#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:53:06 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061168.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061168
loop_
_publ_author_name
'Şenkuytu, Elif'
'Akbaş, Nadide'
'Yıldırım, Tuba'
'Çiftçi, Gönül Yenilmez'
_publ_section_title
;
 Synthesis, characterization and cytotoxic activity studies on cancer cell
 lines of new paraben-decorated monospiro-cyclotriphosphazenes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2453
_journal_page_last               2464
_journal_paper_doi               10.1039/D1NJ04585G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C44 H36 N3 O14 P3'
_chemical_formula_sum            'C44 H36 N3 O14 P3'
_chemical_formula_weight         923.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-18 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.321(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6664(5)
_cell_length_b                   22.8800(12)
_cell_length_c                   21.5111(11)
_cell_measurement_reflns_used    8592
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.51
_cell_volume                     4265.3(4)
_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)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31960
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       Block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.178
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7411
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0887P)²+5.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5841
_reflns_number_total             7411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04585g2.cif
_cod_data_source_block           17gtu174_bp17es_03_a_0m
_cod_depositor_comments          'Adding full bibliography for 7061168.cif.'
_cod_database_code               7061168
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O12-C44 = O14-C36
 1.4 with sigma of 0.02
 O14-C36
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C35 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C36 \\sim O14: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Rigid body (RIGU) restrains
 O14, C36, O12, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C18(H18), C23(H23), C5(H5), C25(H25), C26(H26), C8(H8),
 C38(H38), C22(H22), C17(H17), C4(H4), C3(H3), C9(H9), C15(H15), C42(H42),
 C14(H14), C39(H39), C10(H10), C41(H41), C30(H30), C34(H34), C31(H31), C33(H33)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C20(H20A,H20B,H20C), C44(H44A,H44B,H44C), C36(H36A,H36B,
 H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.40391(10) 0.71836(4) 0.13355(4) 0.0346(2) Uani 1 1 d . . . . .
P1 P 0.25122(10) 0.74406(4) 0.24220(4) 0.0327(2) Uani 1 1 d . . . . .
P3 P 0.11105(10) 0.76916(4) 0.12981(4) 0.0343(2) Uani 1 1 d . . . . .
O2 O 0.2939(3) 0.79654(9) 0.28706(9) 0.0388(6) Uani 1 1 d . . . . .
O5 O -0.0408(3) 0.74190(10) 0.10090(11) 0.0444(6) Uani 1 1 d . . . . .
O1 O 0.2036(3) 0.69407(9) 0.28881(10) 0.0414(6) Uani 1 1 d . . . . .
O3 O 0.4462(3) 0.65546(10) 0.10944(11) 0.0451(6) Uani 1 1 d . . . . .
O4 O 0.5587(3) 0.74564(10) 0.10834(12) 0.0459(6) Uani 1 1 d . . . . .
O6 O 0.0731(3) 0.83219(10) 0.10447(11) 0.0465(6) Uani 1 1 d . . . . .
N3 N 0.1090(3) 0.76663(12) 0.20299(12) 0.0368(6) Uani 1 1 d . . . . .
N2 N 0.2595(3) 0.74368(13) 0.09767(12) 0.0409(7) Uani 1 1 d . . . . .
O9 O 0.0922(4) 0.42178(13) 0.16834(14) 0.0676(8) Uani 1 1 d . . . . .
N1 N 0.3959(3) 0.72024(12) 0.20653(12) 0.0386(7) Uani 1 1 d . . . . .
O8 O -0.3626(3) 0.49890(12) 0.07466(15) 0.0647(8) Uani 1 1 d . . . . .
O10 O -0.0013(4) 0.43825(15) 0.07427(15) 0.0819(10) Uani 1 1 d . . . . .
O7 O -0.2970(4) 0.49030(14) 0.17434(17) 0.0825(10) Uani 1 1 d . . . . .
C37 C 0.6082(4) 0.80328(15) 0.11809(16) 0.0397(8) Uani 1 1 d . . . . .
C7 C 0.1717(4) 0.73420(14) 0.39202(14) 0.0361(7) Uani 1 1 d . . . . .
C1 C 0.3863(4) 0.78955(14) 0.34035(14) 0.0365(7) Uani 1 1 d . . . . .
C13 C -0.0938(4) 0.68481(15) 0.10889(16) 0.0403(8) Uani 1 1 d . . . . .
