#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:44:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179024 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/22/4122205.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_4122205
loop_
_publ_author_name
'Peng, Hai-Yan'
'Lam, Chi-Keung'
'Mak, Thomas C. W.'
'Cai, Zongwei'
'Ma, Wai-Tang'
'Li, Yu-Xue'
'Wong, Henry N. C.'
_publ_section_title
;
 Chiral rodlike platinum complexes, double helical chains, and potential
 asymmetric hydrogenation ligand based on "linear" building
 blocks: 1,8,9,16-tetrahydroxytetraphenylene and
 1,8,9,16-tetrakis(diphenylphosphino)tetraphenylene.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9603
_journal_page_last               9611
_journal_paper_doi               10.1021/ja051013l
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C32 H22 N4 O4'
_chemical_formula_weight         526.54
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.051(4)
_cell_angle_beta                 91.247(4)
_cell_angle_gamma                98.309(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4368(16)
_cell_length_b                   9.9806(17)
_cell_length_c                   13.572(2)
_cell_measurement_reflns_used    918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.797
_cell_measurement_theta_min      4.367
_cell_volume                     1244.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7386
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65432
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0063(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                2422
_reflns_number_total             5279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051013lsi20050205_011759.cif
_cod_data_source_block           cd23226
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122205
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
O1 O 0.4028(3) 0.6907(3) 0.67898(18) 0.0419(7) Uani 1 1 d
O2 O -0.3350(3) 0.8684(3) 0.76231(19) 0.0456(7) Uani 1 1 d
O3 O -0.3468(2) 0.5648(3) 0.6821(2) 0.0424(7) Uani 1 1 d
O4 O 0.4155(2) 0.9405(3) 0.85264(17) 0.0370(6) Uani 1 1 d
N1 N 0.2855(4) 0.6534(4) 0.1201(3) 0.0716(11) Uani 1 1 d
N2 N 0.3829(3) 0.7680(3) -0.0071(2) 0.0535(9) Uani 1 1 d
N3 N 0.6216(4) 0.2882(4) 0.6108(3) 0.0612(10) Uani 1 1 d
N4 N 0.7630(4) 0.1224(4) 0.6403(3) 0.0781(12) Uani 1 1 d
C1 C 0.3005(3) 0.6354(3) 0.7361(2) 0.0284(8) Uani 1 1 d
C2 C 0.3013(4) 0.5058(4) 0.7603(3) 0.0354(9) Uani 1 1 d
C3 C 0.1949(4) 0.4526(4) 0.8169(3) 0.0412(9) Uani 1 1 d
C4 C 0.0860(4) 0.5261(4) 0.8477(3) 0.0380(9) Uani 1 1 d
C5 C -0.0481(4) 0.7725(4) 0.9611(3) 0.0434(10) Uani 1 1 d
C6 C -0.1539(4) 0.8463(4) 0.9972(3) 0.0466(10) Uani 1 1 d
C7 C -0.2493(4) 0.8824(4) 0.9320(3) 0.0411(9) Uani 1 1 d
