# 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 2020

####################################################################### 
# 
# 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_18gtu350_es_525_z_6a_0ma_pl_tw
_database_code_depnum_ccdc_archive 'CCDC 2009792'
loop_
_audit_author_name
_audit_author_address
'DERYA DAVARCI'
;Gebze Technical University
Turkey
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-06-10
_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         'C26 H36 N7 O6 P3'
_chemical_formula_sum            'C26 H36 N7 O6 P3'
_chemical_formula_weight         635.53
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.694(2)
_cell_length_b                   22.071(4)
_cell_length_c                   11.771(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.765(14)
_cell_angle_gamma                90
_cell_volume                     3034.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.72
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1941
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5324
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         1.973
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2139
_reflns_number_total             5324
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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    ?
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2374
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      1.003
_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)+(0.1382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2930
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.624(7)
 0.376(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21A,H21B,H5} of C21, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H16A,H16B,H16C} of C16, {H8A,H8B,H8C} of C8
3.a Riding coordinates:
 N6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C17(H17A,H17B), C26(H26A,H26B), C23(H23A,H23B), C25(H25A,
 H25B), C22(H22A,H22B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C14(H14), C13(H13), C5(H5A), C10(H10), C6(H6A), C11(H11)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.53644(16) 0.47202(9) 0.24699(17) 0.0449(6) Uani 1 1 d . . . . .
P2 P 0.64153(19) 0.56000(9) 0.38159(16) 0.0488(6) Uani 1 1 d . . . . .
P3 P 0.6627(2) 0.56082(10) 0.14550(17) 0.0556(7) Uani 1 1 d . . . . .
O2 O 0.5419(4) 0.4002(2) 0.2480(4) 0.0512(13) Uani 1 1 d . . . . .
O1 O 0.4007(4) 0.4716(2) 0.2294(4) 0.0542(14) Uani 1 1 d . . . . .
N1 N 0.5749(5) 0.4963(3) 0.3682(4) 0.0449(16) Uani 1 1 d . . . . .
O3 O 0.0678(5) 0.6870(3) 0.3151(6) 0.0801(18) Uani 1 1 d . . . . .
N2 N 0.6644(5) 0.5928(3) 0.2661(5) 0.0490(16) Uani 1 1 d . . . . .
N3 N 0.5939(6) 0.4975(3) 0.1412(5) 0.0542(17) Uani 1 1 d . . . . .
O5 O 0.9929(6) 0.2514(3) 0.1982(7) 0.096(2) Uani 1 1 d . . . . .
O4 O 0.0853(6) 0.7004(3) 0.1289(6) 0.096(2) Uani 1 1 d . . . . .
N7 N 0.7907(6) 0.5468(3) 0.0975(6) 0.0602(19) Uani 1 1 d . . . . .
C1 C 0.3347(6) 0.5250(3) 0.2291(7) 0.0463(19) Uani 1 1 d . . . . .
C3 C 0.2219(6) 0.5946(3) 0.3255(6) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.192749 0.608998 0.392497 0.058 Uiso 1 1 calc R . . . .
C4 C 0.1919(6) 0.6220(3) 0.2237(7) 0.0448(19) Uani 1 1 d . . . . .
N4 N 0.7624(6) 0.5479(3) 0.4579(5) 0.0579(19) Uani 1 1 d . . . . .
N5 N 0.5639(7) 0.6021(3) 0.4634(6) 0.065(2) Uani 1 1 d . . . . .
C2 C 0.2954(7) 0.5457(3) 0.3283(7) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.317421 0.527256 0.396926 0.060 Uiso 1 1 calc R . . . .
C7 C 0.1105(8) 0.6744(4) 0.2151(8) 0.061(2) Uani 1 1 d . . . . .
C9 C 0.6479(7) 0.3709(3) 0.2592(8) 0.053(2) Uani 1 1 d . . . . .
C14 C 0.6957(7) 0.3490(3) 0.1632(7) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.660269 0.356161 0.092087 0.067 Uiso 1 1 calc R . . . .
C13 C 0.7959(7) 0.3164(3) 0.1723(7) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.829579 0.302294 0.107329 0.071 Uiso 1 1 calc R . . . .
C12 C 0.8461(7) 0.3049(3) 0.2783(8) 0.061(2) Uani 1 1 d . . . . .
O6 O 0.9989(7) 0.2559(4) 0.3837(7) 0.133(3) Uani 1 1 d . . . . .
C5 C 0.2333(7) 0.6010(4) 0.1242(7) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.211612 0.619700 0.055683 0.070 Uiso 1 1 calc R . . . .
N6 N 0.6095(8) 0.6067(4) 0.0499(6) 0.093(3) Uani 1 1 d . . . . .
H6 H 0.553727 0.626499 0.077175 0.111 Uiso 1 1 d R . . . .
C10 C 0.6976(9) 0.3588(4) 0.3658(8) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.665069 0.373834 0.430617 0.084 Uiso 1 1 calc R . . . .
C6 C 0.3071(7) 0.5520(4) 0.1251(7) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.337022 0.537638 0.058381 0.070 Uiso 1 1 calc R . . . .
C11 C 0.7953(9) 0.3244(4) 0.3753(8) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.827204 0.314281 0.446698 0.085 Uiso 1 1 calc R . . . .
C15 C 0.9556(9) 0.2696(5) 0.2932(12) 0.080(3) Uani 1 1 d . . . . .
C24 C 0.9594(7) 0.5055(5) 0.2227(8) 0.077(3) Uani 1 1 d . . . . .
H24A H 0.988947 0.466912 0.250324 0.093 Uiso 1 1 calc R . . . .
H24B H 1.020239 0.526025 0.184656 0.093 Uiso 1 1 calc R . . . .
C17 C 0.8159(9) 0.5986(5) 0.5230(8) 0.081(3) Uani 1 1 d . . . . .
H17A H 0.851151 0.626191 0.470864 0.097 Uiso 1 1 calc R . . . .
H17B H 0.875536 0.582936 0.574987 0.097 Uiso 1 1 calc R . . . .
C26 C 0.8441(7) 0.5096(4) 0.4034(7) 0.070(3) Uani 1 1 d . . . . .
H26A H 0.802478 0.478888 0.359380 0.084 Uiso 1 1 calc R . . . .
