#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/12/7051285.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_7051285
loop_
_publ_author_name
'Gaw, Kirsty G.'
'Smith, Martin B.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 Molybdenum(0), ruthenium(II), palladium(II), platinum(II), copper(I)
 and gold(I) complexes of a new methoxy functionalised
 bis(phosphino)amine: synthesis and structure
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              429
_journal_paper_doi               10.1039/b001458n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_analytical     'C31 H27 N O P2 Se2'
_chemical_formula_moiety         'C31 H27 N O P2 Se2'
_chemical_formula_structural     'C31 H27 N O P2 Se2'
_chemical_formula_sum            'C31 H27 N O P2 Se2'
_chemical_formula_weight         649.40
_chemical_melting_point          ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7749(3)
_cell_length_b                   18.8326(3)
_cell_length_c                   19.4901(4)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     5790.17(19)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33146
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.610351
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00113(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.830
_refine_ls_goodness_of_fit_obs   0.951
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_restrained_S_obs      0.951
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_obs          0.0336
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0305P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0786
_refine_ls_wR_factor_obs         0.0611
_reflns_number_observed          3758
_reflns_number_total             6966
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001458n.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5790.2(2)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7051285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Se1 Se 0.45332(2) 0.21358(2) 0.87908(2) 0.06664(12) Uani 1 d . .
P1 P 0.32032(4) 0.20429(3) 0.87748(3) 0.0384(2) Uani 1 d . .
N1 N 0.28039(10) 0.11916(10) 0.88373(8) 0.0331(4) Uani 1 d . .
P2 P 0.29707(4) 0.05273(3) 0.82430(3) 0.0356(2) Uani 1 d . .
Se2 Se 0.32922(2) 0.08835(2) 0.725930(13) 0.05744(10) Uani 1 d . .
C1 C 0.2714(2) 0.24444(13) 0.80207(12) 0.0427(6) Uani 1 d . .
C2 C 0.1899(2) 0.22585(14) 0.78180(13) 0.0490(7) Uani 1 d . .
H2A H 0.1603(2) 0.19090(14) 0.80551(13) 0.059 Uiso 1 calc R .
C3 C 0.1528(2) 0.2596(2) 0.72601(14) 0.0643(8) Uani 1 d . .
H3A H 0.0984(2) 0.2473(2) 0.71217(14) 0.077 Uiso 1 calc R .
C4 C 0.1972(3) 0.3116(2) 0.6912(2) 0.0803(10) Uani 1 d . .
H4A H 0.1723(3) 0.3341(2) 0.6538(2) 0.096 Uiso 1 calc R .
C5 C 0.2776(2) 0.3305(2) 0.71110(15) 0.0723(9) Uani 1 d . .
H5A H 0.3067(2) 0.3658(2) 0.68757(15) 0.087 Uiso 1 calc R .
C6 C 0.3150(2) 0.29662(13) 0.76651(13) 0.0540(7) Uani 1 d . .
H6A H 0.3697(2) 0.30896(13) 0.77987(13) 0.065 Uiso 1 calc R .
C7 C 0.2744(2) 0.24963(13) 0.95094(12) 0.0416(6) Uani 1 d . .
C8 C 0.1951(2) 0.28147(15) 0.94833(14) 0.0570(7) Uani 1 d . .
H8A H 0.1625(2) 0.27721(15) 0.90880(14) 0.068 Uiso 1 calc R .
C9 C 0.1636(2) 0.3197(2) 1.00398(15) 0.0715(9) Uani 1 d . .
H9A H 0.1103(2) 0.3407(2) 1.00141(15) 0.086 Uiso 1 calc R .
C10 C 0.2104(3) 0.3262(2) 1.0617(2) 0.0763(10) Uani 1 d . .
H10A H 0.1895(3) 0.3522(2) 1.0986(2) 0.092 Uiso 1 calc R .
C11 C 0.2886(3) 0.2949(2) 1.0662(2) 0.0794(10) Uani 1 d . .
H11A H 0.3199(3) 0.2991(2) 1.1065(2) 0.095 Uiso 1 calc R .
C12 C 0.3214(2) 0.2570(2) 1.01136(14) 0.0609(8) Uani 1 d . .
