#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006451.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006451
loop_
_publ_author_name
'H\'eroux, A.'
'Brisse, F.'
_publ_section_title
;
 Diisopropyl Hydrazocarboxylate--Triphenylphosphine Oxide Adduct
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1318
_journal_page_last               1320
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C8 H16 N2 O4 , C18 H15 O1 P1'
_chemical_formula_sum            'C26 H31 N2 O5 P'
_chemical_formula_weight         482.51
_chemical_name_common
;
triphenylphosphine oxide.di-isopropyl azodicarboxylate
;
_chemical_name_systematic
;
triphenylphosphine oxide . di-isopropyl azodicarboxylate adduct
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.337(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.903(3)
_cell_length_b                   14.911(4)
_cell_length_c                   19.778(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      20.00
_cell_volume                     2597.8(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54018
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18569
_diffrn_reflns_theta_max         69.90
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        'no decay, variation 2.0'
_diffrn_standards_interval_time  30
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.61(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   4.22
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4460
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.057
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          4460
_reflns_number_total             4921
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_[local]_cod_data_source_file    bk1276.cif
_[local]_cod_data_source_block   1
_[local]_cod_chemical_formula_sum_orig 'C26 H31 N2 O5 P1'
_cod_original_cell_volume        2597.7(12)
_cod_database_code               2006451
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
P1 0.0404(2) 0.0471(2) 0.0504(2) -0.00271(19) 0.00824(17) 0.0007(2) P
O1 0.0535(8) 0.0530(7) 0.0563(7) -0.0004(6) 0.0128(6) 0.0071(6) O
C11 0.0410(10) 0.0603(11) 0.0603(11) -0.0040(8) 0.0133(8) -0.0090(9) C
C12 0.0608(13) 0.0867(16) 0.0619(12) -0.0028(11) -0.0004(10) -0.0005(11) C
C13 0.0702(16) 0.136(2) 0.0710(16) -0.0024(16) -0.0049(12) -0.0185(16) C
C14 0.0775(18) 0.151(3) 0.0856(18) -0.0172(18) 0.0022(14) -0.0487(18) C
C15 0.0898(19) 0.0935(19) 0.123(2) -0.0346(15) 0.0267(17) -0.0455(17) C
C16 0.0725(15) 0.0706(14) 0.0786(15) -0.0179(11) 0.0188(12) -0.0136(11) C
C21 0.0416(10) 0.0477(10) 0.0585(11) -0.0028(8) 0.0063(8) -0.0031(8) C
C22 0.0794(16) 0.0575(12) 0.0961(17) 0.0042(11) 0.0347(13) 0.0115(12) C
C23 0.101(2) 0.0568(13) 0.134(2) 0.0107(13) 0.0396(18) 0.0207(15) C
C24 0.0779(17) 0.0575(14) 0.135(2) 0.0124(12) 0.0184(16) -0.0079(14) C
C25 0.0619(14) 0.0744(15) 0.0855(16) 0.0077(11) 0.0163(12) -0.0148(12) C
