# 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 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_20gtu133_319_cd_02_1t_0m
_database_code_depnum_ccdc_archive 'CCDC 2062907'
loop_
_audit_author_name
_audit_author_address
'Ceylan MUTLU BALCI'
;Gebze Technical University
Turkey
;
_audit_update_record             
;
2021-02-13 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 N7 O6 P3'
_chemical_formula_sum            'C42 H30 N7 O6 P3'
_chemical_formula_weight         821.64
_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                   16.884(9)
_cell_length_b                   11.505(6)
_cell_length_c                   19.587(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.634(9)
_cell_angle_gamma                90
_cell_volume                     3792(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1023 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8362.
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    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -3.00 0.0440
1.00 -3.00 2.00 0.0950
0.00 1.00 0.00 0.0510
1.00 0.00 3.00 0.0210
0.00 1.00 -1.00 0.0500
1.00 3.00 -2.00 0.0460
2.00 3.00 -2.00 0.0460
3.00 1.00 -1.00 0.0420
3.00 -1.00 3.00 0.0500
-3.00 2.00 1.00 0.0530
3.00 0.00 -2.00 0.0230
-2.00 0.00 1.00 0.0470
-1.00 -3.00 0.00 0.0910

_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1761
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.210
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4127
_reflns_number_total             6665
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.947
_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)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
 C35(H35), C38(H38), C39(H39), C40(H40), C41(H41)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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
P1 P 0.35835(4) 0.37909(6) 0.72472(4) 0.0368(2) Uani 1 1 d . . . . .
P2 P 0.24347(4) 0.54400(6) 0.70307(4) 0.0371(2) Uani 1 1 d . . . . .
P3 P 0.20528(4) 0.32335(6) 0.74387(4) 0.03462(19) Uani 1 1 d . . . . .
O1 O 0.48052(15) 0.0915(2) 0.87425(13) 0.0777(7) Uani 1 1 d . . . . .
H1 H 0.460289 0.141518 0.848578 0.117 Uiso 1 1 calc R U . . .
O2 O 0.21351(12) 0.1432(2) 0.55976(10) 0.0617(6) Uani 1 1 d . . . . .
H2 H 0.238345 0.189101 0.585373 0.093 Uiso 1 1 calc R U . . .
O3 O 0.23029(11) 0.64392(14) 0.75616(8) 0.0407(5) Uani 1 1 d . . . . .
O4 O 0.22354(11) 0.60439(15) 0.63183(8) 0.0434(5) Uani 1 1 d . . . . .
O5 O 0.16069(10) 0.30234(15) 0.81043(8) 0.0415(5) Uani 1 1 d . . . . .
O6 O 0.17117(9) 0.22461(14) 0.69346(8) 0.0343(4) Uani 1 1 d . . . . .
N1 N 0.33361(13) 0.50593(18) 0.70434(11) 0.0416(6) Uani 1 1 d . . . . .
N2 N 0.18080(13) 0.44774(18) 0.71756(11) 0.0418(6) Uani 1 1 d . . . . .
N3 N 0.29728(12) 0.29673(17) 0.75594(10) 0.0360(5) Uani 1 1 d . . . . .
N4 N 0.44185(13) 0.38923(19) 0.77665(11) 0.0411(6) Uani 1 1 d . . . . .
N5 N 0.46949(13) 0.2925(2) 0.81238(12) 0.0453(6) Uani 1 1 d . . . . .
N6 N 0.39447(12) 0.30632(19) 0.65817(11) 0.0383(5) Uani 1 1 d . . . . .
N7 N 0.34131(13) 0.24482(19) 0.61652(11) 0.0435(6) Uani 1 1 d . . . . .
C1 C 0.48881(17) 0.4832(3) 0.79354(15) 0.0479(8) Uani 1 1 d . . . . .
H1A H 0.482607 0.557926 0.775812 0.057 Uiso 1 1 calc R U . . .
C2 C 0.54558(18) 0.4471(3) 0.84058(16) 0.0535(8) Uani 1 1 d . . . . .
H2A H 0.586367 0.492006 0.861629 0.064 Uiso 1 1 calc R U . . .
C3 C 0.53166(16) 0.3281(3) 0.85206(14) 0.0430(7) Uani 1 1 d . . . . .
C4 C 0.57229(17) 0.2485(3) 0.90164(14) 0.0470(8) Uani 1 1 d . . . . .
C5 C 0.63801(19) 0.2857(3) 0.94292(16) 0.0636(9) Uani 1 1 d . . . . .
H5 H 0.658149 0.359903 0.936980 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6736(2) 0.2145(4) 0.99234(18) 0.0785(12) Uani 1 1 d . . . . .
H6 H 0.717913 0.240402 1.019421 0.094 Uiso 1 1 calc R U . . .
C7 C 0.6447(2) 0.1066(4) 1.00189(18) 0.0813(12) Uani 1 1 d . . . . .
H7 H 0.668383 0.059737 1.036429 0.098 Uiso 1 1 calc R U . . .
C8 C 0.5812(2) 0.0657(3) 0.96156(18) 0.0726(10) Uani 1 1 d . . . . .
H8 H 0.562881 -0.009594 0.967562 0.087 Uiso 1 1 calc R U . . .
C9 C 0.54394(19) 0.1368(3) 0.91148(15) 0.0556(8) Uani 1 1 d . . . . .
C10 C 0.46683(17) 0.3030(3) 0.63430(16) 0.0516(8) Uani 1 1 d . . . . .
H10 H 0.512407 0.339134 0.653904 0.062 Uiso 1 1 calc R U . . .
C11 C 0.46160(18) 0.2376(2) 0.57658(15) 0.0508(8) Uani 1 1 d . . . . .
H11 H 0.502362 0.219893 0.549087 0.061 Uiso 1 1 calc R U . . .
C12 C 0.38197(16) 0.2020(2) 0.56684(13) 0.0391(7) Uani 1 1 d . . . . .
C13 C 0.34271(17) 0.1255(2) 0.51520(13) 0.0410(7) Uani 1 1 d . . . . .
C14 C 0.3861(2) 0.0745(3) 0.46587(15) 0.0562(8) Uani 1 1 d . . . . .
H14 H 0.440049 0.090250 0.465616 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3500(2) 0.0006(3) 0.41715(15) 0.0671(10) Uani 1 1 d . . . . .
H15 H 0.379743 -0.032471 0.384195 0.080 Uiso 1 1 calc R U . . .