H26B H 0.890740 0.489029 0.461867 0.084 Uiso 1 1 calc R . . . .
C23 C 0.8573(7) 0.4943(4) 0.1361(8) 0.074(3) Uani 1 1 d . . . . .
H23A H 0.886708 0.474704 0.069714 0.088 Uiso 1 1 calc R . . . .
H23B H 0.805576 0.465882 0.169979 0.088 Uiso 1 1 calc R . . . .
C25 C 0.9244(7) 0.5439(5) 0.3237(8) 0.076(3) Uani 1 1 d . . . . .
H25A H 0.885883 0.580185 0.295313 0.092 Uiso 1 1 calc R . . . .
H25B H 0.992813 0.556469 0.367464 0.092 Uiso 1 1 calc R . . . .
C22 C 0.8594(10) 0.5917(5) 0.0392(9) 0.096(3) Uani 1 1 d . . . . .
H22A H 0.913647 0.570856 -0.006865 0.115 Uiso 1 1 calc R . . . .
H22B H 0.902420 0.615766 0.095292 0.115 Uiso 1 1 calc R . . . .
C8 C -0.0200(9) 0.7346(5) 0.3145(10) 0.103(4) Uani 1 1 d . . . . .
H8A H -0.076593 0.726923 0.254450 0.155 Uiso 1 1 calc GR . . . .
H8B H 0.015063 0.773275 0.302562 0.155 Uiso 1 1 calc GR . . . .
H8C H -0.055849 0.734777 0.386198 0.155 Uiso 1 1 calc GR . . . .
C18 C 0.7290(11) 0.6331(5) 0.5899(8) 0.098(4) Uani 1 1 d . . . . .
H18A H 0.702931 0.607135 0.649979 0.118 Uiso 1 1 calc R . . . .
H18B H 0.766237 0.667981 0.625536 0.118 Uiso 1 1 calc R . . . .
C19 C 0.6259(10) 0.6545(4) 0.5175(9) 0.089(3) Uani 1 1 d . . . . .
H19A H 0.574468 0.676645 0.564593 0.106 Uiso 1 1 calc R . . . .
H19B H 0.650884 0.681662 0.458928 0.106 Uiso 1 1 calc R . . . .
C20 C 0.6790(14) 0.6447(6) -0.0130(14) 0.136(5) Uani 1 1 d . . . . .
H20A H 0.639259 0.650539 -0.086468 0.163 Uiso 1 1 calc R . . . .
H20B H 0.679860 0.683839 0.024648 0.163 Uiso 1 1 calc R . . . .
C16 C 1.0920(9) 0.2122(5) 0.2051(11) 0.128(5) Uani 1 1 d . . . . .
H16A H 1.112448 0.201333 0.129765 0.192 Uiso 1 1 calc GR . . . .
H16B H 1.074488 0.176278 0.246736 0.192 Uiso 1 1 calc GR . . . .
H16C H 1.154783 0.233060 0.243300 0.192 Uiso 1 1 calc GR . . . .
C21 C 0.7877(17) 0.6319(8) -0.0338(15) 0.180(8) Uani 1 1 d . . . . .
H21A H 0.827731 0.670314 -0.036784 0.216 Uiso 1 1 calc R . . . .
H21B H 0.787068 0.615002 -0.109941 0.216 Uiso 1 1 calc R . . . .
H5 H 0.510(14) 0.579(7) 0.511(13) 0.216 Uiso 1 1 d R . . . .


_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 O2 1.587(5) . ?
P1 O1 1.591(5) . ?
P1 N1 1.570(6) . ?
P1 N3 1.549(6) . ?
P2 N1 1.611(6) . ?
P2 N2 1.574(6) . ?
P2 N4 1.659(7) . ?
P2 N5 1.643(7) . ?
P3 N2 1.584(6) . ?
P3 N3 1.612(7) . ?
P3 N7 1.654(7) . ?
P3 N6 1.616(7) . ?
O2 C9 1.398(9) . ?
O1 C1 1.408(8) . ?
O3 C7 1.330(10) . ?
O3 C8 1.470(10) . ?
O5 C15 1.284(12) . ?
O5 C16 1.444(11) . ?
O4 C7 1.190(9) . ?
N7 C23 1.457(10) . ?
N7 C22 1.466(11) . ?
C1 C2 1.354(10) . ?
C1 C6 1.386(10) . ?
C3 C4 1.373(10) . ?
C3 C2 1.379(10) . ?
C4 C7 1.497(11) . ?
C4 C5 1.371(10) . ?
N4 C17 1.479(10) . ?
N4 C26 1.448(10) . ?
N5 C19 1.491(11) . ?
C9 C14 1.373(10) . ?
C9 C10 1.384(11) . ?
C14 C13 1.375(11) . ?
C13 C12 1.377(11) . ?
C12 C11 1.381(11) . ?
C12 C15 1.502(13) . ?
O6 C15 1.196(11) . ?
C5 C6 1.384(11) . ?
N6 C20 1.405(14) . ?
C10 C11 1.371(12) . ?
C24 C23 1.553(11) . ?
C24 C25 1.532(12) . ?
C17 C18 1.520(14) . ?
C26 C25 1.556(11) . ?
C22 C21 1.470(17) . ?
C18 C19 1.518(15) . ?
C20 C21 1.336(18) . ?

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
O2 P1 O1 92.0(3) . . ?
N1 P1 O2 109.0(3) . . ?
N1 P1 O1 111.1(3) . . ?
N3 P1 O2 110.5(3) . . ?
N3 P1 O1 111.5(3) . . ?
N3 P1 N1 119.3(3) . . ?
N1 P2 N4 107.9(3) . . ?
N1 P2 N5 105.8(3) . . ?
N2 P2 N1 114.7(3) . . ?
N2 P2 N4 111.5(3) . . ?
N2 P2 N5 111.6(3) . . ?
N5 P2 N4 104.7(4) . . ?
N2 P3 N3 113.5(3) . . ?
N2 P3 N7 114.7(3) . . ?
N2 P3 N6 109.4(4) . . ?
N3 P3 N7 106.6(3) . . ?
N3 P3 N6 110.2(4) . . ?
N6 P3 N7 101.8(4) . . ?
C9 O2 P1 119.8(4) . . ?
C1 O1 P1 122.6(4) . . ?