C8 C -0.2417(3) 0.8410(3) 0.8299(3) 0.0347(8) Uani 1 1 d
C9 C -0.2348(3) 0.6205(4) 0.6288(3) 0.0360(9) Uani 1 1 d
C10 C -0.2314(4) 0.5738(4) 0.5269(3) 0.0472(10) Uani 1 1 d
C11 C -0.1187(4) 0.6280(5) 0.4752(3) 0.0527(11) Uani 1 1 d
C12 C -0.0137(4) 0.7289(4) 0.5245(3) 0.0431(10) Uani 1 1 d
C13 C 0.1163(4) 1.0120(4) 0.6489(3) 0.0397(9) Uani 1 1 d
C14 C 0.2293(4) 1.1113(4) 0.6874(3) 0.0438(10) Uani 1 1 d
C15 C 0.3272(4) 1.0855(4) 0.7550(3) 0.0397(9) Uani 1 1 d
C16 C 0.3122(3) 0.9581(3) 0.7838(2) 0.0304(8) Uani 1 1 d
C17 C 0.3003(5) 0.7565(5) 0.0705(3) 0.0576(12) Uani 1 1 d
C18 C 0.4603(4) 0.6666(4) -0.0330(3) 0.0487(10) Uani 1 1 d
C19 C 0.4560(4) 0.5550(4) 0.0160(3) 0.0426(9) Uani 1 1 d
C20 C 0.3611(5) 0.5547(5) 0.0907(3) 0.0610(12) Uani 1 1 d
C21 C 0.7305(6) 0.2483(5) 0.6518(4) 0.0650(13) Uani 1 1 d
C22 C 0.5321(5) 0.1906(4) 0.5505(4) 0.0592(12) Uani 1 1 d
C23 C 0.5501(4) 0.0541(4) 0.5327(3) 0.0476(10) Uani 1 1 d
C24 C 0.6706(6) 0.0267(5) 0.5810(4) 0.0697(14) Uani 1 1 d
C1A C 0.1934(3) 0.7126(3) 0.7685(2) 0.0283(8) Uani 1 1 d
C4A C 0.0834(3) 0.6555(3) 0.8231(2) 0.0303(8) Uani 1 1 d
C5B C -0.0345(3) 0.7341(3) 0.8586(2) 0.0318(8) Uani 1 1 d
C8B C -0.1329(3) 0.7657(3) 0.7916(2) 0.0306(8) Uani 1 1 d
C9C C -0.1283(3) 0.7202(3) 0.6815(2) 0.0300(8) Uani 1 1 d
C12C C -0.0167(3) 0.7758(3) 0.6275(2) 0.0326(8) Uani 1 1 d
C13D C 0.1003(3) 0.8838(3) 0.6763(2) 0.0304(8) Uani 1 1 d
C16D C 0.2001(3) 0.8539(3) 0.7440(2) 0.0292(8) Uani 1 1 d
H1 H 0.376(3) 0.455(3) 0.743(2) 0.034(9) Uiso 1 1 d
H2 H 0.194(3) 0.359(3) 0.833(2) 0.045(10) Uiso 1 1 d
H3 H 0.005(3) 0.485(3) 0.885(2) 0.034(9) Uiso 1 1 d
H4 H 0.018(3) 0.745(3) 1.004(2) 0.025(8) Uiso 1 1 d
H5 H -0.156(3) 0.874(3) 1.066(2) 0.052(11) Uiso 1 1 d
H6 H -0.327(3) 0.932(3) 0.958(2) 0.034(9) Uiso 1 1 d
H7 H -0.303(4) 0.491(4) 0.492(3) 0.074(13) Uiso 1 1 d
H8 H -0.114(3) 0.599(3) 0.407(2) 0.046(10) Uiso 1 1 d
H9 H 0.068(3) 0.774(3) 0.484(2) 0.039(9) Uiso 1 1 d
H10 H 0.042(3) 1.028(3) 0.597(2) 0.030(8) Uiso 1 1 d
H11 H 0.248(3) 1.194(3) 0.668(2) 0.029(9) Uiso 1 1 d
H12 H 0.401(3) 1.160(3) 0.781(2) 0.037(9) Uiso 1 1 d
H13 H 0.482(4) 0.662(4) 0.680(3) 0.074(15) Uiso 1 1 d
H14 H -0.405(4) 0.896(4) 0.791(3) 0.072(15) Uiso 1 1 d
H15 H -0.377(4) 0.485(4) 0.655(3) 0.057(14) Uiso 1 1 d
H16 H 0.394(4) 0.868(4) 0.892(3) 0.094(16) Uiso 1 1 d
H17 H 0.254(4) 0.837(4) 0.102(2) 0.057(12) Uiso 1 1 d
H18 H 0.529(4) 0.663(4) -0.093(3) 0.102(16) Uiso 1 1 d
H19 H 0.342(4) 0.474(4) 0.122(3) 0.082(14) Uiso 1 1 d
H20 H 0.786(4) 0.319(4) 0.692(3) 0.057(13) Uiso 1 1 d
H21 H 0.447(5) 0.213(5) 0.514(3) 0.101(17) Uiso 1 1 d
H22 H 0.685(3) -0.061(4) 0.577(2) 0.040(10) 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'
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
C1 O1 H13 116(3) .
