0.14795(6) 0.63410(5) 0.0185(2) Uani 1 1 d . . . . .
H7' H 0.2981(11) 0.1268(8) 0.6117(6) 0.021(3) Uiso 1 1 d . . . . .
C8 C 0.61748(8) 0.27151(6) 0.53044(5) 0.0173(2) Uani 1 1 d . . . . .
H9A H 0.3261(12) -0.0232(8) 0.7927(6) 0.027(3) Uiso 1 1 d . . . . .
C8' C 0.42884(9) 0.20391(6) 0.60394(5) 0.0185(2) Uani 1 1 d . . . . .
H8' H 0.4073(11) 0.2201(8) 0.5609(6) 0.021(3) Uiso 1 1 d . . . . .
C8A' C 0.52542(8) 0.23621(6) 0.63199(5) 0.0168(2) Uani 1 1 d . . . . .
H9B H 0.4422(12) 0.0252(8) 0.7918(6) 0.028(3) Uiso 1 1 d . . . . .
C10 C 0.31505(10) 0.08506(8) 0.84191(5) 0.0277(3) Uani 1 1 d . . . . .
H10A H 0.3428(12) 0.0657(9) 0.8849(7) 0.032(4) Uiso 1 1 d . . . . .
H10B H 0.2320(14) 0.0844(9) 0.8423(7) 0.038(4) Uiso 1 1 d . . . . .
H10C H 0.3415(12) 0.1422(9) 0.8357(7) 0.032(4) Uiso 1 1 d . . . . .
C9' C 0.76481(9) 0.42317(6) 0.55573(5) 0.0209(2) Uani 1 1 d . . . . .
C11 C 0.21760(9) 0.04076(7) 0.70153(5) 0.0217(2) Uani 1 1 d . . . . .
C10' C 0.84154(10) 0.47991(7) 0.53744(5) 0.0238(2) Uani 1 1 d . . . . .
H11A H 0.1803(11) 0.0905(8) 0.6826(6) 0.026(3) Uiso 1 1 d . . . . .
H11B H 0.1718(11) 0.0242(8) 0.7387(6) 0.023(3) Uiso 1 1 d . . . . .
C12 C 0.22044(12) -0.02669(8) 0.65298(6) 0.0314(3) Uani 1 1 d . . . . .
H12A H 0.2648(13) -0.0115(9) 0.6145(7) 0.035(4) Uiso 1 1 d . . . . .
H12B H 0.1420(14) -0.0395(10) 0.6394(8) 0.046(4) Uiso 1 1 d . . . . .
H12C H 0.2556(14) -0.0758(10) 0.6721(7) 0.040(4) Uiso 1 1 d . . . . .
C11' C 0.93534(9) 0.49739(7) 0.57538(6) 0.0249(2) Uani 1 1 d . . . . .
H9' H 0.6997(12) 0.4146(8) 0.5285(7) 0.029(4) Uiso 1 1 d . . . . .
C9 C 0.35841(10) 0.03194(7) 0.78844(5) 0.0232(2) Uani 1 1 d . . . . .
C12' C 0.95060(9) 0.45702(7) 0.63151(5) 0.0223(2) Uani 1 1 d . . . . .
H10' H 0.8292(11) 0.5097(8) 0.4970(7) 0.027(3) Uiso 1 1 d . . . . .
H11' H 0.9889(12) 0.5381(9) 0.5617(7) 0.032(4) Uiso 1 1 d . . . . .
H12' H 1.0131(12) 0.4676(8) 0.6585(7) 0.027(3) Uiso 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 C2 1.3689(13) . ?
O1 C1 1.4952(12) . ?
O2 C2 1.2036(13) . ?
O3 C4A' 1.3747(12) . ?
O3 C5A' 1.3767(12) . ?
N1 C6' 1.3722(13) . ?
N1 C11 1.4603(13) . ?
N1 C9 1.4612(13) . ?
C1 C8A' 1.5086(14) . ?
C1 C1A' 1.5132(14) . ?
C1 C8 1.5150(14) . ?
C1' C9' 1.4215(15) . ?
C1' C2' 1.4273(14) . ?
C1' C1A' 1.4465(14) . ?
C1A' C4A' 1.3807(14) . ?
C2 C3 1.4793(15) . ?
C2' C12' 1.4171(15) . ?
C2' C3' 1.4219(15) . ?
