#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:56:13 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704509.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_7704509
loop_
_publ_author_name
'Suter, Riccardo'
'Wagner, Mona'
'Querci, Lorenzo'
'Conti, Riccardo'
'Benkő, Zoltán'
'Grützmacher, Hansjörg'
_publ_section_title
;
 1,3,4-Azadiphospholides as building blocks for scorpionate and bidentate
 ligands in multinuclear complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8201
_journal_page_last               8208
_journal_paper_doi               10.1039/d0dt01864c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C18 H12 N3 O4 P7'
_chemical_formula_sum            'C18 H12 N3 O4 P7'
_chemical_formula_weight         551.10
_chemical_melting_point          413
_chemical_name_systematic
'tris([1,3,4]azadiphospholo[1,2-a]pyridin-3-yl) phosphate'
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-21 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.956(4)
_cell_angle_beta                 104.532(3)
_cell_angle_gamma                93.858(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6804(3)
_cell_length_b                   11.7969(5)
_cell_length_c                   12.7633(5)
_cell_measurement_reflns_used    5229
_cell_measurement_temperature    105(1)
_cell_measurement_theta_max      29.4860
_cell_measurement_theta_min      3.1420
_cell_volume                     1144.81(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(1)
_diffrn_detector                 'Oxford Diffraction Sapphire 3'
_diffrn_detector_area_resol_mean 8.26
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00    8.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00    8.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   15.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   94.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592   38.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   42.00   90.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592  179.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega    2.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592   57.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega  -46.00   48.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592  -38.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega  -98.00  -32.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  179.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592   57.0000  -60.0000 90
;
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_UB_11      0.0813507000
_diffrn_orient_matrix_UB_12      0.0284600000
_diffrn_orient_matrix_UB_13      0.0348217000
_diffrn_orient_matrix_UB_21      0.0042603000
_diffrn_orient_matrix_UB_22      -0.0456469000
_diffrn_orient_matrix_UB_23      0.0233982000
_diffrn_orient_matrix_UB_31      0.0272550000
_diffrn_orient_matrix_UB_32      -0.0390092000
_diffrn_orient_matrix_UB_33      -0.0474045000
_diffrn_radiation_monochromator  'focusing graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            12458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.825
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0589
_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)+(0.0265P)²+1.6761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4093
_reflns_number_total             4678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01864c2.cif
_cod_data_source_block           mw26
_cod_depositor_comments
'Adding full bibliography for 7704506--7704517.cif.'
_cod_original_cell_volume        1144.80(9)
_cod_database_code               7704509
_chemical_oxdiff_formula         'P7 C50 H50 N2 O4'
_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.
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O00E)
3. Others
 Sof(O0)=Sof(O00E)=Sof(O00K)=Sof(O00N)=Sof(P0)=1-FVAR(1)
 Sof(P1)=Sof(O3)=Sof(O2)=Sof(O4)=Sof(O1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C15(H15), C4(H4), C10(H10), C9(H9), C17(H17),
 C11(H11), C3(H3), C18(H18), C16(H16)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
P7 P 0.72437(11) 0.15271(9) 0.01943(8) 0.0266(2) Uani 1 1 d . . . . .
P6 P 0.51834(12) 0.23545(9) 0.03161(8) 0.0268(2) Uani 1 1 d . . . . .
P3 P 0.13138(12) 0.19534(9) 0.55036(8) 0.0312(2) Uani 1 1 d . . . . .
P4 P 0.46189(12) 0.56763(11) 0.21078(9) 0.0394(3) Uani 1 1 d . . . . .
P5 P 0.37682(13) 0.73533(10) 0.22396(10) 0.0430(3) Uani 1 1 d . . . . .
P2 P 0.26440(15) 0.18632(13) 0.43121(10) 0.0497(3) Uani 1 1 d . . . . .
P1 P 0.30548(19) 0.31534(16) 0.24511(16) 0.0182(4) Uani 0.652(3) 1 d . . P A 2
O3 O 0.231(11) 0.356(8) 0.135(7) 0.0331(7) Uani 0.652(3) 1 d . . P A 2
N2 N 0.1384(3) 0.5406(2) 0.1571(2) 0.0185(5) Uani 1 1 d . . . . .
N3 N 0.5954(3) 0.1232(2) 0.1799(2) 0.0222(6) Uani 1 1 d . . . . .
N1 N 0.0151(3) 0.3065(3) 0.4061(2) 0.0230(6) Uani 1 1 d . . . . .
O2 O 0.1398(5) 0.2747(4) 0.2619(4) 0.0214(10) Uani 0.652(3) 1 d . . P A 2
C14 C 0.7189(4) 0.0978(3) 0.1274(3) 0.0199(7) Uani 1 1 d . . . . .
