# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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. 
# 
#######################################################################

data_maa_270_p_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2jcqd1
_database_code_depnum_ccdc_archive 'CCDC 2334963'
loop_
_audit_author_name
_audit_author_address
'Mohammed Ansar Ahemad'
;Department of Chemistry, Ravenshaw University, Cuttack, Odisha
India
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 N3 O5'
_chemical_formula_sum            'C28 H27 N3 O5'
_chemical_formula_weight         485.52
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   9.4997(8)
_cell_length_b                   9.6206(9)
_cell_length_c                   27.309(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2495.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.317
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.8882.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            51312
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.897
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5379
_reflns_number_total             6535
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.137
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 
;
 Flack x determined using 1977 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.047
_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)+(0.0401P)²+0.3583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1025
_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:
 C009(H009), C00D(H00D), C00H(H00H), C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00I(H00E,H00F), C00S(H00G,H00I)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010)
2.d Idealised Me refined as rotating group:
 C00U(H00K,H00M,H00N), C00Z(H00O,H00S,H00U)
;
_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 -0.83359(17) -0.70449(16) -0.81662(6) 0.0530(4) Uani 1 1 d . . . . .
O002 O -0.85712(16) -0.41027(15) -0.76652(6) 0.0509(4) Uani 1 1 d . . . . .
O003 O -0.78718(17) -0.60034(15) -0.69033(5) 0.0515(4) Uani 1 1 d . . . . .
N004 N -0.49001(17) -0.42297(17) -0.72379(6) 0.0415(4) Uani 1 1 d . . . . .
O005 O -0.9676(2) -0.5162(2) -0.83228(6) 0.0685(5) Uani 1 1 d . . . . .
O006 O -0.2628(2) -0.6127(2) -0.62254(8) 0.0773(6) Uani 1 1 d . . . . .
N007 N -0.3076(2) -0.5352(2) -0.75036(7) 0.0558(5) Uani 1 1 d . . . . .
N008 N -0.4264(2) -0.4753(2) -0.76430(7) 0.0527(4) Uani 1 1 d . . . . .
C009 C -0.7498(2) -0.6146(2) -0.74019(7) 0.0397(4) Uani 1 1 d . . . . .
H009 H -0.670842 -0.678728 -0.744869 0.048 Uiso 1 1 calc R U . . .
C00A C -0.4189(2) -0.4154(2) -0.63186(8) 0.0457(5) Uani 1 1 d . . . . .
C00B C -0.4082(2) -0.44633(19) -0.68389(7) 0.0419(4) Uani 1 1 d . . . . .
C00C C -0.5422(2) -0.1867(2) -0.63625(8) 0.0487(5) Uani 1 1 d . . . . .
H00C H -0.534278 -0.186436 -0.670194 0.058 Uiso 1 1 calc R U . . .
C00D C -0.7194(2) -0.4711(2) -0.76073(7) 0.0408(4) Uani 1 1 d . . . . .
H00D H -0.673503 -0.479490 -0.792738 0.049 Uiso 1 1 calc R U . . .
C00E C -0.6353(2) -0.3741(2) -0.72821(8) 0.0470(5) Uani 1 1 d . . . . .
H00A H -0.636006 -0.281204 -0.742026 0.056 Uiso 1 1 calc R U . . .
H00B H -0.678189 -0.369869 -0.696015 0.056 Uiso 1 1 calc R U . . .
C00F C -0.2961(2) -0.5199(2) -0.70173(9) 0.0508(5) Uani 1 1 d . . . . .
C00G C -0.4879(2) -0.2999(2) -0.60980(8) 0.0457(5) Uani 1 1 d . . . . .
C00H C -0.8782(2) -0.6558(2) -0.77021(8) 0.0447(5) Uani 1 1 d . . . . .
H00H H -0.940043 -0.721339 -0.753145 0.054 Uiso 1 1 calc R U . . .
C00I C -0.1911(3) -0.5804(3) -0.66783(11) 0.0706(7) Uani 1 1 d . . . . .
H00E H -0.150860 -0.664082 -0.681847 0.085 Uiso 1 1 calc R U . . .
H00F H -0.115765 -0.514539 -0.661885 0.085 Uiso 1 1 calc R U . . .
C00J C -0.6058(3) -0.0777(3) -0.61370(10) 0.0624(6) Uani 1 1 d . . . . .
H00J H -0.640023 -0.003998 -0.632260 0.075 Uiso 1 1 calc R U . . .
C00K C -0.3421(3) -0.5073(3) -0.60320(9) 0.0602(6) Uani 1 1 d . . . . .