C6 C 0.3258(4) 0.76165(15) 0.39209(14) 0.0367(8) Uani 1 1 d . . . . .
C12 C 0.1110(4) 0.70406(14) 0.34159(14) 0.0369(7) Uani 1 1 d . . . . .
C24 C 0.1748(4) 0.50664(16) 0.11766(17) 0.0438(8) Uani 1 1 d . . . . .
C21 C 0.3470(4) 0.60732(14) 0.11432(16) 0.0396(8) Uani 1 1 d . . . . .
C29 C 0.1690(4) 0.88098(15) 0.11009(17) 0.0443(8) Uani 1 1 d . . . . .
C11 C -0.0325(5) 0.67811(17) 0.34261(18) 0.0506(9) Uani 1 1 d . . . . .
H11 H -0.070311 0.658832 0.307647 0.061 Uiso 1 1 calc R . . . .
C2 C 0.5298(5) 0.81567(16) 0.34113(17) 0.0475(9) Uani 1 1 d . . . . .
H2 H 0.567709 0.833729 0.305633 0.057 Uiso 1 1 calc R . . . .
C18 C -0.1247(4) 0.65291(17) 0.05673(17) 0.0477(9) Uani 1 1 d . . . . .
H18 H -0.100314 0.667877 0.017801 0.057 Uiso 1 1 calc R . . . .
C27 C 0.0792(5) 0.45289(17) 0.11669(18) 0.0507(9) Uani 1 1 d . . . . .
C16 C -0.2248(4) 0.57554(16) 0.11940(18) 0.0474(9) Uani 1 1 d . . . . .
C40 C 0.7361(5) 0.91228(17) 0.13058(18) 0.0524(10) Uani 1 1 d . . . . .
O12 O 0.8780(5) 0.97989(17) 0.18808(19) 0.1029(13) Uani 1 1 d D U . . .
C23 C 0.2650(5) 0.52285(17) 0.16853(18) 0.0522(10) Uani 1 1 d . . . . .
H23 H 0.265953 0.499647 0.204023 0.063 Uiso 1 1 calc R . . . .
C5 C 0.4177(4) 0.76255(18) 0.44578(16) 0.0481(9) Uani 1 1 d . . . . .
H5 H 0.381093 0.744796 0.481689 0.058 Uiso 1 1 calc R . . . .
C25 C 0.1717(5) 0.54229(17) 0.06587(17) 0.0514(9) Uani 1 1 d . . . . .
H25 H 0.111435 0.531956 0.031697 0.062 Uiso 1 1 calc R . . . .
C26 C 0.2568(5) 0.59277(17) 0.06437(17) 0.0500(9) Uani 1 1 d . . . . .
H26 H 0.253212 0.616921 0.029617 0.060 Uiso 1 1 calc R . . . .
C8 C 0.0798(4) 0.73627(18) 0.44552(17) 0.0482(9) Uani 1 1 d . . . . .
H8 H 0.116168 0.755993 0.480442 0.058 Uiso 1 1 calc R . . . .
C38 C 0.6728(5) 0.81895(18) 0.17395(17) 0.0530(10) Uani 1 1 d . . . . .
H38 H 0.674588 0.792932 0.207160 0.064 Uiso 1 1 calc R . . . .
C19 C -0.2964(5) 0.51732(18) 0.1267(2) 0.0556(10) Uani 1 1 d . . . . .
C22 C 0.3529(5) 0.57308(17) 0.16671(17) 0.0503(9) Uani 1 1 d . . . . .
H22 H 0.414983 0.583542 0.200314 0.060 Uiso 1 1 calc R . . . .
C17 C -0.1916(5) 0.59876(17) 0.06162(18) 0.0514(9) Uani 1 1 d . . . . .
H17 H -0.214707 0.577544 0.025890 0.062 Uiso 1 1 calc R . . . .
C4 C 0.5594(5) 0.7887(2) 0.44715(18) 0.0579(11) Uani 1 1 d . . . . .
H4 H 0.617154 0.788699 0.483718 0.070 Uiso 1 1 calc R . . . .
C3 C 0.6164(5) 0.81470(19) 0.39518(19) 0.0570(10) Uani 1 1 d . . . . .
H3 H 0.713699 0.831828 0.396089 0.068 Uiso 1 1 calc R . . . .