C16 C 0.2713(2) -0.0240(3) 0.41729(16) 0.0647(9) Uani 1 1 d . . . . .
H16 H 0.247211 -0.073522 0.384308 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2274(2) 0.0241(3) 0.46593(15) 0.0610(9) Uani 1 1 d . . . . .
H17 H 0.173606 0.006493 0.466082 0.073 Uiso 1 1 calc R U . . .
C18 C 0.26249(17) 0.0985(3) 0.51470(13) 0.0445(7) Uani 1 1 d . . . . .
C19 C 0.25235(17) 0.7600(2) 0.74781(13) 0.0387(7) Uani 1 1 d . . . . .
C20 C 0.30712(17) 0.8068(3) 0.79547(15) 0.0485(7) Uani 1 1 d . . . . .
H20 H 0.332450 0.759659 0.829096 0.058 Uiso 1 1 calc R U . . .
C21 C 0.32451(19) 0.9226(3) 0.79356(18) 0.0592(9) Uani 1 1 d . . . . .
H21 H 0.361295 0.954611 0.826169 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2879(2) 0.9913(3) 0.7438(2) 0.0626(9) Uani 1 1 d . . . . .
H22 H 0.299862 1.070148 0.742212 0.075 Uiso 1 1 calc R U . . .
C23 C 0.23356(19) 0.9440(3) 0.69632(17) 0.0554(8) Uani 1 1 d . . . . .
H23 H 0.209714 0.991666 0.662270 0.067 Uiso 1 1 calc R U . . .
C24 C 0.21249(16) 0.8268(2) 0.69695(14) 0.0410(7) Uani 1 1 d . . . . .
C25 C 0.14928(17) 0.7784(2) 0.64923(14) 0.0442(7) Uani 1 1 d . . . . .
C26 C 0.0799(2) 0.8415(3) 0.63206(17) 0.0639(9) Uani 1 1 d . . . . .
H26 H 0.074846 0.915638 0.650084 0.077 Uiso 1 1 calc R U . . .
C27 C 0.0193(2) 0.7972(4) 0.5895(2) 0.0783(11) Uani 1 1 d . . . . .
H27 H -0.026374 0.840995 0.578886 0.094 Uiso 1 1 calc R U . . .
C28 C 0.0257(2) 0.6882(4) 0.56239(17) 0.0764(11) Uani 1 1 d . . . . .
H28 H -0.015609 0.658027 0.533446 0.092 Uiso 1 1 calc R U . . .
C29 C 0.0931(2) 0.6231(3) 0.57781(15) 0.0609(9) Uani 1 1 d . . . . .
H29 H 0.097690 0.548770 0.559900 0.073 Uiso 1 1 calc R U . . .
C30 C 0.15342(18) 0.6702(3) 0.62019(13) 0.0435(7) Uani 1 1 d . . . . .
C31 C 0.15542(16) 0.1898(2) 0.83793(13) 0.0403(7) Uani 1 1 d . . . . .
C32 C 0.19687(18) 0.1691(3) 0.90043(15) 0.0578(9) Uani 1 1 d . . . . .
H32 H 0.230511 0.225526 0.920713 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1877(2) 0.0639(4) 0.93229(18) 0.0764(11) Uani 1 1 d . . . . .
H33 H 0.213820 0.049295 0.975047 0.092 Uiso 1 1 calc R U . . .
C34 C 0.1401(3) -0.0183(3) 0.9008(2) 0.0814(12) Uani 1 1 d . . . . .
H34 H 0.135178 -0.090240 0.921697 0.098 Uiso 1 1 calc R U . . .
C35 C 0.0993(2) 0.0026(3) 0.83872(18) 0.0671(10) Uani 1 1 d . . . . .
H35 H 0.067240 -0.055413 0.818238 0.081 Uiso 1 1 calc R U . . .
C36 C 0.10503(17) 0.1095(2) 0.80560(14) 0.0441(7) Uani 1 1 d . . . . .
C37 C 0.05906(17) 0.1341(2) 0.74019(14) 0.0440(7) Uani 1 1 d . . . . .
C38 C -0.01870(19) 0.0961(3) 0.72832(17) 0.0681(10) Uani 1 1 d . . . . .
H38 H -0.042378 0.056907 0.762856 0.082 Uiso 1 1 calc R U . . .
C39 C -0.0612(2) 0.1149(4) 0.66737(19) 0.0866(13) Uani 1 1 d . . . . .
H39 H -0.113200 0.088049 0.660658 0.104 Uiso 1 1 calc R U . . .
C40 C -0.0278(2) 0.1731(4) 0.61569(18) 0.0761(11) Uani 1 1 d . . . . .
H40 H -0.057137 0.185553 0.574074 0.091 Uiso 1 1 calc R U . . .
C41 C 0.04895(18) 0.2131(3) 0.62545(15) 0.0545(8) Uani 1 1 d . . . . .
H41 H 0.072096 0.252936 0.590860 0.065 Uiso 1 1 calc R U . . .
C42 C 0.09060(15) 0.1929(2) 0.68711(14) 0.0373(6) Uani 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
P1 N1 1.561(2) . ?
P1 N3 1.561(2) . ?
P1 N4 1.675(2) . ?
P1 N6 1.703(2) . ?
P2 O3 1.5778(18) . ?
P2 O4 1.5708(19) . ?
P2 N1 1.582(2) . ?
P2 N2 1.573(2) . ?
P3 O5 1.5758(19) . ?
P3 O6 1.5828(18) . ?
P3 N2 1.565(2) . ?
P3 N3 1.582(2) . ?
O1 H1 0.8200 . ?
O1 C9 1.351(4) . ?
O2 H2 0.8200 . ?
O2 C18 1.358(3) . ?
O3 C19 1.400(3) . ?
O4 C30 1.408(3) . ?
O5 C31 1.408(3) . ?
O6 C42 1.404(3) . ?
N4 N5 1.376(3) . ?
N4 C1 1.366(3) . ?
N5 C3 1.320(3) . ?
N6 N7 1.361(3) . ?
N6 C10 1.344(3) . ?
N7 C12 1.330(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.341(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.410(4) . ?
C3 C4 1.464(4) . ?
C4 C5 1.387(4) . ?
C4 C9 1.390(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.353(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(4) . ?
C12 C13 1.459(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.389(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C19 C20 1.370(4) . ?
C19 C24 1.388(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(4) . ?