C26 0.0479(11) 0.0619(12) 0.0594(11) 0.0007(9) 0.0069(9) -0.0032(9) C
C31 0.0410(9) 0.0505(10) 0.0526(10) -0.0013(7) 0.0070(7) 0.0007(8) C
C32 0.0482(11) 0.0758(13) 0.0534(11) -0.0072(10) 0.0074(8) 0.0050(10) C
C33 0.0531(12) 0.1013(18) 0.0614(13) -0.0051(11) 0.0179(10) 0.0062(12) C
C34 0.0409(11) 0.1081(19) 0.0799(15) -0.0080(11) 0.0121(10) 0.0003(14) C
C35 0.0465(13) 0.147(3) 0.0743(15) -0.0176(14) 0.0034(11) -0.0172(16) C
C36 0.0472(12) 0.122(2) 0.0645(13) -0.0131(12) 0.0112(10) -0.0188(13) C
O41 0.0734(10) 0.0670(9) 0.0841(10) 0.0192(8) 0.0235(8) 0.0201(8) O
O42 0.0617(9) 0.0737(10) 0.0934(11) 0.0147(7) 0.0324(8) 0.0245(8) O
N41 0.0573(10) 0.0595(10) 0.0745(11) 0.0105(8) 0.0224(9) 0.0157(8) N
C41 0.0603(12) 0.0595(12) 0.0587(11) 0.0063(9) 0.0156(9) 0.0041(9) C
C42 0.0654(15) 0.0921(17) 0.0998(18) 0.0210(13) 0.0343(13) 0.0235(15) C
C43 0.084(2) 0.177(4) 0.198(4) -0.009(2) 0.047(2) -0.099(3) C
C44 0.079(2) 0.166(3) 0.157(3) -0.018(2) 0.034(2) -0.050(3) C
O51 0.0936(12) 0.1018(12) 0.0566(9) -0.0078(10) 0.0193(8) -0.0162(8) O
O52 0.0743(10) 0.0621(8) 0.0623(8) -0.0106(7) 0.0164(7) -0.0073(7) O
N51 0.0591(10) 0.0586(9) 0.0543(9) -0.0001(8) 0.0168(8) 0.0006(7) N
C51 0.0593(12) 0.0662(12) 0.0558(11) 0.0068(10) 0.0125(9) -0.0010(10) C
C52 0.0819(16) 0.0692(14) 0.0700(14) -0.0136(12) -0.0009(12) -0.0080(11) C
C53 0.106(3) 0.0720(17) 0.187(3) 0.0055(17) -0.005(2) -0.018(2) C
C54 0.092(2) 0.0852(18) 0.112(2) -0.0220(15) 0.0062(16) 0.0130(16) C
loop_
_atom_site_label
_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_type_symbol
P1 0.47090(5) 0.63934(3) 0.32392(2) 0.0458(2) Uij P
O1 0.46653(14) 0.58368(8) 0.38627(6) 0.0538(7) Uij O
C11 0.3597(2) 0.58980(13) 0.24980(10) 0.0533(10) Uij C
C12 0.3168(3) 0.63606(16) 0.18917(11) 0.0707(13) Uij C
C13 0.2277(3) 0.5965(2) 0.13519(13) 0.0938(18) Uij C
C14 0.1799(3) 0.5109(2) 0.14088(14) 0.106(2) Uij C
C15 0.2198(3) 0.46311(19) 0.19906(15) 0.1011(19) Uij C
C16 0.3111(3) 0.50286(16) 0.25482(12) 0.0732(13) Uij C
C21 0.3953(2) 0.74971(12) 0.33284(9) 0.0494(10) Uij C
C22 0.4171(3) 0.81920(15) 0.28861(13) 0.0755(14) Uij C
C23 0.3467(3) 0.90116(16) 0.29368(16) 0.0951(19) Uij C
C24 0.2593(3) 0.91431(16) 0.34523(16) 0.0900(18) Uij C
C25 0.2402(3) 0.84712(15) 0.39009(13) 0.0734(13) Uij C
C26 0.3065(2) 0.76457(13) 0.38398(10) 0.0565(11) Uij C
C31 0.6617(2) 0.65451(12) 0.30697(9) 0.0480(10) Uij C
C32 0.7090(2) 0.64412(14) 0.24418(10) 0.0592(11) Uij C
C33 0.8599(2) 0.65606(17) 0.23724(11) 0.0710(14) Uij C
C34 0.9626(2) 0.68013(18) 0.29184(12) 0.0760(15) Uij C
C35 0.9176(3) 0.6903(2) 0.35457(12) 0.0899(18) Uij C
C36 0.7680(2) 0.67671(19) 0.36258(11) 0.0775(15) Uij C
O41 0.79346(17) 0.31222(10) 0.46832(8) 0.0736(9) Uij O
O42 0.84238(16) 0.43451(10) 0.40706(8) 0.0742(9) Uij O
N41 0.61929(19) 0.42167(11) 0.44007(9) 0.0625(10) Uij N
C41 0.7556(2) 0.38201(13) 0.44059(10) 0.0588(11) Uij C
C42 0.9978(3) 0.40290(18) 0.40520(13) 0.0836(16) Uij C
