#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/11/7151133.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_7151133
loop_
_publ_author_name
'Skarpos, Hanna'
'Osipov, Sergey N.'
'Vorob'eva, Daria V.'
'Odinets, Irina L.'
'Lork, Enno'
'Röschenthaler, Gerd-Volker'
_publ_section_title
;
 Synthesis of functionalized bisphosphonates via click chemistry.
;
_journal_issue                   15
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2361
_journal_page_last               2367
_journal_paper_doi               10.1039/b705510b
_journal_volume                  5
_journal_year                    2007
_chemical_formula_moiety         'C29 H40 N6 O6 P2'
_chemical_formula_sum            'C29 H40 N6 O6 P2'
_chemical_formula_weight         630.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.06(3)
_cell_angle_beta                 78.28(4)
_cell_angle_gamma                75.70(4)
_cell_formula_units_Z            2
_cell_length_a                   8.615(6)
_cell_length_b                   12.829(4)
_cell_length_c                   14.996(5)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.406
_cell_measurement_theta_min      2.127
_cell_volume                     1572.3(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Diamond, Crystal Impact'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6834
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        'random variation +/-2.0'
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1077P)²+0.4189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                3621
_reflns_number_total             5524
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b705510b.txt
_cod_data_source_block           hs4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1572.3(13)
_cod_database_code               7151133
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.15774(14) 0.06053(8) 0.34473(7) 0.0288(3) Uani 1 1 d . A .
O1 O 0.1878(4) 0.0480(2) 0.43721(19) 0.0385(7) Uani 1 1 d . . .
O2 O -0.0166(3) 0.1285(2) 0.33665(18) 0.0350(7) Uani 1 1 d D . .
C1 C -0.1516(6) 0.1461(5) 0.4101(4) 0.095(3) Uani 1 1 d D . .
H1A H -0.1145 0.1554 0.4669 0.057(4) Uiso 1 1 calc R . .
H1B H -0.1975 0.0821 0.4168 0.057(4) Uiso 1 1 calc R . .
C2 C -0.2793(5) 0.2407(4) 0.3975(4) 0.0570(14) Uani 1 1 d D . .
H2A H -0.2321 0.3030 0.3847 0.091(7) Uiso 1 1 calc R . .
H2B H -0.3645 0.2548 0.4529 0.091(7) Uiso 1 1 calc R . .
H2C H -0.3273 0.2277 0.3462 0.091(7) Uiso 1 1 calc R . .
O3 O 0.1762(4) -0.0495(2) 0.29348(19) 0.0394(8) Uani 1 1 d D . .
C3 C 0.0799(8) -0.1182(5) 0.3375(5) 0.033(2) Uani 0.50 1 d PD A 1
H3A H -0.0040 -0.1216 0.3021 0.057(4) Uiso 0.50 1 calc PR A 1
H3B H 0.0228 -0.0880 0.3987 0.057(4) Uiso 0.50 1 calc PR A 1
C4 C 0.1791(13) -0.2271(4) 0.3467(6) 0.044(3) Uani 0.50 1 d PD A 1
H4A H 0.2537 -0.2251 0.3877 0.091(7) Uiso 0.50 1 calc PR A 1
H4B H 0.2426 -0.2550 0.2868 0.091(7) Uiso 0.50 1 calc PR A 1
H4C H 0.1073 -0.2740 0.3719 0.091(7) Uiso 0.50 1 calc PR A 1
C30 C 0.2113(9) -0.1525(5) 0.3311(6) 0.039(2) Uani 0.50 1 d PD A 2
H30A H 0.2642 -0.1501 0.3834 0.057(4) Uiso 0.50 1 calc PR A 2
H30B H 0.2892 -0.2033 0.2849 0.057(4) Uiso 0.50 1 calc PR A 2
C40 C 0.0637(14) -0.1919(8) 0.3615(8) 0.060(3) Uani 0.50 1 d PD A 2
H40A H -0.0145 -0.1412 0.4065 0.091(7) Uiso 0.50 1 calc PR A 2
H40B H 0.0927 -0.2625 0.3893 0.091(7) Uiso 0.50 1 calc PR A 2
H40C H 0.0143 -0.1984 0.3092 0.091(7) Uiso 0.50 1 calc PR A 2
C9 C 0.2927(5) 0.1290(3) 0.2667(3) 0.0245(9) Uani 1 1 d . . .