C24 C25 1.470(4) . ?
C25 C26 1.395(4) . ?
C25 C30 1.373(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(4) . ?
C31 C32 1.381(4) . ?
C31 C36 1.375(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.356(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(4) . ?
C36 C37 1.471(4) . ?
C37 C38 1.385(4) . ?
C37 C42 1.383(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.359(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.367(4) . ?

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
N1 P1 N3 119.74(12) . . ?
N1 P1 N4 106.55(12) . . ?
N1 P1 N6 111.64(12) . . ?
N3 P1 N4 110.77(12) . . ?
N3 P1 N6 106.87(12) . . ?
N4 P1 N6 99.39(11) . . ?
O3 P2 N1 112.21(11) . . ?
O4 P2 O3 103.40(10) . . ?
O4 P2 N1 105.85(11) . . ?
O4 P2 N2 111.88(12) . . ?
N2 P2 O3 105.15(11) . . ?
N2 P2 N1 117.54(12) . . ?
O5 P3 O6 103.41(10) . . ?
O5 P3 N3 112.06(11) . . ?
N2 P3 O5 106.36(11) . . ?
N2 P3 O6 112.19(11) . . ?
N2 P3 N3 117.14(11) . . ?
N3 P3 O6 104.93(10) . . ?
C9 O1 H1 109.5 . . ?
C18 O2 H2 109.5 . . ?
C19 O3 P2 124.42(16) . . ?
C30 O4 P2 119.90(16) . . ?
C31 O5 P3 120.45(16) . . ?
C42 O6 P3 122.86(15) . . ?
P1 N1 P2 120.00(13) . . ?
P3 N2 P2 122.65(14) . . ?
P1 N3 P3 119.70(14) . . ?
N5 N4 P1 119.14(17) . . ?
C1 N4 P1 130.3(2) . . ?
C1 N4 N5 110.5(2) . . ?
C3 N5 N4 105.6(2) . . ?
N7 N6 P1 117.04(17) . . ?
C10 N6 P1 132.2(2) . . ?
C10 N6 N7 110.5(2) . . ?
C12 N7 N6 106.1(2) . . ?
N4 C1 H1A 126.6 . . ?
C2 C1 N4 106.9(3) . . ?
C2 C1 H1A 126.6 . . ?
C1 C2 H2A 126.5 . . ?
C1 C2 C3 106.9(3) . . ?
C3 C2 H2A 126.5 . . ?
N5 C3 C2 110.0(3) . . ?
N5 C3 C4 120.3(3) . . ?
C2 C3 C4 129.6(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 C9 118.2(3) . . ?
C9 C4 C3 121.5(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
O1 C9 C4 123.3(3) . . ?
O1 C9 C8 116.6(3) . . ?
C8 C9 C4 120.1(3) . . ?
N6 C10 H10 126.1 . . ?
N6 C10 C11 107.8(3) . . ?
C11 C10 H10 126.1 . . ?
C10 C11 H11 127.1 . . ?
C10 C11 C12 105.8(2) . . ?
C12 C11 H11 127.1 . . ?
N7 C12 C11 109.8(2) . . ?
N7 C12 C13 119.9(2) . . ?
C11 C12 C13 130.3(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 C18 118.0(3) . . ?
C18 C13 C12 121.9(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
O2 C18 C13 123.7(3) . . ?
O2 C18 C17 115.7(3) . . ?
C17 C18 C13 120.5(3) . . ?
C20 C19 O3 117.8(2) . . ?
C20 C19 C24 122.3(3) . . ?
C24 C19 O3 119.6(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.5(3) . . ?
C24 C23 H23 118.7 . . ?
C19 C24 C23 115.6(3) . . ?
C19 C24 C25 122.1(2) . . ?
C23 C24 C25 122.2(3) . . ?
C26 C25 C24 120.6(3) . . ?
C30 C25 C24 123.2(3) . . ?
C30 C25 C26 116.2(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
C25 C30 O4 119.4(3) . . ?
C29 C30 O4 117.3(3) . . ?
C29 C30 C25 123.3(3) . . ?
C32 C31 O5 117.0(3) . . ?
C36 C31 O5 119.8(2) . . ?
C36 C31 C32 122.9(3) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 116.1(3) . . ?
C31 C36 C37 122.4(2) . . ?
C35 C36 C37 121.5(3) . . ?
C38 C37 C36 120.8(3) . . ?
C42 C37 C36 122.8(3) . . ?
C42 C37 C38 116.4(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.6(3) . . ?
C42 C41 H41 120.7 . . ?
C37 C42 O6 119.3(2) . . ?
C41 C42 O6 117.4(2) . . ?
C41 C42 C37 123.0(3) . . ?

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
P1 N4 N5 C3 -175.58(18) . . . . ?
P1 N4 C1 C2 175.9(2) . . . . ?
P1 N6 N7 C12 176.42(17) . . . . ?
P1 N6 C10 C11 -175.4(2) . . . . ?
P2 O3 C19 C20 -118.5(2) . . . . ?
P2 O3 C19 C24 68.5(3) . . . . ?
P2 O4 C30 C25 74.9(3) . . . . ?
P2 O4 C30 C29 -107.3(2) . . . . ?
P3 O5 C31 C32 112.0(2) . . . . ?
P3 O5 C31 C36 -73.6(3) . . . . ?
P3 O6 C42 C37 -70.8(3) . . . . ?
P3 O6 C42 C41 115.0(2) . . . . ?
O3 P2 O4 C30 -48.2(2) . . . . ?
O3 P2 N1 P1 117.69(15) . . . . ?
O3 P2 N2 P3 -115.94(16) . . . . ?
O3 C19 C20 C21 -173.3(2) . . . . ?
O3 C19 C24 C23 174.5(2) . . . . ?
O3 C19 C24 C25 -2.4(4) . . . . ?
O4 P2 O3 C19 -39.7(2) . . . . ?
O4 P2 N1 P1 -130.21(15) . . . . ?
O4 P2 N2 P3 132.49(15) . . . . ?
O5 P3 O6 C42 41.0(2) . . . . ?
O5 P3 N2 P2 126.31(15) . . . . ?
O5 P3 N3 P1 -138.83(13) . . . . ?
O5 C31 C32 C33 174.1(3) . . . . ?
O5 C31 C36 C35 -175.8(2) . . . . ?
O5 C31 C36 C37 3.8(4) . . . . ?
