# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_17gtu174_bp17es_03_a_0m
_database_code_depnum_ccdc_archive 'CCDC 2104041'
loop_
_audit_author_name
_audit_author_address
'Elif Senkuytu'
;Ataturk University
Turkey
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 N3 O14 P3'
_chemical_formula_sum            'C44 H36 N3 O14 P3'
_chemical_formula_weight         923.67
_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'
P P 0.1023 0.0942 '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                   8.6664(5)
_cell_length_b                   22.8800(12)
_cell_length_c                   21.5111(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.321(3)
_cell_angle_gamma                90
_cell_volume                     4265.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8592
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.178
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31960
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5841
_reflns_number_total             7411
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7411
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.067
_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)+(0.0887P)²+5.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O12-C44 = O14-C36
 1.4 with sigma of 0.02
 O14-C36
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C35 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C36 \\sim O14: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Rigid body (RIGU) restrains
 O14, C36, O12, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C18(H18), C23(H23), C5(H5), C25(H25), C26(H26), C8(H8),
 C38(H38), C22(H22), C17(H17), C4(H4), C3(H3), C9(H9), C15(H15), C42(H42),
 C14(H14), C39(H39), C10(H10), C41(H41), C30(H30), C34(H34), C31(H31), C33(H33)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C20(H20A,H20B,H20C), C44(H44A,H44B,H44C), C36(H36A,H36B,
 H36C)
;
_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
P2 P 0.40391(10) 0.71836(4) 0.13355(4) 0.0346(2) Uani 1 1 d . . . . .
P1 P 0.25122(10) 0.74406(4) 0.24220(4) 0.0327(2) Uani 1 1 d . . . . .
P3 P 0.11105(10) 0.76916(4) 0.12981(4) 0.0343(2) Uani 1 1 d . . . . .
O2 O 0.2939(3) 0.79654(9) 0.28706(9) 0.0388(6) Uani 1 1 d . . . . .
O5 O -0.0408(3) 0.74190(10) 0.10090(11) 0.0444(6) Uani 1 1 d . . . . .
O1 O 0.2036(3) 0.69407(9) 0.28881(10) 0.0414(6) Uani 1 1 d . . . . .
O3 O 0.4462(3) 0.65546(10) 0.10944(11) 0.0451(6) Uani 1 1 d . . . . .
O4 O 0.5587(3) 0.74564(10) 0.10834(12) 0.0459(6) Uani 1 1 d . . . . .
O6 O 0.0731(3) 0.83219(10) 0.10447(11) 0.0465(6) Uani 1 1 d . . . . .
N3 N 0.1090(3) 0.76663(12) 0.20299(12) 0.0368(6) Uani 1 1 d . . . . .
N2 N 0.2595(3) 0.74368(13) 0.09767(12) 0.0409(7) Uani 1 1 d . . . . .
O9 O 0.0922(4) 0.42178(13) 0.16834(14) 0.0676(8) Uani 1 1 d . . . . .
N1 N 0.3959(3) 0.72024(12) 0.20653(12) 0.0386(7) Uani 1 1 d . . . . .
O8 O -0.3626(3) 0.49890(12) 0.07466(15) 0.0647(8) Uani 1 1 d . . . . .
O10 O -0.0013(4) 0.43825(15) 0.07427(15) 0.0819(10) Uani 1 1 d . . . . .
O7 O -0.2970(4) 0.49030(14) 0.17434(17) 0.0825(10) Uani 1 1 d . . . . .
C37 C 0.6082(4) 0.80328(15) 0.11809(16) 0.0397(8) Uani 1 1 d . . . . .
C7 C 0.1717(4) 0.73420(14) 0.39202(14) 0.0361(7) Uani 1 1 d . . . . .
C1 C 0.3863(4) 0.78955(14) 0.34035(14) 0.0365(7) Uani 1 1 d . . . . .
C13 C -0.0938(4) 0.68481(15) 0.10889(16) 0.0403(8) Uani 1 1 d . . . . .
C6 C 0.3258(4) 0.76165(15) 0.39209(14) 0.0367(8) Uani 1 1 d . . . . .
C12 C 0.1110(4) 0.70406(14) 0.34159(14) 0.0369(7) Uani 1 1 d . . . . .