C00L C -0.9498(2) -0.5166(2) -0.78156(8) 0.0482(5) Uani 1 1 d . . . . .
H00L H -1.040543 -0.509173 -0.764706 0.058 Uiso 1 1 calc R U . . .
C00M C -0.8083(3) -0.6933(2) -0.61037(8) 0.0550(6) Uani 1 1 d . . . . .
C00N C -0.4949(3) -0.2936(3) -0.55779(8) 0.0579(6) Uani 1 1 d . . . . .
C00O C -0.9214(3) -0.6437(3) -0.85292(9) 0.0574(6) Uani 1 1 d . . . . .
C00P C -0.4253(3) -0.3977(4) -0.53037(9) 0.0754(8) Uani 1 1 d . . . . .
H00P H -0.432033 -0.395975 -0.496403 0.091 Uiso 1 1 calc R U . . .
C00Q C -0.6201(3) -0.0756(3) -0.56270(11) 0.0744(8) Uani 1 1 d . . . . .
H00Q H -0.667423 -0.002905 -0.547422 0.089 Uiso 1 1 calc R U . . .
C00R C -0.3490(3) -0.5001(4) -0.55205(10) 0.0775(8) Uani 1 1 d . . . . .
H00R H -0.301692 -0.565198 -0.532997 0.093 Uiso 1 1 calc R U . . .
C00S C -0.7599(4) -0.7203(3) -0.66165(9) 0.0751(9) Uani 1 1 d . . . . .
H00G H -0.659961 -0.740887 -0.661855 0.090 Uiso 1 1 calc R U . . .
H00I H -0.809713 -0.799608 -0.675118 0.090 Uiso 1 1 calc R U . . .
C00T C -0.5647(3) -0.1799(3) -0.53590(9) 0.0733(8) Uani 1 1 d . . . . .
H00T H -0.572716 -0.176809 -0.501981 0.088 Uiso 1 1 calc R U . . .
C00U C -0.8349(3) -0.6122(5) -0.89707(10) 0.0922(11) Uani 1 1 d . . . . .
H00K H -0.794860 -0.696737 -0.909532 0.138 Uiso 1 1 calc R U . . .
H00M H -0.760718 -0.549057 -0.888376 0.138 Uiso 1 1 calc R U . . .
H00N H -0.893248 -0.570580 -0.921730 0.138 Uiso 1 1 calc R U . . .
C00V C -0.9627(5) -0.7384(4) -0.54365(14) 0.1010(12) Uani 1 1 d . . . . .
H00V H -1.039304 -0.786566 -0.530939 0.121 Uiso 1 1 calc R U . . .
C00W C -0.8931(5) -0.6461(4) -0.51544(12) 0.0963(12) Uani 1 1 d . . . . .
H00W H -0.921155 -0.630678 -0.483268 0.116 Uiso 1 1 calc R U . . .
C00X C -0.9209(4) -0.7614(3) -0.59104(11) 0.0812(9) Uani 1 1 d . . . . .
H00X H -0.970213 -0.824638 -0.610255 0.097 Uiso 1 1 calc R U . . .
C00Y C -0.7404(4) -0.5997(4) -0.58125(11) 0.1004(12) Uani 1 1 d . . . . .
H00Y H -0.663910 -0.550740 -0.593627 0.121 Uiso 1 1 calc R U . . .
C00Z C -1.0463(4) -0.7349(4) -0.86369(16) 0.1092(14) Uani 1 1 d . . . . .
H00O H -1.090366 -0.761859 -0.833508 0.164 Uiso 1 1 calc R U . . .
H00S H -1.015731 -0.816350 -0.880970 0.164 Uiso 1 1 calc R U . . .
H00U H -1.112626 -0.684636 -0.883460 0.164 Uiso 1 1 calc R U . . .
C010 C -0.7831(5) -0.5769(5) -0.53422(12) 0.1176(16) Uani 1 1 d . . . . .
H010 H -0.735391 -0.512565 -0.514977 0.141 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 C00H 1.416(3) . ?
O001 C00O 1.422(3) . ?
O002 C00D 1.442(2) . ?
O002 C00L 1.411(3) . ?
O003 C009 1.414(2) . ?
O003 C00S 1.419(3) . ?
N004 N008 1.358(2) . ?
N004 C00B 1.357(3) . ?
N004 C00E 1.463(3) . ?
O005 C00L 1.395(3) . ?
O005 C00O 1.419(3) . ?
O006 C00I 1.445(4) . ?
O006 C00K 1.370(3) . ?
N007 N008 1.323(3) . ?
N007 C00F 1.340(3) . ?