O6 P3 O5 C31 47.2(2) . . . . ?
O6 P3 N2 P2 -121.31(15) . . . . ?
O6 P3 N3 P1 109.64(15) . . . . ?
N1 P1 N3 P3 21.0(2) . . . . ?
N1 P1 N4 N5 168.43(18) . . . . ?
N1 P1 N4 C1 -8.1(3) . . . . ?
N1 P1 N6 N7 -91.1(2) . . . . ?
N1 P1 N6 C10 83.5(3) . . . . ?
N1 P2 O3 C19 73.9(2) . . . . ?
N1 P2 O4 C30 -166.4(2) . . . . ?
N1 P2 N2 P3 9.7(2) . . . . ?
N2 P2 O3 C19 -157.2(2) . . . . ?
N2 P2 O4 C30 64.4(2) . . . . ?
N2 P2 N1 P1 -4.4(2) . . . . ?
N2 P3 O5 C31 165.50(19) . . . . ?
N2 P3 O6 C42 -73.2(2) . . . . ?
N2 P3 N3 P1 -15.5(2) . . . . ?
N3 P1 N1 P2 -10.7(2) . . . . ?
N3 P1 N4 N5 36.6(2) . . . . ?
N3 P1 N4 C1 -139.9(2) . . . . ?
N3 P1 N6 N7 41.6(2) . . . . ?
N3 P1 N6 C10 -143.8(3) . . . . ?
N3 P3 O5 C31 -65.3(2) . . . . ?
N3 P3 O6 C42 158.60(19) . . . . ?
N3 P3 N2 P2 0.1(2) . . . . ?
N4 P1 N1 P2 -137.24(15) . . . . ?
N4 P1 N3 P3 145.56(14) . . . . ?
N4 P1 N6 N7 156.84(19) . . . . ?
N4 P1 N6 C10 -28.6(3) . . . . ?
N4 N5 C3 C2 -1.7(3) . . . . ?
N4 N5 C3 C4 175.1(2) . . . . ?
N4 C1 C2 C3 -0.2(3) . . . . ?
N5 N4 C1 C2 -0.8(3) . . . . ?
N5 C3 C4 C5 179.5(3) . . . . ?
N5 C3 C4 C9 -4.2(4) . . . . ?
N6 P1 N1 P2 115.24(16) . . . . ?
N6 P1 N3 P3 -107.14(15) . . . . ?
N6 P1 N4 N5 -75.5(2) . . . . ?
N6 P1 N4 C1 108.0(2) . . . . ?
N6 N7 C12 C11 -0.6(3) . . . . ?
N6 N7 C12 C13 176.5(2) . . . . ?
N6 C10 C11 C12 0.2(3) . . . . ?
N7 N6 C10 C11 -0.6(3) . . . . ?
N7 C12 C13 C14 -175.8(3) . . . . ?
N7 C12 C13 C18 2.3(4) . . . . ?
C1 N4 N5 C3 1.6(3) . . . . ?
C1 C2 C3 N5 1.2(3) . . . . ?
C1 C2 C3 C4 -175.2(3) . . . . ?
C2 C3 C4 C5 -4.5(4) . . . . ?
C2 C3 C4 C9 171.8(3) . . . . ?
C3 C4 C5 C6 176.0(3) . . . . ?
C3 C4 C9 O1 3.7(5) . . . . ?
C3 C4 C9 C8 -176.4(3) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C4 C9 O1 -179.9(3) . . . . ?
C5 C4 C9 C8 0.0(4) . . . . ?
C5 C6 C7 C8 1.8(6) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C7 C8 C9 O1 -178.8(3) . . . . ?
C7 C8 C9 C4 1.3(5) . . . . ?
C9 C4 C5 C6 -0.4(4) . . . . ?
C10 N6 N7 C12 0.7(3) . . . . ?
C10 C11 C12 N7 0.2(3) . . . . ?
C10 C11 C12 C13 -176.5(3) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C11 C12 C13 C18 178.7(3) . . . . ?
C12 C13 C14 C15 179.1(3) . . . . ?
C12 C13 C18 O2 2.4(4) . . . . ?
C12 C13 C18 C17 -178.8(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 C18 O2 -179.5(3) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 O2 178.8(3) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C19 C24 C25 C26 137.7(3) . . . . ?
C19 C24 C25 C30 -41.1(4) . . . . ?
C20 C19 C24 C23 1.8(4) . . . . ?
C20 C19 C24 C25 -175.1(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C19 -2.1(4) . . . . ?
C22 C23 C24 C25 174.8(3) . . . . ?
C23 C24 C25 C26 -39.0(4) . . . . ?
C23 C24 C25 C30 142.2(3) . . . . ?
C24 C19 C20 C21 -0.5(4) . . . . ?
C24 C25 C26 C27 -178.0(3) . . . . ?
C24 C25 C30 O4 -5.0(4) . . . . ?
C24 C25 C30 C29 177.3(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C25 C30 O4 176.2(2) . . . . ?
C26 C25 C30 C29 -1.5(4) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 O4 -176.3(3) . . . . ?
C28 C29 C30 C25 1.4(5) . . . . ?
C30 C25 C26 C27 0.8(5) . . . . ?
C31 C32 C33 C34 2.0(5) . . . . ?
C31 C36 C37 C38 -140.3(3) . . . . ?
C31 C36 C37 C42 41.3(4) . . . . ?
C32 C31 C36 C35 -1.8(4) . . . . ?
C32 C31 C36 C37 177.8(3) . . . . ?
C32 C33 C34 C35 -1.9(6) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C31 1.9(5) . . . . ?
C34 C35 C36 C37 -177.7(3) . . . . ?
C35 C36 C37 C38 39.3(4) . . . . ?
C35 C36 C37 C42 -139.1(3) . . . . ?
C36 C31 C32 C33 -0.1(5) . . . . ?
C36 C37 C38 C39 -177.9(3) . . . . ?
C36 C37 C42 O6 4.2(4) . . . . ?
C36 C37 C42 C41 178.0(3) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C38 C37 C42 O6 -174.3(3) . . . . ?
C38 C37 C42 C41 -0.5(4) . . . . ?
C38 C39 C40 C41 -0.1(6) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C40 C41 C42 O6 174.0(3) . . . . ?
C40 C41 C42 C37 0.0(5) . . . . ?
