#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:22:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179107 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306914.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_4306914
loop_
_publ_author_name
'Sean E. Durran'
'Mark R. J. Elsegood'
'Shelly R. Hammond'
'Martin B. Smith'
_publ_section_title
;
Coordination Studies of a New Unsymmetrical
κ4-PNN'N''-Tetradentate Ligand: Stepwise Formation and
Structural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2755
_journal_page_last               2766
_journal_paper_doi               10.1021/ic061196s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C35 H30 N3 O3 P'
_chemical_formula_weight         571.59
_chemical_name_systematic
;
 ?
;
_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 except H2 & H3 coords freely refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.739(2)
_cell_angle_beta                 91.825(2)
_cell_angle_gamma                93.739(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7163(4)
_cell_length_b                   14.0540(9)
_cell_length_c                   18.9410(12)
_cell_measurement_reflns_used    5883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.21
_cell_volume                     1479.37(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13267
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03, Sheldrick, G.M., (2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6873
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.5481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                5213
_reflns_number_total             6873
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic061196ssi20060703_115123_1.cif
_cod_data_source_block           2
_cod_database_code               4306914
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 0.93785(8) 0.69562(3) 0.43009(2) 0.03705(12) Uani 1 1 d . A .
C1 C 1.1100(3) 0.60665(11) 0.37106(8) 0.0323(3) Uani 1 1 d . . .
C2 C 1.3044(3) 0.56787(13) 0.39804(9) 0.0383(4) Uani 1 1 d . . .
H2A H 1.3595 0.5930 0.4469 0.046 Uiso 1 1 calc R . .
C3 C 1.4180(3) 0.49373(13) 0.35514(10) 0.0398(4) Uani 1 1 d . . .
H3A H 1.5496 0.4686 0.3747 0.048 Uiso 1 1 calc R . .
C4 C 1.3405(3) 0.45589(12) 0.28352(9) 0.0382(4) Uani 1 1 d . . .
H4 H 1.4179 0.4047 0.2542 0.046 Uiso 1 1 calc R . .
C5 C 1.1502(3) 0.49331(11) 0.25524(9) 0.0344(3) Uani 1 1 d . . .
H5 H 1.0980 0.4679 0.2062 0.041 Uiso 1 1 calc R . .
C6 C 1.0335(3) 0.56804(11) 0.29785(8) 0.0309(3) Uani 1 1 d . . .
C7 C 0.8302(3) 0.60552(11) 0.26646(8) 0.0323(3) Uani 1 1 d . . .
H7 H 0.7415 0.6510 0.2973 0.039 Uiso 1 1 calc R . .
N1 N 0.7684(2) 0.57929(9) 0.19934(7) 0.0320(3) Uani 1 1 d . . .
C8 C 0.5723(3) 0.61973(11) 0.17334(8) 0.0310(3) Uani 1 1 d . . .
C9 C 0.5158(3) 0.71580(12) 0.19733(9) 0.0393(4) Uani 1 1 d . . .
H9 H 0.6153 0.7598 0.2328 0.047 Uiso 1 1 calc R . .
C10 C 0.3148(3) 0.74791(13) 0.16981(9) 0.0421(4) Uani 1 1 d . . .
H10 H 0.2769 0.8137 0.1864 0.050 Uiso 1 1 calc R . .
C11 C 0.1700(3) 0.68413(12) 0.11820(9) 0.0375(4) Uani 1 1 d . . .
H11 H 0.0291 0.7057 0.1012 0.045 Uiso 1 1 calc R . .
C12 C 0.2277(3) 0.58908(12) 0.09097(8) 0.0326(3) Uani 1 1 d . . .
H12 H 0.1297 0.5463 0.0544 0.039 Uiso 1 1 calc R . .
C13 C 0.4303(3) 0.55718(11) 0.11769(8) 0.0285(3) Uani 1 1 d . . .
C14 C 0.3934(2) 0.38305(11) 0.05026(8) 0.0269(3) Uani 1 1 d . . .
O1 O 0.19579(18) 0.38039(8) 0.02199(6) 0.0339(3) Uani 1 1 d . . .
C15 C 0.5251(2) 0.29125(11) 0.03661(8) 0.0299(3) Uani 1 1 d . . .
H15A H 0.4304 0.2401 0.0538 0.036 Uiso 1 1 calc R . .