C7 C 0.2711(4) 0.4841(3) 0.1679(3) 0.0229(7) Uani 1 1 d . . . . .
C12 C 0.1744(4) 0.6672(3) 0.1810(3) 0.0240(7) Uani 1 1 d . . . . .
C5 C -0.2101(4) 0.4094(3) 0.4037(3) 0.0224(7) Uani 1 1 d . . . . .
H5 H -0.2771 0.4549 0.3736 0.027 Uiso 1 1 calc R . . . .
C6 C -0.0864(4) 0.3736(3) 0.3613(3) 0.0207(7) Uani 1 1 d . . . . .
H6 H -0.0686 0.3939 0.3013 0.025 Uiso 1 1 calc R . . . .
O4 O 0.3429(4) 0.1834(3) 0.1711(3) 0.0211(8) Uani 0.652(3) 1 d . . P A 2
C2 C -0.0056(4) 0.2768(3) 0.4980(3) 0.0225(7) Uani 1 1 d . . . . .
C8 C -0.0204(4) 0.4800(3) 0.1245(3) 0.0204(7) Uani 1 1 d . . . . .
H8 H -0.0419 0.3954 0.1080 0.025 Uiso 1 1 calc R . . . .
O1 O 0.4311(4) 0.4002(3) 0.3515(3) 0.0233(8) Uani 0.652(3) 1 d . . P A 2
C15 C 0.8308(4) 0.0310(3) 0.1677(3) 0.0273(8) Uani 1 1 d . . . . .
H15 H 0.9150 0.0125 0.1346 0.033 Uiso 1 1 calc R . . . .
C4 C -0.2387(4) 0.3781(3) 0.4942(3) 0.0265(7) Uani 1 1 d . . . . .
H4 H -0.3261 0.4009 0.5223 0.032 Uiso 1 1 calc R . . . .
C10 C -0.1127(4) 0.6705(3) 0.1391(3) 0.0299(8) Uani 1 1 d . . . . .
H10 H -0.1977 0.7139 0.1335 0.036 Uiso 1 1 calc R . . . .
C9 C -0.1435(4) 0.5434(3) 0.1168(3) 0.0263(7) Uani 1 1 d . . . . .
H9 H -0.2493 0.5027 0.0966 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6892(4) 0.0181(3) 0.3020(3) 0.0256(7) Uani 1 1 d . . . . .
H17 H 0.6791 -0.0087 0.3599 0.031 Uiso 1 1 calc R . . . .
C11 C 0.0418(5) 0.7293(3) 0.1689(3) 0.0295(8) Uani 1 1 d . . . . .
H11 H 0.0611 0.8129 0.1819 0.035 Uiso 1 1 calc R . . . .
C3 C -0.1383(4) 0.3147(3) 0.5397(3) 0.0250(7) Uani 1 1 d . . . . .
H3 H -0.1570 0.2955 0.6000 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5805(4) 0.0801(3) 0.2654(3) 0.0307(8) Uani 1 1 d . . . . .
H18 H 0.4943 0.0947 0.2968 0.037 Uiso 1 1 calc R . . . .
C16 C 0.8188(4) -0.0070(3) 0.2540(3) 0.0252(7) Uani 1 1 d . . . . .
H16 H 0.8953 -0.0491 0.2806 0.030 Uiso 1 1 calc R . . . .
C13 C 0.4923(5) 0.1890(4) 0.1386(3) 0.0378(10) Uani 1 1 d . . . . .
C1 C 0.1422(5) 0.2638(4) 0.3668(3) 0.0374(10) Uani 1 1 d . . . . .
O0 O 0.1915(10) 0.3351(7) 0.2990(7) 0.0181(17) Uani 0.348(3) 1 d . . P A -2
O00E O 0.23(2) 0.357(14) 0.135(13) 0.0331(7) Uani 0.348(3) 1 d . . P A -2
O00K O 0.4236(8) 0.2674(6) 0.2316(6) 0.0194(15) Uani 0.348(3) 1 d . . P A -2
O00N O 0.1455(7) 0.1290(5) 0.1077(5) 0.0214(15) Uani 0.348(3) 1 d . . P A -2
P0 P 0.2341(4) 0.2537(3) 0.1806(3) 0.0164(8) Uani 0.348(3) 1 d . . P A -2
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
C14 P7 P6 94.28(11) . . ?
C13 P6 P7 92.64(12) . . ?
C2 P3 P2 94.08(11) . . ?
C7 P4 P5 93.06(12) . . ?
C12 P5 P4 94.01(12) . . ?
C1 P2 P3 93.06(12) . . ?
O3 P1 O00E 0(7) . . ?
O2 P1 O3 98(3) . . ?
O2 P1 O4 100.8(3) . . ?
O2 P1 O00E 98(6) . . ?