H12A H 0.3748(2) 0.2364(2) 1.01474(14) 0.073 Uiso 1 calc R .
C13 C 0.37999(14) -0.00575(13) 0.85604(11) 0.0371(6) Uani 1 d . .
C14 C 0.3829(2) -0.07618(13) 0.83395(13) 0.0480(7) Uani 1 d . .
H14A H 0.3384(2) -0.09470(13) 0.80832(13) 0.058 Uiso 1 calc R .
C15 C 0.4518(2) -0.11868(15) 0.84998(15) 0.0582(7) Uani 1 d . .
H15A H 0.4537(2) -0.16545(15) 0.83477(15) 0.070 Uiso 1 calc R .
C16 C 0.5181(2) -0.0914(2) 0.88880(14) 0.0590(8) Uani 1 d . .
H16A H 0.5639(2) -0.1201(2) 0.90024(14) 0.071 Uiso 1 calc R .
C17 C 0.5159(2) -0.0222(2) 0.91017(14) 0.0577(7) Uani 1 d . .
H17A H 0.5605(2) -0.0041(2) 0.93596(14) 0.069 Uiso 1 calc R .
C18 C 0.44805(15) 0.02082(15) 0.89380(12) 0.0469(6) Uani 1 d . .
H18A H 0.44772(15) 0.06794(15) 0.90807(12) 0.056 Uiso 1 calc R .
C19 C 0.19902(14) 0.00194(13) 0.82800(12) 0.0396(6) Uani 1 d . .
C20 C 0.1355(2) 0.01709(15) 0.78051(13) 0.0566(7) Uani 1 d . .
H20A H 0.1453(2) 0.04991(15) 0.74576(13) 0.068 Uiso 1 calc R .
C21 C 0.0573(2) -0.0169(2) 0.7851(2) 0.0713(9) Uani 1 d . .
H21A H 0.0144(2) -0.0061(2) 0.7540(2) 0.086 Uiso 1 calc R .
C22 C 0.0434(2) -0.0665(2) 0.8355(2) 0.0783(10) Uani 1 d . .
H22A H -0.0085(2) -0.0897(2) 0.8379(2) 0.094 Uiso 1 calc R .
C23 C 0.1058(2) -0.0820(2) 0.8828(2) 0.0632(8) Uani 1 d . .
H23A H 0.0958(2) -0.1156(2) 0.9169(2) 0.076 Uiso 1 calc R .
C24 C 0.1839(2) -0.04733(13) 0.87950(13) 0.0471(6) Uani 1 d . .
H24A H 0.2257(2) -0.05722(13) 0.91175(13) 0.056 Uiso 1 calc R .
C25 C 0.23941(14) 0.09674(12) 0.94767(11) 0.0338(5) Uani 1 d . .
C26 C 0.15117(14) 0.10212(12) 0.95559(12) 0.0399(6) Uani 1 d . .
C27 C 0.1131(2) 0.07531(14) 1.01471(14) 0.0523(7) Uani 1 d . .
H27A H 0.0547(2) 0.07897(14) 1.02045(14) 0.063 Uiso 1 calc R .
C28 C 0.1617(2) 0.04341(15) 1.06463(14) 0.0584(8) Uani 1 d . .
H28A H 0.1356(2) 0.02422(15) 1.10319(14) 0.070 Uiso 1 calc R .
C29 C 0.2482(2) 0.03958(14) 1.05824(13) 0.0545(7) Uani 1 d . .
H29A H 0.2807(2) 0.01927(14) 1.09285(13) 0.065 Uiso 1 calc R .
C30 C 0.2867(2) 0.06627(13) 0.99971(12) 0.0427(6) Uani 1 d . .
H30A H 0.3453(2) 0.06364(13) 0.99536(12) 0.051 Uiso 1 calc R .
O26 O 0.10813(10) 0.13351(10) 0.90288(9) 0.0523(5) Uani 1 d . .
C31 C 0.0183(2) 0.1399(2) 0.9079(2) 0.0935(12) Uani 1 d . .
H31A H -0.0033(2) 0.1629(2) 0.8675(2) 0.140 Uiso 1 calc R .