C24 C 0.1748(4) 0.50664(16) 0.11766(17) 0.0438(8) Uani 1 1 d . . . . .
C21 C 0.3470(4) 0.60732(14) 0.11432(16) 0.0396(8) Uani 1 1 d . . . . .
C29 C 0.1690(4) 0.88098(15) 0.11009(17) 0.0443(8) Uani 1 1 d . . . . .
C11 C -0.0325(5) 0.67811(17) 0.34261(18) 0.0506(9) Uani 1 1 d . . . . .
H11 H -0.070311 0.658832 0.307647 0.061 Uiso 1 1 calc R . . . .
C2 C 0.5298(5) 0.81567(16) 0.34113(17) 0.0475(9) Uani 1 1 d . . . . .
H2 H 0.567709 0.833729 0.305633 0.057 Uiso 1 1 calc R . . . .
C18 C -0.1247(4) 0.65291(17) 0.05673(17) 0.0477(9) Uani 1 1 d . . . . .
H18 H -0.100314 0.667877 0.017801 0.057 Uiso 1 1 calc R . . . .
C27 C 0.0792(5) 0.45289(17) 0.11669(18) 0.0507(9) Uani 1 1 d . . . . .
C16 C -0.2248(4) 0.57554(16) 0.11940(18) 0.0474(9) Uani 1 1 d . . . . .
C40 C 0.7361(5) 0.91228(17) 0.13058(18) 0.0524(10) Uani 1 1 d . . . . .
O12 O 0.8780(5) 0.97989(17) 0.18808(19) 0.1029(13) Uani 1 1 d D U . . .
C23 C 0.2650(5) 0.52285(17) 0.16853(18) 0.0522(10) Uani 1 1 d . . . . .
H23 H 0.265953 0.499647 0.204023 0.063 Uiso 1 1 calc R . . . .
C5 C 0.4177(4) 0.76255(18) 0.44578(16) 0.0481(9) Uani 1 1 d . . . . .
H5 H 0.381093 0.744796 0.481689 0.058 Uiso 1 1 calc R . . . .
C25 C 0.1717(5) 0.54229(17) 0.06587(17) 0.0514(9) Uani 1 1 d . . . . .
H25 H 0.111435 0.531956 0.031697 0.062 Uiso 1 1 calc R . . . .
C26 C 0.2568(5) 0.59277(17) 0.06437(17) 0.0500(9) Uani 1 1 d . . . . .
H26 H 0.253212 0.616921 0.029617 0.060 Uiso 1 1 calc R . . . .
C8 C 0.0798(4) 0.73627(18) 0.44552(17) 0.0482(9) Uani 1 1 d . . . . .
H8 H 0.116168 0.755993 0.480442 0.058 Uiso 1 1 calc R . . . .
C38 C 0.6728(5) 0.81895(18) 0.17395(17) 0.0530(10) Uani 1 1 d . . . . .
H38 H 0.674588 0.792932 0.207160 0.064 Uiso 1 1 calc R . . . .
C19 C -0.2964(5) 0.51732(18) 0.1267(2) 0.0556(10) Uani 1 1 d . . . . .
C22 C 0.3529(5) 0.57308(17) 0.16671(17) 0.0503(9) Uani 1 1 d . . . . .
H22 H 0.414983 0.583542 0.200314 0.060 Uiso 1 1 calc R . . . .
C17 C -0.1916(5) 0.59876(17) 0.06162(18) 0.0514(9) Uani 1 1 d . . . . .
H17 H -0.214707 0.577544 0.025890 0.062 Uiso 1 1 calc R . . . .
C4 C 0.5594(5) 0.7887(2) 0.44715(18) 0.0579(11) Uani 1 1 d . . . . .
H4 H 0.617154 0.788699 0.483718 0.070 Uiso 1 1 calc R . . . .
C3 C 0.6164(5) 0.81470(19) 0.39518(19) 0.0570(10) Uani 1 1 d . . . . .
H3 H 0.713699 0.831828 0.396089 0.068 Uiso 1 1 calc R . . . .
C9 C -0.0617(5) 0.7101(2) 0.44758(19) 0.0578(10) Uani 1 1 d . . . . .
H9 H -0.119713 0.711695 0.483785 0.069 Uiso 1 1 calc R . . . .