P1 N1 P2 120.2(3) . . ?
C7 O3 C8 115.9(7) . . ?
P2 N2 P3 125.0(4) . . ?
P1 N3 P3 121.7(4) . . ?
C15 O5 C16 116.4(9) . . ?
C23 N7 P3 121.4(5) . . ?
C23 N7 C22 112.8(7) . . ?
C22 N7 P3 123.9(6) . . ?
C2 C1 O1 119.3(7) . . ?
C2 C1 C6 122.9(7) . . ?
C6 C1 O1 117.7(7) . . ?
C4 C3 C2 119.9(7) . . ?
C3 C4 C7 122.3(8) . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 C7 117.0(7) . . ?
C17 N4 P2 119.1(6) . . ?
C26 N4 P2 114.7(5) . . ?
C26 N4 C17 113.6(7) . . ?
C19 N5 P2 114.7(6) . . ?
C1 C2 C3 118.7(7) . . ?
O3 C7 C4 111.4(7) . . ?
O4 C7 O3 124.5(9) . . ?
O4 C7 C4 124.1(9) . . ?
C14 C9 O2 118.6(8) . . ?
C14 C9 C10 120.5(8) . . ?
C10 C9 O2 120.5(8) . . ?
C9 C14 C13 120.0(8) . . ?
C14 C13 C12 119.4(8) . . ?
C13 C12 C11 120.7(8) . . ?
C13 C12 C15 121.6(9) . . ?
C11 C12 C15 117.6(9) . . ?
C4 C5 C6 120.3(7) . . ?
C20 N6 P3 121.9(8) . . ?
C11 C10 C9 119.5(8) . . ?
C5 C6 C1 117.4(7) . . ?
C10 C11 C12 119.7(8) . . ?
O5 C15 C12 112.6(10) . . ?
O6 C15 O5 123.3(10) . . ?
O6 C15 C12 123.8(11) . . ?
C25 C24 C23 111.9(7) . . ?
N4 C17 C18 111.8(8) . . ?
N4 C26 C25 114.4(7) . . ?
N7 C23 C24 117.4(8) . . ?
C24 C25 C26 113.0(8) . . ?
N7 C22 C21 111.9(10) . . ?
C19 C18 C17 113.4(8) . . ?
N5 C19 C18 110.8(8) . . ?
C21 C20 N6 123.3(12) . . ?
C20 C21 C22 122.8(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.624(7)
2 0.376(7)

####################################################################### 
# 
# 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_19gtu044_es_z_525_09_0m
_database_code_depnum_ccdc_archive 'CCDC 2009794'
loop_
_audit_author_name
_audit_author_address
'DERYA DAVARCI'
;Gebze Technical University
Turkey
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-05-15
_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         'C32 H48 N7 O6 P3'
_chemical_formula_sum            'C32 H48 N7 O6 P3'
_chemical_formula_weight         719.68
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2161(19)
_cell_length_b                   11.9881(18)
_cell_length_c                   14.084(3)
_cell_angle_alpha                103.269(13)
_cell_angle_beta                 100.987(13)
_cell_angle_gamma                92.746(13)
_cell_volume                     1801.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1202
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.49
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_av_unetI/netI     0.1908
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16034
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.519
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2976
_reflns_number_total             6319
_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         0.535
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0086(18)
_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   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.033
_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)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2448
_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. Restrained distances
 C11-C10
 1.6 with sigma of 0.02
 C10-C9
 1.6 with sigma of 0.02
 C21-C22
 1.6 with sigma of 0.02
 C19-C20
 1.6 with sigma of 0.02
 C20-C19
 1.65 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C26(H26A,H26B), C24(H24A,H24B), C29(H29A,H29B), C27(H27A,
 H27B), C25(H25A,H25B), C30(H30A,H30B), C28(H28A,H28B), C32(H32A,H32B),
 C31(H31A,H31B), C21(H21A,H21B), C9(H9A,H9B), C8(H8A,H8B), C19(H19A,H19B),
 C20(H20A,H20B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C13(H13), C2(H2), C5(H5), C6(H6), C14(H14), C3(H3)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.53341(13) 0.76292(13) 0.55082(12) 0.0395(5) Uani 1 1 d . . . . .
P3 P 0.61836(13) 0.85275(13) 0.40933(12) 0.0406(5) Uani 1 1 d . . . . .
P2 P 0.63383(13) 0.61987(13) 0.41022(13) 0.0432(5) Uani 1 1 d . . . . .
O1 O 0.5623(3) 0.7962(3) 0.6688(3) 0.0462(11) Uani 1 1 d . . . . .
O2 O 0.3887(3) 0.7475(3) 0.5437(3) 0.0457(11) Uani 1 1 d . . . . .
N3 N 0.5704(4) 0.8701(4) 0.5118(3) 0.0401(12) Uani 1 1 d . . . . .
N7 N 0.5274(5) 0.9145(4) 0.3363(4) 0.0471(14) Uani 1 1 d . . . . .
N2 N 0.6298(4) 0.7232(4) 0.3567(4) 0.0410(13) Uani 1 1 d . . . . .
N1 N 0.5842(4) 0.6445(4) 0.5119(4) 0.0426(13) Uani 1 1 d . . . . .
O5 O -0.0243(5) 0.7026(5) 0.1641(4) 0.0883(17) Uani 1 1 d . . . . .
N4 N 0.5530(5) 0.5042(4) 0.3337(4) 0.0519(15) Uani 1 1 d . . . . .
N6 N 0.7512(4) 0.9333(4) 0.4342(4) 0.0450(13) Uani 1 1 d . . . . .
N5 N 0.7724(4) 0.5755(4) 0.4355(4) 0.0472(14) Uani 1 1 d . . . . .
O3 O 1.0868(5) 0.7948(5) 0.9202(4) 0.0877(17) Uani 1 1 d . . . . .
C12 C 0.3095(5) 0.7170(5) 0.4520(5) 0.0391(15) Uani 1 1 d . . . . .
O6 O 0.0033(5) 0.5176(5) 0.1501(5) 0.104(2) Uani 1 1 d . . . . .
C1 C 0.6843(5) 0.8154(6) 0.7205(5) 0.0464(16) Uani 1 1 d . . . . .
C17 C 0.2610(5) 0.8019(5) 0.4108(5) 0.0487(17) Uani 1 1 d . . . . .