C3 C8 1.3802(15) . ?
C3 C4 1.3910(15) . ?
C3' C4' 1.3592(15) . ?
C3' H3' 0.965(14) . ?
C4 C5 1.3861(17) . ?
C4 H4 0.972(15) . ?
C4' C4A' 1.4159(14) . ?
C4' H4' 0.968(13) . ?
C5 C6 1.3984(17) . ?
C5 H5 0.988(15) . ?
C5' C5A' 1.3889(14) . ?
C5' C6' 1.3995(14) . ?
C5' H5' 0.972(13) . ?
C5A' C8A' 1.3830(14) . ?
C6 C7 1.3917(15) . ?
C6 H6 0.957(15) . ?
C6' C7' 1.4199(14) . ?
C7 C8 1.3872(15) . ?
C7 H7 0.976(14) . ?
C7' C8' 1.3747(14) . ?
C7' H7' 0.975(14) . ?
C8' C8A' 1.4025(14) . ?
C8' H8' 0.978(13) . ?
C10 C9 1.5218(17) . ?
C10 H10A 1.015(15) . ?
C10 H10B 0.992(16) . ?
C10 H10C 1.014(15) . ?
C9' C10' 1.3733(15) . ?
C9' H9' 0.975(15) . ?
C11 C12 1.5200(16) . ?
C11 H11A 1.023(14) . ?
C11 H11B 0.993(14) . ?
C10' C11' 1.4045(16) . ?
C10' H10' 0.994(14) . ?
C12 H12A 0.998(15) . ?
C12 H12B 1.001(17) . ?
C12 H12C 1.005(16) . ?
C11' C12' 1.3700(17) . ?
C11' H11' 0.977(15) . ?
C9 H9A 1.003(14) . ?
C9 H9B 1.008(14) . ?
C12' H12' 0.954(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 110.72(8) . . ?
C4A' O3 C5A' 118.49(8) . . ?
C6' N1 C11 120.92(9) . . ?
C6' N1 C9 121.10(9) . . ?
C11 N1 C9 116.54(8) . . ?
O1 C1 C8A' 107.05(8) . . ?
O1 C1 C1A' 109.93(8) . . ?
C8A' C1 C1A' 111.61(8) . . ?
O1 C1 C8 102.08(8) . . ?
C8A' C1 C8 109.52(8) . . ?
C1A' C1 C8 115.92(8) . . ?
C9' C1' C2' 117.19(9) . . ?
C9' C1' C1A' 123.43(9) . . ?
C2' C1' C1A' 119.33(9) . . ?
C4A' C1A' C1' 117.61(9) . . ?
C4A' C1A' C1 120.04(9) . . ?
C1' C1A' C1 122.35(9) . . ?
O2 C2 O1 121.98(10) . . ?
O2 C2 C3 129.85(10) . . ?
O1 C2 C3 108.17(9) . . ?
C12' C2' C3' 120.28(10) . . ?
C12' C2' C1' 120.07(10) . . ?
C3' C2' C1' 119.61(9) . . ?
C8 C3 C4 121.82(10) . . ?
C8 C3 C2 108.33(9) . . ?
C4 C3 C2 129.84(10) . . ?
C4' C3' C2' 120.82(10) . . ?
C4' C3' H3' 119.8(8) . . ?
C2' C3' H3' 119.3(8) . . ?
C5 C4 C3 117.55(10) . . ?
C5 C4 H4 122.1(9) . . ?
C3 C4 H4 120.4(9) . . ?
C3' C4' C4A' 119.54(10) . . ?
C3' C4' H4' 121.8(8) . . ?
C4A' C4' H4' 118.7(8) . . ?
O3 C4A' C1A' 124.94(9) . . ?
O3 C4A' C4' 112.03(9) . . ?
C1A' C4A' C4' 123.03(9) . . ?
C4 C5 C6 120.70(10) . . ?
C4 C5 H5 119.8(9) . . ?
C6 C5 H5 119.5(9) . . ?
C5A' C5' C6' 120.38(9) . . ?
C5A' C5' H5' 117.4(8) . . ?
C6' C5' H5' 122.1(8) . . ?
O3 C5A' C8A' 122.09(9) . . ?
O3 C5A' C5' 114.81(9) . . ?
C8A' C5A' C5' 123.09(9) . . ?
C7 C6 C5 121.30(11) . . ?
C7 C6 H6 118.0(8) . . ?