O4 P1 O3 99(3) . . ?
O4 P1 O00E 100(5) . . ?
O1 P1 O3 121(3) . . ?
O1 P1 O2 116.7(2) . . ?
O1 P1 O4 117.5(2) . . ?
O1 P1 O00E 120(5) . . ?
O0 P1 O3 101(3) . . ?
O0 P1 O2 27.0(3) . . ?
O0 P1 O4 126.0(4) . . ?
O0 P1 O1 93.1(4) . . ?
O0 P1 O00E 101(6) . . ?
P0 P1 O3 66(3) . . ?
P0 P1 O2 64.2(2) . . ?
P0 P1 O4 55.1(2) . . ?
P0 P1 O1 171.8(2) . . ?
P0 P1 O0 89.5(4) . . ?
P0 P1 O00E 67(5) . . ?
C7 O3 P1 113(4) . . ?
C7 O3 P0 145(6) . . ?
P0 O3 P1 32(2) . . ?
C7 N2 C12 114.5(3) . . ?
C7 N2 C8 124.3(3) . . ?
C8 N2 C12 121.2(3) . . ?
C14 N3 C18 120.9(3) . . ?
C13 N3 C14 114.4(3) . . ?
C13 N3 C18 124.6(3) . . ?
C6 N1 C2 121.4(3) . . ?
C1 N1 C6 124.7(3) . . ?
C1 N1 C2 113.9(3) . . ?
C1 O2 P1 118.6(3) . . ?
C1 O2 P0 139.9(4) . . ?
O0 O2 P1 56.6(8) . . ?
O0 O2 C1 86.9(8) . . ?
O0 O2 P0 88.9(9) . . ?
P0 O2 P1 34.30(15) . . ?
N3 C14 P7 117.4(2) . . ?
N3 C14 C15 116.9(3) . . ?
C15 C14 P7 125.6(2) . . ?
O3 C7 P4 126(4) . . ?
N2 C7 P4 120.7(2) . . ?
N2 C7 O3 113(4) . . ?
N2 C7 O00E 113(7) . . ?
O00E C7 P4 126(7) . . ?
O00E C7 O3 0(10) . . ?
N2 C12 P5 117.7(2) . . ?
N2 C12 C11 116.8(3) . . ?
C11 C12 P5 125.5(3) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
N1 C6 H6 119.7 . . ?
C5 C6 N1 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C13 O4 P1 114.5(3) . . ?
O00K O4 P1 50.6(4) . . ?
O00K O4 C13 70.0(4) . . ?
O00K O4 P0 84.0(4) . . ?
P0 O4 P1 34.66(17) . . ?
P0 O4 C13 133.1(3) . . ?
N1 C2 P3 117.8(2) . . ?
N1 C2 C3 116.5(3) . . ?
C3 C2 P3 125.7(2) . . ?
N2 C8 H8 119.9 . . ?
C9 C8 N2 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
P1 O1 O00K 45.0(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.5(3) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
N3 C18 H18 119.8 . . ?
C17 C18 N3 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N3 C13 P6 121.2(2) . . ?
N3 C13 O4 111.8(3) . . ?
N3 C13 O00K 111.3(3) . . ?
O4 C13 P6 125.0(3) . . ?
O4 C13 O00K 41.9(3) . . ?
O00K C13 P6 120.1(3) . . ?
N1 C1 P2 121.1(2) . . ?
N1 C1 O2 111.7(3) . . ?
N1 C1 O0 110.2(4) . . ?
O2 C1 P2 126.4(3) . . ?
O2 C1 O0 28.1(3) . . ?
O0 C1 P2 124.9(4) . . ?
P1 O0 C1 126.6(6) . . ?
P1 O0 P0 34.3(2) . . ?
O2 O0 P1 96.3(9) . . ?
O2 O0 C1 65.0(8) . . ?
O2 O0 P0 64.2(8) . . ?
C1 O0 P0 116.3(5) . . ?
C7 O00E P1 114(8) . . ?
C7 O00E P0 145(10) . . ?
P0 O00E P1 32(4) . . ?
O4 O00K O1 139.6(5) . . ?
O4 O00K C13 68.1(4) . . ?
O4 O00K P0 54.6(4) . . ?
C13 O00K O1 152.2(5) . . ?
C13 O00K P0 111.5(5) . . ?
P0 O00K O1 91.0(3) . . ?
P1 P0 O3 81(2) . . ?
P1 P0 O2 81.5(3) . . ?
P1 P0 O4 90.2(3) . . ?
P1 P0 O0 56.2(4) . . ?
P1 P0 O00E 81(5) . . ?
P1 P0 O00K 50.3(3) . . ?
P1 P0 O00N 156.0(4) . . ?
O3 P0 O0 95(3) . . ?
