#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:34:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/12/7231204.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_7231204
loop_
_publ_author_name
'Emami, Marzieh'
'Ślepokura, Katarzyna Anna'
'Trzebiatowska, Monika'
'Noshiranzadeh, Nader'
'Kinzhybalo, Vasyl'
_publ_section_title
;
 Oxyanion clusters with antielectrostatic hydrogen bonding (AEHB) in
 tetraalkylammonium hypodiphosphates
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5209
_journal_paper_doi               10.1039/C8CE00880A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '[(C16 H36 N), (H3 O6 P2)], 0.75(H4 O6 P2)'
_chemical_formula_sum            'C16 H42 N O10.5 P3.5'
_chemical_formula_weight         524.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-04 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.60(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.781(2)
_cell_length_b                   15.964(3)
_cell_length_c                   31.201(6)
_cell_measurement_reflns_used    8353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.82
_cell_volume                     5294.7(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4-CCD, Sapphire2, large Be window'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.824
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0641P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6905
_reflns_number_total             10401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00880a2.cif
_cod_data_source_block           3_hyptbu11
_cod_depositor_comments
'Adding full bibliography for 7231199--7231204.cif.'
_cod_original_formula_sum        'C16 H42 N O10.50 P3.50'
_cod_database_code               7231204
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
P1A P 0.80026(8) -0.16835(5) 0.74796(3) 0.0190(2) Uani 1 1 d . . . . .
P2A P 0.72102(8) -0.07328(5) 0.78525(3) 0.0179(2) Uani 1 1 d . . . . .
O1A O 0.8119(2) -0.13223(14) 0.70520(7) 0.0239(5) Uani 1 1 d . . . . .
O2A O 0.7060(2) -0.24213(14) 0.74369(8) 0.0264(6) Uani 1 1 d DG . . . .
H2A H 0.7274 -0.2892 0.7544 0.040 Uiso 1 1 d DG U . . .
O3A O 0.9301(2) -0.19595(14) 0.77284(7) 0.0210(5) Uani 1 1 d DG . . . .
H3A H 0.9516 -0.1974 0.8000 0.031 Uiso 1 1 d DG U . . .
O4A O 0.59097(19) -0.05426(13) 0.76200(7) 0.0202(5) Uani 1 1 d . . . . .
O5A O 0.7194(2) -0.10611(14) 0.83133(7) 0.0220(5) Uani 1 1 d DG . . . .
H5A H 0.7854 -0.1045 0.8499 0.033 Uiso 1 1 d DG U . . .
O6A O 0.8153(2) 0.00042(14) 0.78891(7) 0.0210(5) Uani 1 1 d DG . . . .
H6A H 0.8022 0.0359 0.7688 0.032 Uiso 1 1 d DG U . . .
P1B P 0.55432(8) 0.04979(5) 0.65750(3) 0.0209(2) Uani 1 1 d . . . . .
P2B P 0.74916(8) 0.08783(5) 0.68032(3) 0.0193(2) Uani 1 1 d . . . . .
O1B O 0.5337(2) 0.03862(14) 0.60963(7) 0.0275(6) Uani 1 1 d . . . . .
O2B O 0.5259(2) -0.03149(14) 0.68075(7) 0.0236(5) Uani 1 1 d DG . . . .
H2B H 0.5498 -0.0294 0.7078 0.035 Uiso 1 1 d DG U . . .
O3B O 0.4701(2) 0.11893(14) 0.67332(8) 0.0253(6) Uani 1 1 d DG . . . .
H3B H 0.4794 0.1673 0.6638 0.038 Uiso 1 1 d DG U . . .
O4B O 0.7801(2) 0.16139(13) 0.65442(7) 0.0236(5) Uani 1 1 d . . . . .
O5B O 0.7606(2) 0.10662(13) 0.72854(7) 0.0207(5) Uani 1 1 d . . . . .
O6B O 0.8314(2) 0.01175(14) 0.67167(8) 0.0241(5) Uani 1 1 d DG . . . .
H6B H 0.8187 -0.0350 0.6825 0.036 Uiso 1 1 d DG U . . .
P1C P 0.58174(9) 0.23479(6) 0.55986(3) 0.0218(2) Uani 1 1 d . . . . .
P2C P 0.50802(8) 0.31752(5) 0.60504(3) 0.0191(2) Uani 1 1 d . . . . .
O1C O 0.5731(2) 0.27819(14) 0.51727(7) 0.0252(6) Uani 1 1 d . . . . .
O2C O 0.7173(2) 0.21198(15) 0.57952(7) 0.0257(6) Uani 1 1 d DG . . . .
H2C H 0.7318 0.1986 0.6059 0.039 Uiso 1 1 d DG U . . .
O3C O 0.4948(2) 0.15703(14) 0.55467(7) 0.0269(6) Uani 1 1 d DG . . . .
H3C H 0.5207 0.1240 0.5752 0.040 Uiso 1 1 d DG U . . .
O4C O 0.5039(2) 0.27074(13) 0.64681(7) 0.0216(5) Uani 1 1 d . . . . .