H17 H 0.287104 0.879003 0.440595 0.058 Uiso 1 1 calc R . . . .
C15 C 0.1318(5) 0.6561(6) 0.2806(5) 0.0499(17) Uani 1 1 d . . . . .
C16 C 0.1725(6) 0.7710(5) 0.3239(5) 0.0503(17) Uani 1 1 d . . . . .
H16 H 0.140019 0.827739 0.294311 0.060 Uiso 1 1 calc R . . . .
C13 C 0.2728(5) 0.6020(5) 0.4084(5) 0.0529(18) Uani 1 1 d . . . . .
H13 H 0.307560 0.545201 0.436721 0.063 Uiso 1 1 calc R . . . .
C23 C 0.5751(6) 0.9442(6) 0.2537(5) 0.0562(18) Uani 1 1 d . . . . .
H23A H 0.514053 0.980632 0.215768 0.067 Uiso 1 1 calc R . . . .
H23B H 0.591309 0.874394 0.209395 0.067 Uiso 1 1 calc R . . . .
C26 C 0.8490(6) 0.8944(5) 0.4978(5) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.815175 0.865021 0.546748 0.071 Uiso 1 1 calc R . . . .
H26B H 0.906648 0.960254 0.533700 0.071 Uiso 1 1 calc R . . . .
C2 C 0.7380(6) 0.7291(6) 0.7523(5) 0.0509(17) Uani 1 1 d . . . . .
H2 H 0.695344 0.656726 0.737349 0.061 Uiso 1 1 calc R . . . .
C24 C 0.6909(7) 1.0246(5) 0.2923(5) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.719537 1.042472 0.236230 0.074 Uiso 1 1 calc R . . . .
H24B H 0.672969 1.095962 0.333354 0.074 Uiso 1 1 calc R . . . .
C5 C 0.8624(6) 0.9439(6) 0.7937(5) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.904466 1.016407 0.807430 0.076 Uiso 1 1 calc R . . . .
C18 C 0.0319(7) 0.6185(8) 0.1931(6) 0.068(2) Uani 1 1 d . . . . .
C4 C 0.9201(6) 0.8568(6) 0.8267(5) 0.0571(19) Uani 1 1 d . . . . .
C6 C 0.7433(6) 0.9256(5) 0.7406(5) 0.0561(18) Uani 1 1 d . . . . .
H6 H 0.704024 0.984716 0.719156 0.067 Uiso 1 1 calc R . . . .
C29 C 0.8635(5) 0.6369(6) 0.5216(5) 0.0575(19) Uani 1 1 d . . . . .
H29A H 0.902303 0.580479 0.553538 0.069 Uiso 1 1 calc R . . . .
H29B H 0.821744 0.683273 0.568557 0.069 Uiso 1 1 calc R . . . .
C27 C 0.9194(6) 0.8003(6) 0.4442(6) 0.065(2) Uani 1 1 d . . . . .
H27A H 0.866607 0.758583 0.381974 0.078 Uiso 1 1 calc R . . . .
H27B H 0.988924 0.837402 0.427816 0.078 Uiso 1 1 calc R . . . .
C14 C 0.1840(6) 0.5729(6) 0.3224(5) 0.0556(19) Uani 1 1 d . . . . .
H14 H 0.159010 0.495733 0.292161 0.067 Uiso 1 1 calc R . . . .
C25 C 0.7896(6) 0.9751(6) 0.3520(5) 0.064(2) Uani 1 1 d . . . . .
H25A H 0.817238 0.911499 0.307956 0.077 Uiso 1 1 calc R . . . .
H25B H 0.858113 1.033359 0.380127 0.077 Uiso 1 1 calc R . . . .
O4 O 1.1051(6) 0.9696(6) 0.8997(6) 0.151(3) Uani 1 1 d . . . . .
C3 C 0.8570(6) 0.7474(6) 0.8073(5) 0.0587(18) Uani 1 1 d . . . . .
H3 H 0.894072 0.688427 0.830682 0.070 Uiso 1 1 calc R . . . .
C30 C 0.8192(6) 0.5027(6) 0.3549(6) 0.072(2) Uani 1 1 d . . . . .
H30A H 0.893694 0.473897 0.383383 0.087 Uiso 1 1 calc R . . . .
H30B H 0.839484 0.549124 0.311180 0.087 Uiso 1 1 calc R . . . .
C7 C 1.0458(7) 0.8801(8) 0.8843(7) 0.083(3) Uani 1 1 d . . . . .
C28 C 0.9641(6) 0.7155(6) 0.5032(6) 0.074(2) Uani 1 1 d . . . . .
H28A H 1.012547 0.757769 0.567194 0.089 Uiso 1 1 calc R . . . .
H28B H 1.017407 0.667820 0.468366 0.089 Uiso 1 1 calc R . . . .
C32 C 0.6074(8) 0.4402(7) 0.2539(6) 0.081(3) Uani 1 1 d . . . . .
H32A H 0.617860 0.488329 0.208736 0.097 Uiso 1 1 calc R . . . .
H32B H 0.552608 0.372966 0.216355 0.097 Uiso 1 1 calc R . . . .
C31 C 0.7304(8) 0.4022(6) 0.2943(6) 0.082(3) Uani 1 1 d . . . . .
H31A H 0.719080 0.349521 0.335501 0.099 Uiso 1 1 calc R . . . .
H31B H 0.763956 0.361388 0.239063 0.099 Uiso 1 1 calc R . . . .
C21 C -0.3203(7) 0.7318(10) 0.0022(6) 0.101(3) Uani 1 1 d D . . . .
H21A H -0.378758 0.693972 0.030091 0.121 Uiso 1 1 calc R . . . .
H21B H -0.309802 0.679497 -0.058651 0.121 Uiso 1 1 calc R . . . .
C22 C -0.3669(9) 0.8408(9) -0.0204(7) 0.107(3) Uani 1 1 d D . . . .
H22A H -0.442132 0.822053 -0.068971 0.161 Uiso 1 1 calc GR . . . .
H22B H -0.307693 0.878847 -0.046318 0.161 Uiso 1 1 calc GR . . . .
H22C H -0.380462 0.890746 0.039561 0.161 Uiso 1 1 calc GR . . . .