H15B H 0.5362 0.2683 -0.0164 0.036 Uiso 1 1 calc R . .
N2 N 0.5066(2) 0.46253(9) 0.09368(7) 0.0291(3) Uani 1 1 d . . .
H2 H 0.644(3) 0.4539(12) 0.1117(9) 0.035 Uiso 1 1 d . . .
C16 C 0.8010(2) 0.25791(11) 0.12667(8) 0.0288(3) Uani 1 1 d . . .
O2 O 0.65026(18) 0.22964(9) 0.16260(6) 0.0395(3) Uani 1 1 d . . .
O3 O 1.03375(17) 0.25238(7) 0.13870(6) 0.0307(2) Uani 1 1 d . . .
C17 C 1.0933(3) 0.18828(12) 0.18698(8) 0.0327(3) Uani 1 1 d . . .
H17A H 0.9936 0.2001 0.2294 0.039 Uiso 1 1 calc R . .
H17B H 1.2593 0.2032 0.2048 0.039 Uiso 1 1 calc R . .
C18 C 1.0563(3) 0.08277(12) 0.14738(9) 0.0327(3) Uani 1 1 d . . .
C19 C 0.8559(3) 0.02499(14) 0.15529(11) 0.0451(4) Uani 1 1 d . . .
H19 H 0.7437 0.0507 0.1889 0.054 Uiso 1 1 calc R . .
C20 C 0.8190(3) -0.07069(14) 0.11395(12) 0.0535(5) Uani 1 1 d . . .
H20 H 0.6830 -0.1100 0.1202 0.064 Uiso 1 1 calc R . .
C21 C 0.9784(3) -0.10815(13) 0.06439(12) 0.0506(5) Uani 1 1 d . . .
H21 H 0.9493 -0.1723 0.0350 0.061 Uiso 1 1 calc R . .
C22 C 1.1792(3) -0.05307(13) 0.05730(11) 0.0478(5) Uani 1 1 d . . .
H22 H 1.2914 -0.0797 0.0240 0.057 Uiso 1 1 calc R . .
C23 C 1.2193(3) 0.04188(12) 0.09879(9) 0.0380(4) Uani 1 1 d . . .
H23 H 1.3599 0.0793 0.0939 0.046 Uiso 1 1 calc R . .
C24 C 0.9969(4) 0.80874(14) 0.39957(10) 0.0502(5) Uani 1 1 d DU . .
C25 C 0.8391(9) 0.8667(3) 0.3932(3) 0.0737(15) Uani 0.531(4) 1 d PDU A 1
H25 H 0.6855 0.8509 0.4070 0.088 Uiso 0.531(4) 1 calc PR A 1
C26 C 0.8765(14) 0.9523(5) 0.3673(4) 0.103(3) Uani 0.531(4) 1 d PDU A 1
H26 H 0.7543 0.9948 0.3668 0.123 Uiso 0.531(4) 1 calc PR A 1
C27 C 1.0892(16) 0.9732(6) 0.3431(4) 0.098(3) Uani 0.531(4) 1 d PDU A 1
H27 H 1.1156 1.0314 0.3259 0.118 Uiso 0.531(4) 1 calc PR A 1
C28 C 1.2676(14) 0.9129(3) 0.3427(2) 0.0748(16) Uani 0.531(4) 1 d PDU A 1
H28 H 1.4163 0.9292 0.3257 0.090 Uiso 0.531(4) 1 calc PR A 1
C29 C 1.2282(10) 0.8270(3) 0.3675(2) 0.0539(12) Uani 0.531(4) 1 d PDU A 1
H29 H 1.3448 0.7813 0.3642 0.065 Uiso 0.531(4) 1 calc PR A 1
C25X C 0.8808(8) 0.8939(3) 0.4491(2) 0.0475(11) Uani 0.469(4) 1 d PDU A 2
H25X H 0.8016 0.8837 0.4905 0.057 Uiso 0.469(4) 1 calc PR A 2
C26X C 0.8938(9) 0.9849(3) 0.4325(3) 0.0576(13) Uani 0.469(4) 1 d PDU A 2
H26X H 0.8304 1.0383 0.4640 0.069 Uiso 0.469(4) 1 calc PR A 2
C27X C 0.9970(13) 0.9991(5) 0.3710(4) 0.0603(17) Uani 0.469(4) 1 d PDU A 2
H27X H 1.0052 1.0617 0.3596 0.072 Uiso 0.469(4) 1 calc PR A 2
C28X C 1.0891(14) 0.9208(4) 0.3259(3) 0.0654(17) Uani 0.469(4) 1 d PDU A 2
H28X H 1.1566 0.9294 0.2823 0.079 Uiso 0.469(4) 1 calc PR A 2
C29X C 1.0844(10) 0.8296(3) 0.3433(2) 0.0499(12) Uani 0.469(4) 1 d PDU A 2
H29X H 1.1519 0.7786 0.3105 0.060 Uiso 0.469(4) 1 calc PR A 2
C30 C 1.1084(3) 0.71956(12) 0.51648(8) 0.0352(4) Uani 1 1 d . . .