C5 C6 H6 120.7(8) . . ?
N1 C6' C5' 121.85(9) . . ?
N1 C6' C7' 120.93(9) . . ?
C5' C6' C7' 117.21(9) . . ?
C8 C7 C6 117.57(10) . . ?
C8 C7 H7 118.2(8) . . ?
C6 C7 H7 124.2(8) . . ?
C8' C7' C6' 120.65(9) . . ?
C8' C7' H7' 118.6(8) . . ?
C6' C7' H7' 120.7(8) . . ?
C3 C8 C7 121.05(10) . . ?
C3 C8 C1 109.63(9) . . ?
C7 C8 C1 129.12(9) . . ?
C7' C8' C8A' 122.49(9) . . ?
C7' C8' H8' 117.7(8) . . ?
C8A' C8' H8' 119.8(8) . . ?
C5A' C8A' C8' 116.17(9) . . ?
C5A' C8A' C1 122.71(9) . . ?
C8' C8A' C1 121.12(9) . . ?
C9 C10 H10A 111.1(8) . . ?
C9 C10 H10B 109.8(9) . . ?
H10A C10 H10B 108.4(12) . . ?
C9 C10 H10C 110.4(8) . . ?
H10A C10 H10C 108.2(12) . . ?
H10B C10 H10C 108.8(12) . . ?
C10' C9' C1' 121.27(10) . . ?
C10' C9' H9' 118.0(8) . . ?
C1' C9' H9' 120.7(8) . . ?
N1 C11 C12 112.58(9) . . ?
N1 C11 H11A 109.5(8) . . ?
C12 C11 H11A 110.6(8) . . ?
N1 C11 H11B 107.5(8) . . ?
C12 C11 H11B 109.4(8) . . ?
H11A C11 H11B 107.0(11) . . ?
C9' C10' C11' 121.12(10) . . ?
C9' C10' H10' 119.0(8) . . ?
C11' C10' H10' 119.9(8) . . ?
C11 C12 H12A 111.4(9) . . ?
C11 C12 H12B 109.1(10) . . ?
H12A C12 H12B 108.7(13) . . ?
C11 C12 H12C 110.3(9) . . ?
H12A C12 H12C 108.0(12) . . ?
H12B C12 H12C 109.2(13) . . ?
C12' C11' C10' 119.42(10) . . ?
C12' C11' H11' 120.6(9) . . ?
C10' C11' H11' 120.0(8) . . ?
N1 C9 C10 113.01(9) . . ?
N1 C9 H9A 107.5(8) . . ?
C10 C9 H9A 109.8(8) . . ?
N1 C9 H9B 109.9(8) . . ?
C10 C9 H9B 110.5(8) . . ?
H9A C9 H9B 105.8(11) . . ?
C11' C12' C2' 120.93(10) . . ?
C11' C12' H12' 121.6(8) . . ?
C2' C12' H12' 117.4(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
C2 O1 C1 C8A' -104.56(9) . . . . ?
C2 O1 C1 C1A' 134.04(9) . . . . ?
C2 O1 C1 C8 10.47(10) . . . . ?
C9' C1' C1A' C4A' -175.68(9) . . . . ?
C2' C1' C1A' C4A' 1.76(14) . . . . ?
C9' C1' C1A' C1 4.48(15) . . . . ?
C2' C1' C1A' C1 -178.09(9) . . . . ?
O1 C1 C1A' C4A' 117.22(10) . . . . ?
C8A' C1 C1A' C4A' -1.41(13) . . . . ?
C8 C1 C1A' C4A' -127.71(10) . . . . ?
O1 C1 C1A' C1' -62.94(12) . . . . ?
C8A' C1 C1A' C1' 178.43(9) . . . . ?
C8 C1 C1A' C1' 52.13(13) . . . . ?
C1 O1 C2 O2 171.57(10) . . . . ?
C1 O1 C2 C3 -8.13(11) . . . . ?
C9' C1' C2' C12' -0.06(14) . . . . ?
C1A' C1' C2' C12' -177.65(9) . . . . ?
C9' C1' C2' C3' 177.61(9) . . . . ?
C1A' C1' C2' C3' 0.01(14) . . . . ?
O2 C2 C3 C8 -177.65(11) . . . . ?
O1 C2 C3 C8 2.01(12) . . . . ?
O2 C2 C3 C4 2.3(2) . . . . ?