O5C O 0.5897(2) 0.39546(13) 0.61027(7) 0.0227(5) Uani 1 1 d . . . . .
O6C O 0.3706(2) 0.33788(15) 0.58343(7) 0.0246(6) Uani 1 1 d DG . . . .
H6C H 0.3647 0.3656 0.5603 0.037 Uiso 1 1 d DG U . . .
P1D P 0.60246(9) 0.50039(6) 0.50660(4) 0.0224(3) Uani 0.887(3) 1 d D . P A 4
O1D O 0.6542(4) 0.5718(2) 0.48496(18) 0.0243(11) Uani 0.887(3) 1 d D . P A 4
O2D O 0.6459(5) 0.4143(2) 0.49132(19) 0.0329(11) Uani 0.887(3) 1 d DG . P A 4
H2D H 0.6278 0.3728 0.5057 0.049 Uiso 0.887(3) 1 d DG U P A 4
O3D O 0.6389(3) 0.51111(18) 0.55674(9) 0.0338(8) Uani 0.887(3) 1 d DG . P A 4
H3D H 0.6155 0.4757 0.5737 0.051 Uiso 0.887(3) 1 d DG U P A 4
P1X P 0.5720(8) 0.4924(5) 0.4793(3) 0.025(3) Uiso 0.113(3) 1 d D . P A 2
O1X O 0.644(3) 0.5702(14) 0.4753(9) 0.021(12) Uiso 0.113(3) 1 d D . P A 2
O2X O 0.655(3) 0.4208(12) 0.5022(9) 0.013(9) Uiso 0.113(3) 1 d DG . P A 2
H2X H 0.6278 0.3728 0.5057 0.019 Uiso 0.113(3) 1 d G U P A 2
O3X O 0.5043(18) 0.4656(11) 0.4333(4) 0.033(6) Uiso 0.113(3) 1 d D . P A 2
H3X H 0.4280 0.4790 0.4303 0.050 Uiso 0.113(3) 1 calc R U P A 2
N1A N 1.1489(2) 0.28788(17) 0.68914(9) 0.0216(6) Uani 1 1 d . . . . .
C1A C 1.1986(3) 0.2270(2) 0.65852(10) 0.0220(8) Uani 1 1 d . . . . .
H1A1 H 1.2544 0.2582 0.6420 0.026 Uiso 1 1 calc R U . . .
H1A2 H 1.2507 0.1844 0.6762 0.026 Uiso 1 1 calc R U . . .
C2A C 1.0998(3) 0.1819(2) 0.62632(11) 0.0255(8) Uani 1 1 d . . . . .
H2A1 H 1.0473 0.2234 0.6079 0.031 Uiso 1 1 calc R U . . .
H2A2 H 1.0443 0.1489 0.6422 0.031 Uiso 1 1 calc R U . . .
C3A C 1.1639(3) 0.1238(2) 0.59773(11) 0.0291(9) Uani 1 1 d . . . . .
H3A1 H 1.2143 0.1577 0.5804 0.035 Uiso 1 1 calc R U . . .
H3A2 H 1.2218 0.0857 0.6164 0.035 Uiso 1 1 calc R U . . .
C4A C 1.0679(4) 0.0722(3) 0.56726(13) 0.0405(10) Uani 1 1 d . . . . .
H4A1 H 1.0122 0.1099 0.5480 0.061 Uiso 1 1 calc R U . . .
H4A2 H 1.0179 0.0386 0.5844 0.061 Uiso 1 1 calc R U . . .
H4A3 H 1.1118 0.0351 0.5498 0.061 Uiso 1 1 calc R U . . .
C5A C 1.2634(3) 0.3315(2) 0.71463(11) 0.0262(8) Uani 1 1 d . . . . .
H5A1 H 1.3074 0.3616 0.6938 0.031 Uiso 1 1 calc R U . . .
H5A2 H 1.3216 0.2882 0.7291 0.031 Uiso 1 1 calc R U . . .
C6A C 1.2363(3) 0.3938(2) 0.74912(11) 0.0280(8) Uani 1 1 d . . . . .
H6A1 H 1.1896 0.4425 0.7349 0.034 Uiso 1 1 calc R U . . .
H6A2 H 1.1835 0.3667 0.7683 0.034 Uiso 1 1 calc R U . . .
C7A C 1.3590(3) 0.4228(2) 0.77590(12) 0.0322(9) Uani 1 1 d . . . . .
H7A1 H 1.4092 0.4526 0.7568 0.039 Uiso 1 1 calc R U . . .
H7A2 H 1.4078 0.3735 0.7883 0.039 Uiso 1 1 calc R U . . .
C8A C 1.3367(4) 0.4809(2) 0.81273(13) 0.0377(10) Uani 1 1 d . . . . .
H8A1 H 1.2869 0.5293 0.8006 0.056 Uiso 1 1 calc R U . . .
H8A2 H 1.4178 0.5002 0.8287 0.056 Uiso 1 1 calc R U . . .
H8A3 H 1.2912 0.4506 0.8326 0.056 Uiso 1 1 calc R U . . .
C9A C 1.0606(3) 0.3514(2) 0.66344(11) 0.0253(8) Uani 1 1 d . . . . .