C31 C 1.3138(3) 0.78014(15) 0.53273(10) 0.0465(4) Uani 1 1 d . A .
H31 H 1.3755 0.8125 0.4976 0.056 Uiso 1 1 calc R . .
C32 C 1.4297(4) 0.79357(16) 0.60050(10) 0.0524(5) Uani 1 1 d . . .
H32 H 1.5706 0.8348 0.6114 0.063 Uiso 1 1 calc R A .
C33 C 1.3398(4) 0.74689(15) 0.65174(10) 0.0520(5) Uani 1 1 d . A .
H33 H 1.4178 0.7568 0.6981 0.062 Uiso 1 1 calc R . .
C34 C 1.1385(4) 0.68638(15) 0.63600(10) 0.0513(5) Uani 1 1 d . . .
H34 H 1.0787 0.6534 0.6711 0.062 Uiso 1 1 calc R A .
C35 C 1.0225(3) 0.67332(13) 0.56911(10) 0.0425(4) Uani 1 1 d . A .
H35 H 0.8816 0.6320 0.5589 0.051 Uiso 1 1 calc R . .
N3 N 0.7602(2) 0.29937(10) 0.07005(7) 0.0302(3) Uani 1 1 d . . .
H3 H 0.875(3) 0.3151(13) 0.0477(10) 0.036 Uiso 1 1 d . . .
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
C24 P1 C30 102.46(8) . . ?
C24 P1 C1 104.15(9) . . ?
C30 P1 C1 102.24(7) . . ?
C2 C1 C6 117.78(15) . . ?
C2 C1 P1 121.81(12) . . ?
C6 C1 P1 120.11(12) . . ?
C3 C2 C1 121.47(15) . . ?
C2 C3 C4 120.28(16) . . ?
C5 C4 C3 119.52(16) . . ?
C4 C5 C6 120.86(15) . . ?
C5 C6 C1 120.07(15) . . ?
C5 C6 C7 119.57(14) . . ?
C1 C6 C7 120.35(14) . . ?
N1 C7 C6 122.38(15) . . ?
C7 N1 C8 118.81(14) . . ?
C9 C8 C13 118.98(15) . . ?
C9 C8 N1 124.71(14) . . ?
C13 C8 N1 116.28(13) . . ?
C10 C9 C8 120.36(16) . . ?
C11 C10 C9 119.96(16) . . ?
C10 C11 C12 120.83(16) . . ?
C11 C12 C13 119.29(15) . . ?
C12 C13 C8 120.40(14) . . ?
C12 C13 N2 124.10(14) . . ?
C8 C13 N2 115.49(13) . . ?
O1 C14 N2 125.08(14) . . ?
O1 C14 C15 119.21(13) . . ?
N2 C14 C15 115.71(12) . . ?
N3 C15 C14 116.76(12) . . ?
C14 N2 C13 129.31(13) . . ?
O2 C16 N3 124.97(14) . . ?
O2 C16 O3 124.09(14) . . ?
N3 C16 O3 110.94(13) . . ?
C16 O3 C17 114.79(12) . . ?
O3 C17 C18 110.24(12) . . ?
C23 C18 C19 118.22(16) . . ?
C23 C18 C17 120.02(14) . . ?
C19 C18 C17 121.69(15) . . ?
C18 C19 C20 120.30(18) . . ?
C21 C20 C19 120.35(18) . . ?
C22 C21 C20 120.01(18) . . ?
C21 C22 C23 120.13(19) . . ?
C18 C23 C22 120.92(17) . . ?
C25 C24 C29X 87.3(4) . . ?
C25 C24 C29 116.8(3) . . ?
C29X C24 C25X 114.7(3) . . ?