P2 P 0.49210(14) 0.03467(8) 0.22714(8) 0.0322(3) Uani 1 1 d . A .
O4 O 0.5016(4) -0.0310(2) 0.1480(2) 0.0455(8) Uani 1 1 d . . .
O5 O 0.6121(4) 0.1102(3) 0.2130(2) 0.0494(9) Uani 1 1 d D . .
C5 C 0.7609(6) 0.0971(4) 0.1491(3) 0.0544(14) Uani 1 1 d D A .
H5A H 0.7494 0.0677 0.0913 0.057(4) Uiso 1 1 calc R . .
H5B H 0.8483 0.0449 0.1724 0.057(4) Uiso 1 1 calc R . .
C6 C 0.8074(7) 0.1992(4) 0.1319(3) 0.0654(17) Uani 1 1 d D . .
H6A H 0.7240 0.2497 0.1056 0.091(7) Uiso 1 1 calc R A .
H6B H 0.9129 0.1870 0.0892 0.091(7) Uiso 1 1 calc R . .
H6C H 0.8166 0.2292 0.1893 0.091(7) Uiso 1 1 calc R . .
O6 O 0.5285(6) -0.0309(4) 0.3104(3) 0.0952(18) Uani 1 1 d D . .
C7 C 0.6085(13) -0.1341(5) 0.3307(5) 0.050(3) Uani 0.50 1 d PD A 1
H7A H 0.7222 -0.1507 0.2953 0.057(4) Uiso 0.50 1 calc PR A 1
H7B H 0.5533 -0.1862 0.3117 0.057(4) Uiso 0.50 1 calc PR A 1
C70 C 0.6136(16) -0.0546(9) 0.3810(7) 0.121(8) Uani 0.50 1 d PD A 2
H70A H 0.5492 -0.0114 0.4356 0.057(4) Uiso 0.50 1 calc PR A 2
H70B H 0.7185 -0.0334 0.3633 0.057(4) Uiso 0.50 1 calc PR A 2
C8 C 0.612(4) -0.1472(11) 0.4277(9) 0.081(5) Uani 0.50 1 d PD A 1
H8A H 0.5163 -0.0970 0.4635 0.091(7) Uiso 0.50 1 calc PR A 1
H8B H 0.7119 -0.1322 0.4395 0.091(7) Uiso 0.50 1 calc PR A 1
H8C H 0.6089 -0.2211 0.4451 0.091(7) Uiso 0.50 1 calc PR A 1
C80 C 0.647(4) -0.1683(10) 0.4043(13) 0.081(5) Uani 0.50 1 d PD A 2
H80A H 0.5452 -0.1920 0.4149 0.091(7) Uiso 0.50 1 calc PR A 2
H80B H 0.6929 -0.1785 0.4595 0.091(7) Uiso 0.50 1 calc PR A 2
H80C H 0.7256 -0.2106 0.3540 0.091(7) Uiso 0.50 1 calc PR A 2
C10 C 0.3170(5) 0.2249(3) 0.3204(3) 0.0270(9) Uani 1 1 d . A .
H10A H 0.3647 0.1955 0.3734 0.057(4) Uiso 1 1 calc R . .
H10B H 0.3975 0.2580 0.2803 0.057(4) Uiso 1 1 calc R . .
C11 C 0.1651(5) 0.3119(3) 0.3540(3) 0.0269(9) Uani 1 1 d . . .
N1 N 0.0854(5) 0.3197(3) 0.4428(2) 0.0352(9) Uani 1 1 d . A .
N2 N -0.0367(5) 0.4069(3) 0.4538(2) 0.0392(9) Uani 1 1 d . . .
N3 N -0.0320(4) 0.4551(3) 0.3724(2) 0.0310(8) Uani 1 1 d . A .