H9A1 H 0.9848 0.3214 0.6489 0.030 Uiso 1 1 calc R U . . .
H9A2 H 1.0332 0.3915 0.6842 0.030 Uiso 1 1 calc R U . . .
C10A C 1.1145(3) 0.4009(2) 0.62931(11) 0.0300(9) Uani 1 1 d . . . . .
H10A H 1.1441 0.3618 0.6085 0.036 Uiso 1 1 calc R U . . .
H10B H 1.1876 0.4341 0.6435 0.036 Uiso 1 1 calc R U . . .
C11A C 1.0157(4) 0.4592(3) 0.60497(14) 0.0526(13) Uani 1 1 d . . . . .
H11A H 0.9823 0.4955 0.6261 0.063 Uiso 1 1 calc R U . . .
H11B H 0.9450 0.4254 0.5896 0.063 Uiso 1 1 calc R U . . .
C12A C 1.0683(5) 0.5146(3) 0.57183(15) 0.0663(16) Uani 1 1 d . . . . .
H12A H 1.1099 0.4793 0.5528 0.099 Uiso 1 1 calc R U . . .
H12B H 1.1292 0.5543 0.5873 0.099 Uiso 1 1 calc R U . . .
H12C H 0.9992 0.5455 0.5543 0.099 Uiso 1 1 calc R U . . .
C13A C 1.0739(3) 0.2436(2) 0.71939(10) 0.0222(8) Uani 1 1 d . . . . .
H13A H 1.0092 0.2083 0.7017 0.027 Uiso 1 1 calc R U . . .
H13B H 1.0294 0.2863 0.7341 0.027 Uiso 1 1 calc R U . . .
C14A C 1.1510(3) 0.1884(2) 0.75408(11) 0.0250(8) Uani 1 1 d . . . . .
H14A H 1.2044 0.1499 0.7402 0.030 Uiso 1 1 calc R U . . .
H14B H 1.2069 0.2240 0.7750 0.030 Uiso 1 1 calc R U . . .
C15A C 1.0652(3) 0.1377(2) 0.77823(12) 0.0312(9) Uani 1 1 d . . . . .
H15A H 1.0126 0.1001 0.7574 0.037 Uiso 1 1 calc R U . . .
H15B H 1.0083 0.1763 0.7905 0.037 Uiso 1 1 calc R U . . .
C16A C 1.1379(4) 0.0854(2) 0.81482(12) 0.0365(10) Uani 1 1 d . . . . .
H16A H 1.1945 0.0471 0.8029 0.055 Uiso 1 1 calc R U . . .
H16B H 1.0787 0.0530 0.8289 0.055 Uiso 1 1 calc R U . . .
H16C H 1.1872 0.1225 0.8362 0.055 Uiso 1 1 calc R U . . .
N1B N 0.2547(3) 0.21805(18) 0.42454(9) 0.0245(7) Uani 1 1 d . . . . .
C1B C 0.3930(3) 0.2404(2) 0.42861(11) 0.0265(8) Uani 1 1 d . . . . .
H1B1 H 0.3999 0.3020 0.4266 0.032 Uiso 1 1 calc R U . . .
H1B2 H 0.4355 0.2238 0.4580 0.032 Uiso 1 1 calc R U . . .
C2B C 0.4645(3) 0.2018(2) 0.39576(12) 0.0330(9) Uani 1 1 d . . . . .
H2B1 H 0.4218 0.2151 0.3659 0.040 Uiso 1 1 calc R U . . .
H2B2 H 0.4670 0.1401 0.3992 0.040 Uiso 1 1 calc R U . . .
C3B C 0.5984(4) 0.2369(2) 0.40301(13) 0.0355(9) Uani 1 1 d . . . . .
H3B1 H 0.5952 0.2975 0.3963 0.043 Uiso 1 1 calc R U . . .
H3B2 H 0.6362 0.2301 0.4340 0.043 Uiso 1 1 calc R U . . .
C4B C 0.6812(4) 0.1933(3) 0.37487(15) 0.0498(12) Uani 1 1 d . . . . .
H4B1 H 0.6890 0.1339 0.3827 0.075 Uiso 1 1 calc R U . . .
H4B2 H 0.7647 0.2193 0.3796 0.075 Uiso 1 1 calc R U . . .
H4B3 H 0.6432 0.1987 0.3442 0.075 Uiso 1 1 calc R U . . .
C5B C 0.2092(3) 0.2620(2) 0.46216(11) 0.0251(8) Uani 1 1 d . . . . .
H5B1 H 0.2603 0.2420 0.4896 0.030 Uiso 1 1 calc R U . . .
H5B2 H 0.2254 0.3228 0.4599 0.030 Uiso 1 1 calc R U . . .
C6B C 0.0715(3) 0.2501(2) 0.46527(12) 0.0294(9) Uani 1 1 d . . . . .
H6B1 H 0.0525 0.1896 0.4666 0.035 Uiso 1 1 calc R U . . .
H6B2 H 0.0185 0.2737 0.4391 0.035 Uiso 1 1 calc R U . . .