C43 1.0029(4) 0.3534(3) 0.3440(2) 0.150(3) Uij C
C44 1.0982(3) 0.4825(3) 0.41142(18) 0.132(3) Uij C
O51 0.4487(2) 0.28322(12) 0.37990(7) 0.0832(10) Uij O
O52 0.35648(17) 0.26473(9) 0.48008(7) 0.0656(8) Uij O
N51 0.50879(19) 0.37798(11) 0.46981(8) 0.0565(9) Uij N
C51 0.4410(2) 0.30623(14) 0.43774(10) 0.0600(11) Uij C
C52 0.2943(3) 0.17732(15) 0.45816(12) 0.0749(14) Uij C
C53 0.4107(4) 0.1085(2) 0.4774(2) 0.124(3) Uij C
C54 0.1538(3) 0.16540(19) 0.49025(15) 0.0973(18) Uij C
H12 0.344(3) 0.6936(16) 0.1839(12) 0.102(8) Uiso H
H13 0.211(3) 0.633(2) 0.0900(15) 0.150(11) Uiso H
H14 0.113(3) 0.4819(18) 0.1051(12) 0.125(9) Uiso H
H15 0.196(3) 0.4040(17) 0.2067(12) 0.114(9) Uiso H
H16 0.341(2) 0.4698(11) 0.2912(8) 0.056(5) Uiso H
H22 0.479(2) 0.8092(14) 0.2561(10) 0.083(7) Uiso H
H23 0.352(3) 0.9485(18) 0.2572(13) 0.124(9) Uiso H
H24 0.207(3) 0.9746(18) 0.3443(13) 0.129(10) Uiso H
H25 0.184(2) 0.8533(14) 0.4236(10) 0.081(7) Uiso H
H26 0.295(2) 0.7177(12) 0.4149(9) 0.061(5) Uiso H
H32 0.641(2) 0.6285(12) 0.2048(9) 0.064(6) Uiso H
H33 0.890(3) 0.6481(15) 0.1950(12) 0.095(7) Uiso H
H34 1.065(2) 0.6875(15) 0.2865(10) 0.088(7) Uiso H
H35 0.979(3) 0.7085(18) 0.3931(12) 0.121(9) Uiso H
H36 0.733(3) 0.6883(17) 0.4074(12) 0.111(8) Uiso H
HN41 0.593(2) 0.4672(12) 0.4180(9) 0.069(6) Uiso H
HN51 0.513(2) 0.3847(12) 0.5152(9) 0.063(5) Uiso H
H52 0.268(3) 0.1854(16) 0.4109(11) 0.099(8) Uiso H
H43C 1.103 0.333 0.343 0.1633 Uiso H
H43A 0.936 0.303 0.343 0.1633 Uiso H
H43B 0.972 0.391 0.306 0.1633 Uiso H
H44C 1.090 0.513 0.453 0.1446 Uiso H
H44A 1.200 0.464 0.411 0.1446 Uiso H
H44B 1.068 0.522 0.374 0.1446 Uiso H
H42 1.049(3) 0.3934(16) 0.4493(12) 0.108(8) Uiso H
H53C 0.371 0.051 0.463 0.1317 Uiso H
H53A 0.497 0.121 0.456 0.1317 Uiso H
H53B 0.439 0.109 0.526 0.1317 Uiso H
H54C 0.109 0.109 0.477 0.1064 Uiso H
H54A 0.179 0.168 0.539 0.1064 Uiso H
H54B 0.084 0.212 0.475 0.1064 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P 0.283 0.434 'International Tables Vol. IV Table 2.2B'
O 0.047 0.032 'International Tables Vol. IV Table 2.2B'
N 0.029 0.018 'International Tables Vol. IV Table 2.2B'
C 0.017 0.009 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 P1 C11 111.50(10) y
O1 P1 C21 111.90(10) y
O1 P1 C31 111.30(10) y
C11 P1 C21 106.60(10) y
C11 P1 C31 108.80(10) y
C21 P1 C31 106.40(10) y
P1 C11 C12 123.3(2) y
P1 C11 C16 118.0(2) y
C12 C11 C16 118.8(2) y
C11 C12 C13 121.1(2) y
C11 C12 H12 122.0(2) ?
C13 C12 H12 117.1(15) ?
C12 C13 C14 119.6(3) y
C12 C13 H13 116.2(17) ?
C14 C13 H13 123.9(17) ?
C13 C14 C15 121.2(2) y
C13 C14 H14 122.2(16) ?
C15 C14 H14 116.5(16) ?
C14 C15 C16 119.7(3) y
C14 C15 H15 127.0(15) ?
C16 C15 H15 113.3(15) ?
C11 C16 C15 119.6(2) y
C11 C16 H16 121.8(11) ?
C15 C16 H16 118.5(11) ?
P1 C21 C22 122.3(2) y
P1 C21 C26 118.60(10) y
C22 C21 C26 119.1(2) y
C21 C22 C23 120.5(2) y
C21 C22 H22 118.2(13) ?
C23 C22 H22 121.3(13) ?