C12 C 0.0917(5) 0.3978(3) 0.3097(3) 0.0301(9) Uani 1 1 d . A .
H12 H 0.1213 0.4142 0.2473 0.051(4) Uiso 1 1 calc R . .
C13 C -0.1499(5) 0.5551(3) 0.3615(3) 0.0395(11) Uani 1 1 d . . .
H13A H -0.0948 0.6019 0.3192 0.057(4) Uiso 1 1 calc R A .
H13B H -0.1923 0.5931 0.4211 0.057(4) Uiso 1 1 calc R . .
C14 C -0.2904(5) 0.5352(3) 0.3248(3) 0.0341(10) Uani 1 1 d . A .
C15 C -0.2695(6) 0.5034(4) 0.2345(3) 0.0413(11) Uani 1 1 d . . .
H15 H -0.1661 0.4971 0.1952 0.051(4) Uiso 1 1 calc R A .
C16 C -0.3944(7) 0.4806(4) 0.2007(4) 0.0513(13) Uani 1 1 d . A .
H16 H -0.3771 0.4597 0.1386 0.051(4) Uiso 1 1 calc R . .
C17 C -0.5433(7) 0.4881(4) 0.2563(4) 0.0541(14) Uani 1 1 d . . .
H17 H -0.6289 0.4706 0.2333 0.051(4) Uiso 1 1 calc R A .
C18 C -0.5695(6) 0.5206(5) 0.3446(4) 0.0608(15) Uani 1 1 d . A .
H18 H -0.6740 0.5270 0.3826 0.051(4) Uiso 1 1 calc R . .
C19 C -0.4443(6) 0.5448(4) 0.3798(3) 0.0490(12) Uani 1 1 d . . .
H19 H -0.4642 0.5678 0.4415 0.051(4) Uiso 1 1 calc R A .
C20 C 0.2160(5) 0.1667(3) 0.1810(3) 0.0294(9) Uani 1 1 d . A .
H20A H 0.1954 0.1032 0.1540 0.057(4) Uiso 1 1 calc R . .
H20B H 0.1087 0.2179 0.2018 0.057(4) Uiso 1 1 calc R . .
C21 C 0.3152(5) 0.2191(3) 0.1074(3) 0.0266(9) Uani 1 1 d . . .
N4 N 0.3080(5) 0.3263(3) 0.1101(2) 0.0354(9) Uani 1 1 d . A .
N5 N 0.4019(5) 0.3512(3) 0.0353(2) 0.0363(9) Uani 1 1 d . . .
N6 N 0.4678(4) 0.2599(2) -0.0142(2) 0.0289(8) Uani 1 1 d . A .
C22 C 0.4172(5) 0.1772(3) 0.0278(3) 0.0292(9) Uani 1 1 d . A .
H22 H 0.4460 0.1046 0.0068 0.051(4) Uiso 1 1 calc R . .
C23 C 0.5789(5) 0.2600(3) -0.1036(3) 0.0321(10) Uani 1 1 d . . .
H23A H 0.5258 0.3170 -0.1415 0.057(4) Uiso 1 1 calc R A .
H23B H 0.5976 0.1900 -0.1350 0.057(4) Uiso 1 1 calc R . .
C24 C 0.7421(5) 0.2787(3) -0.0950(2) 0.0285(9) Uani 1 1 d . A .
C25 C 0.7561(5) 0.3796(3) -0.0737(3) 0.0327(10) Uani 1 1 d . . .
H25 H 0.6617 0.4380 -0.0634 0.051(4) Uiso 1 1 calc R A .
C26 C 0.9058(6) 0.3964(4) -0.0671(3) 0.0446(12) Uani 1 1 d . A .
H26 H 0.9137 0.4662 -0.0527 0.051(4) Uiso 1 1 calc R . .
C27 C 1.0440(6) 0.3122(4) -0.0813(3) 0.0491(13) Uani 1 1 d . . .
H27 H 1.1467 0.3238 -0.0765 0.051(4) Uiso 1 1 calc R A .