O3 P0 O00E 0(8) . . ?
O3 P0 O00K 99(3) . . ?
O2 P0 O3 110(4) . . ?
O2 P0 O0 26.9(2) . . ?
O2 P0 O00E 110(7) . . ?
O2 P0 O00K 118.2(4) . . ?
O4 P0 O3 121(4) . . ?
O4 P0 O2 125.8(3) . . ?
O4 P0 O0 127.1(4) . . ?
O4 P0 O00E 121(7) . . ?
O4 P0 O00K 41.4(3) . . ?
O4 P0 O00N 74.9(3) . . ?
O00E P0 O0 95(6) . . ?
O00E P0 O00K 99(6) . . ?
O00K P0 O0 100.8(4) . . ?
O00N P0 O3 122(2) . . ?
O00N P0 O2 92.0(4) . . ?
O00N P0 O0 118.9(4) . . ?
O00N P0 O00E 123(5) . . ?
O00N P0 O00K 116.1(4) . . ?
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
P7 P6 2.1050(12) . ?
P7 C14 1.746(3) . ?
P6 C13 1.715(3) . ?
P3 P2 2.1045(13) . ?
P3 C2 1.743(3) . ?
P4 P5 2.1181(16) . ?
P4 C7 1.708(4) . ?
P5 C12 1.737(4) . ?
P2 C1 1.708(4) . ?
P1 O3 1.66(10) . ?
P1 O2 1.577(4) . ?
P1 O4 1.580(4) . ?
P1 O1 1.444(4) . ?
P1 O0 1.325(8) . ?
P1 O00E 1.66(19) . ?
P1 P0 0.899(3) . ?
O3 C7 1.39(9) . ?
O3 P0 1.53(10) . ?
N2 C7 1.374(4) . ?
N2 C12 1.398(4) . ?
N2 C8 1.390(4) . ?
N3 C14 1.391(4) . ?
N3 C18 1.401(4) . ?
N3 C13 1.362(4) . ?
N1 C6 1.387(4) . ?
N1 C2 1.397(4) . ?
N1 C1 1.371(4) . ?
O2 C1 1.389(5) . ?
O2 O0 0.721(6) . ?
O2 P0 1.436(5) . ?
C14 C15 1.413(4) . ?
C7 O00E 1.38(16) . ?
C12 C11 1.414(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.342(4) . ?
C5 C4 1.413(4) . ?
C6 H6 0.9300 . ?
O4 C13 1.462(5) . ?
O4 O00K 1.052(7) . ?
O4 P0 1.296(4) . ?
C2 C3 1.414(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.350(4) . ?
O1 O00K 1.694(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.352(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.406(5) . ?
C10 C11 1.355(5) . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.334(5) . ?
C17 C16 1.407(4) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?
C13 O00K 1.480(6) . ?
C1 O0 1.530(8) . ?
O0 P0 1.594(8) . ?
O00E P0 1.5(2) . ?
O00K P0 1.581(7) . ?
O00N P0 1.429(7) . ?
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
P7 P6 C13 N3 0.4(4) . . . . ?
P7 P6 C13 O4 -162.2(4) . . . . ?
P7 P6 C13 O00K 147.8(4) . . . . ?
P7 C14 C15 C16 179.1(3) . . . . ?
P6 P7 C14 N3 0.1(2) . . . . ?
P6 P7 C14 C15 -178.9(3) . . . . ?
P6 C13 O00K O4 110.3(4) . . . . ?
P6 C13 O00K O1 -65.4(11) . . . . ?
P6 C13 O00K P0 76.3(5) . . . . ?
P3 P2 C1 N1 1.6(4) . . . . ?
P3 P2 C1 O2 -167.8(4) . . . . ?
P3 P2 C1 O0 157.4(5) . . . . ?
P3 C2 C3 C4 179.8(3) . . . . ?
P4 P5 C12 N2 1.1(2) . . . . ?
P4 P5 C12 C11 -179.5(3) . . . . ?
P4 C7 O00E P1 64(14) . . . . ?
P4 C7 O00E P0 73(25) . . . . ?
P5 P4 C7 O3 176(5) . . . . ?
P5 P4 C7 N2 -0.6(2) . . . . ?
P5 P4 C7 O00E 176(9) . . . . ?
P5 C12 C11 C10 -177.5(3) . . . . ?
P2 P3 C2 N1 -0.3(3) . . . . ?
P2 P3 C2 C3 178.9(3) . . . . ?
P2 C1 O0 P1 24.6(10) . . . . ?
P2 C1 O0 O2 103.4(9) . . . . ?
P2 C1 O0 P0 63.2(7) . . . . ?
P1 O3 C7 P4 64(7) . . . . ?
P1 O3 C7 N2 -119(5) . . . . ?