H31B H 0.0041(2) 0.1676(2) 0.9476(2) 0.140 Uiso 1 calc R .
H31C H -0.0065(2) 0.0935(2) 0.9120(2) 0.140 Uiso 1 calc R .
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'
Se Se -0.0929 2.2259 '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
N1 P1 C7 103.60(10) . . ?
N1 P1 C1 106.69(10) . . ?
C7 P1 C1 105.73(11) . . ?
N1 P1 Se1 116.08(6) . . ?
C7 P1 Se1 110.28(8) . . ?
C1 P1 Se1 113.53(9) . . ?
C25 N1 P2 115.41(14) . . ?
C25 N1 P1 119.22(14) . . ?
P2 N1 P1 124.77(10) . . ?
N1 P2 C13 108.70(10) . . ?
N1 P2 C19 103.00(9) . . ?
C13 P2 C19 106.23(11) . . ?
N1 P2 Se2 114.80(7) . . ?
C13 P2 Se2 109.35(7) . . ?
C19 P2 Se2 114.24(8) . . ?
C6 C1 C2 119.7(2) . . ?
C6 C1 P1 119.1(2) . . ?
C2 C1 P1 121.1(2) . . ?
C1 C2 C3 119.8(3) . . ?
C4 C3 C2 119.7(3) . . ?
C5 C4 C3 120.8(3) . . ?
C4 C5 C6 119.6(3) . . ?
C5 C6 C1 120.3(3) . . ?
C8 C7 C12 117.8(2) . . ?
C8 C7 P1 122.2(2) . . ?
C12 C7 P1 119.9(2) . . ?
C7 C8 C9 121.1(3) . . ?
C10 C9 C8 119.9(3) . . ?
C9 C10 C11 120.5(3) . . ?
C10 C11 C12 120.5(3) . . ?
C11 C12 C7 120.2(3) . . ?
C18 C13 C14 118.6(2) . . ?
C18 C13 P2 121.1(2) . . ?
C14 C13 P2 119.6(2) . . ?
C13 C14 C15 120.4(2) . . ?
C16 C15 C14 119.9(3) . . ?
C17 C16 C15 120.0(2) . . ?
C16 C17 C18 120.6(3) . . ?
C17 C18 C13 120.5(3) . . ?
C24 C19 C20 119.6(2) . . ?
C24 C19 P2 121.8(2) . . ?
C20 C19 P2 118.5(2) . . ?
C19 C20 C21 120.0(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C23 120.6(3) . . ?
C22 C23 C24 119.9(3) . . ?
C19 C24 C23 119.9(3) . . ?
C30 C25 C26 118.9(2) . . ?
C30 C25 N1 120.3(2) . . ?
C26 C25 N1 120.6(2) . . ?
O26 C26 C27 124.3(2) . . ?
O26 C26 C25 116.2(2) . . ?
C27 C26 C25 119.5(2) . . ?
C28 C27 C26 120.1(2) . . ?
C29 C28 C27 120.9(2) . . ?
C28 C29 C30 119.4(2) . . ?
C25 C30 C29 121.2(2) . . ?
C26 O26 C31 118.6(2) . . ?
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
Se1 P1 2.1056(6) . ?
P1 N1 1.727(2) . ?
P1 C7 1.818(3) . ?
P1 C1 1.824(2) . ?
N1 C25 1.466(3) . ?
N1 P2 1.725(2) . ?
P2 C13 1.819(2) . ?
P2 C19 1.820(2) . ?
P2 Se2 2.0936(7) . ?
C1 C6 1.386(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.382(4) . ?
C4 C5 1.374(4) . ?
C5 C6 1.387(4) . ?
C7 C8 1.387(3) . ?
C7 C12 1.398(3) . ?
C8 C9 1.394(4) . ?
C9 C10 1.351(4) . ?
C10 C11 1.369(5) . ?
C11 C12 1.386(4) . ?
C13 C18 1.394(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.389(4) . ?
C16 C17 1.367(4) . ?
C17 C18 1.380(3) . ?
C19 C24 1.388(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.393(4) . ?
C21 C22 1.373(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.396(3) . ?
C25 C30 1.383(3) . ?
C25 C26 1.404(3) . ?