O1 C2 C3 C4 -178.07(11) . . . . ?
C12' C2' C3' C4' 176.09(10) . . . . ?
C1' C2' C3' C4' -1.57(15) . . . . ?
C8 C3 C4 C5 -0.30(16) . . . . ?
C2 C3 C4 C5 179.79(11) . . . . ?
C2' C3' C4' C4A' 1.28(16) . . . . ?
C5A' O3 C4A' C1A' 3.86(14) . . . . ?
C5A' O3 C4A' C4' -175.65(8) . . . . ?
C1' C1A' C4A' O3 178.42(9) . . . . ?
C1 C1A' C4A' O3 -1.73(15) . . . . ?
C1' C1A' C4A' C4' -2.12(15) . . . . ?
C1 C1A' C4A' C4' 177.73(9) . . . . ?
C3' C4' C4A' O3 -179.86(9) . . . . ?
C3' C4' C4A' C1A' 0.62(16) . . . . ?
C3 C4 C5 C6 -0.13(17) . . . . ?
C4A' O3 C5A' C8A' -2.59(14) . . . . ?
C4A' O3 C5A' C5' 177.69(8) . . . . ?
C6' C5' C5A' O3 -179.98(9) . . . . ?
C6' C5' C5A' C8A' 0.30(16) . . . . ?
C4 C5 C6 C7 0.76(17) . . . . ?
C11 N1 C6' C5' 167.00(9) . . . . ?
C9 N1 C6' C5' 1.14(15) . . . . ?
C11 N1 C6' C7' -14.37(15) . . . . ?
C9 N1 C6' C7' 179.77(9) . . . . ?
C5A' C5' C6' N1 177.87(9) . . . . ?
C5A' C5' C6' C7' -0.81(15) . . . . ?
C5 C6 C7 C8 -0.93(16) . . . . ?
N1 C6' C7' C8' -177.68(9) . . . . ?
C5' C6' C7' C8' 1.02(15) . . . . ?
C4 C3 C8 C7 0.10(16) . . . . ?
C2 C3 C8 C7 -179.97(9) . . . . ?
C4 C3 C8 C1 -175.14(10) . . . . ?
C2 C3 C8 C1 4.79(11) . . . . ?
C6 C7 C8 C3 0.51(15) . . . . ?
C6 C7 C8 C1 174.73(10) . . . . ?
O1 C1 C8 C3 -9.08(10) . . . . ?
C8A' C1 C8 C3 104.13(10) . . . . ?
C1A' C1 C8 C3 -128.52(9) . . . . ?
O1 C1 C8 C7 176.18(10) . . . . ?
C8A' C1 C8 C7 -70.62(13) . . . . ?
C1A' C1 C8 C7 56.73(14) . . . . ?
C6' C7' C8' C8A' -0.72(16) . . . . ?
O3 C5A' C8A' C8' -179.66(9) . . . . ?
C5' C5A' C8A' C8' 0.04(15) . . . . ?
O3 C5A' C8A' C1 -0.65(15) . . . . ?
C5' C5A' C8A' C1 179.05(9) . . . . ?
C7' C8' C8A' C5A' 0.17(15) . . . . ?
C7' C8' C8A' C1 -178.86(9) . . . . ?
O1 C1 C8A' C5A' -117.79(10) . . . . ?
C1A' C1 C8A' C5A' 2.55(13) . . . . ?
C8 C1 C8A' C5A' 132.28(10) . . . . ?
O1 C1 C8A' C8' 61.17(12) . . . . ?
C1A' C1 C8A' C8' -178.49(9) . . . . ?
C8 C1 C8A' C8' -48.77(12) . . . . ?
C2' C1' C9' C10' -0.46(15) . . . . ?
C1A' C1' C9' C10' 177.03(10) . . . . ?
C6' N1 C11 C12 90.86(12) . . . . ?
C9 N1 C11 C12 -102.66(11) . . . . ?
C1' C9' C10' C11' 0.44(17) . . . . ?
C9' C10' C11' C12' 0.13(17) . . . . ?
C6' N1 C9 C10 83.06(12) . . . . ?
C11 N1 C9 C10 -83.40(12) . . . . ?
C10' C11' C12' C2' -0.65(17) . . . . ?
C3' C2' C12' C11' -177.03(10) . . . . ?
C1' C2' C12' C11' 0.61(16) . . . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.038