C8 O2 H14 110(3) .
C9 O3 H15 110(3) .
C16 O4 H16 119(2) .
C20 N1 C17 116.2(4) .
C18 N2 C17 115.5(4) .
C21 N3 C22 116.4(4) .
C21 N4 C24 114.9(4) .
O1 C1 C2 121.6(3) .
O1 C1 C1A 117.6(3) .
C2 C1 C1A 120.8(3) .
C3 C2 C1 119.9(3) .
C3 C2 H1 118.2(19) .
C1 C2 H1 121.8(19) .
C4 C3 C2 120.3(4) .
C4 C3 H2 119.4(18) .
C2 C3 H2 120.3(18) .
C3 C4 C4A 120.3(3) .
C3 C4 H3 120.4(17) .
C4A C4 H3 119.1(17) .
C6 C5 C5B 120.9(4) .
C6 C5 H4 121.9(17) .
C5B C5 H4 117.2(17) .
C5 C6 C7 120.2(4) .
C5 C6 H5 118(2) .
C7 C6 H5 121(2) .
C6 C7 C8 120.1(3) .
C6 C7 H6 120.0(17) .
C8 C7 H6 119.8(17) .
O2 C8 C7 123.0(3) .
O2 C8 C8B 116.6(3) .
C7 C8 C8B 120.3(3) .
C10 C9 C9C 122.2(3) .
C10 C9 O3 119.5(3) .
C9C C9 O3 118.3(3) .
C9 C10 C11 119.0(4) .
C9 C10 H7 121(2) .
C11 C10 H7 120(2) .
C12 C11 C10 120.2(4) .
C12 C11 H8 119(2) .
C10 C11 H8 121(2) .
C11 C12 C12C 120.9(3) .
C11 C12 H9 119.6(16) .
C12C C12 H9 119.5(16) .
C14 C13 C13D 120.8(3) .
C14 C13 H10 122.0(17) .
C13D C13 H10 117.2(17) .
C15 C14 C13 120.4(4) .
C15 C14 H11 115.8(19) .
C13 C14 H11 123.7(19) .
C14 C15 C16 119.6(4) .
C14 C15 H12 116.3(19) .
C16 C15 H12 124.1(19) .
C15 C16 O4 116.0(3) .
C15 C16 C16D 121.2(3) .
O4 C16 C16D 122.7(3) .
N1 C17 N2 126.1(4) .
N1 C17 H17 114(2) .
N2 C17 H17 119(2) .
N2 C18 C19 123.2(4) .
N2 C18 H18 123(2) .
C19 C18 H18 114(2) .
C20 C19 C18 114.3(4) .
C20 C19 C19 124.7(4) 2_665
C18 C19 C19 121.0(4) 2_665
N1 C20 C19 124.6(4) .
N1 C20 H19 116(2) .
C19 C20 H19 119(2) .
N3 C21 N4 127.4(5) .
N3 C21 H20 112(2) .
N4 C21 H20 121(3) .
N3 C22 C23 123.0(4) .
N3 C22 H21 121(3) .
C23 C22 H21 116(3) .
C22 C23 C24 114.3(4) .
C22 C23 C23 122.9(5) 2_656
C24 C23 C23 122.8(5) 2_656
N4 C24 C23 124.0(4) .
N4 C24 H22 117(2) .
C23 C24 H22 119(2) .
C1 C1A C4A 118.7(3) .
C1 C1A C16D 118.9(3) .
C4A C1A C16D 122.4(3) .
C4 C4A C1A 120.0(3) .
C4 C4A C5B 119.4(3) .
C1A C4A C5B 120.6(3) .
C5 C5B C8B 119.7(3) .
C5 C5B C4A 118.9(3) .