C7B C 0.0410(3) 0.2936(2) 0.50569(12) 0.0331(9) Uani 1 1 d . . . . .
H7B1 H 0.0655 0.3533 0.5051 0.040 Uiso 1 1 calc R U . . .
H7B2 H 0.0909 0.2676 0.5318 0.040 Uiso 1 1 calc R U . . .
C8B C -0.0983(4) 0.2876(3) 0.50863(15) 0.0512(12) Uani 1 1 d . . . . .
H8B1 H -0.1474 0.3183 0.4844 0.077 Uiso 1 1 calc R U . . .
H8B2 H -0.1130 0.3120 0.5362 0.077 Uiso 1 1 calc R U . . .
H8B3 H -0.1242 0.2287 0.5073 0.077 Uiso 1 1 calc R U . . .
C9B C 0.1807(3) 0.2467(2) 0.38130(11) 0.0280(8) Uani 1 1 d . . . . .
H9B1 H 0.2164 0.2190 0.3577 0.034 Uiso 1 1 calc R U . . .
H9B2 H 0.0929 0.2270 0.3793 0.034 Uiso 1 1 calc R U . . .
C10B C 0.1785(4) 0.3396(2) 0.37331(12) 0.0351(9) Uani 1 1 d . . . . .
H10C H 0.2658 0.3611 0.3775 0.042 Uiso 1 1 calc R U . . .
H10D H 0.1340 0.3677 0.3946 0.042 Uiso 1 1 calc R U . . .
C11B C 0.1133(4) 0.3601(2) 0.32763(12) 0.0363(10) Uani 1 1 d . . . . .
H11C H 0.1173 0.4214 0.3233 0.044 Uiso 1 1 calc R U . . .
H11D H 0.1603 0.3331 0.3067 0.044 Uiso 1 1 calc R U . . .
C12B C -0.0224(4) 0.3330(3) 0.31721(15) 0.0574(14) Uani 1 1 d . . . . .
H12D H -0.0269 0.2717 0.3175 0.086 Uiso 1 1 calc R U . . .
H12E H -0.0595 0.3538 0.2884 0.086 Uiso 1 1 calc R U . . .
H12F H -0.0688 0.3559 0.3390 0.086 Uiso 1 1 calc R U . . .
C13B C 0.2379(3) 0.1239(2) 0.42704(11) 0.0273(8) Uani 1 1 d . . . . .
H13C H 0.1466 0.1115 0.4224 0.033 Uiso 1 1 calc R U . . .
H13D H 0.2727 0.0978 0.4028 0.033 Uiso 1 1 calc R U . . .
C14B C 0.2984(4) 0.0825(2) 0.46905(12) 0.0404(10) Uani 1 1 d . . . . .
H14C H 0.3910 0.0871 0.4718 0.048 Uiso 1 1 calc R U . . .
H14D H 0.2726 0.1128 0.4938 0.048 Uiso 1 1 calc R U . . .
C15B C 0.2639(4) -0.0062(2) 0.47128(13) 0.0452(11) Uani 1 1 d . . . . .
H15C H 0.2887 -0.0356 0.4461 0.054 Uiso 1 1 calc R U . . .
H15D H 0.1712 -0.0100 0.4683 0.054 Uiso 1 1 calc R U . . .
C16B C 0.3209(4) -0.0519(2) 0.51194(13) 0.0422(10) Uani 1 1 d . . . . .
H16D H 0.4104 -0.0619 0.5115 0.063 Uiso 1 1 calc R U . . .
H16E H 0.2778 -0.1056 0.5134 0.063 Uiso 1 1 calc R U . . .
H16F H 0.3117 -0.0180 0.5374 0.063 Uiso 1 1 calc R U . . .
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_3
_geom_angle_publ_flag
O1A P1A O2A 111.90(14) . yes
O1A P1A O3A 110.96(13) . yes
O2A P1A O3A 110.67(13) . yes
O1A P1A P2A 108.13(10) . yes
O2A P1A P2A 105.46(10) . yes
O3A P1A P2A 109.52(10) . yes
O4A P2A O5A 111.56(13) . yes
O4A P2A O6A 115.60(13) . yes
O5A P2A O6A 107.51(13) . yes
O4A P2A P1A 107.58(10) . yes
O5A P2A P1A 109.29(10) . yes
O6A P2A P1A 104.98(10) . yes
P1A O2A H2A 121.0 . ?
P1A O3A H3A 126.0 . ?
P2A O5A H5A 119.8 . ?
P2A O6A H6A 115.6 . ?
O1B P1B O2B 111.36(13) . yes
O1B P1B O3B 113.95(13) . yes
O2B P1B O3B 105.95(14) . yes
O1B P1B P2B 109.60(11) . yes
O2B P1B P2B 109.62(10) . yes
O3B P1B P2B 106.15(10) . yes
O4B P2B O5B 113.08(13) . yes
O4B P2B O6B 109.57(13) . yes
O5B P2B O6B 111.83(13) . yes
O4B P2B P1B 109.32(10) . yes
O5B P2B P1B 106.98(10) . yes
O6B P2B P1B 105.74(10) . yes
P1B O2B H2B 112.8 . ?