C42 C37 C38 C39 0.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_19gtu109_319_cd_02_2_zn_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2062908'
loop_
_audit_author_name
_audit_author_address
'Ceylan MUTLU BALCI'
;Gebze Technical University
Turkey
;
_audit_update_record             
;
2021-02-13 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_19gtu109_319_cd_02_2_zn_0m_a 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check
RESPONSE: This low value comes from the overall poor diffraction quality
of the crystal.
;
_vrf_PLAT340_19gtu109_319_cd_02_2_zn_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02769 Ang.  
RESPONSE: Crystal reflection was poor. 
Although different crystallization methods and solvents have been tried 
many times to obtain quality crystals, better crystals have not been obtained.
;
# end Validation Reply Form

_audit_creation_date             2021-02-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H22 N5 O5 P3, [+ solvents]'
_chemical_formula_sum            'C33 H22 N5 O5 P3'
_chemical_formula_weight         661.46
_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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.254(3)
_cell_length_b                   42.772(13)
_cell_length_c                   7.7060(19)
_cell_angle_alpha                90
_cell_angle_beta                 121.915(19)
_cell_angle_gamma                90
_cell_volume                     3428.3(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    462
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      18.30
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4503
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1428 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.6043.
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    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1632
_diffrn_reflns_av_unetI/netI     0.2394
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7888
_diffrn_reflns_point_group_measured_fraction_full 0.687
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.904
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.399
_reflns_Friedel_fraction_full    0.394
_reflns_Friedel_fraction_max     0.394
_reflns_number_gt                1616
_reflns_number_total             4170
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.3(2)
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C25 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C18 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C12 \\sim C11: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C20 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C5 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C13 \\sim C12: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C30 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C32(H32), C14(H14), C17(H17), C30(H30), C31(H31), C8(H8), C12(H12),
 C23(H23), C24(H24), C2(H2), C25(H25), C20(H20), C18(H18), C11(H11), C26(H26),
 C19(H19), C1(H1), C13(H13), C5(H5), C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_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
P2 P 0.4060(3) 0.61300(9) 0.3452(5) 0.0641(11) Uani 1 1 d . . . . .
P3 P 0.3771(3) 0.66790(9) 0.4995(5) 0.0659(11) Uani 1 1 d . . . . .
P1 P 0.6183(3) 0.64818(9) 0.6051(6) 0.0707(12) Uani 1 1 d . . . . .
O4 O 0.3180(7) 0.69966(19) 0.3780(12) 0.063(2) Uani 1 1 d . . . . .
O5 O 0.3258(7) 0.6676(2) 0.6517(12) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.3449(7) 0.6074(2) 0.1039(12) 0.066(2) Uani 1 1 d . . . . .
O3 O 0.3899(7) 0.57917(19) 0.4149(11) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.7084(6) 0.6662(2) 0.5444(12) 0.072(3) Uani 1 1 d . . . . .
N4 N 0.7333(10) 0.6355(3) 0.8355(18) 0.077(3) Uani 1 1 d . . . . .
N2 N 0.3178(8) 0.6383(2) 0.3591(17) 0.074(3) Uani 1 1 d . . . . .
C28 C 0.1458(12) 0.7156(3) 0.415(2) 0.061(4) Uani 1 1 d . . . . .
N1 N 0.5579(8) 0.6183(3) 0.4674(15) 0.076(3) Uani 1 1 d . . . . .
C33 C 0.1903(11) 0.7059(3) 0.298(2) 0.056(3) Uani 1 1 d . . . . .
C27 C 0.2299(15) 0.7166(4) 0.630(3) 0.071(4) Uani 1 1 d . . . . .
N3 N 0.5264(8) 0.6733(3) 0.6184(16) 0.078(3) Uani 1 1 d . . . . .
N5 N 0.6948(14) 0.6240(4) 0.961(2) 0.104(5) Uani 1 1 d . . . . .
C10 C 0.3749(14) 0.5807(4) 0.036(2) 0.076(4) Uani 1 1 d . . . . .
C29 C 0.0151(13) 0.7241(3) 0.314(2) 0.086(5) Uani 1 1 d . . . . .
H29 H -0.018500 0.731557 0.389394 0.103 Uiso 1 1 calc R U . . .
C3 C 0.8545(14) 0.6287(4) 0.894(2) 0.081(5) Uani 1 1 d . . . . .
C22 C 0.3211(16) 0.6965(5) 0.751(3) 0.077(5) Uani 1 1 d . . . . .
C9 C 0.8313(11) 0.6535(4) 0.604(3) 0.086(5) Uani 1 1 d . . . . .
C32 C 0.1113(14) 0.7036(3) 0.086(2) 0.082(4) Uani 1 1 d . U . . .
H32 H 0.145423 0.696321 0.010607 0.098 Uiso 1 1 calc R U . . .
C14 C 0.3500(16) 0.5272(4) -0.049(3) 0.104(6) Uani 1 1 d . . . . .
H14 H 0.309139 0.508120 -0.065145 0.124 Uiso 1 1 calc R U . . .
C16 C 0.2344(13) 0.5519(3) 0.122(3) 0.079(4) Uani 1 1 d . . . . .
C17 C 0.1240(16) 0.5334(4) 0.028(3) 0.122(6) Uani 1 1 d . U . . .
H17 H 0.102991 0.522427 -0.089600 0.146 Uiso 1 1 calc R U . . .
C30 C -0.0669(14) 0.7215(3) 0.096(3) 0.094(4) Uani 1 1 d . U . . .
H30 H -0.153614 0.726501 0.033110 0.113 Uiso 1 1 calc R U . . .
C31 C -0.0206(14) 0.7121(3) -0.017(2) 0.094(4) Uani 1 1 d . U . . .
H31 H -0.072878 0.711069 -0.158280 0.113 Uiso 1 1 calc R U . . .
C15 C 0.3207(13) 0.5526(4) 0.0347(19) 0.070(4) Uani 1 1 d . . . . .
C8 C 0.8663(14) 0.6634(3) 0.462(2) 0.097(5) Uani 1 1 d . . . . .
H8 H 0.811792 0.674676 0.344332 0.117 Uiso 1 1 calc R U . . .
C21 C 0.2720(15) 0.5646(4) 0.303(3) 0.081(4) Uani 1 1 d . U . . .
C12 C 0.4887(17) 0.5568(5) -0.102(3) 0.107(5) Uani 1 1 d . U . . .
H12 H 0.544939 0.558012 -0.148761 0.129 Uiso 1 1 calc R U . . .