C9 C 1.2319(8) 0.7045(9) 1.0164(8) 0.109(3) Uani 1 1 d D . . . .
H9A H 1.165477 0.684397 1.046469 0.131 Uiso 1 1 calc R . . . .
H9B H 1.233057 0.642089 0.959020 0.131 Uiso 1 1 calc R . . . .
C8 C 1.2079(7) 0.8110(8) 0.9823(7) 0.101(3) Uani 1 1 d . . . . .
H8A H 1.213692 0.875765 1.039272 0.121 Uiso 1 1 calc R . . . .
H8B H 1.267921 0.826967 0.944625 0.121 Uiso 1 1 calc R . . . .
C19 C -0.1296(11) 0.6617(9) 0.0843(7) 0.140(5) Uani 1 1 d D . . . .
H19A H -0.179086 0.601921 0.099203 0.168 Uiso 1 1 calc R . . . .
H19B H -0.104231 0.630052 0.022293 0.168 Uiso 1 1 calc R . . . .
C20 C -0.2005(10) 0.7614(10) 0.0753(7) 0.129(4) Uani 1 1 d D . . . .
H20A H -0.151431 0.817286 0.055425 0.154 Uiso 1 1 calc R . . . .
H20B H -0.215727 0.797507 0.140372 0.154 Uiso 1 1 calc R . . . .
C10 C 1.3483(9) 0.7153(11) 1.0894(9) 0.139(4) Uani 1 1 d D . . . .
H10A H 1.344300 0.774202 1.148481 0.166 Uiso 1 1 calc R . . . .
H10B H 1.413495 0.741467 1.060978 0.166 Uiso 1 1 calc R . . . .
C11 C 1.3807(11) 0.6078(10) 1.1204(9) 0.153(5) Uani 1 1 d D . . . .
H11A H 1.414083 0.559013 1.069791 0.230 Uiso 1 1 calc GR . . . .
H11B H 1.308884 0.568115 1.129429 0.230 Uiso 1 1 calc GR . . . .
H11C H 1.440066 0.627090 1.181990 0.230 Uiso 1 1 calc GR . . . .
H7 H 0.492(11) 0.967(9) 0.368(9) 0.184 Uiso 1 1 d R . . . .
H4 H 0.539(10) 0.464(9) 0.379(8) 0.184 Uiso 1 1 d R . . . .


_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 O1 1.582(4) . ?
P1 O2 1.606(4) . ?
P1 N3 1.577(4) . ?
P1 N1 1.575(5) . ?
P3 N3 1.607(5) . ?
P3 N7 1.633(6) . ?
P3 N2 1.583(5) . ?
P3 N6 1.668(4) . ?
P2 N2 1.589(5) . ?
P2 N1 1.605(5) . ?
P2 N4 1.651(5) . ?
P2 N5 1.668(5) . ?
O1 C1 1.404(7) . ?
O2 C12 1.381(7) . ?
N7 C23 1.475(7) . ?
O5 C18 1.315(9) . ?
O5 C19 1.444(10) . ?
N4 C32 1.461(8) . ?
N6 C26 1.446(8) . ?
N6 C25 1.488(7) . ?
N5 C29 1.450(8) . ?
N5 C30 1.463(8) . ?
O3 C7 1.306(9) . ?
O3 C8 1.446(9) . ?
C12 C17 1.369(8) . ?
C12 C13 1.381(8) . ?
O6 C18 1.219(8) . ?
C1 C2 1.343(8) . ?
C1 C6 1.391(8) . ?
C17 C16 1.383(8) . ?
C15 C16 1.388(8) . ?
C15 C18 1.465(10) . ?
C15 C14 1.370(9) . ?
C13 C14 1.377(9) . ?
C23 C24 1.511(9) . ?
C26 C27 1.545(9) . ?
C2 C3 1.389(9) . ?
C24 C25 1.491(9) . ?
C5 C4 1.377(9) . ?
C5 C6 1.381(9) . ?
C4 C3 1.403(9) . ?
C4 C7 1.465(10) . ?
C29 C28 1.533(8) . ?
C27 C28 1.501(9) . ?
O4 C7 1.187(9) . ?
C30 C31 1.503(10) . ?
C32 C31 1.521(11) . ?
C21 C22 1.508(10) . ?
C21 C20 1.500(12) . ?
C9 C8 1.483(12) . ?
C9 C10 1.480(11) . ?
C19 C20 1.482(10) . ?
C10 C11 1.492(11) . ?

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
O1 P1 O2 93.0(2) . . ?
N3 P1 O1 109.5(2) . . ?
N3 P1 O2 111.0(2) . . ?
N1 P1 O1 109.6(3) . . ?
N1 P1 O2 111.5(2) . . ?
N1 P1 N3 119.1(2) . . ?
N3 P3 N7 107.1(3) . . ?
N3 P3 N6 107.2(2) . . ?
N7 P3 N6 103.6(3) . . ?
N2 P3 N3 114.7(2) . . ?
N2 P3 N7 111.8(3) . . ?
N2 P3 N6 111.6(2) . . ?
N2 P2 N1 115.0(3) . . ?
N2 P2 N4 109.7(3) . . ?
N2 P2 N5 113.5(2) . . ?
N1 P2 N4 107.8(3) . . ?
N1 P2 N5 107.1(3) . . ?
N4 P2 N5 102.8(3) . . ?
C1 O1 P1 119.1(3) . . ?
C12 O2 P1 120.4(3) . . ?
P1 N3 P3 120.6(3) . . ?
C23 N7 P3 116.5(4) . . ?
P3 N2 P2 124.6(3) . . ?
P1 N1 P2 120.4(3) . . ?
C18 O5 C19 112.9(7) . . ?
C32 N4 P2 117.5(4) . . ?
C26 N6 P3 114.3(4) . . ?
C26 N6 C25 113.9(5) . . ?
C25 N6 P3 118.4(4) . . ?
C29 N5 P2 121.4(4) . . ?
C29 N5 C30 115.8(5) . . ?
C30 N5 P2 119.1(5) . . ?
C7 O3 C8 118.7(7) . . ?
O2 C12 C13 119.2(6) . . ?
C17 C12 O2 119.0(5) . . ?
C17 C12 C13 121.6(6) . . ?
C2 C1 O1 119.3(5) . . ?
C2 C1 C6 122.5(6) . . ?
