#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179255 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317517.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_4317517
loop_
_publ_author_name
'Y. Wang'
'S. Parkin'
'D. Atwood'
_publ_section_title
;
 Ligand-Tetrahydrofuran Coupling in Chelated Aluminum Phosphinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              558
_journal_page_last               565
_journal_paper_doi               10.1021/ic0110326
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C48 H69 Al N2 O3'
_chemical_formula_weight         749.03
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.965(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.539(6)
_cell_length_b                   10.2870(15)
_cell_length_c                   27.986(5)
_cell_measurement_reflns_used    55784
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     8864(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material
'SHELX97-2 (Sheldrick, 1997) and local procedures'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5782
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .902
_refine_diff_density_min         -.617
_refine_diff_density_rms         .068
_refine_ls_extinction_coef       0.00041(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         5782
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0814P)²+43.7324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                4498
_reflns_number_total             5782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110326_1.cif
_cod_data_source_block           k01072m_Salomphen(tBu)AlMe_Compound5
_cod_original_cell_volume        8864(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4317517
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.19823(5) 0.50512(15) 0.03988(6) 0.0223(4) Uani 1 1 d . . .
N1 N 0.24311(13) 0.6471(4) 0.06024(16) 0.0219(10) Uani 1 1 d . . .
N2 N 0.22306(12) 0.4656(4) -0.01028(16) 0.0228(10) Uani 1 1 d . . .
O1 O 0.17063(10) 0.6084(3) 0.06514(13) 0.0253(9) Uani 1 1 d . . .
O2 O 0.14600(10) 0.4523(3) -0.01585(13) 0.0277(9) Uani 1 1 d . . .
C1 C 0.18302(15) 0.7063(5) 0.10068(19) 0.0213(12) Uani 1 1 d . . .
C2 C 0.15985(15) 0.7381(5) 0.12839(19) 0.0229(12) Uani 1 1 d . . .
C3 C 0.12215(16) 0.6535(5) 0.1215(2) 0.0269(13) Uani 1 1 d . . .
C4 C 0.08436(17) 0.6648(6) 0.0617(2) 0.0371(15) Uani 1 1 d . . .
H4A H 0.0599 0.6114 0.0572 0.056 Uiso 1 1 calc R . .
H4B H 0.0940 0.6344 0.0363 0.056 Uiso 1 1 calc R . .
H4C H 0.0751 0.7558 0.0536 0.056 Uiso 1 1 calc R . .
C5 C 0.13647(18) 0.5106(5) 0.1359(2) 0.0352(14) Uani 1 1 d . . .
H5A H 0.1118 0.4582 0.1312 0.053 Uiso 1 1 calc R . .
H5B H 0.1601 0.5049 0.1743 0.053 Uiso 1 1 calc R . .
H5C H 0.1466 0.4779 0.1114 0.053 Uiso 1 1 calc R . .
C6 C 0.10527(18) 0.6964(6) 0.1602(2) 0.0387(15) Uani 1 1 d . . .
H6A H 0.0809 0.6407 0.1542 0.058 Uiso 1 1 calc R . .
H6B H 0.0955 0.7869 0.1523 0.058 Uiso 1 1 calc R . .
H6C H 0.1287 0.6889 0.1986 0.058 Uiso 1 1 calc R . .
C7 C 0.17291(16) 0.8488(5) 0.1614(2) 0.0243(12) Uani 1 1 d . . .
H7 H 0.1570 0.8714 0.1792 0.029 Uiso 1 1 calc . . .
C8 C 0.20789(16) 0.9303(5) 0.17056(19) 0.0232(12) Uani 1 1 d . . .
C9 C 0.21919(17) 1.0514(5) 0.2076(2) 0.0280(13) Uani 1 1 d . . .
C10 C 0.18047(19) 1.1453(5) 0.1822(2) 0.0423(16) Uani 1 1 d . . .
H10A H 0.1873 1.2223 0.2057 0.063 Uiso 1 1 calc R . .
H10B H 0.1549 1.1019 0.1793 0.063 Uiso 1 1 calc R . .