C29 C24 C25X 120.3(3) . . ?
C25 C24 P1 123.0(3) . . ?
C29X C24 P1 134.3(2) . . ?
C29 C24 P1 119.3(2) . . ?
C25X C24 P1 110.3(2) . . ?
C24 C25 C26 124.5(5) . . ?
C27 C26 C25 118.9(6) . . ?
C26 C27 C28 121.8(7) . . ?
C27 C28 C29 119.1(6) . . ?
C28 C29 C24 118.4(5) . . ?
C26X C25X C24 119.2(4) . . ?
C27X C26X C25X 120.8(4) . . ?
C26X C27X C28X 118.8(6) . . ?
C27X C28X C29X 121.0(5) . . ?
C24 C29X C28X 125.4(4) . . ?
C31 C30 C35 118.51(16) . . ?
C31 C30 P1 124.87(13) . . ?
C35 C30 P1 116.62(13) . . ?
C30 C31 C32 120.20(18) . . ?
C33 C32 C31 119.97(19) . . ?
C34 C33 C32 120.24(17) . . ?
C33 C34 C35 119.96(18) . . ?
C34 C35 C30 121.12(18) . . ?
C16 N3 C15 119.94(13) . . ?
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 C24 1.823(2) . ?
P1 C30 1.8314(16) . ?
P1 C1 1.8427(17) . ?
C1 C2 1.399(2) . ?
C1 C6 1.417(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.382(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.468(2) . ?
C7 N1 1.275(2) . ?
N1 C8 1.412(2) . ?
C8 C9 1.389(2) . ?
C8 C13 1.409(2) . ?
C9 C10 1.389(2) . ?
C10 C11 1.382(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.389(2) . ?
C13 N2 1.4100(19) . ?
C14 O1 1.2292(17) . ?
C14 N2 1.3453(19) . ?
C14 C15 1.514(2) . ?
C15 N3 1.4538(18) . ?
C16 O2 1.2147(18) . ?
C16 N3 1.350(2) . ?
C16 O3 1.3530(17) . ?
O3 C17 1.4652(18) . ?
C17 C18 1.505(2) . ?
C18 C23 1.392(2) . ?
C18 C19 1.392(2) . ?
C19 C20 1.398(3) . ?
C20 C21 1.374(3) . ?
C21 C22 1.369(3) . ?
C22 C23 1.392(2) . ?
C24 C25 1.275(4) . ?
C24 C29X 1.275(5) . ?
C24 C29 1.503(5) . ?
C24 C25X 1.550(4) . ?
C25 C26 1.403(8) . ?
C26 C27 1.350(10) . ?
C27 C28 1.367(9) . ?
C28 C29 1.396(5) . ?
C25X C26X 1.381(6) . ?
C26X C27X 1.369(8) . ?
C27X C28X 1.381(7) . ?
C28X C29X 1.391(7) . ?
C30 C31 1.389(2) . ?
C30 C35 1.390(2) . ?
C31 C32 1.395(2) . ?
C32 C33 1.380(3) . ?
C33 C34 1.369(3) . ?
C34 C35 1.381(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 N1 0.874(18) 2.199(17) 2.6414(18) 111.0(13) .
N2 H2 N3 0.874(18) 2.289(17) 2.7533(18) 113.2(14) .
N3 H3 O1 0.837(19) 2.114(19) 2.9254(17) 163.1(17) 1_655
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
C24 P1 C1 C2 112.21(14) . . . . ?
C30 P1 C1 C2 5.81(15) . . . . ?
C24 P1 C1 C6 -74.22(14) . . . . ?
C30 P1 C1 C6 179.37(13) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
P1 C1 C2 C3 173.23(13) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C7 -179.33(14) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
P1 C1 C6 C5 -173.41(12) . . . . ?
C2 C1 C6 C7 179.84(14) . . . . ?
P1 C1 C6 C7 6.0(2) . . . . ?
C5 C6 C7 N1 -7.0(2) . . . . ?
C1 C6 C7 N1 173.53(15) . . . . ?
C6 C7 N1 C8 -179.24(13) . . . . ?
C7 N1 C8 C9 37.1(2) . . . . ?
C7 N1 C8 C13 -144.64(15) . . . . ?
C13 C8 C9 C10 3.7(2) . . . . ?
N1 C8 C9 C10 -178.10(15) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 -2.8(3) . . . . ?