C6 C1 O1 118.2(6) . . ?
C12 C17 C16 118.8(6) . . ?
C16 C15 C18 123.1(7) . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 C18 117.6(7) . . ?
C17 C16 C15 120.6(6) . . ?
C14 C13 C12 118.8(6) . . ?
N7 C23 C24 111.1(5) . . ?
N6 C26 C27 115.7(6) . . ?
C1 C2 C3 120.3(6) . . ?
C25 C24 C23 112.9(5) . . ?
C4 C5 C6 121.3(6) . . ?
O5 C18 C15 114.6(7) . . ?
O6 C18 O5 122.5(8) . . ?
O6 C18 C15 122.9(9) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 C7 119.7(7) . . ?
C3 C4 C7 120.5(7) . . ?
C5 C6 C1 117.5(6) . . ?
N5 C29 C28 117.2(6) . . ?
C28 C27 C26 114.6(6) . . ?
C15 C14 C13 120.9(6) . . ?
N6 C25 C24 113.6(5) . . ?
C2 C3 C4 118.6(7) . . ?
N5 C30 C31 113.4(5) . . ?
O3 C7 C4 114.3(7) . . ?
O4 C7 O3 122.3(8) . . ?
O4 C7 C4 123.4(9) . . ?
C27 C28 C29 114.9(6) . . ?
N4 C32 C31 111.9(6) . . ?
C30 C31 C32 111.9(6) . . ?
C20 C21 C22 109.1(9) . . ?
C10 C9 C8 113.4(9) . . ?
O3 C8 C9 108.6(7) . . ?
O5 C19 C20 107.4(8) . . ?
C19 C20 C21 114.5(9) . . ?
C9 C10 C11 115.4(10) . . ?

_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_19gtu017_es_z_525_8a_0m
_database_code_depnum_ccdc_archive 'CCDC 2009793'
loop_
_audit_author_name
_audit_author_address
'DERYA DAVARCI'
;Gebze Technical University
Turkey
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-06-13
_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         'C30 H44 N7 O6 P3'
_chemical_formula_sum            'C30 H44 N7 O6 P3'
_chemical_formula_weight         691.63
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.390(2)
_cell_length_b                   11.9524(19)
_cell_length_c                   13.398(2)
_cell_angle_alpha                94.285(11)
_cell_angle_beta                 109.524(11)
_cell_angle_gamma                93.300(13)
_cell_volume                     1707.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2492
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10774
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4031
_reflns_number_total             5876
_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         0.476
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0010(7)
_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   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.043
_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)+(0.0533P)²+1.1231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C19
 1.5 with sigma of 0.02
 C9-C10
 1.6 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C27(H27A,H27B), C25(H25A,H25B), C26(H26A,H26B), C21(H21A,
 H21B), C23(H23A,H23B), C28(H28A,H28B), C30(H30A,H30B), C22(H22A,H22B),
 C29(H29A,H29B), C18(H18A,H18B), C19(H19A,H19B), C8(H8A,H8B), C9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C2(H2), C16(H16), C6(H6), C3(H3), C5(H5)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.55038(7) 0.75280(7) 0.55886(7) 0.0343(2) Uani 1 1 d . . . . .
P3 P 0.60529(8) 0.86531(7) 0.40521(7) 0.0358(2) Uani 1 1 d . . . . .
P2 P 0.62631(8) 0.63320(7) 0.40973(7) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.6016(2) 0.76778(19) 0.68567(17) 0.0417(6) Uani 1 1 d . . . . .
O2 O 0.40864(19) 0.73448(19) 0.55359(18) 0.0423(6) Uani 1 1 d . . . . .
N1 N 0.5939(2) 0.6416(2) 0.5175(2) 0.0375(7) Uani 1 1 d . . . . .
N3 N 0.5769(2) 0.8660(2) 0.5151(2) 0.0365(6) Uani 1 1 d . . . . .
N2 N 0.6092(2) 0.7437(2) 0.3502(2) 0.0378(7) Uani 1 1 d . . . . .
N7 N 0.4994(3) 0.9353(2) 0.3254(3) 0.0480(8) Uani 1 1 d . . . . .
N5 N 0.7679(3) 0.5893(2) 0.4381(2) 0.0433(7) Uani 1 1 d . . . . .
N4 N 0.5357(3) 0.5279(2) 0.3294(2) 0.0501(8) Uani 1 1 d . . . . .
N6 N 0.7379(3) 0.9452(2) 0.4292(2) 0.0423(7) Uani 1 1 d . . . . .
O5 O -0.0604(3) 0.7814(3) 0.1543(3) 0.0931(11) Uani 1 1 d . . . . .
C14 C 0.1032(3) 0.7019(3) 0.2759(3) 0.0451(9) Uani 1 1 d . . . . .
C1 C 0.7304(3) 0.7827(3) 0.7420(3) 0.0412(8) Uani 1 1 d . . . . .
C11 C 0.3109(3) 0.7242(3) 0.4555(3) 0.0362(8) Uani 1 1 d . . . . .
C12 C 0.2590(3) 0.8190(3) 0.4163(3) 0.0434(9) Uani 1 1 d . . . . .
H12 H 0.293169 0.889988 0.450444 0.052 Uiso 1 1 calc R . . . .
C13 C 0.1554(3) 0.8077(3) 0.3256(3) 0.0463(9) Uani 1 1 d . . . . .
H13 H 0.120000 0.871489 0.297276 0.056 Uiso 1 1 calc R . . . .
C24 C 0.8491(3) 0.8985(3) 0.4977(3) 0.0506(10) Uani 1 1 d . . . . .
H24A H 0.827062 0.861370 0.551789 0.061 Uiso 1 1 calc R . . . .
H24B H 0.911652 0.960169 0.533809 0.061 Uiso 1 1 calc R . . . .
C15 C 0.1591(4) 0.6083(3) 0.3168(3) 0.0526(10) Uani 1 1 d . . . . .
H15 H 0.125555 0.537129 0.282908 0.063 Uiso 1 1 calc R . . . .
C2 C 0.7910(3) 0.6903(3) 0.7776(3) 0.0501(9) Uani 1 1 d . . . . .
H2 H 0.748526 0.618834 0.761009 0.060 Uiso 1 1 calc R . . . .