C9 C -0.0617(5) 0.7101(2) 0.44758(19) 0.0578(10) Uani 1 1 d . . . . .
H9 H -0.119713 0.711695 0.483785 0.069 Uiso 1 1 calc R . . . .
C15 C -0.1931(5) 0.60907(19) 0.17180(19) 0.0603(11) Uani 1 1 d . . . . .
H15 H -0.215152 0.594075 0.210943 0.072 Uiso 1 1 calc R . . . .
C42 C 0.6057(5) 0.84046(18) 0.06864(18) 0.0594(11) Uani 1 1 d . . . . .
H42 H 0.561233 0.829016 0.031132 0.071 Uiso 1 1 calc R . . . .
C14 C -0.1302(5) 0.66373(19) 0.16693(18) 0.0579(11) Uani 1 1 d . . . . .
H14 H -0.112214 0.686239 0.202236 0.069 Uiso 1 1 calc R . . . .
C39 C 0.7349(5) 0.87403(19) 0.17982(18) 0.0573(11) Uani 1 1 d . . . . .
H39 H 0.776829 0.885566 0.217768 0.069 Uiso 1 1 calc R . . . .
C10 C -0.1190(5) 0.6810(2) 0.3959(2) 0.0627(11) Uani 1 1 d . . . . .
H10 H -0.215769 0.663558 0.397216 0.075 Uiso 1 1 calc R . . . .
O11 O 0.8179(7) 1.00294(18) 0.0925(2) 0.1287(18) Uani 1 1 d . . . . .
C43 C 0.8092(6) 0.9706(2) 0.1348(2) 0.0680(12) Uani 1 1 d . . . . .
C41 C 0.6696(6) 0.8949(2) 0.0749(2) 0.0693(13) Uani 1 1 d . . . . .
H41 H 0.668354 0.920504 0.041302 0.083 Uiso 1 1 calc R . . . .
C30 C 0.2282(6) 0.8992(2) 0.1648(2) 0.0718(14) Uani 1 1 d . . . . .
H30 H 0.213071 0.877221 0.200583 0.086 Uiso 1 1 calc R . . . .
C34 C 0.1940(7) 0.9119(2) 0.0571(2) 0.0817(16) Uani 1 1 d . . . . .
H34 H 0.154734 0.898782 0.019242 0.098 Uiso 1 1 calc R . . . .
C32 C 0.3351(6) 0.9829(2) 0.1157(3) 0.0792(14) Uani 1 1 d . U . . .
C28 C -0.0118(6) 0.3729(2) 0.1736(2) 0.0811(15) Uani 1 1 d . . . . .
H28A H 0.001474 0.347330 0.138684 0.122 Uiso 1 1 calc GR . . . .
H28B H -0.116236 0.386841 0.174421 0.122 Uiso 1 1 calc GR . . . .
H28C H 0.010148 0.351950 0.211331 0.122 Uiso 1 1 calc GR . . . .
O13 O 0.4514(8) 1.0666(2) 0.0714(3) 0.158(2) Uani 1 1 d . . . . .
O14 O 0.4595(8) 1.0564(2) 0.1679(3) 0.173(2) Uani 1 1 d D U . . .
C20 C -0.4361(6) 0.4426(2) 0.0774(3) 0.0833(15) Uani 1 1 d . . . . .
H20A H -0.492272 0.435835 0.039468 0.125 Uiso 1 1 calc GR . . . .
H20B H -0.505849 0.441644 0.111846 0.125 Uiso 1 1 calc GR . . . .
H20C H -0.359093 0.412823 0.082584 0.125 Uiso 1 1 calc GR . . . .
C31 C 0.3109(7) 0.9502(2) 0.1675(3) 0.0829(15) Uani 1 1 d . . . . .
H31 H 0.351020 0.962692 0.205422 0.099 Uiso 1 1 calc R . . . .
C33 C 0.2785(8) 0.9628(2) 0.0603(3) 0.103(2) Uani 1 1 d . . . . .
H33 H 0.297324 0.983851 0.024089 0.123 Uiso 1 1 calc R . . . .
C35 C 0.4183(10) 1.0390(3) 0.1153(5) 0.125(2) Uani 1 1 d . U . . .
C44 C 0.9621(9) 1.0332(3) 0.1957(4) 0.143(3) Uani 1 1 d D U . . .