C10 C11 C12 C13 1.9(2) . . . . ?
C11 C12 C13 C8 1.8(2) . . . . ?
C11 C12 C13 N2 -179.56(14) . . . . ?
C9 C8 C13 C12 -4.6(2) . . . . ?
N1 C8 C13 C12 177.06(13) . . . . ?
C9 C8 C13 N2 176.64(14) . . . . ?
N1 C8 C13 N2 -1.67(19) . . . . ?
O1 C14 C15 N3 178.56(13) . . . . ?
N2 C14 C15 N3 -1.5(2) . . . . ?
O1 C14 N2 C13 1.4(3) . . . . ?
C15 C14 N2 C13 -178.52(14) . . . . ?
C12 C13 N2 C14 -9.9(2) . . . . ?
C8 C13 N2 C14 168.83(14) . . . . ?
O2 C16 O3 C17 14.3(2) . . . . ?
N3 C16 O3 C17 -166.06(12) . . . . ?
C16 O3 C17 C18 76.34(15) . . . . ?
O3 C17 C18 C23 76.87(17) . . . . ?
O3 C17 C18 C19 -100.03(17) . . . . ?
C23 C18 C19 C20 -1.4(2) . . . . ?
C17 C18 C19 C20 175.52(16) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 2.6(3) . . . . ?
C20 C21 C22 C23 -1.8(3) . . . . ?
C19 C18 C23 C22 2.3(2) . . . . ?
C17 C18 C23 C22 -174.76(15) . . . . ?
C21 C22 C23 C18 -0.7(3) . . . . ?
C30 P1 C24 C25 -114.5(3) . . . . ?
C1 P1 C24 C25 139.2(3) . . . . ?
C30 P1 C24 C29X 121.7(4) . . . . ?
C1 P1 C24 C29X 15.4(4) . . . . ?
C30 P1 C24 C29 76.9(2) . . . . ?
C1 P1 C24 C29 -29.3(2) . . . . ?
C30 P1 C24 C25X -68.7(2) . . . . ?
C1 P1 C24 C25X -174.9(2) . . . . ?
C29X C24 C25 C26 -33.9(6) . . . . ?
C29 C24 C25 C26 -8.6(6) . . . . ?
C25X C24 C25 C26 98.1(6) . . . . ?
P1 C24 C25 C26 -177.4(4) . . . . ?
C24 C25 C26 C27 4.1(10) . . . . ?
C25 C26 C27 C28 0.6(12) . . . . ?
C26 C27 C28 C29 0.4(10) . . . . ?
C27 C28 C29 C24 -5.1(7) . . . . ?
C25 C24 C29 C28 9.1(5) . . . . ?
C29X C24 C29 C28 52.7(5) . . . . ?
C25X C24 C29 C28 -39.6(5) . . . . ?
P1 C24 C29 C28 178.3(3) . . . . ?
C25 C24 C25X C26X -59.2(5) . . . . ?
C29X C24 C25X C26X -4.4(5) . . . . ?
C29 C24 C25X C26X 38.5(5) . . . . ?
P1 C24 C25X C26X -176.3(3) . . . . ?
C24 C25X C26X C27X 3.4(7) . . . . ?
C25X C26X C27X C28X -0.2(10) . . . . ?
C26X C27X C28X C29X -2.0(11) . . . . ?
C25 C24 C29X C28X 35.9(6) . . . . ?
C29 C24 C29X C28X -106.0(7) . . . . ?
C25X C24 C29X C28X 2.4(7) . . . . ?
P1 C24 C29X C28X 171.7(5) . . . . ?
C27X C28X C29X C24 0.7(11) . . . . ?
C24 P1 C30 C31 -29.64(18) . . . . ?
C1 P1 C30 C31 78.06(17) . . . . ?
C24 P1 C30 C35 150.06(14) . . . . ?
C1 P1 C30 C35 -102.23(14) . . . . ?
C35 C30 C31 C32 0.1(3) . . . . ?
P1 C30 C31 C32 179.78(15) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C30 1.0(3) . . . . ?
C31 C30 C35 C34 -0.4(3) . . . . ?
P1 C30 C35 C34 179.83(14) . . . . ?
O2 C16 N3 C15 -15.3(2) . . . . ?
O3 C16 N3 C15 165.05(12) . . . . ?
C14 C15 N3 C16 107.97(16) . . . . ?