H10C H 0.1745 1.1715 0.1454 0.063 Uiso 1 1 calc R . .
C11 C 0.2287(2) 1.0107(6) 0.2653(2) 0.0385(15) Uani 1 1 d . . .
H11A H 0.2358 1.0879 0.2888 0.058 Uiso 1 1 calc R . .
H11B H 0.2534 0.9506 0.2814 0.058 Uiso 1 1 calc R . .
H11C H 0.2032 0.9677 0.2626 0.058 Uiso 1 1 calc R . .
C12 C 0.25909(18) 1.1210(5) 0.2134(2) 0.0338(14) Uani 1 1 d . . .
H12A H 0.2654 1.1973 0.2372 0.051 Uiso 1 1 calc R . .
H12B H 0.2536 1.1488 0.1770 0.051 Uiso 1 1 calc R . .
H12C H 0.2840 1.0618 0.2298 0.051 Uiso 1 1 calc R . .
C13 C 0.23070(16) 0.8938(5) 0.1450(2) 0.0247(13) Uani 1 1 d . . .
H13 H 0.2547 0.9451 0.1502 0.030 Uiso 1 1 calc . . .
C14 C 0.21956(16) 0.7826(5) 0.11134(19) 0.0230(12) Uani 1 1 d . . .
C15 C 0.24671(16) 0.7510(5) 0.08899(19) 0.0241(12) Uani 1 1 d . . .
H15 H 0.2693 0.8103 0.0956 0.029 Uiso 1 1 calc . . .
C16 C 0.27492(15) 0.6221(5) 0.04450(19) 0.0220(12) Uani 1 1 d . . .
C17 C 0.31419(16) 0.6876(5) 0.0634(2) 0.0255(13) Uani 1 1 d . . .
H17 H 0.3214 0.7572 0.0888 0.031 Uiso 1 1 calc . . .
C18 C 0.34307(16) 0.6524(5) 0.0456(2) 0.0273(13) Uani 1 1 d . . .
C19 C 0.38427(17) 0.7290(6) 0.0645(2) 0.0358(14) Uani 1 1 d . . .
H19A H 0.3863 0.7970 0.0902 0.054 Uiso 1 1 calc R . .
H19B H 0.3840 0.7691 0.0326 0.054 Uiso 1 1 calc R . .
H19C H 0.4093 0.6708 0.0831 0.054 Uiso 1 1 calc R . .
C20 C 0.33264(16) 0.5463(5) 0.0093(2) 0.0261(13) Uani 1 1 d . . .
C21 C 0.36360(17) 0.5035(6) -0.0098(2) 0.0355(14) Uani 1 1 d . . .
H21A H 0.3512 0.4292 -0.0348 0.053 Uiso 1 1 calc R . .
H21B H 0.3914 0.4782 0.0222 0.053 Uiso 1 1 calc R . .
H21C H 0.3683 0.5753 -0.0292 0.053 Uiso 1 1 calc R . .
C22 C 0.29384(16) 0.4824(5) -0.0091(2) 0.0270(13) Uani 1 1 d . . .
H22 H 0.2870 0.4106 -0.0334 0.032 Uiso 1 1 calc . . .
C23 C 0.26444(15) 0.5206(5) 0.00725(19) 0.0220(12) Uani 1 1 d . . .
C24 C 0.20526(16) 0.3875(5) -0.0523(2) 0.0253(13) Uani 1 1 d . . .
H24 H 0.2216 0.3668 -0.0697 0.030 Uiso 1 1 calc . . .
C25 C 0.16331(16) 0.3301(5) -0.0745(2) 0.0274(13) Uani 1 1 d . . .
C26 C 0.13440(16) 0.3648(5) -0.0562(2) 0.0248(13) Uani 1 1 d . . .
C27 C 0.09201(16) 0.3101(5) -0.0831(2) 0.0269(13) Uani 1 1 d . . .
C28 C 0.05887(17) 0.3444(6) -0.0651(2) 0.0341(14) Uani 1 1 d . . .
