# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rf1679_a
_database_code_depnum_ccdc_archive 'CCDC 2065318'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-02-26 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H29 N O7'
_chemical_formula_sum            'C16 H29 N O7'
_chemical_formula_weight         347.40
_chemical_absolute_configuration syn
_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                   8.9020(3)
_cell_length_b                   9.3994(4)
_cell_length_c                   21.8511(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1828.36(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.9133.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82288
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4934
_reflns_number_total             5336
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 2041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.034
_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)+(0.0402P)²+0.2933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0759
_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:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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
N1 N 0.68354(13) 0.54527(13) 0.47425(5) 0.0139(2) Uani 1 1 d . . . . .
H1 H 0.774(2) 0.574(2) 0.4741(8) 0.018(4) Uiso 1 1 d . . . . .
C1 C 0.61507(14) 0.50457(14) 0.53186(5) 0.0126(2) Uani 1 1 d . . . . .
H1A H 0.5376 0.4300 0.5236 0.015 Uiso 1 1 calc R U . . .
O2 O 0.64844(10) 0.74012(10) 0.57150(5) 0.01520(19) Uani 1 1 d . . . . .
C2 C 0.53999(14) 0.62821(14) 0.56618(6) 0.0130(2) Uani 1 1 d . . . . .
H2 H 0.4451 0.6605 0.5460 0.016 Uiso 1 1 calc R U . . .
C3 C 0.51214(14) 0.56429(14) 0.62959(6) 0.0139(2) Uani 1 1 d . . . . .
H3 H 0.5136 0.6379 0.6626 0.017 Uiso 1 1 calc R U . . .
O3 O 0.37450(10) 0.48658(11) 0.62830(4) 0.0177(2) Uani 1 1 d . . . . .
O4 O 0.55265(12) 0.31957(11) 0.64618(5) 0.0220(2) Uani 1 1 d . . . . .
C4 C 0.63528(14) 0.44893(15) 0.63881(6) 0.0145(2) Uani 1 1 d . . . . .
H4 H 0.6999 0.4697 0.6752 0.017 Uiso 1 1 calc R U . . .
C5 C 0.72706(14) 0.44609(15) 0.57905(6) 0.0129(2) Uani 1 1 d . . . . .
H5 H 0.8118 0.5153 0.5830 0.016 Uiso 1 1 calc R U . . .
C6 C 0.79191(16) 0.30208(15) 0.56320(7) 0.0176(3) Uani 1 1 d . . . . .
H6A H 0.7109 0.2301 0.5614 0.021 Uiso 1 1 calc R U . . .
H6B H 0.8418 0.3059 0.5227 0.021 Uiso 1 1 calc R U . . .
H6 H 0.921(3) 0.182(3) 0.6034(10) 0.040(6) Uiso 1 1 d . . . . .
O6 O 0.89814(13) 0.26469(13) 0.60939(5) 0.0245(2) Uani 1 1 d . . . . .
C7 C 0.58492(16) 0.87589(15) 0.58115(6) 0.0169(3) Uani 1 1 d . . . . .
H7A H 0.5082 0.8692 0.6138 0.020 Uiso 1 1 calc R U . . .
H7B H 0.6643 0.9418 0.5954 0.020 Uiso 1 1 calc R U . . .
O7 O 0.51811(11) 0.93201(11) 0.52812(5) 0.0177(2) Uani 1 1 d . . . . .
C8 C 0.62556(16) 0.95973(16) 0.48025(7) 0.0193(3) Uani 1 1 d . . . . .
H8A H 0.6551 0.8698 0.4610 0.029 Uiso 1 1 calc R U . . .
H8B H 0.7144 1.0060 0.4977 0.029 Uiso 1 1 calc R U . . .
H8C H 0.5802 1.0222 0.4495 0.029 Uiso 1 1 calc R U . . .
C9 C 0.40068(17) 0.35444(16) 0.65925(7) 0.0201(3) Uani 1 1 d . . . . .
C10 C 0.3003(2) 0.2427(2) 0.63152(9) 0.0332(4) Uani 1 1 d . . . . .
H10A H 0.1950 0.2671 0.6394 0.050 Uiso 1 1 calc R U . . .
H10B H 0.3229 0.1500 0.6499 0.050 Uiso 1 1 calc R U . . .
H10C H 0.3176 0.2382 0.5873 0.050 Uiso 1 1 calc R U . . .
C11 C 0.37743(18) 0.3734(2) 0.72795(7) 0.0281(4) Uani 1 1 d . . . . .
