#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302452.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_4302452
loop_
_publ_author_name
'Jocelyn Alcántara-García'
'Vojtech Jancik'
'Joaquín Barroso'
'Sandra Hidalgo-Bonilla'
'Raymundo Cea-Olivares'
'Rubén A. Toscano'
'Mónica Moya-Cabrera'
_publ_section_title
;
Coordination Diversity of Aluminum Centers Molded by Triazole Based
Chalcogen Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5874
_journal_page_last               5883
_journal_paper_doi               10.1021/ic900166u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C28 H26 Al N3 O2 P2'
_chemical_formula_sum            'C28 H26 Al N3 O2 P2'
_chemical_formula_weight         525.44
_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                102.35(3)
_cell_angle_beta                 100.14(3)
_cell_angle_gamma                104.43(2)
_cell_formula_units_Z            2
_cell_length_a                   8.765(2)
_cell_length_b                   11.598(2)
_cell_length_c                   14.047(4)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.47
_cell_volume                     1310.6(6)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13491
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0490
_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)+(0.0516P)²+0.7666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                4017
_reflns_number_total             4827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900166u_si_003.cif
_cod_data_source_block           trin
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302452
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 0.32215(8) 0.53359(5) 0.76812(4) 0.02110(16) Uani 1 1 d . . .
O1 O 0.2917(2) 0.61585(14) 0.85840(11) 0.0252(4) Uani 1 1 d . . .
Al1 Al 0.34525(9) 0.77491(7) 0.93366(5) 0.02572(19) Uani 1 1 d . . .
N1 N 0.2991(3) 0.52240(19) 0.57201(15) 0.0304(5) Uani 1 1 d . . .
C1 C 0.2898(3) 0.5897(2) 0.66101(17) 0.0221(5) Uani 1 1 d . . .
P2 P 0.22973(8) 0.82717(6) 0.72536(5) 0.02273(16) Uani 1 1 d . . .
O2 O 0.3171(2) 0.84876(15) 0.83360(12) 0.0296(4) Uani 1 1 d . . .
N2 N 0.2742(3) 0.5864(2) 0.50529(15) 0.0344(5) Uani 1 1 d . . .
C2 C 0.2582(3) 0.6976(2) 0.64584(17) 0.0221(5) Uani 1 1 d . . .
N3 N 0.2489(3) 0.6927(2) 0.54809(15) 0.0298(5) Uani 1 1 d . . .
C3 C 0.1839(3) 0.3820(2) 0.73942(17) 0.0226(5) Uani 1 1 d . . .
C4 C 0.2126(3) 0.3047(2) 0.7995(2) 0.0330(6) Uani 1 1 d . . .
H4A H 0.3100 0.3298 0.8508 0.040 Uiso 1 1 calc R . .
C5 C 0.1003(4) 0.1927(3) 0.7847(2) 0.0421(7) Uani 1 1 d . . .
H5A H 0.1198 0.1406 0.8263 0.051 Uiso 1 1 calc R . .
C6 C -0.0404(3) 0.1551(2) 0.7100(2) 0.0386(7) Uani 1 1 d . . .
H6A H -0.1178 0.0773 0.7001 0.046 Uiso 1 1 calc R . .
C7 C -0.0692(3) 0.2304(2) 0.6495(2) 0.0336(6) Uani 1 1 d . . .
H7A H -0.1663 0.2043 0.5979 0.040 Uiso 1 1 calc R . .
C8 C 0.0424(3) 0.3429(2) 0.66384(18) 0.0270(6) Uani 1 1 d . . .
H8A H 0.0226 0.3944 0.6217 0.032 Uiso 1 1 calc R . .
C9 C 0.5248(3) 0.5236(2) 0.79707(17) 0.0237(5) Uani 1 1 d . . .
C10 C 0.6019(3) 0.5412(2) 0.89694(19) 0.0307(6) Uani 1 1 d . . .
H10A H 0.5489 0.5618 0.9487 0.037 Uiso 1 1 calc R . .
C11 C 0.7554(3) 0.5288(3) 0.9204(2) 0.0402(7) Uani 1 1 d . . .
H11A H 0.8071 0.5391 0.9884 0.048 Uiso 1 1 calc R . .
C12 C 0.8338(3) 0.5014(3) 0.8458(2) 0.0387(7) Uani 1 1 d . . .