C8B C5B C4A 121.5(3) .
C5B C8B C8 118.8(3) .
C5B C8B C9C 121.8(3) .
C8 C8B C9C 119.4(3) .
C9 C9C C12C 117.9(3) .
C9 C9C C8B 121.0(3) .
C12C C9C C8B 121.1(3) .
C12 C12C C9C 119.8(3) .
C12 C12C C13D 118.2(3) .
C9C C12C C13D 122.0(3) .
C13 C13D C16D 120.1(3) .
C13 C13D C12C 119.2(3) .
C16D C13D C12C 120.5(3) .
C16 C16D C13D 117.9(3) .
C16 C16D C1A 120.5(3) .
C13D C16D C1A 121.5(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.367(4) .
O1 H13 0.84(4) .
O2 C8 1.346(4) .
O2 H14 0.83(4) .
O3 C9 1.396(4) .
O3 H15 0.82(4) .
O4 C16 1.385(4) .
O4 H16 0.98(4) .
N1 C20 1.310(5) .
N1 C17 1.318(5) .
N2 C18 1.335(5) .
N2 C17 1.335(5) .
N3 C21 1.302(6) .
N3 C22 1.336(5) .
N4 C21 1.321(6) .
N4 C24 1.334(6) .
C1 C2 1.390(4) .
C1 C1A 1.391(4) .
C2 C3 1.379(5) .
C2 H1 0.94(3) .
C3 C4 1.378(5) .
C3 H2 0.99(3) .
C4 C4A 1.393(4) .
C4 H3 1.00(3) .
C5 C6 1.375(5) .
C5 C5B 1.391(4) .
C5 H4 0.94(3) .
C6 C7 1.376(5) .
C6 H5 0.93(3) .
C7 C8 1.382(4) .
C7 H6 0.98(3) .
C8 C8B 1.413(4) .
C9 C10 1.384(5) .
C9 C9C 1.394(4) .
C10 C11 1.384(5) .
C10 H7 1.03(4) .
C11 C12 1.375(5) .
C11 H8 0.93(3) .
C12 C12C 1.397(4) .
C12 H9 1.05(3) .
C13 C14 1.372(5) .
C13 C13D 1.383(5) .
C13 H10 1.03(3) .
C14 C15 1.369(5) .
C14 H11 0.90(3) .
C15 C16 1.384(5) .
C15 H12 0.95(3) .
C16 C16D 1.398(4) .
C17 H17 1.01(3) .
C18 C19 1.389(5) .
C18 H18 1.05(4) .
C19 C20 1.368(5) .
C19 C19 1.482(7) 2_665
C20 H19 0.97(4) .
C21 H20 0.90(4) .
C22 C23 1.377(5) .
C22 H21 1.00(4) .
C23 C24 1.385(6) .
C23 C23 1.477(7) 2_656
C24 H22 0.89(3) .
C1A C4A 1.400(4) .
C1A C16D 1.497(4) .
C4A C5B 1.493(4) .
C5B C8B 1.392(4) .
C8B C9C 1.487(4) .
C9C C12C 1.400(4) .
C12C C13D 1.482(4) .
C13D C16D 1.399(4) .
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_4
O1 C1 C2 C3 -179.0(3) . .
C1A C1 C2 C3 0.1(5) . .
C1 C2 C3 C4 1.5(5) . .
C2 C3 C4 C4A -0.8(5) . .
C5B C5 C6 C7 0.6(6) . .
C5 C6 C7 C8 1.9(6) . .
C6 C7 C8 O2 177.4(4) . .
C6 C7 C8 C8B -2.2(5) . .
C9C C9 C10 C11 -0.1(6) . .
O3 C9 C10 C11 -178.9(3) . .
C9 C10 C11 C12 -1.5(6) . .
C10 C11 C12 C12C 1.7(6) . .
C13D C13 C14 C15 -1.0(5) . .
C13 C14 C15 C16 0.5(5) . .
C14 C15 C16 O4 -179.8(3) . .