C009 H009 0.9800 . ?
C009 C00D 1.518(3) . ?
C009 C00H 1.522(3) . ?
C00A C00B 1.455(3) . ?
C00A C00G 1.424(3) . ?
C00A C00K 1.388(3) . ?
C00B C00F 1.369(3) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.405(3) . ?
C00C C00J 1.358(3) . ?
C00D H00D 0.9800 . ?
C00D C00E 1.516(3) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00F C00I 1.480(4) . ?
C00G C00N 1.423(3) . ?
C00H H00H 0.9800 . ?
C00H C00L 1.533(3) . ?
C00I H00E 0.9700 . ?
C00I H00F 0.9700 . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.400(4) . ?
C00K C00R 1.400(4) . ?
C00L H00L 0.9800 . ?
C00M C00S 1.497(3) . ?
C00M C00X 1.361(4) . ?
C00M C00Y 1.363(4) . ?
C00N C00P 1.414(4) . ?
C00N C00T 1.412(4) . ?
C00O C00U 1.490(4) . ?
C00O C00Z 1.505(4) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.359(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.349(4) . ?
C00R H00R 0.9300 . ?
C00S H00G 0.9700 . ?
C00S H00I 0.9700 . ?
C00T H00T 0.9300 . ?
C00U H00K 0.9600 . ?
C00U H00M 0.9600 . ?
C00U H00N 0.9600 . ?
C00V H00V 0.9300 . ?
C00V C00W 1.348(5) . ?
C00V C00X 1.372(5) . ?
C00W H00W 0.9300 . ?
C00W C010 1.341(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.365(5) . ?
C00Z H00O 0.9600 . ?
C00Z H00S 0.9600 . ?
C00Z H00U 0.9600 . ?
C010 H010 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
C00H O001 C00O 108.20(16) . . ?
C00L O002 C00D 107.70(14) . . ?
C009 O003 C00S 114.03(16) . . ?
N008 N004 C00E 118.16(17) . . ?
C00B N004 N008 109.74(17) . . ?
C00B N004 C00E 131.29(17) . . ?
C00L O005 C00O 110.75(17) . . ?
C00K O006 C00I 115.4(2) . . ?
N008 N007 C00F 107.89(18) . . ?
N007 N008 N004 107.86(17) . . ?
O003 C009 H009 112.3 . . ?
O003 C009 C00D 108.41(16) . . ?
O003 C009 C00H 110.05(17) . . ?
C00D C009 H009 112.3 . . ?
C00D C009 C00H 100.98(15) . . ?
C00H C009 H009 112.3 . . ?
C00G C00A C00B 127.19(19) . . ?
C00K C00A C00B 112.6(2) . . ?
C00K C00A C00G 120.0(2) . . ?
N004 C00B C00A 135.24(19) . . ?
N004 C00B C00F 104.22(18) . . ?
C00F C00B C00A 120.5(2) . . ?
C00G C00C H00C 119.0 . . ?
C00J C00C H00C 119.0 . . ?
C00J C00C C00G 121.9(2) . . ?
O002 C00D C009 103.68(16) . . ?
O002 C00D H00D 109.8 . . ?
O002 C00D C00E 107.03(16) . . ?
C009 C00D H00D 109.8 . . ?
C00E C00D C009 116.34(17) . . ?
C00E C00D H00D 109.8 . . ?
N004 C00E C00D 110.34(16) . . ?
N004 C00E H00A 109.6 . . ?
N004 C00E H00B 109.6 . . ?
C00D C00E H00A 109.6 . . ?
C00D C00E H00B 109.6 . . ?
H00A C00E H00B 108.1 . . ?
N007 C00F C00B 110.2(2) . . ?
N007 C00F C00I 129.2(2) . . ?
C00B C00F C00I 120.3(2) . . ?
C00C C00G C00A 123.81(19) . . ?
C00C C00G C00N 117.6(2) . . ?
C00N C00G C00A 118.5(2) . . ?
O001 C00H C009 109.19(17) . . ?
O001 C00H H00H 113.1 . . ?
O001 C00H C00L 103.93(16) . . ?
C009 C00H H00H 113.1 . . ?
C009 C00H C00L 103.70(16) . . ?
C00L C00H H00H 113.1 . . ?
O006 C00I C00F 107.6(2) . . ?
O006 C00I H00E 110.2 . . ?
O006 C00I H00F 110.2 . . ?
C00F C00I H00E 110.2 . . ?
C00F C00I H00F 110.2 . . ?
H00E C00I H00F 108.5 . . ?
C00C C00J H00J 119.8 . . ?
C00C C00J C00Q 120.4(3) . . ?