C28 C 1.0315(6) 0.2111(4) -0.1026(3) 0.0476(12) Uani 1 1 d . A .
H28 H 1.1261 0.1529 -0.1128 0.051(4) Uiso 1 1 calc R . .
C29 C 0.8822(6) 0.1944(4) -0.1090(3) 0.0402(11) Uani 1 1 d . . .
H29 H 0.8747 0.1245 -0.1233 0.051(4) Uiso 1 1 calc R A .
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
O1 P1 O2 115.14(17) . . ?
O1 P1 O3 114.30(17) . . ?
O2 P1 O3 104.07(17) . . ?
O1 P1 C9 115.13(18) . . ?
O2 P1 C9 102.54(17) . . ?
O3 P1 C9 104.16(16) . . ?
C1 O2 P1 123.0(3) . . ?
O2 C1 C2 112.3(3) . . ?
C30 O3 C3 45.6(4) . . ?
C30 O3 P1 125.6(4) . . ?
C3 O3 P1 116.5(4) . . ?
O3 C3 C4 111.8(4) . . ?
O3 C30 C40 112.0(4) . . ?
C20 C9 C10 112.8(3) . . ?
C20 C9 P1 109.3(3) . . ?
C10 C9 P1 108.1(3) . . ?
C20 C9 P2 107.7(3) . . ?
C10 C9 P2 109.2(3) . . ?
P1 C9 P2 109.68(19) . . ?
O4 P2 O6 113.5(3) . . ?
O4 P2 O5 115.00(18) . . ?
O6 P2 O5 104.6(3) . . ?
O4 P2 C9 114.86(19) . . ?
O6 P2 C9 105.1(2) . . ?
O5 P2 C9 102.50(18) . . ?
C5 O5 P2 127.4(3) . . ?
O5 C5 C6 111.4(3) . . ?
C7 O6 C70 55.9(6) . . ?
C7 O6 P2 138.9(5) . . ?
C70 O6 P2 150.3(7) . . ?
O6 C7 C8 112.7(5) . . ?
O6 C70 C80 113.1(5) . . ?
C11 C10 C9 115.7(3) . . ?
C12 C11 N1 108.1(4) . . ?
C12 C11 C10 129.6(4) . . ?
N1 C11 C10 122.1(3) . . ?
N2 N1 C11 108.9(3) . . ?
N1 N2 N3 106.9(3) . . ?
C12 N3 N2 110.4(3) . . ?
C12 N3 C13 128.8(4) . . ?
N2 N3 C13 120.8(3) . . ?
N3 C12 C11 105.8(4) . . ?
N3 C13 C14 111.6(3) . . ?
C19 C14 C15 117.3(4) . . ?
C19 C14 C13 121.8(4) . . ?
C15 C14 C13 120.9(4) . . ?
C16 C15 C14 121.8(5) . . ?
C17 C16 C15 120.0(5) . . ?
C18 C17 C16 120.1(5) . . ?
C17 C18 C19 120.7(5) . . ?
C14 C19 C18 120.2(5) . . ?
C21 C20 C9 116.4(3) . . ?
N4 C21 C22 107.7(3) . . ?
N4 C21 C20 121.8(3) . . ?
C22 C21 C20 130.4(4) . . ?
N5 N4 C21 108.9(3) . . ?
N4 N5 N6 106.8(3) . . ?
C22 N6 N5 111.1(3) . . ?
C22 N6 C23 128.2(3) . . ?
N5 N6 C23 120.7(3) . . ?
N6 C22 C21 105.5(3) . . ?
N6 C23 C24 112.6(3) . . ?
C25 C24 C29 118.4(4) . . ?
C25 C24 C23 121.1(4) . . ?
C29 C24 C23 120.6(4) . . ?
C26 C25 C24 120.8(4) . . ?
C27 C26 C25 120.3(4) . . ?
C26 C27 C28 119.4(5) . . ?
C29 C28 C27 120.2(5) . . ?
C28 C29 C24 120.9(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
P1 O1 1.458(3) . ?
P1 O2 1.565(3) . ?