C27 C 0.8715(3) 0.6414(3) 0.5299(3) 0.0524(10) Uani 1 1 d . . . . .
H27A H 0.915706 0.581895 0.567736 0.063 Uiso 1 1 calc R . . . .
H27B H 0.836901 0.682323 0.577369 0.063 Uiso 1 1 calc R . . . .
C16 C 0.2629(3) 0.6184(3) 0.4062(3) 0.0480(9) Uani 1 1 d . . . . .
H16 H 0.300435 0.554897 0.433245 0.058 Uiso 1 1 calc R . . . .
O6 O -0.0556(4) 0.5960(3) 0.1335(3) 0.1183(15) Uani 1 1 d . . . . .
C25 C 0.9076(3) 0.8145(3) 0.4407(3) 0.0549(10) Uani 1 1 d . . . . .
H25A H 0.843481 0.780138 0.376117 0.066 Uiso 1 1 calc R . . . .
H25B H 0.970830 0.855045 0.420207 0.066 Uiso 1 1 calc R . . . .
C6 C 0.7905(4) 0.8888(3) 0.7640(3) 0.0564(10) Uani 1 1 d . . . . .
H6 H 0.747937 0.950540 0.738427 0.068 Uiso 1 1 calc R . . . .
C26 C 0.9669(3) 0.7223(3) 0.5073(4) 0.0611(11) Uani 1 1 d . . . . .
H26A H 1.026354 0.756523 0.574456 0.073 Uiso 1 1 calc R . . . .
H26B H 1.012749 0.679563 0.470566 0.073 Uiso 1 1 calc R . . . .
C3 C 0.9156(4) 0.7049(3) 0.8386(3) 0.0599(11) Uani 1 1 d . . . . .
H3 H 0.957810 0.642914 0.863835 0.072 Uiso 1 1 calc R . . . .
C21 C 0.5314(4) 0.9787(4) 0.2371(3) 0.0638(11) Uani 1 1 d . . . . .
H21A H 0.462710 1.017791 0.194450 0.077 Uiso 1 1 calc R . . . .
H21B H 0.543019 0.915991 0.191967 0.077 Uiso 1 1 calc R . . . .
C17 C -0.0110(4) 0.6851(5) 0.1809(3) 0.0691(12) Uani 1 1 d . . . . .
C4 C 0.9788(4) 0.8109(4) 0.8626(3) 0.0624(11) Uani 1 1 d . . . . .
C23 C 0.7598(4) 1.0018(3) 0.3422(3) 0.0592(11) Uani 1 1 d . . . . .
H23A H 0.782116 0.946826 0.296079 0.071 Uiso 1 1 calc R . . . .
H23B H 0.830216 1.058205 0.372290 0.071 Uiso 1 1 calc R . . . .
C28 C 0.8034(4) 0.5288(3) 0.3546(3) 0.0629(11) Uani 1 1 d . . . . .
H28A H 0.882728 0.497986 0.386874 0.075 Uiso 1 1 calc R . . . .
H28B H 0.814634 0.581566 0.306194 0.075 Uiso 1 1 calc R . . . .
C30 C 0.5800(4) 0.4759(4) 0.2471(3) 0.0691(12) Uani 1 1 d . . . . .
H30A H 0.582279 0.530518 0.197556 0.083 Uiso 1 1 calc R . . . .
H30B H 0.521174 0.412894 0.207635 0.083 Uiso 1 1 calc R . . . .
C22 C 0.6485(4) 1.0578(3) 0.2761(4) 0.0660(12) Uani 1 1 d . . . . .
H22A H 0.635489 1.122149 0.318552 0.079 Uiso 1 1 calc R . . . .
H22B H 0.665549 1.085041 0.215550 0.079 Uiso 1 1 calc R . . . .
C5 C 0.9151(4) 0.9019(4) 0.8247(4) 0.0691(12) Uani 1 1 d . . . . .
H5 H 0.957129 0.973499 0.840473 0.083 Uiso 1 1 calc R . . . .
C29 C 0.7075(5) 0.4351(4) 0.2926(4) 0.0726(13) Uani 1 1 d . . . . .
H29A H 0.704362 0.377142 0.338779 0.087 Uiso 1 1 calc R . . . .
H29B H 0.732177 0.401809 0.235104 0.087 Uiso 1 1 calc R . . . .
O4 O 1.1726(4) 0.9183(4) 0.9429(5) 0.181(3) Uani 1 1 d . . . . .
C7 C 1.1112(5) 0.8319(5) 0.9310(5) 0.0969(18) Uani 1 1 d . . . . .
C18 C -0.1705(5) 0.7792(6) 0.0604(4) 0.122(2) Uani 1 1 d D . . . .
H18A H -0.156718 0.836886 0.017274 0.147 Uiso 1 1 calc R . . . .
H18B H -0.181561 0.706945 0.018849 0.147 Uiso 1 1 calc R . . . .
C20 C -0.3909(5) 0.8083(6) -0.0137(4) 0.123(2) Uani 1 1 d . U . . .
H20A H -0.388887 0.761032 -0.074191 0.185 Uiso 1 1 calc GR . . . .
H20B H -0.392079 0.885359 -0.029368 0.185 Uiso 1 1 calc GR . . . .
H20C H -0.464503 0.786355 0.002311 0.185 Uiso 1 1 calc GR . . . .
C19 C -0.2763(5) 0.7958(7) 0.0809(5) 0.140(3) Uani 1 1 d D . . . .
H19A H -0.260876 0.863137 0.130170 0.168 Uiso 1 1 calc R . . . .
H19B H -0.294724 0.733018 0.116681 0.168 Uiso 1 1 calc R . . . .
O3 O 1.1549(3) 0.7466(3) 0.9827(4) 0.1178(15) Uani 1 1 d . . . . .
C8 C 1.2815(5) 0.7603(6) 1.0583(7) 0.164(4) Uani 1 1 d . . . . .
H8A H 1.339778 0.781518 1.022750 0.197 Uiso 1 1 calc R . . . .
H8B H 1.288548 0.819349 1.114281 0.197 Uiso 1 1 calc R . . . .
C10 C 1.3160(9) 0.5695(8) 1.0294(8) 0.221(6) Uani 1 1 d D . . . .
H10A H 1.247226 0.570915 0.964311 0.332 Uiso 1 1 calc GR . . . .