H44A H 1.021408 1.040705 0.158957 0.215 Uiso 1 1 calc GR . . . .
H44B H 1.030110 1.029926 0.230862 0.215 Uiso 1 1 calc GR . . . .
H44C H 0.891166 1.064816 0.202254 0.215 Uiso 1 1 calc GR . . . .
C36 C 0.5354(12) 1.1129(3) 0.1590(4) 0.177(2) Uani 1 1 d D U . . .
H36A H 0.631599 1.113351 0.181400 0.266 Uiso 1 1 calc GR . . . .
H36B H 0.470062 1.143541 0.174344 0.266 Uiso 1 1 calc GR . . . .
H36C H 0.554420 1.118997 0.115589 0.266 Uiso 1 1 calc GR . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P2 O4 92.77(13) . . ?
O3 P2 N2 111.11(15) . . ?
N2 P2 O4 111.11(15) . . ?
N1 P2 O3 111.46(14) . . ?
N1 P2 O4 112.01(15) . . ?
N1 P2 N2 116.05(15) . . ?
O1 P1 O2 102.91(12) . . ?
N3 P1 O2 104.88(13) . . ?
N3 P1 O1 111.76(15) . . ?
N1 P1 O2 112.13(15) . . ?
N1 P1 O1 105.75(14) . . ?
N1 P1 N3 118.42(15) . . ?
O6 P3 O5 93.05(13) . . ?
O6 P3 N2 110.88(15) . . ?
N3 P3 O5 111.38(15) . . ?
N3 P3 O6 112.07(14) . . ?
N3 P3 N2 116.01(15) . . ?
N2 P3 O5 111.19(15) . . ?
C1 O2 P1 122.8(2) . . ?
C13 O5 P3 126.5(2) . . ?
C12 O1 P1 123.1(2) . . ?
C21 O3 P2 123.4(2) . . ?
C37 O4 P2 125.5(2) . . ?
C29 O6 P3 125.3(2) . . ?
P3 N3 P1 122.23(18) . . ?
P3 N2 P2 124.66(18) . . ?
C27 O9 C28 115.7(3) . . ?
P1 N1 P2 122.49(17) . . ?
C19 O8 C20 116.2(4) . . ?
C38 C37 O4 120.0(3) . . ?
C42 C37 O4 117.8(3) . . ?
C42 C37 C38 121.7(3) . . ?
C12 C7 C6 123.5(3) . . ?
C12 C7 C8 116.3(3) . . ?
C8 C7 C6 120.2(3) . . ?
C6 C1 O2 119.4(3) . . ?
C2 C1 O2 118.1(3) . . ?
C2 C1 C6 122.2(3) . . ?
C18 C13 O5 117.6(3) . . ?
C18 C13 C14 120.9(3) . . ?
C14 C13 O5 121.1(3) . . ?
C1 C6 C7 122.7(3) . . ?
C1 C6 C5 116.1(3) . . ?
C5 C6 C7 121.2(3) . . ?
C7 C12 O1 119.7(3) . . ?
C11 C12 O1 117.4(3) . . ?
C11 C12 C7 122.7(3) . . ?
C23 C24 C27 122.9(3) . . ?
C25 C24 C27 118.1(3) . . ?
C25 C24 C23 119.0(3) . . ?
C26 C21 O3 118.8(3) . . ?
C26 C21 C22 121.7(3) . . ?
C22 C21 O3 119.3(3) . . ?
C30 C29 O6 123.1(3) . . ?
C30 C29 C34 120.6(4) . . ?
C34 C29 O6 116.1(4) . . ?
C10 C11 C12 119.2(4) . . ?
C1 C2 C3 119.3(4) . . ?
C13 C18 C17 120.1(4) . . ?
O9 C27 C24 112.9(3) . . ?
O10 C27 O9 122.5(4) . . ?
O10 C27 C24 124.6(4) . . ?
C17 C16 C19 122.0(4) . . ?
C17 C16 C15 118.4(4) . . ?
C15 C16 C19 119.5(4) . . ?
C39 C40 C43 122.2(4) . . ?
C39 C40 C41 118.6(4) . . ?
C41 C40 C43 119.2(4) . . ?
C43 O12 C44 117.9(5) . . ?
C22 C23 C24 120.5(4) . . ?
C4 C5 C6 122.1(4) . . ?
C26 C25 C24 120.6(3) . . ?