H12A H 0.9399 0.4935 0.8626 0.046 Uiso 1 1 calc R . .
C13 C 0.7595(3) 0.4852(3) 0.7472(2) 0.0345(6) Uani 1 1 d . . .
H13A H 0.8145 0.4666 0.6960 0.041 Uiso 1 1 calc R . .
C14 C 0.6049(3) 0.4960(2) 0.72252(18) 0.0280(6) Uani 1 1 d . . .
H14A H 0.5535 0.4845 0.6543 0.034 Uiso 1 1 calc R . .
C15 C 0.0178(3) 0.8062(2) 0.71284(18) 0.0254(5) Uani 1 1 d . . .
C16 C -0.0951(3) 0.7341(2) 0.6247(2) 0.0318(6) Uani 1 1 d . . .
H16A H -0.0617 0.6882 0.5721 0.038 Uiso 1 1 calc R . .
C17 C -0.2568(3) 0.7295(3) 0.6140(2) 0.0397(7) Uani 1 1 d . . .
H17A H -0.3346 0.6803 0.5538 0.048 Uiso 1 1 calc R . .
C18 C -0.3043(4) 0.7955(3) 0.6898(3) 0.0452(8) Uani 1 1 d . . .
H18A H -0.4148 0.7938 0.6810 0.054 Uiso 1 1 calc R . .
C19 C -0.1947(4) 0.8644(3) 0.7788(2) 0.0445(8) Uani 1 1 d . . .
H19A H -0.2304 0.9074 0.8318 0.053 Uiso 1 1 calc R . .
C20 C -0.0322(3) 0.8709(2) 0.7911(2) 0.0343(6) Uani 1 1 d . . .
H20A H 0.0444 0.9189 0.8521 0.041 Uiso 1 1 calc R . .
C21 C 0.3110(3) 0.9598(2) 0.68394(18) 0.0255(5) Uani 1 1 d . . .
C22 C 0.2266(4) 0.9793(2) 0.5985(2) 0.0381(7) Uani 1 1 d . . .
H22A H 0.1227 0.9239 0.5629 0.046 Uiso 1 1 calc R . .
C23 C 0.2941(4) 1.0793(3) 0.5657(2) 0.0488(8) Uani 1 1 d . . .
H23A H 0.2371 1.0921 0.5067 0.059 Uiso 1 1 calc R . .
C24 C 0.4434(4) 1.1609(3) 0.6177(2) 0.0505(8) Uani 1 1 d . . .
H24A H 0.4895 1.2295 0.5942 0.061 Uiso 1 1 calc R . .
C25 C 0.5261(4) 1.1432(3) 0.7038(2) 0.0457(8) Uani 1 1 d . . .
H25A H 0.6283 1.2005 0.7404 0.055 Uiso 1 1 calc R . .
C26 C 0.4609(3) 1.0426(2) 0.7367(2) 0.0338(6) Uani 1 1 d . . .
H26A H 0.5185 1.0299 0.7956 0.041 Uiso 1 1 calc R . .
C27 C 0.5754(3) 0.8370(3) 1.0007(2) 0.0374(7) Uani 1 1 d . . .
H27A H 0.6384 0.8090 0.9544 0.056 Uiso 1 1 calc R . .
H27B H 0.5947 0.8057 1.0598 0.056 Uiso 1 1 calc R . .
H27C H 0.6090 0.9276 1.0217 0.056 Uiso 1 1 calc R . .
C28 C 0.1859(4) 0.7880(3) 1.0127(2) 0.0400(7) Uani 1 1 d . . .
H28A H 0.0764 0.7534 0.9683 0.060 Uiso 1 1 calc R . .
H28B H 0.2037 0.8752 1.0463 0.060 Uiso 1 1 calc R . .
H28C H 0.1973 0.7421 1.0631 0.060 Uiso 1 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'
Al Al 0.0645 0.0514 '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
O1 P1 C1 111.28(10) . . ?
O1 P1 C3 108.98(11) . . ?
C1 P1 C3 107.95(12) . . ?
O1 P1 C9 109.91(11) . . ?
C1 P1 C9 110.16(12) . . ?
C3 P1 C9 108.48(11) . . ?
P1 O1 Al1 143.22(11) . . ?
O2 Al1 O1 99.02(8) . . ?
O2 Al1 C28 110.51(11) . . ?