P1 O3 C7 O00E -10(100) . . . . ?
P1 O3 P0 O2 77.5(13) . . . . ?
P1 O3 P0 O4 -84.9(17) . . . . ?
P1 O3 P0 O0 54.7(9) . . . . ?
P1 O3 P0 O00E 16(100) . . . . ?
P1 O3 P0 O00K -47.2(10) . . . . ?
P1 O3 P0 O00N -176.3(18) . . . . ?
P1 O2 C1 P2 -48.4(6) . . . . ?
P1 O2 C1 N1 141.3(3) . . . . ?
P1 O2 C1 O0 48.9(7) . . . . ?
P1 O2 O0 C1 -127.6(4) . . . . ?
P1 O2 O0 P0 12.5(5) . . . . ?
P1 O2 P0 O3 -77(3) . . . . ?
P1 O2 P0 O4 84.1(5) . . . . ?
P1 O2 P0 O0 -18.6(8) . . . . ?
P1 O2 P0 O00E -77(5) . . . . ?
P1 O2 P0 O00K 35.5(4) . . . . ?
P1 O2 P0 O00N 156.8(4) . . . . ?
P1 O4 C13 P6 -73.2(4) . . . . ?
P1 O4 C13 N3 122.7(3) . . . . ?
P1 O4 C13 O00K 24.7(4) . . . . ?
P1 O4 O00K O1 26.3(5) . . . . ?
P1 O4 O00K C13 -150.6(4) . . . . ?
P1 O4 O00K P0 -10.2(3) . . . . ?
P1 O4 P0 O3 80(3) . . . . ?
P1 O4 P0 O2 -79.6(5) . . . . ?
P1 O4 P0 O0 -46.0(5) . . . . ?
P1 O4 P0 O00E 80(5) . . . . ?
P1 O4 P0 O00K 13.9(4) . . . . ?
P1 O4 P0 O00N -161.0(3) . . . . ?
P1 O1 O00K O4 -32.1(7) . . . . ?
P1 O1 O00K C13 141.8(11) . . . . ?
P1 O1 O00K P0 -3.02(13) . . . . ?
P1 O0 P0 O3 -76(3) . . . . ?
P1 O0 P0 O2 157.6(10) . . . . ?
P1 O0 P0 O4 60.0(5) . . . . ?
P1 O0 P0 O00E -76(6) . . . . ?
P1 O0 P0 O00K 24.3(4) . . . . ?
P1 O0 P0 O00N 152.5(4) . . . . ?
P1 O00E P0 O3 -164(100) . . . . ?
P1 O00E P0 O2 77(2) . . . . ?
P1 O00E P0 O4 -85(3) . . . . ?
P1 O00E P0 O0 54.7(15) . . . . ?
P1 O00E P0 O00K -47.1(19) . . . . ?
P1 O00E P0 O00N -176(3) . . . . ?
O3 P1 O2 C1 -163(3) . . . . ?
O3 P1 O2 O0 -99(3) . . . . ?
O3 P1 O2 P0 59(3) . . . . ?
O3 P1 O4 C13 79(3) . . . . ?
O3 P1 O4 O00K 110(3) . . . . ?
O3 P1 O4 P0 -52(3) . . . . ?
O3 P1 O1 O00K -107(4) . . . . ?
O3 P1 O0 O2 86(3) . . . . ?
O3 P1 O0 C1 149(3) . . . . ?
O3 P1 O0 P0 66(3) . . . . ?
O3 P1 O00E C7 -178(100) . . . . ?
O3 P1 O00E P0 12(100) . . . . ?
O3 P1 P0 O2 -112(4) . . . . ?
O3 P1 P0 O4 122(4) . . . . ?
O3 P1 P0 O0 -102(4) . . . . ?
O3 P1 P0 O00E 0(11) . . . . ?
O3 P1 P0 O00K 110(4) . . . . ?
O3 P1 P0 O00N 172(4) . . . . ?
O3 C7 O00E P1 170(100) . . . . ?
O3 C7 O00E P0 179(100) . . . . ?
N2 C7 O00E P1 -119(9) . . . . ?
N2 C7 O00E P0 -110(21) . . . . ?
N2 C12 C11 C10 1.9(5) . . . . ?
N2 C8 C9 C10 1.3(4) . . . . ?
N3 C14 C15 C16 0.1(5) . . . . ?
N3 C13 O00K O4 -99.3(5) . . . . ?
N3 C13 O00K O1 85.0(10) . . . . ?
N3 C13 O00K P0 -133.3(4) . . . . ?
N1 C2 C3 C4 -1.0(5) . . . . ?
N1 C1 O0 P1 -177.3(6) . . . . ?
N1 C1 O0 O2 -98.5(8) . . . . ?
N1 C1 O0 P0 -138.7(5) . . . . ?