C22 C23 C24 119.2(2) y
C22 C23 H23 119.5(15) ?
C24 C23 H23 121.1(15) ?
C23 C24 C25 120.8(2) y
C23 C24 H24 114.7(14) ?
C25 C24 H24 124.4(14) ?
C24 C25 C26 120.2(2) y
C24 C25 H25 122.9(13) ?
C26 C25 H25 116.9(13) ?
C21 C26 C25 120.2(2) y
C21 C26 H26 118.6(11) ?
C25 C26 H26 121.2(11) ?
P1 C31 C32 125.20(10) y
P1 C31 C36 116.10(10) y
C32 C31 C36 118.7(2) y
C31 C32 C33 120.3(2) y
C31 C32 H32 121.7(11) ?
C33 C32 H32 118.0(11) ?
C32 C33 C34 120.5(2) y
C32 C33 H33 119.4(14) ?
C34 C33 H33 120.1(14) ?
C33 C34 C35 112.0(2) y
C33 C34 H34 119.6(13) ?
C35 C34 H34 120.4(13) ?
C34 C35 C36 120.2(2) y
C34 C35 H35 125.0(16) ?
C36 C35 H35 114.8(16) ?
C31 C36 C35 120.3(2) y
C31 C36 H36 119.1(15) ?
C35 C36 H36 120.4(15) ?
C41 O42 C42 116.0(2) y
C41 N41 N51 119.1(2) y
C41 N41 HN41 123.4(13) ?
N51 N41 HN41 116.9(13) ?
O41 C41 O42 126.0(2) y
O41 C41 N41 125.2(2) y
O42 C41 N41 108.8(2) y
O42 C42 C43 109.5(2) y
O42 C42 C44 107.5(2) y
O42 C42 H42 110.9(15) ?
C43 C42 C44 113.2(3) y
C43 C42 H42 130.2(15) ?
C44 C42 H42 80.7(15) ?
C42 C43 H43C 109.5(3) ?
C42 C43 H43A 109.5(3) ?
C42 C43 H43B 109.4(3) ?
H43C C43 H43A 109.6(4) ?
H43C C43 H43B 109.4(4) ?
H43A C43 H43B 109.4(4) ?
C42 C44 H44C 109.4(3) ?
C42 C44 H44A 109.4(3) ?
C42 C44 H44B 109.5(3) ?
C42 C44 H42 34.8(9) ?
H44C C44 H44A 109.4(3) ?
H44C C44 H44B 109.6(4) ?
H44C C44 H42 85.8(9) ?
H44A C44 H44B 109.6(3) ?
H44A C44 H42 95.0(9) ?
H44B C44 H42 143.4(9) ?
C51 O52 C52 116.5(2) y
N41 N51 C51 118.3(2) y
N41 N51 HN51 116.5(12) ?
C51 N51 HN51 120.7(12) ?
O51 C51 O52 124.8(2) y
O51 C51 N51 126.3(2) y
O52 C51 N51 108.9(2) y
O52 C52 C53 108.9(2) y
O52 C52 C54 106.6(2) y
O52 C52 H52 102.2(15) ?
C53 C52 C54 114.2(2) y
C53 C52 H52 114.5(14) ?
C54 C52 H52 109.5(15) ?
C52 C53 H53C 109.5(3) ?
C52 C53 H53A 109.5(3) ?
C52 C53 H53B 109.4(3) ?
C52 C54 H54C 109.5(3) ?
C52 C54 H54A 109.5(3) ?
C52 C54 H54B 109.5(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 1.4916(13) y
P1 C11 1.8041(19) y
P1 C21 1.7964(18) y
P1 C31 1.7929(18) y
C11 C12 1.388(3) y
C11 C16 1.375(3) y
C12 C13 1.368(3) y
C12 H12 0.90(2) ?
C13 C14 1.355(5) y
C13 H13 1.04(3) ?
C14 C15 1.357(5) y
C14 H14 0.96(3) ?
C15 C16 1.403(3) y
C15 H15 0.92(3) ?
C16 H16 0.880(17) ?
C21 C22 1.388(3) y
C21 C26 1.388(3) y
C22 C23 1.383(3) y
C22 H22 0.92(2) ?
C23 C24 1.384(4) y
C23 H23 1.02(3) ?
C24 C25 1.365(4) y
C24 H24 1.01(3) ?
C25 C26 1.378(3) y
C25 H25 0.89(2) ?