P1B O3B H3B 115.3 . ?
P2B O6B H6B 119.2 . ?
O1C P1C O2C 112.44(14) . yes
O1C P1C O3C 109.49(13) . yes
O2C P1C O3C 111.85(14) . yes
O1C P1C P2C 108.72(10) . yes
O2C P1C P2C 108.18(10) . yes
O3C P1C P2C 105.90(11) . yes
O4C P2C O5C 114.40(13) . yes
O4C P2C O6C 108.31(13) . yes
O5C P2C O6C 111.64(13) . yes
O4C P2C P1C 109.00(10) . yes
O5C P2C P1C 107.42(10) . yes
O6C P2C P1C 105.68(10) . yes
P1C O2C H2C 117.5 . ?
P1C O3C H3C 107.7 . ?
P2C O6C H6C 114.3 . ?
O1D P1D O2D 112.7(2) . yes
O1D P1D O3D 108.8(3) . yes
O2D P1D O3D 111.5(2) . yes
O1D P1D P1D 111.5(2) 3_666 yes
O2D P1D P1D 106.6(2) 3_666 yes
O3D P1D P1D 105.60(14) 3_666 yes
P1D O2D H2D 115.1 . ?
P1D O3D H3D 120.4 . ?
O1X P1X O2X 112.7(4) . ?
O1X P1X O3X 108.8(4) . ?
O2X P1X O3X 111.6(4) . ?
O1X P1X P1X 113.0(16) 3_666 ?
O2X P1X P1X 103.0(15) 3_666 ?
O3X P1X P1X 107.7(10) 3_666 ?
P1X O2X H2X 122.8 . ?
P1X O3X H3X 109.5 . ?
C13A N1A C5A 111.0(3) . ?
C13A N1A C1A 111.9(3) . ?
C5A N1A C1A 106.3(2) . ?
C13A N1A C9A 106.7(2) . ?
C5A N1A C9A 110.6(3) . ?
C1A N1A C9A 110.4(2) . ?
C2A C1A N1A 115.9(3) . ?
C2A C1A H1A1 108.3 . ?
N1A C1A H1A1 108.3 . ?
C2A C1A H1A2 108.3 . ?
N1A C1A H1A2 108.3 . ?
H1A1 C1A H1A2 107.4 . ?
C1A C2A C3A 109.7(3) . ?
C1A C2A H2A1 109.7 . ?
C3A C2A H2A1 109.7 . ?
C1A C2A H2A2 109.7 . ?
C3A C2A H2A2 109.7 . ?
H2A1 C2A H2A2 108.2 . ?
C4A C3A C2A 111.4(3) . ?
C4A C3A H3A1 109.3 . ?
C2A C3A H3A1 109.3 . ?
C4A C3A H3A2 109.3 . ?
C2A C3A H3A2 109.3 . ?
H3A1 C3A H3A2 108.0 . ?
C3A C4A H4A1 109.5 . ?
C3A C4A H4A2 109.5 . ?
H4A1 C4A H4A2 109.5 . ?
C3A C4A H4A3 109.5 . ?
H4A1 C4A H4A3 109.5 . ?
H4A2 C4A H4A3 109.5 . ?
N1A C5A C6A 115.6(3) . ?
N1A C5A H5A1 108.4 . ?
C6A C5A H5A1 108.4 . ?
N1A C5A H5A2 108.4 . ?
C6A C5A H5A2 108.4 . ?
H5A1 C5A H5A2 107.4 . ?
C7A C6A C5A 109.6(3) . ?
C7A C6A H6A1 109.7 . ?
C5A C6A H6A1 109.7 . ?
C7A C6A H6A2 109.7 . ?
C5A C6A H6A2 109.7 . ?
H6A1 C6A H6A2 108.2 . ?
C6A C7A C8A 111.7(3) . ?
C6A C7A H7A1 109.3 . ?
C8A C7A H7A1 109.3 . ?
C6A C7A H7A2 109.3 . ?
C8A C7A H7A2 109.3 . ?
H7A1 C7A H7A2 108.0 . ?
C7A C8A H8A1 109.5 . ?
C7A C8A H8A2 109.5 . ?
H8A1 C8A H8A2 109.5 . ?
C7A C8A H8A3 109.5 . ?
H8A1 C8A H8A3 109.5 . ?
H8A2 C8A H8A3 109.5 . ?
C10A C9A N1A 115.9(3) . ?
C10A C9A H9A1 108.3 . ?
N1A C9A H9A1 108.3 . ?
C10A C9A H9A2 108.3 . ?
N1A C9A H9A2 108.3 . ?
H9A1 C9A H9A2 107.4 . ?
C9A C10A C11A 110.5(3) . ?
C9A C10A H10A 109.5 . ?
C11A C10A H10A 109.5 . ?
C9A C10A H10B 109.5 . ?
C11A C10A H10B 109.5 . ?
H10A C10A H10B 108.1 . ?
C10A C11A C12A 112.4(4) . ?
C10A C11A H11A 109.1 . ?
C12A C11A H11A 109.1 . ?