C15 C -0.1931(5) 0.60907(19) 0.17180(19) 0.0603(11) Uani 1 1 d . . . . .
H15 H -0.215152 0.594075 0.210943 0.072 Uiso 1 1 calc R . . . .
C42 C 0.6057(5) 0.84046(18) 0.06864(18) 0.0594(11) Uani 1 1 d . . . . .
H42 H 0.561233 0.829016 0.031132 0.071 Uiso 1 1 calc R . . . .
C14 C -0.1302(5) 0.66373(19) 0.16693(18) 0.0579(11) Uani 1 1 d . . . . .
H14 H -0.112214 0.686239 0.202236 0.069 Uiso 1 1 calc R . . . .
C39 C 0.7349(5) 0.87403(19) 0.17982(18) 0.0573(11) Uani 1 1 d . . . . .
H39 H 0.776829 0.885566 0.217768 0.069 Uiso 1 1 calc R . . . .
C10 C -0.1190(5) 0.6810(2) 0.3959(2) 0.0627(11) Uani 1 1 d . . . . .
H10 H -0.215769 0.663558 0.397216 0.075 Uiso 1 1 calc R . . . .
O11 O 0.8179(7) 1.00294(18) 0.0925(2) 0.1287(18) Uani 1 1 d . . . . .
C43 C 0.8092(6) 0.9706(2) 0.1348(2) 0.0680(12) Uani 1 1 d . . . . .
C41 C 0.6696(6) 0.8949(2) 0.0749(2) 0.0693(13) Uani 1 1 d . . . . .
H41 H 0.668354 0.920504 0.041302 0.083 Uiso 1 1 calc R . . . .
C30 C 0.2282(6) 0.8992(2) 0.1648(2) 0.0718(14) Uani 1 1 d . . . . .
H30 H 0.213071 0.877221 0.200583 0.086 Uiso 1 1 calc R . . . .
C34 C 0.1940(7) 0.9119(2) 0.0571(2) 0.0817(16) Uani 1 1 d . . . . .
H34 H 0.154734 0.898782 0.019242 0.098 Uiso 1 1 calc R . . . .
C32 C 0.3351(6) 0.9829(2) 0.1157(3) 0.0792(14) Uani 1 1 d . U . . .
C28 C -0.0118(6) 0.3729(2) 0.1736(2) 0.0811(15) Uani 1 1 d . . . . .
H28A H 0.001474 0.347330 0.138684 0.122 Uiso 1 1 calc GR . . . .
H28B H -0.116236 0.386841 0.174421 0.122 Uiso 1 1 calc GR . . . .
H28C H 0.010148 0.351950 0.211331 0.122 Uiso 1 1 calc GR . . . .
O13 O 0.4514(8) 1.0666(2) 0.0714(3) 0.158(2) Uani 1 1 d . . . . .
O14 O 0.4595(8) 1.0564(2) 0.1679(3) 0.173(2) Uani 1 1 d D U . . .
C20 C -0.4361(6) 0.4426(2) 0.0774(3) 0.0833(15) Uani 1 1 d . . . . .
H20A H -0.492272 0.435835 0.039468 0.125 Uiso 1 1 calc GR . . . .
H20B H -0.505849 0.441644 0.111846 0.125 Uiso 1 1 calc GR . . . .
H20C H -0.359093 0.412823 0.082584 0.125 Uiso 1 1 calc GR . . . .
C31 C 0.3109(7) 0.9502(2) 0.1675(3) 0.0829(15) Uani 1 1 d . . . . .
H31 H 0.351020 0.962692 0.205422 0.099 Uiso 1 1 calc R . . . .
C33 C 0.2785(8) 0.9628(2) 0.0603(3) 0.103(2) Uani 1 1 d . . . . .
H33 H 0.297324 0.983851 0.024089 0.123 Uiso 1 1 calc R . . . .
C35 C 0.4183(10) 1.0390(3) 0.1153(5) 0.125(2) Uani 1 1 d . U . . .
C44 C 0.9621(9) 1.0332(3) 0.1957(4) 0.143(3) Uani 1 1 d D U . . .
H44A H 1.021408 1.040705 0.158957 0.215 Uiso 1 1 calc GR . . . .
H44B H 1.030110 1.029926 0.230862 0.215 Uiso 1 1 calc GR . . . .