C23 C 0.4045(14) 0.6965(5) 0.965(3) 0.106(6) Uani 1 1 d . . . . .
H23 H 0.466594 0.681082 1.033389 0.127 Uiso 1 1 calc R U . . .
C4 C 0.9045(13) 0.6376(4) 0.770(3) 0.089(5) Uani 1 1 d . U . . .
C24 C 0.3879(15) 0.7206(5) 1.066(3) 0.098(5) Uani 1 1 d . U . . .
H24 H 0.435369 0.721421 1.208471 0.118 Uiso 1 1 calc R U . . .
C2 C 0.9024(17) 0.6128(4) 1.075(3) 0.125(7) Uani 1 1 d . . . . .
H2 H 0.985591 0.605275 1.159752 0.150 Uiso 1 1 calc R U . . .
C25 C 0.3042(15) 0.7426(4) 0.960(3) 0.096(4) Uani 1 1 d . U . . .
H25 H 0.300793 0.759924 1.029679 0.115 Uiso 1 1 calc R U . . .
C20 C 0.1988(13) 0.5622(3) 0.395(2) 0.091(4) Uani 1 1 d . U . . .
H20 H 0.223537 0.571661 0.519107 0.109 Uiso 1 1 calc R U . . .
C18 C 0.0468(19) 0.5309(4) 0.103(4) 0.127(6) Uani 1 1 d . U . . .
H18 H -0.030594 0.520055 0.029881 0.152 Uiso 1 1 calc R U . . .
C11 C 0.4631(16) 0.5851(4) -0.029(2) 0.112(5) Uani 1 1 d . U . . .
H11 H 0.500299 0.604242 -0.024464 0.134 Uiso 1 1 calc R U . . .
C26 C 0.2183(13) 0.7416(4) 0.744(2) 0.092(4) Uani 1 1 d . U . . .
H26 H 0.155494 0.756922 0.677896 0.111 Uiso 1 1 calc R U . . .
C19 C 0.0820(16) 0.5439(4) 0.280(3) 0.107(6) Uani 1 1 d . . . . .
H19 H 0.030078 0.541275 0.333740 0.128 Uiso 1 1 calc R U . . .
C1 C 0.801(3) 0.6104(5) 1.103(3) 0.143(8) Uani 1 1 d . . . . .
H1 H 0.806731 0.599907 1.213464 0.172 Uiso 1 1 calc R U . . .
C13 C 0.4385(18) 0.5298(5) -0.109(3) 0.113(5) Uani 1 1 d . U . . .
H13 H 0.461809 0.512275 -0.152803 0.135 Uiso 1 1 calc R U . . .
C5 C 1.0236(12) 0.6275(4) 0.819(3) 0.105(5) Uani 1 1 d . U . . .
H5 H 1.074754 0.614869 0.931682 0.126 Uiso 1 1 calc R U . . .
C7 C 0.9945(17) 0.6540(4) 0.520(3) 0.102(6) Uani 1 1 d . . . . .
H7 H 1.027780 0.659702 0.440874 0.122 Uiso 1 1 calc R U . . .
C6 C 1.0635(17) 0.6373(4) 0.687(3) 0.109(6) Uani 1 1 d . . . . .
H6 H 1.145569 0.631569 0.720481 0.131 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
P2 O2 1.614(9) . ?
P2 O3 1.592(8) . ?
P2 N2 1.572(10) . ?
P2 N1 1.597(8) . ?
P3 O4 1.591(8) . ?
P3 O5 1.597(8) . ?
P3 N2 1.572(10) . ?
P3 N3 1.571(9) . ?
P1 O1 1.605(8) . ?
P1 N4 1.669(11) . ?
P1 N1 1.574(10) . ?
P1 N3 1.597(11) . ?
O4 C33 1.371(13) . ?
O5 C22 1.469(16) . ?
O2 C10 1.381(15) . ?
O3 C21 1.379(16) . ?
O1 C9 1.428(14) . ?
N4 N5 1.376(14) . ?
N4 C3 1.336(15) . ?
C28 C33 1.343(14) . ?
C28 C27 1.414(18) . ?
C28 C29 1.410(16) . ?
C33 C32 1.392(17) . ?
C27 C22 1.326(18) . ?
C27 C26 1.442(17) . ?
N5 C1 1.31(2) . ?
C10 C15 1.371(17) . ?
C10 C11 1.426(19) . ?
C29 H29 0.9300 . ?
C29 C30 1.432(19) . ?
C3 C4 1.43(2) . ?
C3 C2 1.37(2) . ?
C22 C23 1.408(19) . ?
C9 C8 1.431(19) . ?
C9 C4 1.303(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.422(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.406(19) . ?
C14 C13 1.39(2) . ?
C16 C17 1.394(19) . ?
C16 C15 1.523(18) . ?
C16 C21 1.332(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.34(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.326(17) . ?
C31 H31 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.44(2) . ?
C21 C20 1.411(17) . ?
C12 H12 0.9300 . ?
C12 C11 1.44(2) . ?
C12 C13 1.30(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.37(2) . ?
C4 C5 1.371(17) . ?
C24 H24 0.9300 . ?
C24 C25 1.31(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.38(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.422(17) . ?
C20 H20 0.9300 . ?
C20 C19 1.45(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.32(2) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C19 H19 0.9300 . ?
C1 H1 0.9300 . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.40(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.31(2) . ?
C6 H6 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
O3 P2 O2 100.9(5) . . ?
O3 P2 N1 104.1(5) . . ?
N2 P2 O2 105.3(5) . . ?
N2 P2 O3 112.9(5) . . ?
N2 P2 N1 119.5(6) . . ?
N1 P2 O2 112.7(5) . . ?
O4 P3 O5 101.8(5) . . ?
N2 P3 O4 112.4(5) . . ?
N2 P3 O5 106.3(6) . . ?
N3 P3 O4 104.3(5) . . ?
N3 P3 O5 111.2(5) . . ?
N3 P3 N2 119.4(6) . . ?
O1 P1 N4 98.1(5) . . ?
N1 P1 O1 110.1(5) . . ?
N1 P1 N4 106.6(6) . . ?
N1 P1 N3 119.6(5) . . ?
N3 P1 O1 108.3(5) . . ?
N3 P1 N4 112.1(6) . . ?
C33 O4 P3 119.1(7) . . ?
C22 O5 P3 121.1(8) . . ?
C10 O2 P2 120.2(8) . . ?