C00Q C00J H00J 119.8 . . ?
O006 C00K C00A 122.9(2) . . ?
O006 C00K C00R 116.6(2) . . ?
C00A C00K C00R 120.4(3) . . ?
O002 C00L C00H 107.31(16) . . ?
O002 C00L H00L 111.1 . . ?
O005 C00L O002 111.26(19) . . ?
O005 C00L C00H 104.90(17) . . ?
O005 C00L H00L 111.1 . . ?
C00H C00L H00L 111.1 . . ?
C00X C00M C00S 121.4(3) . . ?
C00X C00M C00Y 117.6(3) . . ?
C00Y C00M C00S 121.0(3) . . ?
C00P C00N C00G 118.4(2) . . ?
C00T C00N C00G 118.5(2) . . ?
C00T C00N C00P 122.9(2) . . ?
O001 C00O C00U 108.9(2) . . ?
O001 C00O C00Z 111.0(2) . . ?
O005 C00O O001 105.08(17) . . ?
O005 C00O C00U 108.5(3) . . ?
O005 C00O C00Z 109.7(2) . . ?
C00U C00O C00Z 113.3(3) . . ?
C00N C00P H00P 118.9 . . ?
C00R C00P C00N 122.1(2) . . ?
C00R C00P H00P 118.9 . . ?
C00J C00Q H00Q 120.3 . . ?
C00T C00Q C00J 119.4(3) . . ?
C00T C00Q H00Q 120.3 . . ?
C00K C00R H00R 120.2 . . ?
C00P C00R C00K 119.7(3) . . ?
C00P C00R H00R 120.2 . . ?
O003 C00S C00M 108.6(2) . . ?
O003 C00S H00G 110.0 . . ?
O003 C00S H00I 110.0 . . ?
C00M C00S H00G 110.0 . . ?
C00M C00S H00I 110.0 . . ?
H00G C00S H00I 108.3 . . ?
C00N C00T H00T 119.0 . . ?
C00Q C00T C00N 122.0(2) . . ?
C00Q C00T H00T 119.0 . . ?
C00O C00U H00K 109.5 . . ?
C00O C00U H00M 109.5 . . ?
C00O C00U H00N 109.5 . . ?
H00K C00U H00M 109.5 . . ?
H00K C00U H00N 109.5 . . ?
H00M C00U H00N 109.5 . . ?
C00W C00V H00V 119.9 . . ?
C00W C00V C00X 120.2(3) . . ?
C00X C00V H00V 119.9 . . ?
C00V C00W H00W 120.3 . . ?
C010 C00W C00V 119.4(3) . . ?
C010 C00W H00W 120.3 . . ?
C00M C00X C00V 121.1(3) . . ?
C00M C00X H00X 119.5 . . ?
C00V C00X H00X 119.5 . . ?
C00M C00Y H00Y 119.5 . . ?
C00M C00Y C010 121.0(3) . . ?
C010 C00Y H00Y 119.5 . . ?
C00O C00Z H00O 109.5 . . ?
C00O C00Z H00S 109.5 . . ?
C00O C00Z H00U 109.5 . . ?
H00O C00Z H00S 109.5 . . ?
H00O C00Z H00U 109.5 . . ?
H00S C00Z H00U 109.5 . . ?
C00W C010 C00Y 120.8(3) . . ?
C00W C010 H010 119.6 . . ?
C00Y C010 H010 119.6 . . ?

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 C00H C00L O002 -105.16(18) . . . . ?
O001 C00H C00L O005 13.3(2) . . . . ?
O002 C00D C00E N004 -175.41(16) . . . . ?
O003 C009 C00D O002 -75.16(19) . . . . ?
O003 C009 C00D C00E 42.0(2) . . . . ?
O003 C009 C00H O001 -164.86(15) . . . . ?
O003 C009 C00H C00L 84.82(19) . . . . ?
N004 C00B C00F N007 2.3(2) . . . . ?
N004 C00B C00F C00I -172.4(2) . . . . ?
O006 C00K C00R C00P 179.7(3) . . . . ?
N007 C00F C00I O006 -143.6(2) . . . . ?
N008 N004 C00B C00A 179.8(2) . . . . ?
N008 N004 C00B C00F -2.6(2) . . . . ?
N008 N004 C00E C00D 39.8(2) . . . . ?
N008 N007 C00F C00B -1.2(3) . . . . ?
N008 N007 C00F C00I 172.8(2) . . . . ?
C009 O003 C00S C00M -178.2(2) . . . . ?
C009 C00D C00E N004 69.3(2) . . . . ?