O2 P1 O3 C7 113(6) . . . . ?
O2 P1 O3 P0 -57.4(17) . . . . ?
O2 P1 O4 C13 179.1(3) . . . . ?
O2 P1 O4 O00K -150.4(5) . . . . ?
O2 P1 O4 P0 47.7(3) . . . . ?
O2 P1 O1 O00K 135.0(4) . . . . ?
O2 P1 O0 C1 63.5(8) . . . . ?
O2 P1 O0 P0 -20.2(9) . . . . ?
O2 P1 O00E C7 113(11) . . . . ?
O2 P1 O00E P0 -57(3) . . . . ?
O2 P1 P0 O3 112(4) . . . . ?
O2 P1 P0 O4 -126.3(3) . . . . ?
O2 P1 P0 O0 10.0(4) . . . . ?
O2 P1 P0 O00E 112(7) . . . . ?
O2 P1 P0 O00K -138.2(3) . . . . ?
O2 P1 P0 O00N -75.6(8) . . . . ?
O2 C1 O0 P1 -78.8(9) . . . . ?
O2 C1 O0 P0 -40.1(6) . . . . ?
O2 O0 P0 P1 -157.6(10) . . . . ?
O2 O0 P0 O3 126(3) . . . . ?
O2 O0 P0 O4 -97.6(9) . . . . ?
O2 O0 P0 O00E 126(6) . . . . ?
O2 O0 P0 O00K -133.3(8) . . . . ?
O2 O0 P0 O00N -5.2(10) . . . . ?
C14 N3 C18 C17 2.9(5) . . . . ?
C14 N3 C13 P6 -0.4(5) . . . . ?
C14 N3 C13 O4 164.3(3) . . . . ?
C14 N3 C13 O00K -150.5(4) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C7 O3 P0 P1 -16(12) . . . . ?
C7 O3 P0 O2 62(13) . . . . ?
C7 O3 P0 O4 -101(12) . . . . ?
C7 O3 P0 O0 39(12) . . . . ?
C7 O3 P0 O00E 0(100) . . . . ?
C7 O3 P0 O00K -63(12) . . . . ?
C7 O3 P0 O00N 168(10) . . . . ?
C7 N2 C12 P5 -1.7(3) . . . . ?
C7 N2 C12 C11 178.8(3) . . . . ?
C7 N2 C8 C9 179.6(3) . . . . ?
C7 O00E P0 P1 -16(22) . . . . ?
C7 O00E P0 O3 -180(100) . . . . ?
C7 O00E P0 O2 62(24) . . . . ?
C7 O00E P0 O4 -100(23) . . . . ?
C7 O00E P0 O0 39(23) . . . . ?
C7 O00E P0 O00K -63(23) . . . . ?
C7 O00E P0 O00N 168(19) . . . . ?
C12 N2 C7 P4 1.4(4) . . . . ?
C12 N2 C7 O3 -175(4) . . . . ?
C12 N2 C7 O00E -176(8) . . . . ?
C12 N2 C8 C9 -0.8(4) . . . . ?
C5 C4 C3 C2 -0.9(5) . . . . ?
C6 N1 C2 P3 -178.5(2) . . . . ?
C6 N1 C2 C3 2.2(5) . . . . ?
C6 N1 C1 P2 177.8(3) . . . . ?
C6 N1 C1 O2 -11.4(6) . . . . ?
C6 N1 C1 O0 18.7(6) . . . . ?
C6 C5 C4 C3 1.7(5) . . . . ?
O4 P1 O3 C7 -145(5) . . . . ?
O4 P1 O3 P0 45(2) . . . . ?
O4 P1 O2 C1 95.9(4) . . . . ?
O4 P1 O2 O0 160.2(9) . . . . ?
O4 P1 O2 P0 -42.3(2) . . . . ?
O4 P1 O1 O00K 15.0(3) . . . . ?
O4 P1 O0 O2 -24.3(11) . . . . ?
O4 P1 O0 C1 39.2(9) . . . . ?
O4 P1 O0 P0 -44.5(4) . . . . ?
O4 P1 O00E C7 -145(10) . . . . ?
O4 P1 O00E P0 45(4) . . . . ?
O4 P1 P0 O3 -122(4) . . . . ?
O4 P1 P0 O2 126.3(3) . . . . ?
O4 P1 P0 O0 136.3(4) . . . . ?
O4 P1 P0 O00E -122(7) . . . . ?
O4 P1 P0 O00K -12.0(3) . . . . ?
O4 P1 P0 O00N 50.7(8) . . . . ?
O4 C13 O00K O1 -175.7(12) . . . . ?
O4 C13 O00K P0 -34.0(3) . . . . ?
O4 O00K P0 P1 161.7(5) . . . . ?