C21 O3 P2 118.4(8) . . ?
C9 O1 P1 119.7(9) . . ?
N5 N4 P1 117.0(10) . . ?
C3 N4 P1 126.4(12) . . ?
C3 N4 N5 114.7(12) . . ?
P2 N2 P3 121.1(6) . . ?
C33 C28 C27 119.5(11) . . ?
C33 C28 C29 117.1(13) . . ?
C29 C28 C27 123.5(13) . . ?
P1 N1 P2 119.9(6) . . ?
O4 C33 C32 115.8(12) . . ?
C28 C33 O4 121.9(11) . . ?
C28 C33 C32 122.1(13) . . ?
C28 C27 C26 119.5(15) . . ?
C22 C27 C28 128.9(14) . . ?
C22 C27 C26 111.6(17) . . ?
P3 N3 P1 120.5(7) . . ?
C1 N5 N4 100.8(14) . . ?
O2 C10 C11 115.3(15) . . ?
C15 C10 O2 120.3(14) . . ?
C15 C10 C11 124.4(16) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(13) . . ?
C30 C29 H29 119.5 . . ?
N4 C3 C4 120.6(15) . . ?
N4 C3 C2 104.7(15) . . ?
C2 C3 C4 134.7(17) . . ?
C27 C22 O5 115.3(14) . . ?
C27 C22 C23 130.3(18) . . ?
C23 C22 O5 113.9(18) . . ?
O1 C9 C8 109.5(14) . . ?
C4 C9 O1 125.1(15) . . ?
C4 C9 C8 125.2(14) . . ?
C33 C32 H32 119.5 . . ?
C33 C32 C31 121.0(14) . . ?
C31 C32 H32 119.5 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.5(16) . . ?
C17 C16 C15 119.6(17) . . ?
C21 C16 C17 118.4(18) . . ?
C21 C16 C15 121.1(14) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122(2) . . ?
C18 C17 H17 118.8 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(14) . . ?
C31 C30 H30 119.6 . . ?
C32 C31 H31 121.0 . . ?
C30 C31 C32 117.9(15) . . ?
C30 C31 H31 121.0 . . ?
C10 C15 C14 116.3(15) . . ?
C10 C15 C16 117.4(15) . . ?
C14 C15 C16 126.3(16) . . ?
C9 C8 H8 123.3 . . ?
C9 C8 C7 113.4(14) . . ?
C7 C8 H8 123.3 . . ?
O3 C21 C20 116.8(15) . . ?
C16 C21 O3 120.6(14) . . ?
C16 C21 C20 122.5(16) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C13 C12 C11 124.3(18) . . ?
C22 C23 H23 122.2 . . ?
C24 C23 C22 115.5(17) . . ?
C24 C23 H23 122.2 . . ?
C9 C4 C3 118.6(14) . . ?
C9 C4 C5 120.9(19) . . ?
C5 C4 C3 120.3(18) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(18) . . ?
C25 C24 H24 120.5 . . ?
C3 C2 H2 127.5 . . ?
C3 C2 C1 105.0(16) . . ?
C1 C2 H2 127.5 . . ?
C24 C25 H25 117.9 . . ?
C24 C25 C26 124.2(19) . . ?
C26 C25 H25 117.9 . . ?
C21 C20 H20 122.7 . . ?
C21 C20 C19 114.7(16) . . ?
C19 C20 H20 122.7 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119(2) . . ?
C19 C18 H18 120.4 . . ?
C10 C11 C12 113.3(16) . . ?
C10 C11 H11 123.4 . . ?
C12 C11 H11 123.4 . . ?
C27 C26 H26 120.5 . . ?
C25 C26 C27 119.0(17) . . ?
C25 C26 H26 120.5 . . ?
C20 C19 H19 118.8 . . ?
C18 C19 C20 122.4(19) . . ?
C18 C19 H19 118.8 . . ?
N5 C1 C2 114.6(18) . . ?
N5 C1 H1 122.7 . . ?
C2 C1 H1 122.7 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120(2) . . ?
C12 C13 H13 120.0 . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.8(18) . . ?
C6 C5 H5 122.1 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 119.1(17) . . ?
C6 C7 H7 120.5 . . ?
C5 C6 H6 117.3 . . ?
C7 C6 C5 125.5(18) . . ?
C7 C6 H6 117.3 . . ?

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
P2 O2 C10 C15 75.6(14) . . . . ?
P2 O2 C10 C11 -104.6(12) . . . . ?
P2 O3 C21 C16 75.6(15) . . . . ?
P2 O3 C21 C20 -108.2(11) . . . . ?
P3 O4 C33 C28 77.0(14) . . . . ?
P3 O4 C33 C32 -107.4(11) . . . . ?
P3 O5 C22 C27 72.6(12) . . . . ?
P3 O5 C22 C23 -114.7(11) . . . . ?
P1 O1 C9 C8 152.7(10) . . . . ?
P1 O1 C9 C4 -32.4(18) . . . . ?
P1 N4 N5 C1 166.9(12) . . . . ?
P1 N4 C3 C4 12(2) . . . . ?
P1 N4 C3 C2 -166.5(11) . . . . ?
O4 P3 O5 C22 -39.5(11) . . . . ?
O4 P3 N2 P2 126.0(7) . . . . ?
O4 P3 N3 P1 -129.2(7) . . . . ?
O4 C33 C32 C31 -174.4(11) . . . . ?
O5 P3 O4 C33 -48.6(10) . . . . ?
O5 P3 N2 P2 -123.4(8) . . . . ?
O5 P3 N3 P1 121.8(8) . . . . ?
O5 C22 C23 C24 -169.8(11) . . . . ?
O2 P2 O3 C21 -48.4(11) . . . . ?
O2 P2 N2 P3 -130.8(8) . . . . ?
O2 P2 N1 P1 126.1(7) . . . . ?
O2 C10 C15 C14 175.9(11) . . . . ?
O2 C10 C15 C16 -3.7(19) . . . . ?
O2 C10 C11 C12 -178.5(13) . . . . ?
O3 P2 O2 C10 -43.7(10) . . . . ?
O3 P2 N2 P3 119.9(8) . . . . ?
O3 P2 N1 P1 -125.4(7) . . . . ?
O3 C21 C20 C19 -173.9(11) . . . . ?
O1 P1 N4 N5 167.0(10) . . . . ?
O1 P1 N4 C3 -29.6(13) . . . . ?