O1 Al1 C28 108.45(11) . . ?
O2 Al1 C27 106.62(11) . . ?
O1 Al1 C27 111.06(11) . . ?
C28 Al1 C27 119.28(13) . . ?
N2 N1 C1 106.87(19) . . ?
N1 C1 C2 107.6(2) . . ?
N1 C1 P1 119.08(17) . . ?
C2 C1 P1 133.30(18) . . ?
O2 P2 C2 111.44(11) . . ?
O2 P2 C15 111.26(11) . . ?
C2 P2 C15 109.50(12) . . ?
O2 P2 C21 108.83(11) . . ?
C2 P2 C21 107.80(11) . . ?
C15 P2 C21 107.89(11) . . ?
P2 O2 Al1 143.75(11) . . ?
N1 N2 N3 111.16(19) . . ?
N3 C2 C1 107.3(2) . . ?
N3 C2 P2 119.08(18) . . ?
C1 C2 P2 133.63(18) . . ?
N2 N3 C2 107.1(2) . . ?
C8 C3 C4 119.2(2) . . ?
C8 C3 P1 121.53(19) . . ?
C4 C3 P1 119.09(19) . . ?
C5 C4 C3 120.0(2) . . ?
C4 C5 C6 120.4(3) . . ?
C5 C6 C7 120.0(3) . . ?
C8 C7 C6 120.0(2) . . ?
C7 C8 C3 120.3(2) . . ?
C14 C9 C10 119.4(2) . . ?
C14 C9 P1 121.61(18) . . ?
C10 C9 P1 118.94(19) . . ?
C11 C10 C9 119.9(2) . . ?
C12 C11 C10 120.2(3) . . ?
C13 C12 C11 120.4(3) . . ?
C12 C13 C14 120.0(3) . . ?
C13 C14 C9 120.1(2) . . ?
C16 C15 C20 120.1(2) . . ?
C16 C15 P2 121.2(2) . . ?
C20 C15 P2 118.6(2) . . ?
C17 C16 C15 119.6(3) . . ?
C18 C17 C16 120.0(3) . . ?
C17 C18 C19 121.0(3) . . ?
C18 C19 C20 120.0(3) . . ?
C19 C20 C15 119.2(3) . . ?
C26 C21 C22 119.8(2) . . ?
C26 C21 P2 119.61(19) . . ?
C22 C21 P2 120.5(2) . . ?
C23 C22 C21 119.6(3) . . ?
C22 C23 C24 120.6(3) . . ?
C23 C24 C25 120.0(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C21 119.9(3) . . ?
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 O1 1.5224(17) . ?
P1 C1 1.769(2) . ?
P1 C3 1.785(2) . ?
P1 C9 1.790(3) . ?
O1 Al1 1.8168(18) . ?
Al1 O2 1.8077(18) . ?
Al1 C28 1.946(3) . ?
Al1 C27 1.948(3) . ?
N1 N2 1.335(3) . ?
N1 C1 1.353(3) . ?
C1 C2 1.397(3) . ?
P2 O2 1.5141(18) . ?
P2 C2 1.771(2) . ?
P2 C15 1.784(3) . ?
P2 C21 1.787(3) . ?
N2 N3 1.340(3) . ?
C2 N3 1.349(3) . ?
C3 C8 1.386(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.369(4) . ?
C5 C6 1.376(4) . ?
C6 C7 1.378(4) . ?
C7 C8 1.373(4) . ?
C9 C14 1.386(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.378(4) . ?
C11 C12 1.376(4) . ?
C12 C13 1.374(4) . ?
C13 C14 1.382(4) . ?
C15 C16 1.387(4) . ?
C15 C20 1.394(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.364(4) . ?
C18 C19 1.375(4) . ?
C19 C20 1.385(4) . ?
C21 C26 1.386(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.376(4) . ?
C24 C25 1.380(4) . ?
C25 C26 1.377(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 O1 Al1 -52.6(2) . . . . ?
C3 P1 O1 Al1 -171.50(17) . . . . ?
C9 P1 O1 Al1 69.7(2) . . . . ?
P1 O1 Al1 O2 48.1(2) . . . . ?
P1 O1 Al1 C28 163.42(19) . . . . ?
P1 O1 Al1 C27 -63.7(2) . . . . ?