C29 C 0.04594(19) 0.4886(6) -0.0786(3) 0.0448(16) Uani 1 1 d . . .
H29A H 0.0245 0.5111 -0.0676 0.067 Uiso 1 1 calc R . .
H29B H 0.0333 0.5029 -0.1183 0.067 Uiso 1 1 calc R . .
H29C H 0.0717 0.5434 -0.0584 0.067 Uiso 1 1 calc R . .
C30 C 0.07730(18) 0.3203(6) -0.0034(2) 0.0400(15) Uani 1 1 d . . .
H30A H 0.0553 0.3425 0.0067 0.060 Uiso 1 1 calc R . .
H30B H 0.1031 0.3743 0.0178 0.060 Uiso 1 1 calc R . .
H30C H 0.0852 0.2284 0.0049 0.060 Uiso 1 1 calc R . .
C31 C 0.01723(18) 0.2624(7) -0.0961(3) 0.0514(18) Uani 1 1 d . . .
H31A H -0.0032 0.2870 -0.0839 0.077 Uiso 1 1 calc R . .
H31B H 0.0245 0.1701 -0.0884 0.077 Uiso 1 1 calc R . .
H31C H 0.0039 0.2780 -0.1359 0.077 Uiso 1 1 calc R . .
C32 C 0.08188(16) 0.2258(5) -0.1266(2) 0.0264(13) Uani 1 1 d . . .
H32 H 0.0536 0.1890 -0.1445 0.032 Uiso 1 1 calc . . .
C33 C 0.10958(16) 0.1900(5) -0.1465(2) 0.0265(13) Uani 1 1 d . . .
C34 C 0.09376(17) 0.1043(5) -0.1977(2) 0.0293(13) Uani 1 1 d . . .
C35 C 0.0730(2) -0.0199(6) -0.1914(2) 0.0450(16) Uani 1 1 d . . .
H35A H 0.0629 -0.0737 -0.2245 0.068 Uiso 1 1 calc R . .
H35B H 0.0482 0.0029 -0.1867 0.068 Uiso 1 1 calc R . .
H35C H 0.0944 -0.0683 -0.1590 0.068 Uiso 1 1 calc R . .
C36 C 0.13076(18) 0.0660(6) -0.2079(2) 0.0430(16) Uani 1 1 d . . .
H36A H 0.1192 0.0121 -0.2412 0.065 Uiso 1 1 calc R . .
H36B H 0.1527 0.0168 -0.1762 0.065 Uiso 1 1 calc R . .
H36C H 0.1440 0.1446 -0.2129 0.065 Uiso 1 1 calc R . .
C37 C 0.05991(18) 0.1798(6) -0.2487(2) 0.0379(15) Uani 1 1 d . . .
H37A H 0.0499 0.1255 -0.2816 0.057 Uiso 1 1 calc R . .
H37B H 0.0732 0.2593 -0.2529 0.057 Uiso 1 1 calc R . .
H37C H 0.0352 0.2027 -0.2440 0.057 Uiso 1 1 calc R . .
C38 C 0.15072(17) 0.2431(5) -0.1189(2) 0.0285(13) Uani 1 1 d . . .
H38 H 0.1711 0.2204 -0.1300 0.034 Uiso 1 1 calc . . .
C39 C 0.22691(17) 0.3658(5) 0.0941(2) 0.0308(14) Uani 1 1 d . . .
H39A H 0.2142 0.3600 0.1180 0.046 Uiso 1 1 calc R . .
H39B H 0.2580 0.3848 0.1165 0.046 Uiso 1 1 calc R . .
H39C H 0.2229 0.2829 0.0748 0.046 Uiso 1 1 calc R . .
O1T1 O 0.1527(2) 0.4025(6) 0.3239(2) 0.0868(17) Uani 1 1 d D . .
C1T1 C 0.1527(3) 0.2988(11) 0.2847(3) 0.104(3) Uani 1 1 d D . .
H1T1 H 0.1747 0.3162 0.2737 0.125 Uiso 1 1 calc R . .
H1T2 H 0.1566 0.2100 0.3001 0.125 Uiso 1 1 calc R . .