C21 C26 C25 119.5(3) . . ?
C9 C8 C7 121.7(4) . . ?
C37 C38 C39 118.5(4) . . ?
O8 C19 C16 112.2(4) . . ?
O7 C19 O8 123.7(4) . . ?
O7 C19 C16 124.0(4) . . ?
C21 C22 C23 118.7(3) . . ?
C18 C17 C16 120.4(4) . . ?
C3 C4 C5 120.3(3) . . ?
C4 C3 C2 120.0(4) . . ?
C8 C9 C10 120.1(4) . . ?
C14 C15 C16 121.3(4) . . ?
C37 C42 C41 119.1(4) . . ?
C15 C14 C13 118.9(4) . . ?
C40 C39 C38 121.2(4) . . ?
C11 C10 C9 119.9(4) . . ?
O12 C43 C40 113.2(4) . . ?
O11 C43 C40 123.3(5) . . ?
O11 C43 O12 123.1(5) . . ?
C42 C41 C40 120.8(4) . . ?
C29 C30 C31 119.8(4) . . ?
C29 C34 C33 119.0(5) . . ?
C31 C32 C33 118.2(4) . . ?
C31 C32 C35 124.3(6) . . ?
C33 C32 C35 117.5(6) . . ?
C35 O14 C36 106.9(7) . . ?
C32 C31 C30 121.2(5) . . ?
C32 C33 C34 121.1(5) . . ?
O13 C35 C32 126.6(8) . . ?
O13 C35 O14 119.2(6) . . ?
O14 C35 C32 114.2(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 O3 1.574(2) . ?
P2 O4 1.579(3) . ?
P2 N2 1.577(3) . ?
P2 N1 1.572(3) . ?
P1 O2 1.583(2) . ?
P1 O1 1.578(2) . ?
P1 N3 1.577(3) . ?
P1 N1 1.571(3) . ?
P3 O5 1.580(2) . ?
P3 O6 1.576(2) . ?
P3 N3 1.576(3) . ?
P3 N2 1.576(3) . ?
O2 C1 1.404(4) . ?
O5 C13 1.396(4) . ?
O1 C12 1.412(4) . ?
O3 C21 1.402(4) . ?
O4 C37 1.402(4) . ?
O6 C29 1.397(4) . ?
O9 C27 1.324(5) . ?
O9 C28 1.441(5) . ?
O8 C19 1.323(5) . ?
O8 C20 1.438(5) . ?
O10 C27 1.194(5) . ?
O7 C19 1.198(5) . ?
C37 C38 1.370(5) . ?
C37 C42 1.362(5) . ?
C7 C6 1.476(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.404(5) . ?
C1 C6 1.388(5) . ?
C1 C2 1.380(5) . ?
C13 C18 1.364(5) . ?
C13 C14 1.377(5) . ?
C6 C5 1.399(5) . ?
C12 C11 1.378(5) . ?
C24 C27 1.483(5) . ?
C24 C23 1.392(5) . ?
C24 C25 1.381(5) . ?
C21 C26 1.366(5) . ?
C21 C22 1.373(5) . ?
C29 C30 1.347(6) . ?
C29 C34 1.360(6) . ?
C11 C10 1.375(6) . ?
C2 C3 1.381(5) . ?
C18 C17 1.372(5) . ?
C16 C19 1.478(5) . ?
C16 C17 1.383(5) . ?
C16 C15 1.390(6) . ?
C40 C39 1.374(6) . ?
C40 C43 1.480(6) . ?
C40 C41 1.385(6) . ?
O12 C43 1.307(6) . ?
O12 C44 1.430(6) . ?
C23 C22 1.380(5) . ?
C5 C4 1.366(6) . ?
C25 C26 1.371(5) . ?
C8 C9 1.366(6) . ?
C38 C39 1.376(6) . ?
C4 C3 1.362(6) . ?
C9 C10 1.385(6) . ?
C15 C14 1.369(6) . ?
C42 C41 1.369(6) . ?
O11 C43 1.175(6) . ?
C30 C31 1.371(6) . ?
C34 C33 1.378(7) . ?
C32 C31 1.358(7) . ?
C32 C33 1.368(8) . ?
C32 C35 1.472(8) . ?
O13 C35 1.173(9) . ?
O14 C35 1.248(9) . ?
O14 C36 1.464(7) . ?