C009 C00H C00L O002 9.0(2) . . . . ?
C009 C00H C00L O005 127.41(18) . . . . ?
C00A C00B C00F N007 -179.57(19) . . . . ?
C00A C00B C00F C00I 5.7(3) . . . . ?
C00A C00G C00N C00P 3.9(3) . . . . ?
C00A C00G C00N C00T -179.3(2) . . . . ?
C00A C00K C00R C00P -3.7(5) . . . . ?
C00B N004 N008 N007 1.9(2) . . . . ?
C00B N004 C00E C00D -128.8(2) . . . . ?
C00B C00A C00G C00C -8.5(3) . . . . ?
C00B C00A C00G C00N 175.7(2) . . . . ?
C00B C00A C00K O006 1.5(3) . . . . ?
C00B C00A C00K C00R -174.9(2) . . . . ?
C00B C00F C00I O006 30.0(3) . . . . ?
C00C C00G C00N C00P -172.2(2) . . . . ?
C00C C00G C00N C00T 4.6(3) . . . . ?
C00C C00J C00Q C00T 2.9(4) . . . . ?
C00D O002 C00L O005 -97.11(18) . . . . ?
C00D O002 C00L C00H 17.1(2) . . . . ?
C00D C009 C00H O001 80.72(18) . . . . ?
C00D C009 C00H C00L -29.59(19) . . . . ?
C00E N004 N008 N007 -168.97(17) . . . . ?
C00E N004 C00B C00A -11.0(4) . . . . ?
C00E N004 C00B C00F 166.7(2) . . . . ?
C00F N007 N008 N004 -0.4(2) . . . . ?
C00G C00A C00B N004 -30.6(4) . . . . ?
C00G C00A C00B C00F 152.0(2) . . . . ?
C00G C00A C00K O006 -173.8(2) . . . . ?
C00G C00A C00K C00R 9.8(4) . . . . ?
C00G C00C C00J C00Q -0.5(4) . . . . ?
C00G C00N C00P C00R 2.1(4) . . . . ?
C00G C00N C00T C00Q -2.4(4) . . . . ?
C00H O001 C00O O005 27.3(2) . . . . ?
C00H O001 C00O C00U 143.3(2) . . . . ?
C00H O001 C00O C00Z -91.3(3) . . . . ?
C00H C009 C00D O002 40.49(18) . . . . ?
C00H C009 C00D C00E 157.67(17) . . . . ?
C00I O006 C00K C00A 37.0(3) . . . . ?
C00I O006 C00K C00R -146.5(3) . . . . ?
C00J C00C C00G C00A -179.2(2) . . . . ?
C00J C00C C00G C00N -3.3(3) . . . . ?
C00J C00Q C00T C00N -1.4(5) . . . . ?
C00K O006 C00I C00F -50.2(3) . . . . ?
C00K C00A C00B N004 154.5(2) . . . . ?
C00K C00A C00B C00F -22.9(3) . . . . ?
C00K C00A C00G C00C 166.0(2) . . . . ?
C00K C00A C00G C00N -9.8(3) . . . . ?
C00L O002 C00D C009 -36.6(2) . . . . ?
C00L O002 C00D C00E -160.15(17) . . . . ?
C00L O005 C00O O001 -18.4(3) . . . . ?
C00L O005 C00O C00U -134.7(2) . . . . ?
C00L O005 C00O C00Z 101.0(3) . . . . ?
C00M C00Y C010 C00W 0.0(7) . . . . ?
C00N C00P C00R C00K -2.3(5) . . . . ?
C00O O001 C00H C009 -135.13(19) . . . . ?
C00O O001 C00H C00L -25.0(2) . . . . ?
C00O O005 C00L O002 118.9(2) . . . . ?
C00O O005 C00L C00H 3.2(3) . . . . ?
C00P C00N C00T C00Q 174.3(3) . . . . ?
C00S O003 C009 C00D -154.3(2) . . . . ?
C00S O003 C009 C00H 96.2(2) . . . . ?
C00S C00M C00X C00V 178.5(3) . . . . ?
C00S C00M C00Y C010 -178.9(4) . . . . ?
C00T C00N C00P C00R -174.6(3) . . . . ?
C00V C00W C010 C00Y -0.6(7) . . . . ?
C00W C00V C00X C00M 0.6(6) . . . . ?
C00X C00M C00S O003 111.5(3) . . . . ?
C00X C00M C00Y C010 0.8(6) . . . . ?
C00X C00V C00W C010 0.2(7) . . . . ?
C00Y C00M C00S O003 -68.8(4) . . . . ?
C00Y C00M C00X C00V -1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