C2T1 C 0.1097(3) 0.3208(8) 0.2409(3) 0.092(3) Uani 1 1 d D . .
H2T1 H 0.0954 0.2359 0.2262 0.111 Uiso 1 1 calc R . .
H2T2 H 0.1109 0.3673 0.2107 0.111 Uiso 1 1 calc R . .
C3T1 C 0.0829(4) 0.3978(10) 0.2581(5) 0.152(5) Uani 1 1 d D . .
H3T1 H 0.0664 0.3408 0.2695 0.182 Uiso 1 1 calc R . .
H3T2 H 0.0626 0.4564 0.2283 0.182 Uiso 1 1 calc R . .
C4T1 C 0.1174(4) 0.4728(9) 0.3061(4) 0.142(6) Uani 1 1 d D . .
H4T1 H 0.1215 0.5598 0.2942 0.170 Uiso 1 1 calc R . .
H4T2 H 0.1096 0.4834 0.3352 0.170 Uiso 1 1 calc R . .
O1T2 C 0.0551(3) 0.0524(8) 0.1414(3) 0.083(3) Uani 1 1 d . . .
C1T2 C 0.0601(2) 0.0566(9) 0.0918(3) 0.085(3) Uani 1 1 d . B .
H1T3 H 0.0453 -0.0146 0.0650 0.102 Uiso 1 1 calc R A 1
H1T4 H 0.0902 0.0698 0.0995 0.102 Uiso 1 1 calc R A 1
C2T2 C 0.0331(11) 0.182(3) 0.0802(15) 0.188(13) Uiso 0.50 1 d P B 1
H2T3 H 0.0495 0.2452 0.1103 0.226 Uiso 0.50 1 calc PR B 1
H2T4 H 0.0284 0.2213 0.0454 0.226 Uiso 0.50 1 calc PR B 1
C'T2 C 0.0192(7) 0.083(2) 0.0495(8) 0.104(6) Uiso 0.50 1 d P B 2
H'T1 H 0.0033 0.0020 0.0323 0.124 Uiso 0.50 1 calc PR B 2
H'T2 H 0.0205 0.1368 0.0210 0.124 Uiso 0.50 1 calc PR B 2
C3T2 C -0.0035(4) 0.1598(16) 0.0766(7) 0.188(7) Uani 1 1 d . . .
H3T3 H -0.0195 0.0895 0.0499 0.226 Uiso 1 1 calc R B 1
H3T4 H -0.0218 0.2389 0.0664 0.226 Uiso 1 1 calc R B 1
C4T2 C 0.0105(3) 0.1222(9) 0.1300(3) 0.076(2) Uani 1 1 d . B .
H4T3 H -0.0098 0.0606 0.1326 0.091 Uiso 1 1 calc R C 1
H4T4 H 0.0158 0.1973 0.1547 0.091 Uiso 1 1 calc R C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al .0645 .0514 '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
O2 Al O1 89.44(16) . . ?
O2 Al C39 111.1(2) . . ?
O1 Al C39 107.5(2) . . ?
O2 Al N1 141.59(18) . . ?
O1 Al N1 88.34(16) . . ?
C39 Al N1 106.1(2) . . ?
O2 Al N2 87.54(16) . . ?
O1 Al N2 152.99(18) . . ?
C39 Al N2 98.6(2) . . ?
N1 Al N2 77.67(16) . . ?
C15 N1 C16 119.3(4) . . ?
C15 N1 Al 125.8(3) . . ?
C16 N1 Al 114.7(3) . . ?
C24 N2 C23 120.9(4) . . ?
C24 N2 Al 124.4(3) . . ?
C23 N2 Al 114.4(3) . . ?
C1 O1 Al 134.1(3) . . ?
C26 O2 Al 132.8(3) . . ?
O1 C1 C14 120.3(4) . . ?
O1 C1 C2 121.2(4) . . ?
C14 C1 C2 118.5(4) . . ?
C7 C2 C1 117.2(5) . . ?
C7 C2 C3 122.1(4) . . ?