H11A H 0.4437 0.4490 0.7430 0.042 Uiso 1 1 calc R U . . .
H11B H 0.4011 0.2842 0.7490 0.042 Uiso 1 1 calc R U . . .
H11C H 0.2726 0.3993 0.7359 0.042 Uiso 1 1 calc R U . . .
C12 C 0.59754(14) 0.56034(13) 0.42387(6) 0.0123(2) Uani 1 1 d . . . . .
O12 O 0.46631(11) 0.52137(11) 0.42055(4) 0.0172(2) Uani 1 1 d . . . . .
C13 C 0.59768(15) 0.66175(14) 0.32046(6) 0.0139(2) Uani 1 1 d . . . . .
O13 O 0.67538(10) 0.62255(11) 0.37818(4) 0.01375(19) Uani 1 1 d . . . . .
C14 C 0.5410(2) 0.52927(16) 0.28775(7) 0.0243(3) Uani 1 1 d . . . . .
H14A H 0.5090 0.5545 0.2462 0.037 Uiso 1 1 calc R U . . .
H14B H 0.4557 0.4894 0.3103 0.037 Uiso 1 1 calc R U . . .
H14C H 0.6218 0.4586 0.2856 0.037 Uiso 1 1 calc R U . . .
C15 C 0.72264(16) 0.73108(18) 0.28375(7) 0.0216(3) Uani 1 1 d . . . . .
H15A H 0.8068 0.6645 0.2797 0.032 Uiso 1 1 calc R U . . .
H15B H 0.7567 0.8173 0.3048 0.032 Uiso 1 1 calc R U . . .
H15C H 0.6851 0.7562 0.2430 0.032 Uiso 1 1 calc R U . . .
C16 C 0.47323(17) 0.76791(16) 0.33360(7) 0.0203(3) Uani 1 1 d . . . . .
H16A H 0.4249 0.7957 0.2951 0.030 Uiso 1 1 calc R U . . .
H16B H 0.5158 0.8523 0.3534 0.030 Uiso 1 1 calc R U . . .
H16C H 0.3986 0.7242 0.3607 0.030 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
N1 H1 0.85(2) . ?
N1 C1 1.4500(16) . ?
N1 C12 1.3485(17) . ?
C1 H1A 1.0000 . ?
C1 C2 1.5361(18) . ?
C1 C5 1.5359(17) . ?
O2 C2 1.4325(15) . ?
O2 C7 1.4117(16) . ?
C2 H2 1.0000 . ?
C2 C3 1.5306(18) . ?
C3 H3 1.0000 . ?
C3 O3 1.4268(16) . ?
C3 C4 1.5549(18) . ?
O3 C9 1.4332(17) . ?
O4 C4 1.4302(17) . ?
O4 C9 1.4210(18) . ?
C4 H4 1.0000 . ?
C4 C5 1.5406(18) . ?
C5 H5 1.0000 . ?
C5 C6 1.5118(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O6 1.4272(17) . ?
O6 H6 0.81(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 O7 1.4052(17) . ?
O7 C8 1.4412(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.506(2) . ?
C9 C11 1.526(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O12 1.2264(16) . ?
C12 O13 1.3486(16) . ?
C13 O13 1.4850(15) . ?
C13 C14 1.5218(19) . ?
C13 C15 1.5184(19) . ?
C13 C16 1.5184(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C1 N1 H1 119.1(12) . . ?
C12 N1 H1 120.0(12) . . ?
C12 N1 C1 119.86(11) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 C2 114.02(11) . . ?
N1 C1 C5 113.85(10) . . ?
C2 C1 H1A 108.6 . . ?
C5 C1 H1A 108.6 . . ?
C5 C1 C2 103.03(10) . . ?
C7 O2 C2 113.95(10) . . ?
C1 C2 H2 112.5 . . ?
O2 C2 C1 107.57(10) . . ?
O2 C2 H2 112.5 . . ?
O2 C2 C3 108.90(10) . . ?
C3 C2 C1 102.44(10) . . ?
C3 C2 H2 112.5 . . ?
C2 C3 H3 112.3 . . ?
C2 C3 C4 106.07(10) . . ?
O3 C3 C2 108.79(10) . . ?
O3 C3 H3 112.3 . . ?
O3 C3 C4 104.54(10) . . ?
C4 C3 H3 112.3 . . ?
C3 O3 C9 107.13(10) . . ?
C9 O4 C4 108.43(11) . . ?
C3 C4 H4 111.8 . . ?
O4 C4 C3 104.17(10) . . ?
O4 C4 H4 111.8 . . ?