H10B H 1.311209 0.498108 1.056913 0.332 Uiso 1 1 calc GR . . . .
H10C H 1.393316 0.580235 1.015937 0.332 Uiso 1 1 calc GR . . . .
C9 C 1.3105(7) 0.6549(10) 1.1031(6) 0.176(4) Uani 1 1 d D . . . .
H9A H 1.390384 0.666248 1.160604 0.211 Uiso 1 1 calc R . . . .
H9B H 1.247428 0.631833 1.133112 0.211 Uiso 1 1 calc R . . . .
H7 H 0.473(8) 0.980(7) 0.354(7) 0.211 Uiso 1 1 d R . . . .
H4 H 0.512(8) 0.477(7) 0.364(7) 0.211 Uiso 1 1 d R . . . .


_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 O1 1.593(2) . ?
P1 O2 1.594(2) . ?
P1 N1 1.571(3) . ?
P1 N3 1.567(3) . ?
P3 N3 1.609(3) . ?
P3 N2 1.590(3) . ?
P3 N7 1.638(3) . ?
P3 N6 1.661(3) . ?
P2 N1 1.603(3) . ?
P2 N2 1.581(3) . ?
P2 N5 1.655(3) . ?
P2 N4 1.647(3) . ?
O1 C1 1.402(4) . ?
O2 C11 1.401(4) . ?
N7 C21 1.470(5) . ?
N5 C27 1.457(4) . ?
N5 C28 1.468(5) . ?
N4 C30 1.471(5) . ?
N6 C24 1.463(5) . ?
N6 C23 1.474(5) . ?
O5 C17 1.330(6) . ?
O5 C18 1.447(5) . ?
C14 C13 1.385(5) . ?
C14 C15 1.377(5) . ?
C14 C17 1.476(5) . ?
C1 C2 1.367(5) . ?
C1 C6 1.369(5) . ?
C11 C12 1.367(5) . ?
C11 C16 1.374(4) . ?
C12 C13 1.373(5) . ?
C24 C25 1.529(5) . ?
C15 C16 1.365(5) . ?
C2 C3 1.374(5) . ?
C27 C26 1.533(5) . ?
O6 C17 1.191(5) . ?
C25 C26 1.516(5) . ?
C6 C5 1.372(5) . ?
C3 C4 1.380(5) . ?
C21 C22 1.503(6) . ?
C4 C5 1.376(6) . ?
C4 C7 1.475(6) . ?
C23 C22 1.508(6) . ?
C28 C29 1.500(6) . ?
C30 C29 1.502(6) . ?
O4 C7 1.183(6) . ?
C7 O3 1.303(6) . ?
C18 C19 1.344(7) . ?
C20 C19 1.508(7) . ?
O3 C8 1.451(6) . ?
C8 C9 1.444(11) . ?
C10 C9 1.385(9) . ?

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
O1 P1 O2 92.64(12) . . ?
N1 P1 O1 109.81(14) . . ?
N1 P1 O2 110.83(13) . . ?
N3 P1 O1 109.84(13) . . ?
N3 P1 O2 111.72(14) . . ?
N3 P1 N1 118.87(14) . . ?
N3 P3 N7 107.07(15) . . ?
N3 P3 N6 107.52(14) . . ?
N2 P3 N3 114.97(14) . . ?
N2 P3 N7 111.08(16) . . ?
N2 P3 N6 111.72(15) . . ?
N7 P3 N6 103.76(16) . . ?
N1 P2 N5 107.49(15) . . ?
N1 P2 N4 107.88(15) . . ?
N2 P2 N1 114.67(14) . . ?
N2 P2 N5 113.71(15) . . ?
N2 P2 N4 109.12(16) . . ?
N4 P2 N5 103.21(16) . . ?
C1 O1 P1 120.5(2) . . ?
C11 O2 P1 120.5(2) . . ?
P1 N1 P2 121.28(17) . . ?
P1 N3 P3 120.63(16) . . ?
P2 N2 P3 124.14(17) . . ?
C21 N7 P3 115.7(3) . . ?
C27 N5 P2 120.9(2) . . ?
C27 N5 C28 115.6(3) . . ?
C28 N5 P2 120.0(3) . . ?
C30 N4 P2 116.9(3) . . ?
C24 N6 P3 114.4(2) . . ?
C24 N6 C23 113.3(3) . . ?
C23 N6 P3 119.5(2) . . ?
C17 O5 C18 118.8(4) . . ?
C13 C14 C17 122.5(4) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 C17 118.4(4) . . ?
C2 C1 O1 118.3(3) . . ?
C2 C1 C6 122.0(3) . . ?
C6 C1 O1 119.5(3) . . ?
C12 C11 O2 119.0(3) . . ?
C12 C11 C16 121.8(3) . . ?
C16 C11 O2 118.9(3) . . ?
C11 C12 C13 118.8(3) . . ?
C12 C13 C14 120.5(3) . . ?
N6 C24 C25 115.2(3) . . ?
C16 C15 C14 121.1(3) . . ?
C1 C2 C3 118.8(3) . . ?
N5 C27 C26 116.7(3) . . ?
C15 C16 C11 118.7(3) . . ?
C26 C25 C24 113.7(3) . . ?
C1 C6 C5 118.4(4) . . ?
C25 C26 C27 113.2(3) . . ?
C2 C3 C4 120.6(4) . . ?
N7 C21 C22 111.9(3) . . ?
O5 C17 C14 112.3(4) . . ?
O6 C17 O5 123.3(4) . . ?
O6 C17 C14 124.4(5) . . ?
C3 C4 C7 122.7(4) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 C7 118.2(4) . . ?
N6 C23 C22 113.6(3) . . ?
N5 C28 C29 112.6(3) . . ?
N4 C30 C29 112.7(3) . . ?
C21 C22 C23 112.1(3) . . ?
C6 C5 C4 121.2(4) . . ?
C28 C29 C30 111.8(3) . . ?
O4 C7 C4 124.5(5) . . ?
O4 C7 O3 121.9(5) . . ?
O3 C7 C4 113.5(4) . . ?
C19 C18 O5 114.3(5) . . ?
C18 C19 C20 116.5(5) . . ?
C7 O3 C8 118.3(5) . . ?
C9 C8 O3 108.5(6) . . ?
C10 C9 C8 113.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