O4 O00K P0 O3 -128(3) . . . . ?
O4 O00K P0 O2 113.4(4) . . . . ?
O4 O00K P0 O0 135.3(4) . . . . ?
O4 O00K P0 O00E -128(6) . . . . ?
O4 O00K P0 O00N 5.4(5) . . . . ?
C2 N1 C6 C5 -1.5(5) . . . . ?
C2 N1 C1 P2 -2.0(5) . . . . ?
C2 N1 C1 O2 168.8(3) . . . . ?
C2 N1 C1 O0 -161.1(4) . . . . ?
C8 N2 C7 P4 -179.0(2) . . . . ?
C8 N2 C7 O3 4(4) . . . . ?
C8 N2 C7 O00E 4(8) . . . . ?
C8 N2 C12 P5 178.7(2) . . . . ?
C8 N2 C12 C11 -0.7(4) . . . . ?
O1 P1 O3 C7 -15(8) . . . . ?
O1 P1 O3 P0 175.1(6) . . . . ?
O1 P1 O2 C1 -32.7(5) . . . . ?
O1 P1 O2 O0 31.6(10) . . . . ?
O1 P1 O2 P0 -170.9(3) . . . . ?
O1 P1 O4 C13 -52.9(3) . . . . ?
O1 P1 O4 O00K -22.4(5) . . . . ?
O1 P1 O4 P0 175.7(3) . . . . ?
O1 P1 O0 O2 -152.0(8) . . . . ?
O1 P1 O0 C1 -88.5(7) . . . . ?
O1 P1 O0 P0 -172.2(2) . . . . ?
O1 P1 O00E C7 -15(15) . . . . ?
O1 P1 O00E P0 175.1(10) . . . . ?
O1 O00K P0 P1 4.5(2) . . . . ?
O1 O00K P0 O3 75(3) . . . . ?
O1 O00K P0 O2 -43.9(5) . . . . ?
O1 O00K P0 O4 -157.3(5) . . . . ?
O1 O00K P0 O0 -22.0(4) . . . . ?
O1 O00K P0 O00E 75(6) . . . . ?
O1 O00K P0 O00N -151.9(4) . . . . ?
C4 C5 C6 N1 -0.5(5) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C11 C10 C9 C8 -0.2(5) . . . . ?
C18 N3 C14 P7 178.6(3) . . . . ?
C18 N3 C14 C15 -2.3(5) . . . . ?
C18 N3 C13 P6 -178.8(3) . . . . ?
C18 N3 C13 O4 -14.0(5) . . . . ?
C18 N3 C13 O00K 31.2(6) . . . . ?
C18 C17 C16 C15 -1.0(5) . . . . ?
C16 C17 C18 N3 -1.2(6) . . . . ?
C13 N3 C14 P7 0.2(4) . . . . ?
C13 N3 C14 C15 179.3(3) . . . . ?
C13 N3 C18 C17 -178.8(4) . . . . ?
C13 O4 O00K O1 176.9(8) . . . . ?
C13 O4 O00K P0 140.3(3) . . . . ?
C13 O4 P0 P1 -69.2(5) . . . . ?
C13 O4 P0 O3 11(3) . . . . ?
C13 O4 P0 O2 -148.8(4) . . . . ?
C13 O4 P0 O0 -115.2(5) . . . . ?
C13 O4 P0 O00E 11(5) . . . . ?
C13 O4 P0 O00K -55.2(5) . . . . ?
C13 O4 P0 O00N 129.8(5) . . . . ?
C13 O00K P0 P1 -158.7(6) . . . . ?
C13 O00K P0 O3 -88(3) . . . . ?
C13 O00K P0 O2 152.9(4) . . . . ?
C13 O00K P0 O4 39.5(4) . . . . ?
C13 O00K P0 O0 174.8(4) . . . . ?
C13 O00K P0 O00E -88(6) . . . . ?
C13 O00K P0 O00N 45.0(5) . . . . ?
C1 N1 C6 C5 178.7(3) . . . . ?
C1 N1 C2 P3 1.3(4) . . . . ?
C1 N1 C2 C3 -178.0(3) . . . . ?
C1 O2 O0 P1 127.6(4) . . . . ?
C1 O2 O0 P0 140.1(3) . . . . ?
C1 O2 P0 P1 -65.1(7) . . . . ?
C1 O2 P0 O3 -143(3) . . . . ?
C1 O2 P0 O4 18.9(10) . . . . ?
C1 O2 P0 O0 -83.8(10) . . . . ?
C1 O2 P0 O00E -142(5) . . . . ?
C1 O2 P0 O00K -29.6(9) . . . . ?
C1 O2 P0 O00N 91.7(7) . . . . ?
C1 O0 P0 P1 -117.2(6) . . . . ?