P1 O3 1.588(3) . ?
P1 C9 1.837(4) . ?
O2 C1 1.409(4) . ?
C1 C2 1.459(5) . ?
O3 C30 1.406(5) . ?
O3 C3 1.413(4) . ?
C3 C4 1.465(6) . ?
C30 C40 1.465(6) . ?
C9 C20 1.571(5) . ?
C9 C10 1.572(5) . ?
C9 P2 1.837(4) . ?
P2 O4 1.456(3) . ?
P2 O6 1.524(4) . ?
P2 O5 1.564(3) . ?
O5 C5 1.413(4) . ?
C5 C6 1.461(5) . ?
O6 C7 1.388(5) . ?
O6 C70 1.391(5) . ?
C7 C8 1.464(6) . ?
C70 C80 1.459(6) . ?
C10 C11 1.503(5) . ?
C11 C12 1.354(6) . ?
C11 N1 1.363(5) . ?
N1 N2 1.320(5) . ?
N2 N3 1.348(5) . ?
N3 C12 1.346(5) . ?
N3 C13 1.454(5) . ?
C13 C14 1.505(6) . ?
C14 C19 1.391(6) . ?
C14 C15 1.391(6) . ?
C15 C16 1.373(7) . ?
C16 C17 1.364(8) . ?
C17 C18 1.358(8) . ?
C18 C19 1.395(7) . ?
C20 C21 1.500(5) . ?
C21 N4 1.363(5) . ?
C21 C22 1.367(5) . ?
N4 N5 1.323(5) . ?
N5 N6 1.343(4) . ?
N6 C22 1.336(5) . ?
N6 C23 1.481(5) . ?
C23 C24 1.515(6) . ?
C24 C25 1.383(6) . ?
C24 C29 1.391(6) . ?
C25 C26 1.382(6) . ?
C26 C27 1.380(7) . ?
C27 C28 1.381(7) . ?
C28 C29 1.378(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
O1 P1 O2 C1 -20.6(5) . . . . ?
O3 P1 O2 C1 105.3(5) . . . . ?
C9 P1 O2 C1 -146.4(5) . . . . ?
P1 O2 C1 C2 158.5(4) . . . . ?
O1 P1 O3 C30 2.6(5) . . . . ?
O2 P1 O3 C30 -123.8(5) . . . . ?
C9 P1 O3 C30 129.1(4) . . . . ?
O1 P1 O3 C3 55.5(5) . . . . ?
O2 P1 O3 C3 -70.9(4) . . . . ?
C9 P1 O3 C3 -178.0(4) . . . . ?
C30 O3 C3 C4 -11.9(7) . . . . ?
P1 O3 C3 C4 -127.0(6) . . . . ?
C3 O3 C30 C40 5.4(7) . . . . ?
P1 O3 C30 C40 99.2(8) . . . . ?
O1 P1 C9 C20 -163.5(2) . . . . ?
O2 P1 C9 C20 -37.7(3) . . . . ?
O3 P1 C9 C20 70.5(3) . . . . ?
O1 P1 C9 C10 -40.4(3) . . . . ?
O2 P1 C9 C10 85.4(3) . . . . ?
O3 P1 C9 C10 -166.4(3) . . . . ?
O1 P1 C9 P2 78.6(2) . . . . ?
O2 P1 C9 P2 -155.62(19) . . . . ?
O3 P1 C9 P2 -47.4(2) . . . . ?
C20 C9 P2 O4 -32.9(3) . . . . ?
C10 C9 P2 O4 -155.7(2) . . . . ?
P1 C9 P2 O4 86.0(2) . . . . ?
C20 C9 P2 O6 -158.4(3) . . . . ?
C10 C9 P2 O6 78.8(3) . . . . ?
P1 C9 P2 O6 -39.5(3) . . . . ?
C20 C9 P2 O5 92.6(3) . . . . ?
C10 C9 P2 O5 -30.3(3) . . . . ?
P1 C9 P2 O5 -148.6(2) . . . . ?
O4 P2 O5 C5 -24.1(5) . . . . ?