C10A C11A H11B 109.1 . ?
C12A C11A H11B 109.1 . ?
H11A C11A H11B 107.9 . ?
C11A C12A H12A 109.5 . ?
C11A C12A H12B 109.5 . ?
H12A C12A H12B 109.5 . ?
C11A C12A H12C 109.5 . ?
H12A C12A H12C 109.5 . ?
H12B C12A H12C 109.5 . ?
N1A C13A C14A 115.2(3) . ?
N1A C13A H13A 108.5 . ?
C14A C13A H13A 108.5 . ?
N1A C13A H13B 108.5 . ?
C14A C13A H13B 108.5 . ?
H13A C13A H13B 107.5 . ?
C15A C14A C13A 110.7(3) . ?
C15A C14A H14A 109.5 . ?
C13A C14A H14A 109.5 . ?
C15A C14A H14B 109.5 . ?
C13A C14A H14B 109.5 . ?
H14A C14A H14B 108.1 . ?
C14A C15A C16A 112.6(3) . ?
C14A C15A H15A 109.1 . ?
C16A C15A H15A 109.1 . ?
C14A C15A H15B 109.1 . ?
C16A C15A H15B 109.1 . ?
H15A C15A H15B 107.8 . ?
C15A C16A H16A 109.5 . ?
C15A C16A H16B 109.5 . ?
H16A C16A H16B 109.5 . ?
C15A C16A H16C 109.5 . ?
H16A C16A H16C 109.5 . ?
H16B C16A H16C 109.5 . ?
C5B N1B C13B 111.2(3) . ?
C5B N1B C1B 105.4(2) . ?
C13B N1B C1B 110.6(3) . ?
C5B N1B C9B 111.0(3) . ?
C13B N1B C9B 107.1(2) . ?
C1B N1B C9B 111.5(3) . ?
C2B C1B N1B 116.9(3) . ?
C2B C1B H1B1 108.1 . ?
N1B C1B H1B1 108.1 . ?
C2B C1B H1B2 108.1 . ?
N1B C1B H1B2 108.1 . ?
H1B1 C1B H1B2 107.3 . ?
C1B C2B C3B 109.0(3) . ?
C1B C2B H2B1 109.9 . ?
C3B C2B H2B1 109.9 . ?
C1B C2B H2B2 109.9 . ?
C3B C2B H2B2 109.9 . ?
H2B1 C2B H2B2 108.3 . ?
C4B C3B C2B 112.2(3) . ?
C4B C3B H3B1 109.2 . ?
C2B C3B H3B1 109.2 . ?
C4B C3B H3B2 109.2 . ?
C2B C3B H3B2 109.2 . ?
H3B1 C3B H3B2 107.9 . ?
C3B C4B H4B1 109.5 . ?
C3B C4B H4B2 109.5 . ?
H4B1 C4B H4B2 109.5 . ?
C3B C4B H4B3 109.5 . ?
H4B1 C4B H4B3 109.5 . ?
H4B2 C4B H4B3 109.5 . ?
C6B C5B N1B 115.9(3) . ?
C6B C5B H5B1 108.3 . ?
N1B C5B H5B1 108.3 . ?
C6B C5B H5B2 108.3 . ?
N1B C5B H5B2 108.3 . ?
H5B1 C5B H5B2 107.4 . ?
C5B C6B C7B 110.2(3) . ?
C5B C6B H6B1 109.6 . ?
C7B C6B H6B1 109.6 . ?
C5B C6B H6B2 109.6 . ?
C7B C6B H6B2 109.6 . ?
H6B1 C6B H6B2 108.1 . ?
C6B C7B C8B 111.9(3) . ?
C6B C7B H7B1 109.2 . ?
C8B C7B H7B1 109.2 . ?
C6B C7B H7B2 109.2 . ?
C8B C7B H7B2 109.2 . ?
H7B1 C7B H7B2 107.9 . ?
C7B C8B H8B1 109.5 . ?
C7B C8B H8B2 109.5 . ?
H8B1 C8B H8B2 109.5 . ?
C7B C8B H8B3 109.5 . ?
H8B1 C8B H8B3 109.5 . ?
H8B2 C8B H8B3 109.5 . ?
C10B C9B N1B 115.8(3) . ?
C10B C9B H9B1 108.3 . ?
N1B C9B H9B1 108.3 . ?
C10B C9B H9B2 108.3 . ?
N1B C9B H9B2 108.3 . ?
H9B1 C9B H9B2 107.4 . ?
C9B C10B C11B 111.2(3) . ?
C9B C10B H10C 109.4 . ?
C11B C10B H10C 109.4 . ?
C9B C10B H10D 109.4 . ?
C11B C10B H10D 109.4 . ?
H10C C10B H10D 108.0 . ?
C12B C11B C10B 114.9(3) . ?
C12B C11B H11C 108.5 . ?
C10B C11B H11C 108.5 . ?
C12B C11B H11D 108.5 . ?
C10B C11B H11D 108.5 . ?
H11C C11B H11D 107.5 . ?
C11B C12B H12D 109.5 . ?
C11B C12B H12E 109.5 . ?