O4 C4 C5 110.70(11) . . ?
C5 C4 C3 106.03(10) . . ?
C5 C4 H4 111.8 . . ?
C1 C5 C4 102.63(10) . . ?
C1 C5 H5 108.4 . . ?
C4 C5 H5 108.4 . . ?
C6 C5 C1 114.49(11) . . ?
C6 C5 C4 114.35(11) . . ?
C6 C5 H5 108.4 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O6 C6 C5 108.15(11) . . ?
O6 C6 H6A 110.1 . . ?
O6 C6 H6B 110.1 . . ?
C6 O6 H6 106.6(16) . . ?
O2 C7 H7A 109.1 . . ?
O2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
O7 C7 O2 112.68(11) . . ?
O7 C7 H7A 109.1 . . ?
O7 C7 H7B 109.1 . . ?
C7 O7 C8 112.68(11) . . ?
O7 C8 H8A 109.5 . . ?
O7 C8 H8B 109.5 . . ?
O7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 108.54(12) . . ?
O3 C9 C11 109.93(13) . . ?
O4 C9 O3 105.07(11) . . ?
O4 C9 C10 108.86(14) . . ?
O4 C9 C11 110.72(12) . . ?
C10 C9 C11 113.37(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 O13 110.99(11) . . ?
O12 C12 N1 123.90(12) . . ?
O12 C12 O13 125.11(12) . . ?
O13 C13 C14 110.51(11) . . ?
O13 C13 C15 102.36(10) . . ?
O13 C13 C16 110.01(10) . . ?
C15 C13 C14 110.24(12) . . ?
C16 C13 C14 112.62(12) . . ?
C16 C13 C15 110.63(12) . . ?
C12 O13 C13 119.80(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 O2 -52.55(14) . . . . ?
N1 C1 C2 C3 -167.25(10) . . . . ?
N1 C1 C5 C4 165.96(11) . . . . ?
N1 C1 C5 C6 -69.55(15) . . . . ?
N1 C12 O13 C13 -174.19(10) . . . . ?
C1 N1 C12 O12 -11.4(2) . . . . ?
C1 N1 C12 O13 168.95(11) . . . . ?
C1 C2 C3 O3 -84.25(12) . . . . ?
C1 C2 C3 C4 27.71(13) . . . . ?
C1 C5 C6 O6 177.45(11) . . . . ?
O2 C2 C3 O3 162.03(10) . . . . ?
O2 C2 C3 C4 -86.01(12) . . . . ?
O2 C7 O7 C8 -65.02(15) . . . . ?
C2 C1 C5 C4 41.96(12) . . . . ?
C2 C1 C5 C6 166.45(11) . . . . ?
C2 O2 C7 O7 -73.95(14) . . . . ?
C2 C3 O3 C9 135.57(11) . . . . ?
C2 C3 C4 O4 -118.96(11) . . . . ?
C2 C3 C4 C5 -2.10(14) . . . . ?
C3 O3 C9 O4 -33.20(14) . . . . ?
C3 O3 C9 C10 -149.52(13) . . . . ?
C3 O3 C9 C11 85.97(14) . . . . ?
C3 C4 C5 C1 -24.35(13) . . . . ?
C3 C4 C5 C6 -148.93(11) . . . . ?
O3 C3 C4 O4 -4.07(13) . . . . ?
O3 C3 C4 C5 112.80(11) . . . . ?
O4 C4 C5 C1 88.04(12) . . . . ?
O4 C4 C5 C6 -36.54(15) . . . . ?
C4 C3 O3 C9 22.60(13) . . . . ?
C4 O4 C9 O3 30.61(14) . . . . ?
C4 O4 C9 C10 146.71(12) . . . . ?
C4 O4 C9 C11 -88.02(15) . . . . ?
C4 C5 C6 O6 -64.53(15) . . . . ?
C5 C1 C2 O2 71.34(12) . . . . ?
C5 C1 C2 C3 -43.36(12) . . . . ?
C7 O2 C2 C1 158.14(10) . . . . ?
C7 O2 C2 C3 -91.54(13) . . . . ?
C9 O4 C4 C3 -16.18(14) . . . . ?
C9 O4 C4 C5 -129.75(12) . . . . ?
C12 N1 C1 C2 -80.51(15) . . . . ?
C12 N1 C1 C5 161.65(11) . . . . ?
O12 C12 O13 C13 6.22(19) . . . . ?
C14 C13 O13 C12 -64.36(15) . . . . ?
C15 C13 O13 C12 178.24(12) . . . . ?
C16 C13 O13 C12 60.62(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