C1 C2 C3 120.7(4) . . ?
C2 C3 C6 111.9(4) . . ?
C2 C3 C4 109.1(4) . . ?
C6 C3 C4 107.9(4) . . ?
C2 C3 C5 110.9(4) . . ?
C6 C3 C5 106.5(4) . . ?
C4 C3 C5 110.5(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 C8 125.3(4) . . ?
C2 C7 H7 117.3 . . ?
C8 C7 H7 117.3 . . ?
C13 C8 C7 115.9(5) . . ?
C13 C8 C9 123.2(5) . . ?
C7 C8 C9 120.9(4) . . ?
C12 C9 C10 109.0(4) . . ?
C12 C9 C11 108.1(4) . . ?
C10 C9 C11 109.5(5) . . ?
C12 C9 C8 111.6(4) . . ?
C10 C9 C8 109.0(4) . . ?
C11 C9 C8 109.5(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 C14 121.9(5) . . ?
C8 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C1 120.9(4) . . ?
C13 C14 C15 117.0(5) . . ?
C1 C14 C15 122.1(5) . . ?
N1 C15 C14 125.3(5) . . ?
N1 C15 H15 117.3 . . ?
C14 C15 H15 117.3 . . ?
C23 C16 C17 119.3(4) . . ?
C23 C16 N1 114.2(4) . . ?
C17 C16 N1 126.4(5) . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C20 118.9(5) . . ?
C17 C18 C19 119.9(5) . . ?
C20 C18 C19 121.3(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C18 119.6(5) . . ?
C22 C20 C21 120.0(5) . . ?
C18 C20 C21 120.4(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 121.3(5) . . ?
C20 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C16 C23 C22 119.7(5) . . ?
C16 C23 N2 113.8(4) . . ?
C22 C23 N2 126.5(4) . . ?
N2 C24 C25 125.6(4) . . ?
N2 C24 H24 117.2 . . ?
C25 C24 H24 117.2 . . ?
C26 C25 C38 121.0(5) . . ?
C26 C25 C24 122.1(5) . . ?
C38 C25 C24 116.7(5) . . ?
O2 C26 C25 120.4(4) . . ?
O2 C26 C27 120.7(4) . . ?
C25 C26 C27 118.8(5) . . ?
C32 C27 C26 116.9(5) . . ?
C32 C27 C28 121.7(4) . . ?
C26 C27 C28 121.3(4) . . ?
C30 C28 C27 111.5(4) . . ?
C30 C28 C31 107.2(5) . . ?
C27 C28 C31 111.6(4) . . ?
C30 C28 C29 109.8(5) . . ?
C27 C28 C29 108.9(5) . . ?
C31 C28 C29 107.7(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 C33 126.0(5) . . ?
C27 C32 H32 117.0 . . ?
C33 C32 H32 117.0 . . ?
C38 C33 C32 115.6(5) . . ?
C38 C33 C34 123.0(5) . . ?
C32 C33 C34 121.4(5) . . ?
C35 C34 C33 110.3(4) . . ?
C35 C34 C36 108.4(5) . . ?
C33 C34 C36 112.0(4) . . ?
C35 C34 C37 109.2(5) . . ?
C33 C34 C37 109.2(4) . . ?
C36 C34 C37 107.6(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 C25 121.7(5) . . ?
C33 C38 H38 119.1 . . ?
C25 C38 H38 119.1 . . ?
Al C39 H39A 109.5 . . ?
Al C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Al C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C4T1 O1T1 C1T1 117.0(6) . . ?
C2T1 C1T1 O1T1 97.0(6) . . ?
C2T1 C1T1 H1T1 112.4 . . ?
O1T1 C1T1 H1T1 112.4 . . ?
C2T1 C1T1 H1T2 112.4 . . ?
O1T1 C1T1 H1T2 112.4 . . ?
H1T1 C1T1 H1T2 109.9 . . ?
C1T1 C2T1 C3T1 113.0(7) . . ?
C1T1 C2T1 H2T1 109.0 . . ?
C3T1 C2T1 H2T1 109.0 . . ?