O6 P2 O5 C5 101.1(5) . . . . ?
C9 P2 O5 C5 -149.4(4) . . . . ?
P2 O5 C5 C6 158.5(4) . . . . ?
O4 P2 O6 C7 21.8(10) . . . . ?
O5 P2 O6 C7 -104.3(10) . . . . ?
C9 P2 O6 C7 148.1(10) . . . . ?
O4 P2 O6 C70 128.6(13) . . . . ?
O5 P2 O6 C70 2.5(13) . . . . ?
C9 P2 O6 C70 -105.1(13) . . . . ?
C70 O6 C7 C8 31(2) . . . . ?
P2 O6 C7 C8 175.7(16) . . . . ?
C7 O6 C70 C80 -16.1(17) . . . . ?
P2 O6 C70 C80 -146.6(14) . . . . ?
C20 C9 C10 C11 57.8(4) . . . . ?
P1 C9 C10 C11 -63.2(4) . . . . ?
P2 C9 C10 C11 177.5(3) . . . . ?
C9 C10 C11 C12 -83.7(5) . . . . ?
C9 C10 C11 N1 102.6(4) . . . . ?
C12 C11 N1 N2 1.2(5) . . . . ?
C10 C11 N1 N2 176.0(3) . . . . ?
C11 N1 N2 N3 -1.2(4) . . . . ?
N1 N2 N3 C12 0.8(4) . . . . ?
N1 N2 N3 C13 -179.1(3) . . . . ?
N2 N3 C12 C11 0.0(4) . . . . ?
C13 N3 C12 C11 179.8(4) . . . . ?
N1 C11 C12 N3 -0.7(4) . . . . ?
C10 C11 C12 N3 -175.0(4) . . . . ?
C12 N3 C13 C14 83.4(5) . . . . ?
N2 N3 C13 C14 -96.7(4) . . . . ?
N3 C13 C14 C19 105.8(5) . . . . ?
N3 C13 C14 C15 -72.3(5) . . . . ?
C19 C14 C15 C16 -0.9(7) . . . . ?
C13 C14 C15 C16 177.3(4) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
C16 C17 C18 C19 -1.2(8) . . . . ?
C15 C14 C19 C18 1.3(7) . . . . ?
C13 C14 C19 C18 -176.8(4) . . . . ?
C17 C18 C19 C14 -0.4(8) . . . . ?
C10 C9 C20 C21 62.9(4) . . . . ?
P1 C9 C20 C21 -176.8(3) . . . . ?
P2 C9 C20 C21 -57.7(4) . . . . ?
C9 C20 C21 N4 -85.5(5) . . . . ?
C9 C20 C21 C22 97.9(5) . . . . ?
C22 C21 N4 N5 -0.1(5) . . . . ?
C20 C21 N4 N5 -177.4(4) . . . . ?
C21 N4 N5 N6 0.0(5) . . . . ?
N4 N5 N6 C22 0.1(5) . . . . ?
N4 N5 N6 C23 179.2(4) . . . . ?
N5 N6 C22 C21 -0.2(5) . . . . ?
C23 N6 C22 C21 -179.2(4) . . . . ?
N4 C21 C22 N6 0.2(5) . . . . ?
C20 C21 C22 N6 177.1(4) . . . . ?
C22 N6 C23 C24 -111.2(5) . . . . ?
N5 N6 C23 C24 69.8(5) . . . . ?
N6 C23 C24 C25 -74.2(5) . . . . ?
N6 C23 C24 C29 106.3(4) . . . . ?
C29 C24 C25 C26 0.4(6) . . . . ?
C23 C24 C25 C26 -179.1(4) . . . . ?
C24 C25 C26 C27 -0.3(7) . . . . ?
C25 C26 C27 C28 0.3(7) . . . . ?
C26 C27 C28 C29 -0.4(7) . . . . ?
C27 C28 C29 C24 0.4(7) . . . . ?
C25 C24 C29 C28 -0.4(6) . . . . ?
C23 C24 C29 C28 179.1(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 16753935