H44C H 0.891166 1.064816 0.202254 0.215 Uiso 1 1 calc GR . . . .
C36 C 0.5354(12) 1.1129(3) 0.1590(4) 0.177(2) Uani 1 1 d D U . . .
H36A H 0.631599 1.113351 0.181400 0.266 Uiso 1 1 calc GR . . . .
H36B H 0.470062 1.143541 0.174344 0.266 Uiso 1 1 calc GR . . . .
H36C H 0.554420 1.118997 0.115589 0.266 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 O3 1.574(2) . ?
P2 O4 1.579(3) . ?
P2 N2 1.577(3) . ?
P2 N1 1.572(3) . ?
P1 O2 1.583(2) . ?
P1 O1 1.578(2) . ?
P1 N3 1.577(3) . ?
P1 N1 1.571(3) . ?
P3 O5 1.580(2) . ?
P3 O6 1.576(2) . ?
P3 N3 1.576(3) . ?
P3 N2 1.576(3) . ?
O2 C1 1.404(4) . ?
O5 C13 1.396(4) . ?
O1 C12 1.412(4) . ?
O3 C21 1.402(4) . ?
O4 C37 1.402(4) . ?
O6 C29 1.397(4) . ?
O9 C27 1.324(5) . ?
O9 C28 1.441(5) . ?
O8 C19 1.323(5) . ?
O8 C20 1.438(5) . ?
O10 C27 1.194(5) . ?
O7 C19 1.198(5) . ?
C37 C38 1.370(5) . ?
C37 C42 1.362(5) . ?
C7 C6 1.476(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.404(5) . ?
C1 C6 1.388(5) . ?
C1 C2 1.380(5) . ?
C13 C18 1.364(5) . ?
C13 C14 1.377(5) . ?
C6 C5 1.399(5) . ?
C12 C11 1.378(5) . ?
C24 C27 1.483(5) . ?
C24 C23 1.392(5) . ?
C24 C25 1.381(5) . ?
C21 C26 1.366(5) . ?
C21 C22 1.373(5) . ?
C29 C30 1.347(6) . ?
C29 C34 1.360(6) . ?
C11 C10 1.375(6) . ?
C2 C3 1.381(5) . ?
C18 C17 1.372(5) . ?
C16 C19 1.478(5) . ?
C16 C17 1.383(5) . ?
C16 C15 1.390(6) . ?
C40 C39 1.374(6) . ?
C40 C43 1.480(6) . ?
C40 C41 1.385(6) . ?
O12 C43 1.307(6) . ?
O12 C44 1.430(6) . ?
C23 C22 1.380(5) . ?
C5 C4 1.366(6) . ?
C25 C26 1.371(5) . ?
C8 C9 1.366(6) . ?
C38 C39 1.376(6) . ?
C4 C3 1.362(6) . ?
C9 C10 1.385(6) . ?
C15 C14 1.369(6) . ?
C42 C41 1.369(6) . ?
O11 C43 1.175(6) . ?
C30 C31 1.371(6) . ?
C34 C33 1.378(7) . ?
C32 C31 1.358(7) . ?
C32 C33 1.368(8) . ?
C32 C35 1.472(8) . ?
O13 C35 1.173(9) . ?
O14 C35 1.248(9) . ?
O14 C36 1.464(7) . ?

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
O3 P2 O4 92.77(13) . . ?
O3 P2 N2 111.11(15) . . ?
N2 P2 O4 111.11(15) . . ?
N1 P2 O3 111.46(14) . . ?
N1 P2 O4 112.01(15) . . ?
N1 P2 N2 116.05(15) . . ?
O1 P1 O2 102.91(12) . . ?
N3 P1 O2 104.88(13) . . ?
N3 P1 O1 111.76(15) . . ?
N1 P1 O2 112.13(15) . . ?
N1 P1 O1 105.75(14) . . ?
N1 P1 N3 118.42(15) . . ?
O6 P3 O5 93.05(13) . . ?
O6 P3 N2 110.88(15) . . ?
N3 P3 O5 111.38(15) . . ?
N3 P3 O6 112.07(14) . . ?
N3 P3 N2 116.01(15) . . ?
N2 P3 O5 111.19(15) . . ?