H12D C12B H12E 109.5 . ?
C11B C12B H12F 109.5 . ?
H12D C12B H12F 109.5 . ?
H12E C12B H12F 109.5 . ?
C14B C13B N1B 116.0(3) . ?
C14B C13B H13C 108.3 . ?
N1B C13B H13C 108.3 . ?
C14B C13B H13D 108.3 . ?
N1B C13B H13D 108.3 . ?
H13C C13B H13D 107.4 . ?
C15B C14B C13B 112.7(3) . ?
C15B C14B H14C 109.1 . ?
C13B C14B H14C 109.1 . ?
C15B C14B H14D 109.1 . ?
C13B C14B H14D 109.1 . ?
H14C C14B H14D 107.8 . ?
C14B C15B C16B 115.9(3) . ?
C14B C15B H15C 108.3 . ?
C16B C15B H15C 108.3 . ?
C14B C15B H15D 108.3 . ?
C16B C15B H15D 108.3 . ?
H15C C15B H15D 107.4 . ?
C15B C16B H16D 109.5 . ?
C15B C16B H16E 109.5 . ?
H16D C16B H16E 109.5 . ?
C15B C16B H16F 109.5 . ?
H16D C16B H16F 109.5 . ?
H16E C16B H16F 109.5 . ?
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
P1A O1A 1.478(2) . yes
P1A O2A 1.547(2) . yes
P1A O3A 1.548(2) . yes
P1A P2A 2.1722(13) . yes
P2A O4A 1.498(2) . yes
P2A O5A 1.533(2) . yes
P2A O6A 1.547(2) . yes
O2A H2A 0.8399 . ?
O3A H3A 0.8397 . ?
O5A H5A 0.8401 . ?
O6A H6A 0.8399 . ?
P1B O1B 1.484(2) . yes
P1B O2B 1.542(2) . yes
P1B O3B 1.560(2) . yes
P1B P2B 2.1885(13) . yes
P2B O4B 1.494(2) . yes
P2B O5B 1.519(2) . yes
P2B O6B 1.554(2) . yes
O2B H2B 0.8400 . ?
O3B H3B 0.8398 . ?
O6B H6B 0.8400 . ?
P1C O1C 1.488(2) . yes
P1C O2C 1.531(2) . yes
P1C O3C 1.548(2) . yes
P1C P2C 2.1764(13) . yes
P2C O4C 1.509(2) . yes
P2C O5C 1.517(2) . yes
P2C O6C 1.557(2) . yes
O2C H2C 0.8401 . ?
O3C H3C 0.8399 . ?
O6C H6C 0.8400 . ?
P1D O1D 1.480(3) . yes
P1D O2D 1.553(4) . yes
P1D O3D 1.557(3) . yes
P1D P1D 2.179(2) 3_666 yes
O2D H2D 0.8400 . ?
O3D H3D 0.8400 . ?
P1X O1X 1.480(3) . ?
P1X O2X 1.552(4) . ?
P1X O3X 1.558(3) . ?
P1X P1X 2.190(17) 3_666 ?
O2X H2X 0.8352 . ?
O3X H3X 0.8400 . ?
N1A C13A 1.516(4) . ?
N1A C5A 1.521(4) . ?
N1A C1A 1.522(4) . ?
N1A C9A 1.525(4) . ?
C1A C2A 1.519(4) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.529(5) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.525(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A C6A 1.528(5) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C7A 1.515(5) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.527(5) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A C10A 1.517(5) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.520(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.539(6) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.530(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.520(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.522(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
N1B C5B 1.517(4) . ?
N1B C13B 1.518(4) . ?
N1B C1B 1.518(4) . ?
N1B C9B 1.519(4) . ?
C1B C2B 1.512(5) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.530(5) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.521(5) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B C6B 1.517(5) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.522(5) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.523(5) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B C10B 1.504(5) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.516(5) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.507(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.515(5) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.470(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.503(5) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
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
O2A H2A O5B 0.84 1.74 2.570(3) 167.7 2_646
O3A H3A O4C 0.84 1.73 2.545(3) 164.4 2_646
O5A H5A O5C 0.84 1.67 2.511(3) 175.5 2_646
O6A H6A O5B 0.84 1.69 2.530(3) 174.4 .
O2B H2B O4A 0.84 1.72 2.541(3) 164.2 .
O3B H3B O4C 0.84 1.77 2.606(3) 176.5 .
O6B H6B O1A 0.84 1.71 2.548(3) 173.1 .
O2C H2C O4B 0.84 1.63 2.459(3) 169.2 .
O3C H3C O1B 0.84 1.73 2.540(3) 162.0 .
O6C H6C O1D 0.84 1.71 2.552(5) 175.2 3_666
O6C H6C O1X 0.84 1.50 2.33(2) 168.8 3_666
O2D H2D O1C 0.84 1.68 2.491(5) 160.5 .
O2X H2X O1C 0.84 1.68 2.52(3) 175.0 .
O3D H3D O5C 0.84 1.77 2.603(3) 171.4 .