N2 N1 C1 C2 0.0(3) . . . . ?
N2 N1 C1 P1 -178.46(17) . . . . ?
O1 P1 C1 N1 -174.89(18) . . . . ?
C3 P1 C1 N1 -55.3(2) . . . . ?
C9 P1 C1 N1 62.9(2) . . . . ?
O1 P1 C1 C2 7.1(3) . . . . ?
C3 P1 C1 C2 126.7(2) . . . . ?
C9 P1 C1 C2 -115.0(3) . . . . ?
C2 P2 O2 Al1 -51.3(2) . . . . ?
C15 P2 O2 Al1 71.2(2) . . . . ?
C21 P2 O2 Al1 -170.02(19) . . . . ?
O1 Al1 O2 P2 23.8(2) . . . . ?
C28 Al1 O2 P2 -89.9(2) . . . . ?
C27 Al1 O2 P2 139.1(2) . . . . ?
C1 N1 N2 N3 -0.1(3) . . . . ?
N1 C1 C2 N3 0.1(3) . . . . ?
P1 C1 C2 N3 178.3(2) . . . . ?
N1 C1 C2 P2 179.7(2) . . . . ?
P1 C1 C2 P2 -2.1(4) . . . . ?
O2 P2 C2 N3 -153.46(19) . . . . ?
C15 P2 C2 N3 83.0(2) . . . . ?
C21 P2 C2 N3 -34.1(2) . . . . ?
O2 P2 C2 C1 27.0(3) . . . . ?
C15 P2 C2 C1 -96.6(3) . . . . ?
C21 P2 C2 C1 146.3(2) . . . . ?
N1 N2 N3 C2 0.2(3) . . . . ?
C1 C2 N3 N2 -0.2(3) . . . . ?
P2 C2 N3 N2 -179.86(17) . . . . ?
O1 P1 C3 C8 98.7(2) . . . . ?
C1 P1 C3 C8 -22.3(2) . . . . ?
C9 P1 C3 C8 -141.6(2) . . . . ?
O1 P1 C3 C4 -76.1(2) . . . . ?
C1 P1 C3 C4 162.9(2) . . . . ?
C9 P1 C3 C4 43.5(2) . . . . ?
C8 C3 C4 C5 -1.1(4) . . . . ?
P1 C3 C4 C5 173.9(2) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C3 -0.4(4) . . . . ?
C4 C3 C8 C7 1.0(4) . . . . ?
P1 C3 C8 C7 -173.83(19) . . . . ?
O1 P1 C9 C14 -155.54(19) . . . . ?
C1 P1 C9 C14 -32.6(2) . . . . ?
C3 P1 C9 C14 85.4(2) . . . . ?
O1 P1 C9 C10 25.9(2) . . . . ?
C1 P1 C9 C10 148.9(2) . . . . ?
C3 P1 C9 C10 -93.1(2) . . . . ?
C14 C9 C10 C11 -1.3(4) . . . . ?
P1 C9 C10 C11 177.3(2) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C9 0.3(4) . . . . ?
C10 C9 C14 C13 0.5(4) . . . . ?
P1 C9 C14 C13 -178.0(2) . . . . ?
O2 P2 C15 C16 -150.92(19) . . . . ?
C2 P2 C15 C16 -27.3(2) . . . . ?
C21 P2 C15 C16 89.8(2) . . . . ?
O2 P2 C15 C20 33.5(2) . . . . ?
C2 P2 C15 C20 157.13(19) . . . . ?
C21 P2 C15 C20 -85.8(2) . . . . ?
C20 C15 C16 C17 1.8(4) . . . . ?
P2 C15 C16 C17 -173.8(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C19 -2.0(4) . . . . ?
C17 C18 C19 C20 2.3(5) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C16 C15 C20 C19 -1.4(4) . . . . ?
P2 C15 C20 C19 174.2(2) . . . . ?
O2 P2 C21 C26 18.3(2) . . . . ?
C2 P2 C21 C26 -102.7(2) . . . . ?
C15 P2 C21 C26 139.1(2) . . . . ?
O2 P2 C21 C22 -162.8(2) . . . . ?
C2 P2 C21 C22 76.2(2) . . . . ?
C15 P2 C21 C22 -42.0(2) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
P2 C21 C22 C23 -177.5(2) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
P2 C21 C26 C25 178.3(2) . . . . ?