C14 C15 C16 C16D 1.0(5) . .
C20 N1 C17 N2 1.1(7) . .
C18 N2 C17 N1 -2.5(6) . .
C17 N2 C18 C19 0.5(5) . .
N2 C18 C19 C20 2.5(5) . .
N2 C18 C19 C19 179.8(4) . 2_665
C17 N1 C20 C19 2.5(7) . .
C18 C19 C20 N1 -4.1(6) . .
C19 C19 C20 N1 178.6(5) 2_665 .
C22 N3 C21 N4 0.3(7) . .
C24 N4 C21 N3 -1.3(7) . .
C21 N3 C22 C23 1.1(6) . .
N3 C22 C23 C24 -1.3(6) . .
N3 C22 C23 C23 179.1(4) . 2_656
C21 N4 C24 C23 1.0(7) . .
C22 C23 C24 N4 0.2(6) . .
C23 C23 C24 N4 179.8(4) 2_656 .
O1 C1 C1A C4A 177.0(3) . .
C2 C1 C1A C4A -2.1(4) . .
O1 C1 C1A C16D -3.2(4) . .
C2 C1 C1A C16D 177.6(3) . .
C3 C4 C4A C1A -1.3(5) . .
C3 C4 C4A C5B -179.1(3) . .
C1 C1A C4A C4 2.7(4) . .
C16D C1A C4A C4 -177.0(3) . .
C1 C1A C4A C5B -179.5(3) . .
C16D C1A C4A C5B 0.7(4) . .
C6 C5 C5B C8B -2.7(6) . .
C6 C5 C5B C4A 179.3(4) . .
C4 C4A C5B C5 62.1(4) . .
C1A C4A C5B C5 -115.7(4) . .
C4 C4A C5B C8B -115.9(4) . .
C1A C4A C5B C8B 66.4(4) . .
C5 C5B C8B C8 2.4(5) . .
C4A C5B C8B C8 -179.7(3) . .
C5 C5B C8B C9C -176.5(3) . .
C4A C5B C8B C9C 1.5(5) . .
O2 C8 C8B C5B -179.6(3) . .
C7 C8 C8B C5B 0.1(5) . .
O2 C8 C8B C9C -0.7(5) . .
C7 C8 C8B C9C 178.9(3) . .
C10 C9 C9C C12C 1.4(5) . .
O3 C9 C9C C12C -179.8(3) . .
C10 C9 C9C C8B -178.4(3) . .
O3 C9 C9C C8B 0.4(5) . .
C5B C8B C9C C9 110.8(4) . .
C8 C8B C9C C9 -68.0(4) . .
C5B C8B C9C C12C -69.0(4) . .
C8 C8B C9C C12C 112.2(4) . .
C11 C12 C12C C9C -0.4(5) . .
C11 C12 C12C C13D 179.4(3) . .
C9 C9C C12C C12 -1.1(5) . .
C8B C9C C12C C12 178.7(3) . .
C9 C9C C12C C13D 179.1(3) . .
C8B C9C C12C C13D -1.1(5) . .
C14 C13 C13D C16D -0.1(5) . .
C14 C13 C13D C12C -175.4(3) . .
C12 C12C C13D C13 63.5(4) . .
C9C C12C C13D C13 -116.7(4) . .
C12 C12C C13D C16D -111.9(4) . .
C9C C12C C13D C16D 67.9(4) . .
C15 C16 C16D C13D -2.0(4) . .
O4 C16 C16D C13D 178.9(3) . .
C15 C16 C16D C1A 174.1(3) . .
O4 C16 C16D C1A -5.0(4) . .
C13 C13D C16D C16 1.5(4) . .
C12C C13D C16D C16 176.8(3) . .
C13 C13D C16D C1A -174.6(3) . .
C12C C13D C16D C1A 0.8(4) . .
C1 C1A C16D C16 -64.8(4) . .
C4A C1A C16D C16 115.0(3) . .
C1 C1A C16D C13D 111.2(3) . .
C4A C1A C16D C13D -69.0(4) . .