C1 O0 P0 O3 167(3) . . . . ?
C1 O0 P0 O2 40.5(6) . . . . ?
C1 O0 P0 O4 -57.2(8) . . . . ?
C1 O0 P0 O00E 167(6) . . . . ?
C1 O0 P0 O00K -92.8(6) . . . . ?
C1 O0 P0 O00N 35.3(8) . . . . ?
O0 P1 O3 C7 86(6) . . . . ?
O0 P1 O3 P0 -84.6(16) . . . . ?
O0 P1 O2 C1 -64.3(9) . . . . ?
O0 P1 O2 P0 157.5(10) . . . . ?
O0 P1 O4 C13 -169.9(5) . . . . ?
O0 P1 O4 O00K -139.4(6) . . . . ?
O0 P1 O4 P0 58.7(5) . . . . ?
O0 P1 O1 O00K 148.8(4) . . . . ?
O0 P1 O00E C7 86(11) . . . . ?
O0 P1 O00E P0 -85(3) . . . . ?
O0 P1 P0 O3 102(4) . . . . ?
O0 P1 P0 O2 -10.0(4) . . . . ?
O0 P1 P0 O4 -136.3(4) . . . . ?
O0 P1 P0 O00E 102(7) . . . . ?
O0 P1 P0 O00K -148.2(4) . . . . ?
O0 P1 P0 O00N -85.6(9) . . . . ?
O0 O2 C1 P2 -97.3(9) . . . . ?
O0 O2 C1 N1 92.5(9) . . . . ?
O0 O2 P0 P1 18.6(8) . . . . ?
O0 O2 P0 O3 -59(3) . . . . ?
O0 O2 P0 O4 102.7(9) . . . . ?
O0 O2 P0 O00E -59(5) . . . . ?
O0 O2 P0 O00K 54.2(9) . . . . ?
O0 O2 P0 O00N 175.5(9) . . . . ?
O00E P1 O3 C7 2(100) . . . . ?
O00E P1 O3 P0 -168(100) . . . . ?
O00E P1 O2 C1 -163(5) . . . . ?
O00E P1 O2 O0 -98(5) . . . . ?
O00E P1 O2 P0 59(5) . . . . ?
O00E P1 O4 C13 79(6) . . . . ?
O00E P1 O4 O00K 110(6) . . . . ?
O00E P1 O4 P0 -52(6) . . . . ?
O00E P1 O1 O00K -107(7) . . . . ?
O00E P1 O0 O2 86(5) . . . . ?
O00E P1 O0 C1 150(5) . . . . ?
O00E P1 O0 P0 66(5) . . . . ?
O00E P1 P0 O3 0(11) . . . . ?
O00E P1 P0 O2 -112(7) . . . . ?
O00E P1 P0 O4 122(7) . . . . ?
O00E P1 P0 O0 -102(7) . . . . ?
O00E P1 P0 O00K 110(7) . . . . ?
O00E P1 P0 O00N 172(7) . . . . ?
O00K O4 C13 P6 -97.9(5) . . . . ?
O00K O4 C13 N3 98.1(5) . . . . ?
O00K O4 P0 P1 -13.9(4) . . . . ?
O00K O4 P0 O3 66(3) . . . . ?
O00K O4 P0 O2 -93.6(6) . . . . ?
O00K O4 P0 O0 -60.0(6) . . . . ?
O00K O4 P0 O00E 66(5) . . . . ?
O00K O4 P0 O00N -175.0(5) . . . . ?
P0 P1 O3 C7 170(7) . . . . ?
P0 P1 O2 C1 138.2(5) . . . . ?
P0 P1 O2 O0 -157.5(10) . . . . ?
P0 P1 O4 C13 131.4(4) . . . . ?
P0 P1 O4 O00K 161.9(5) . . . . ?
P0 P1 O0 O2 20.2(9) . . . . ?
P0 P1 O0 C1 83.6(7) . . . . ?
P0 P1 O00E C7 170(14) . . . . ?
P0 O3 C7 P4 73(13) . . . . ?
P0 O3 C7 N2 -110(11) . . . . ?
P0 O3 C7 O00E -1(100) . . . . ?
P0 O2 C1 P2 -12.8(9) . . . . ?
P0 O2 C1 N1 177.0(6) . . . . ?
P0 O2 C1 O0 84.5(10) . . . . ?
P0 O2 O0 P1 -12.5(5) . . . . ?
P0 O2 O0 C1 -140.1(3) . . . . ?
P0 O4 C13 P6 -37.5(7) . . . . ?
P0 O4 C13 N3 158.5(4) . . . . ?
P0 O4 C13 O00K 60.4(6) . . . . ?
P0 O4 O00K O1 36.6(8) . . . . ?
P0 O4 O00K C13 -140.3(3) . . . . ?