C26 H26 0.944(18) ?
C31 C32 1.377(3) y
C31 C36 1.383(3) y
C32 C33 1.382(3) y
C32 H32 0.946(19) ?
C33 C34 1.358(3) y
C33 H33 0.92(2) ?
C34 C35 1.366(3) y
C34 H34 0.94(2) ?
C35 C36 1.379(3) y
C35 H35 0.91(3) ?
C36 H36 1.00(2) ?
O41 C41 1.202(2) y
O42 C41 1.341(2) y
O42 C42 1.468(3) y
N41 C41 1.348(3) y
N41 N51 1.381(2) y
N41 HN41 0.823(19) ?
C42 C43 1.423(4) y
C42 C44 1.479(4) y
C42 H42 0.93(2) ?
C43 H43C 0.949(3) ?
C43 H43A 0.949(4) ?
C43 H43B 0.951(5) ?
C44 H44C 0.950(3) ?
C44 H44A 0.950(3) ?
C44 H44B 0.948(4) ?
C44 H42 1.62(2) ?
O51 C51 1.206(2) y
O52 C51 1.354(2) y
O52 C52 1.457(3) y
N51 C51 1.342(3) y
N51 HN51 0.899(18) ?
C52 C53 1.469(4) y
C52 C54 1.493(4) y
C52 H52 0.94(2) ?
C53 H53C 0.950(3) ?
C53 H53A 0.949(4) ?
C53 H53B 0.951(4) ?
C54 H54C 0.950(3) ?
C54 H54A 0.950(3) ?
C54 H54B 0.950(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_publ_flag
O1 P1 C11 C12 165.3(3) n
O1 P1 C11 C16 -12.4(2) n
C21 P1 C11 C12 42.9(2) n
C21 P1 C11 C16 -134.8(3) n
C31 P1 C11 C12 -71.4(2) n
C31 P1 C11 C16 110.8(3) n
O1 P1 C21 C22 165.7(3) n
O1 P1 C21 C26 -17.2(2) n
C11 P1 C21 C22 -72.2(2) n
C11 P1 C21 C26 105.0(2) n
C31 P1 C21 C22 43.9(2) n
C31 P1 C21 C26 -139.0(3) n
O1 P1 C31 C32 133.3(3) n
O1 P1 C31 C36 -45.4(2) n
C11 P1 C31 C32 9.9(2) n
C11 P1 C31 C36 -168.8(3) n
C21 P1 C31 C32 -104.6(2) n
C21 P1 C31 C36 76.7(2) n
P1 C11 C12 C13 -177.6(4) n
C16 C11 C12 C13 0.1(3) n
P1 C11 C16 C15 177.7(4) n
C12 C11 C16 C15 -0.1(2) n
C11 C12 C13 C14 0.2(2) n
C12 C13 C14 C15 -0.6(3) n
C13 C14 C15 C16 0.6(3) n
C14 C15 C16 C11 -0.2(2) n
P1 C21 C22 C23 174.7(4) n
C26 C21 C22 C23 -2.4(2) n
P1 C21 C26 C25 -176.6(4) n
C22 C21 C26 C25 0.6(2) n
C21 C22 C23 C24 2.6(2) n
C22 C23 C24 C25 -1.0(2) n
C23 C24 C25 C26 -0.8(2) n
C24 C25 C26 C21 1.1(2) n
P1 C31 C32 C33 -178.9(4) n
C36 C31 C32 C33 -0.2(2) n
P1 C31 C36 C35 -179.6(4) n
C32 C31 C36 C35 1.6(2) n
C31 C32 C33 C34 -1.5(2) n
C32 C33 C34 C35 1.8(2) n
C33 C34 C35 C36 -0.4(2) n
C34 C35 C36 C31 -1.4(2) n
C42 O42 C41 O41 -0.5(2) n
C42 O42 C41 N41 177.6(4) n
C41 O42 C42 C43 94.3(4) n
C41 O42 C42 C44 -142.4(5) n
N51 N41 C41 O41 -4.1(2) n
N51 N41 C41 O42 177.8(4) n
C41 N41 N51 C51 -72.3(3) n
C52 O52 C51 O51 11.9(2) n
C52 O52 C51 N51 -170.3(4) n
C51 O52 C52 C53 83.3(4) n
C51 O52 C52 C54 -153.1(4) n
N41 N51 C51 O51 -12.5(2) n
N41 N51 C51 O52 169.8(4) n