C26 O26 1.366(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.377(4) . ?
C28 C29 1.371(4) . ?
C29 C30 1.387(3) . ?
O26 C31 1.426(3) . ?
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
C7 P1 N1 C25 -13.5(2) . . . . ?
C1 P1 N1 C25 -124.8(2) . . . . ?
Se1 P1 N1 C25 107.53(15) . . . . ?
C7 P1 N1 P2 175.76(12) . . . . ?
C1 P1 N1 P2 64.43(15) . . . . ?
Se1 P1 N1 P2 -63.21(13) . . . . ?
C25 N1 P2 C13 -70.6(2) . . . . ?
P1 N1 P2 C13 100.44(14) . . . . ?
C25 N1 P2 C19 41.8(2) . . . . ?
P1 N1 P2 C19 -147.16(13) . . . . ?
C25 N1 P2 Se2 166.59(12) . . . . ?
P1 N1 P2 Se2 -22.35(14) . . . . ?
N1 P1 C1 C6 -151.5(2) . . . . ?
C7 P1 C1 C6 98.7(2) . . . . ?
Se1 P1 C1 C6 -22.3(2) . . . . ?
N1 P1 C1 C2 31.5(2) . . . . ?
C7 P1 C1 C2 -78.4(2) . . . . ?
Se1 P1 C1 C2 160.6(2) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
P1 C1 C2 C3 177.1(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
P1 C1 C6 C5 -176.8(2) . . . . ?
N1 P1 C7 C8 -86.5(2) . . . . ?
C1 P1 C7 C8 25.5(2) . . . . ?
Se1 P1 C7 C8 148.7(2) . . . . ?
N1 P1 C7 C12 97.4(2) . . . . ?
C1 P1 C7 C12 -150.6(2) . . . . ?
Se1 P1 C7 C12 -27.4(2) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
P1 C7 C8 C9 -175.9(2) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C7 -0.8(5) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
P1 C7 C12 C11 176.4(2) . . . . ?
N1 P2 C13 C18 -35.3(2) . . . . ?
C19 P2 C13 C18 -145.5(2) . . . . ?
Se2 P2 C13 C18 90.8(2) . . . . ?
N1 P2 C13 C14 154.5(2) . . . . ?
C19 P2 C13 C14 44.3(2) . . . . ?
Se2 P2 C13 C14 -79.5(2) . . . . ?
C18 C13 C14 C15 0.6(4) . . . . ?
P2 C13 C14 C15 171.1(2) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C13 1.0(4) . . . . ?
C14 C13 C18 C17 -1.4(4) . . . . ?
P2 C13 C18 C17 -171.8(2) . . . . ?
N1 P2 C19 C24 -79.9(2) . . . . ?
C13 P2 C19 C24 34.3(2) . . . . ?
Se2 P2 C19 C24 154.9(2) . . . . ?
N1 P2 C19 C20 95.4(2) . . . . ?
C13 P2 C19 C20 -150.4(2) . . . . ?
Se2 P2 C19 C20 -29.8(2) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
P2 C19 C20 C21 -175.1(2) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C20 C19 C24 C23 0.9(3) . . . . ?
P2 C19 C24 C23 176.1(2) . . . . ?
C22 C23 C24 C19 -1.0(4) . . . . ?
P2 N1 C25 C30 82.1(2) . . . . ?
P1 N1 C25 C30 -89.5(2) . . . . ?
P2 N1 C25 C26 -94.3(2) . . . . ?
P1 N1 C25 C26 94.1(2) . . . . ?
C30 C25 C26 O26 179.2(2) . . . . ?
N1 C25 C26 O26 -4.4(3) . . . . ?
C30 C25 C26 C27 -1.5(3) . . . . ?
N1 C25 C26 C27 175.0(2) . . . . ?
O26 C26 C27 C28 178.9(2) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C29 2.2(4) . . . . ?
C27 C28 C29 C30 -2.0(4) . . . . ?
C26 C25 C30 C29 1.7(3) . . . . ?
N1 C25 C30 C29 -174.8(2) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C27 C26 O26 C31 0.2(4) . . . . ?
C25 C26 O26 C31 179.5(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652874