C1 O2 P1 122.8(2) . . ?
C13 O5 P3 126.5(2) . . ?
C12 O1 P1 123.1(2) . . ?
C21 O3 P2 123.4(2) . . ?
C37 O4 P2 125.5(2) . . ?
C29 O6 P3 125.3(2) . . ?
P3 N3 P1 122.23(18) . . ?
P3 N2 P2 124.66(18) . . ?
C27 O9 C28 115.7(3) . . ?
P1 N1 P2 122.49(17) . . ?
C19 O8 C20 116.2(4) . . ?
C38 C37 O4 120.0(3) . . ?
C42 C37 O4 117.8(3) . . ?
C42 C37 C38 121.7(3) . . ?
C12 C7 C6 123.5(3) . . ?
C12 C7 C8 116.3(3) . . ?
C8 C7 C6 120.2(3) . . ?
C6 C1 O2 119.4(3) . . ?
C2 C1 O2 118.1(3) . . ?
C2 C1 C6 122.2(3) . . ?
C18 C13 O5 117.6(3) . . ?
C18 C13 C14 120.9(3) . . ?
C14 C13 O5 121.1(3) . . ?
C1 C6 C7 122.7(3) . . ?
C1 C6 C5 116.1(3) . . ?
C5 C6 C7 121.2(3) . . ?
C7 C12 O1 119.7(3) . . ?
C11 C12 O1 117.4(3) . . ?
C11 C12 C7 122.7(3) . . ?
C23 C24 C27 122.9(3) . . ?
C25 C24 C27 118.1(3) . . ?
C25 C24 C23 119.0(3) . . ?
C26 C21 O3 118.8(3) . . ?
C26 C21 C22 121.7(3) . . ?
C22 C21 O3 119.3(3) . . ?
C30 C29 O6 123.1(3) . . ?
C30 C29 C34 120.6(4) . . ?
C34 C29 O6 116.1(4) . . ?
C10 C11 C12 119.2(4) . . ?
C1 C2 C3 119.3(4) . . ?
C13 C18 C17 120.1(4) . . ?
O9 C27 C24 112.9(3) . . ?
O10 C27 O9 122.5(4) . . ?
O10 C27 C24 124.6(4) . . ?
C17 C16 C19 122.0(4) . . ?
C17 C16 C15 118.4(4) . . ?
C15 C16 C19 119.5(4) . . ?
C39 C40 C43 122.2(4) . . ?
C39 C40 C41 118.6(4) . . ?
C41 C40 C43 119.2(4) . . ?
C43 O12 C44 117.9(5) . . ?
C22 C23 C24 120.5(4) . . ?
C4 C5 C6 122.1(4) . . ?
C26 C25 C24 120.6(3) . . ?
C21 C26 C25 119.5(3) . . ?
C9 C8 C7 121.7(4) . . ?
C37 C38 C39 118.5(4) . . ?
O8 C19 C16 112.2(4) . . ?
O7 C19 O8 123.7(4) . . ?
O7 C19 C16 124.0(4) . . ?
C21 C22 C23 118.7(3) . . ?
C18 C17 C16 120.4(4) . . ?
C3 C4 C5 120.3(3) . . ?
C4 C3 C2 120.0(4) . . ?
C8 C9 C10 120.1(4) . . ?
C14 C15 C16 121.3(4) . . ?
C37 C42 C41 119.1(4) . . ?
C15 C14 C13 118.9(4) . . ?
C40 C39 C38 121.2(4) . . ?
C11 C10 C9 119.9(4) . . ?
O12 C43 C40 113.2(4) . . ?
O11 C43 C40 123.3(5) . . ?
O11 C43 O12 123.1(5) . . ?
C42 C41 C40 120.8(4) . . ?
C29 C30 C31 119.8(4) . . ?
C29 C34 C33 119.0(5) . . ?
C31 C32 C33 118.2(4) . . ?
C31 C32 C35 124.3(6) . . ?
C33 C32 C35 117.5(6) . . ?
C35 O14 C36 106.9(7) . . ?
C32 C31 C30 121.2(5) . . ?
C32 C33 C34 121.1(5) . . ?
O13 C35 C32 126.6(8) . . ?
O13 C35 O14 119.2(6) . . ?
O14 C35 C32 114.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