C1A H1A2 O3B 0.99 2.60 3.363(4) 133.7 1_655
C9A H9A2 O4A 0.99 2.47 3.408(4) 157.7 2_656
C1B H1B2 O1C 0.99 2.34 3.161(4) 140.2 .
C5B H5B2 O1D 0.99 2.60 3.334(5) 131.5 3_666
C9B H9B1 O1A 0.99 2.38 3.271(4) 149.4 3_656
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A P1A P2A O4A 64.05(14) . . yes
O2A P1A P2A O4A -55.81(14) . . yes
O3A P1A P2A O4A -174.93(13) . . yes
O1A P1A P2A O5A -174.66(13) . . yes
O2A P1A P2A O5A 65.48(14) . . yes
O3A P1A P2A O5A -53.64(14) . . yes
O1A P1A P2A O6A -59.60(14) . . yes
O2A P1A P2A O6A -179.45(13) . . yes
O3A P1A P2A O6A 61.43(13) . . yes
O1B P1B P2B O4B 51.66(15) . . yes
O2B P1B P2B O4B 174.16(14) . . yes
O3B P1B P2B O4B -71.82(15) . . yes
O1B P1B P2B O5B 174.44(13) . . yes
O2B P1B P2B O5B -63.06(14) . . yes
O3B P1B P2B O5B 50.95(14) . . yes
O1B P1B P2B O6B -66.22(14) . . yes
O2B P1B P2B O6B 56.28(15) . . yes
O3B P1B P2B O6B 170.30(13) . . yes
O1C P1C P2C O4C 174.18(14) . . yes
O2C P1C P2C O4C -63.45(14) . . yes
O3C P1C P2C O4C 56.61(14) . . yes
O1C P1C P2C O5C -61.36(14) . . yes
O2C P1C P2C O5C 61.02(14) . . yes
O3C P1C P2C O5C -178.92(13) . . yes
O1C P1C P2C O6C 57.95(15) . . yes
O2C P1C P2C O6C -179.67(13) . . yes
O3C P1C P2C O6C -59.61(14) . . yes
O1D P1D P1D O1D 180.000(1) 3_666 3_666 yes
O2D P1D P1D O1D 56.7(3) 3_666 3_666 yes
O3D P1D P1D O1D -62.0(3) 3_666 3_666 yes
O1D P1D P1D O2D -56.7(3) 3_666 3_666 yes
O2D P1D P1D O2D 180.000(1) 3_666 3_666 yes
O3D P1D P1D O2D 61.3(3) 3_666 3_666 yes
O1D P1D P1D O3D 62.0(3) 3_666 3_666 yes
O2D P1D P1D O3D -61.3(3) 3_666 3_666 yes
O3D P1D P1D O3D 180.000(1) 3_666 3_666 yes
C13A N1A C1A C2A 64.4(4) . . ?
C5A N1A C1A C2A -174.2(3) . . ?
C9A N1A C1A C2A -54.3(4) . . ?
N1A C1A C2A C3A 179.6(3) . . ?
C1A C2A C3A C4A 175.6(3) . . ?
C13A N1A C5A C6A -55.7(4) . . ?
C1A N1A C5A C6A -177.6(3) . . ?
C9A N1A C5A C6A 62.5(4) . . ?
N1A C5A C6A C7A 172.1(3) . . ?
C5A C6A C7A C8A -176.4(3) . . ?
C13A N1A C9A C10A -177.3(3) . . ?
C5A N1A C9A C10A 61.9(4) . . ?
C1A N1A C9A C10A -55.5(4) . . ?
N1A C9A C10A C11A 177.7(3) . . ?
C9A C10A C11A C12A 176.6(4) . . ?
C5A N1A C13A C14A -48.8(4) . . ?
C1A N1A C13A C14A 69.8(4) . . ?
C9A N1A C13A C14A -169.3(3) . . ?
N1A C13A C14A C15A -172.0(3) . . ?
C13A C14A C15A C16A -176.8(3) . . ?
C5B N1B C1B C2B 177.8(3) . . ?
C13B N1B C1B C2B 57.4(4) . . ?
C9B N1B C1B C2B -61.7(4) . . ?
N1B C1B C2B C3B 175.7(3) . . ?
C1B C2B C3B C4B 173.0(3) . . ?
C13B N1B C5B C6B -60.5(4) . . ?
C1B N1B C5B C6B 179.5(3) . . ?
C9B N1B C5B C6B 58.6(4) . . ?
N1B C5B C6B C7B 176.9(3) . . ?
C5B C6B C7B C8B 176.6(3) . . ?
C5B N1B C9B C10B 54.9(4) . . ?
C13B N1B C9B C10B 176.5(3) . . ?
C1B N1B C9B C10B -62.3(4) . . ?
N1B C9B C10B C11B 174.4(3) . . ?
C9B C10B C11B C12B 60.8(5) . . ?
C5B N1B C13B C14B -55.2(4) . . ?
C1B N1B C13B C14B 61.6(4) . . ?
C9B N1B C13B C14B -176.7(3) . . ?
N1B C13B C14B C15B 172.3(3) . . ?
C13B C14B C15B C16B 179.7(4) . . ?