O1 P1 N1 P2 -127.2(7) . . . . ?
O1 P1 N3 P3 128.5(7) . . . . ?
O1 C9 C8 C7 174.7(12) . . . . ?
O1 C9 C4 C3 8(2) . . . . ?
O1 C9 C4 C5 -177.2(13) . . . . ?
N4 P1 O1 C9 36.8(10) . . . . ?
N4 P1 N1 P2 127.4(8) . . . . ?
N4 P1 N3 P3 -124.4(8) . . . . ?
N4 N5 C1 C2 0(2) . . . . ?
N4 C3 C4 C9 3(2) . . . . ?
N4 C3 C4 C5 -172.6(13) . . . . ?
N4 C3 C2 C1 2.7(19) . . . . ?
N2 P2 O2 C10 -161.3(10) . . . . ?
N2 P2 O3 C21 63.5(11) . . . . ?
N2 P2 N1 P1 1.7(11) . . . . ?
N2 P3 O4 C33 64.9(10) . . . . ?
N2 P3 O5 C22 -157.4(11) . . . . ?
N2 P3 N3 P1 -2.6(11) . . . . ?
C28 C33 C32 C31 1(2) . . . . ?
C28 C27 C22 O5 -7.3(19) . . . . ?
C28 C27 C22 C23 -178.6(13) . . . . ?
C28 C27 C26 C25 -179.3(12) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
N1 P2 O2 C10 66.8(11) . . . . ?
N1 P2 O3 C21 -165.4(10) . . . . ?
N1 P2 N2 P3 -3.0(11) . . . . ?
N1 P1 O1 C9 -74.2(10) . . . . ?
N1 P1 N4 N5 -79.2(12) . . . . ?
N1 P1 N4 C3 84.2(12) . . . . ?
N1 P1 N3 P3 1.5(11) . . . . ?
C33 C28 C27 C22 -39(2) . . . . ?
C33 C28 C27 C26 143.1(12) . . . . ?
C33 C28 C29 C30 2(2) . . . . ?
C33 C32 C31 C30 -2(2) . . . . ?
C27 C28 C33 O4 -6.5(19) . . . . ?
C27 C28 C33 C32 178.2(12) . . . . ?
C27 C28 C29 C30 -177.6(14) . . . . ?
C27 C22 C23 C24 2(2) . . . . ?
N3 P3 O4 C33 -164.3(9) . . . . ?
N3 P3 O5 C22 71.0(12) . . . . ?
N3 P3 N2 P2 3.4(11) . . . . ?
N3 P1 O1 C9 153.4(9) . . . . ?
N3 P1 N4 N5 53.4(12) . . . . ?
N3 P1 N4 C3 -143.2(12) . . . . ?
N3 P1 N1 P2 -1.0(10) . . . . ?
N5 N4 C3 C4 176.1(13) . . . . ?
N5 N4 C3 C2 -2.7(17) . . . . ?
C29 C28 C33 O4 174.1(11) . . . . ?
C29 C28 C33 C32 -1(2) . . . . ?
C29 C28 C27 C22 140.2(14) . . . . ?
C29 C28 C27 C26 -37.5(18) . . . . ?
C29 C30 C31 C32 2(2) . . . . ?
C3 N4 N5 C1 1.5(19) . . . . ?
C3 C4 C5 C6 179.6(14) . . . . ?
C3 C2 C1 N5 -2(2) . . . . ?
C22 C27 C26 C25 2.6(16) . . . . ?
C22 C23 C24 C25 -4(2) . . . . ?
C9 C8 C7 C6 2(2) . . . . ?
C9 C4 C5 C6 5(2) . . . . ?
C16 C17 C18 C19 -6(3) . . . . ?
C16 C21 C20 C19 2(2) . . . . ?
C17 C16 C15 C10 142.0(13) . . . . ?
C17 C16 C15 C14 -38(2) . . . . ?
C17 C16 C21 O3 170.5(12) . . . . ?
C17 C16 C21 C20 -5(2) . . . . ?
C17 C18 C19 C20 3(3) . . . . ?
C15 C10 C11 C12 1(2) . . . . ?
C15 C14 C13 C12 -5(3) . . . . ?
C15 C16 C17 C18 177.4(16) . . . . ?
C15 C16 C21 O3 1(2) . . . . ?
C15 C16 C21 C20 -175.0(13) . . . . ?
C8 C9 C4 C3 -178.3(14) . . . . ?
C8 C9 C4 C5 -3(2) . . . . ?
C8 C7 C6 C5 0(3) . . . . ?
C21 C16 C17 C18 8(2) . . . . ?
C21 C16 C15 C10 -48.6(19) . . . . ?
C21 C16 C15 C14 131.9(15) . . . . ?
C21 C20 C19 C18 -1(2) . . . . ?
C23 C24 C25 C26 7(2) . . . . ?
C4 C3 C2 C1 -175.9(18) . . . . ?
C4 C9 C8 C7 0(2) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
C24 C25 C26 C27 -6(2) . . . . ?
C2 C3 C4 C9 -178.9(17) . . . . ?
C2 C3 C4 C5 6(3) . . . . ?
C11 C10 C15 C14 -4(2) . . . . ?
C11 C10 C15 C16 176.5(13) . . . . ?
C11 C12 C13 C14 3(3) . . . . ?
C26 C27 C22 O5 170.5(9) . . . . ?
C26 C27 C22 C23 -1(2) . . . . ?
C13 C14 C15 C10 6(2) . . . . ?
C13 C14 C15 C16 -174.5(14) . . . . ?
C13 C12 C11 C10 -1(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 96 electrons were 
found in a volume of 614Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per Formula Unit 
which account for 104 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.275 0.000 -0.270 267.0 46.2 '2 CH3CH2OH'
2 -0.225 0.500 -0.543 267.0 46.2 '2 CH3CH2OH'
3 0.160 0.227 0.639 11.0 0.0 '1 ?'
4 0.160 0.773 0.139 11.0 0.0 '1 ?'
5 0.172 0.197 0.017 8.8 1.2 '1 ?'
6 0.172 0.803 0.517 8.8 1.2 '1 ?'
7 0.660 0.273 0.139 11.0 0.0 '1 ?'
8 0.660 0.727 0.639 11.0 0.0 '1 ?'
9 0.672 0.303 0.517 8.8 1.2 '1 ?'
10 0.672 0.697 0.017 8.8 1.2 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