C1T1 C2T1 H2T2 109.0 . . ?
C3T1 C2T1 H2T2 109.0 . . ?
H2T1 C2T1 H2T2 107.8 . . ?
C2T1 C3T1 C4T1 101.3(8) . . ?
C2T1 C3T1 H3T1 111.5 . . ?
C4T1 C3T1 H3T1 111.5 . . ?
C2T1 C3T1 H3T2 111.5 . . ?
C4T1 C3T1 H3T2 111.5 . . ?
H3T1 C3T1 H3T2 109.3 . . ?
O1T1 C4T1 C3T1 104.8(7) . . ?
O1T1 C4T1 H4T1 110.8 . . ?
C3T1 C4T1 H4T1 110.8 . . ?
O1T1 C4T1 H4T2 110.8 . . ?
C3T1 C4T1 H4T2 110.8 . . ?
H4T1 C4T1 H4T2 108.9 . . ?
C1T2 O1T2 C4T2 111.4(6) . . ?
C1T2 O1T2 C2T2 50.0(11) . . ?
C4T2 O1T2 C2T2 67.0(11) . . ?
C'T2 C1T2 O1T2 104.1(11) . . ?
C'T2 C1T2 C2T2 50.9(14) . . ?
O1T2 C1T2 C2T2 82.5(14) . . ?
C'T2 C1T2 H1T3 64.0 . . ?
O1T2 C1T2 H1T3 114.9 . . ?
C2T2 C1T2 H1T3 114.9 . . ?
C'T2 C1T2 H1T4 136.6 . . ?
O1T2 C1T2 H1T4 114.9 . . ?
C2T2 C1T2 H1T4 114.9 . . ?
H1T3 C1T2 H1T4 111.9 . . ?
C3T2 C2T2 C1T2 112(3) . . ?
C3T2 C2T2 O1T2 84.0(19) . . ?
C1T2 C2T2 O1T2 47.5(11) . . ?
C3T2 C2T2 C4T2 42.1(13) . . ?
C1T2 C2T2 C4T2 91.1(17) . . ?
O1T2 C2T2 C4T2 47.6(8) . . ?
C3T2 C2T2 H2T3 109.3 . . ?
C1T2 C2T2 H2T3 109.3 . . ?
O1T2 C2T2 H2T3 84.1 . . ?
C4T2 C2T2 H2T3 83.3 . . ?
C3T2 C2T2 H2T4 109.3 . . ?
C1T2 C2T2 H2T4 109.3 . . ?
O1T2 C2T2 H2T4 156.8 . . ?
C4T2 C2T2 H2T4 150.9 . . ?
H2T3 C2T2 H2T4 108.0 . . ?
C1T2 C'T2 C3T2 105.3(15) . . ?
C1T2 C'T2 H'T1 110.7 . . ?
C3T2 C'T2 H'T1 110.7 . . ?
C1T2 C'T2 H'T2 110.7 . . ?
C3T2 C'T2 H'T2 110.7 . . ?
H'T1 C'T2 H'T2 108.8 . . ?
C2T2 C3T2 C4T2 99.4(19) . . ?
C2T2 C3T2 C'T2 51.5(17) . . ?
C4T2 C3T2 C'T2 113.0(11) . . ?
C2T2 C3T2 H3T3 111.9 . . ?
C4T2 C3T2 H3T3 111.9 . . ?
C'T2 C3T2 H3T3 60.7 . . ?
C2T2 C3T2 H3T4 111.9 . . ?
C4T2 C3T2 H3T4 111.9 . . ?
C'T2 C3T2 H3T4 134.1 . . ?
H3T3 C3T2 H3T4 109.6 . . ?
C3T2 C4T2 O1T2 97.2(8) . . ?
C3T2 C4T2 C2T2 38.5(10) . . ?
O1T2 C4T2 C2T2 65.4(11) . . ?
C3T2 C4T2 H4T3 112.3 . . ?
O1T2 C4T2 H4T3 112.3 . . ?
C2T2 C4T2 H4T3 143.3 . . ?
C3T2 C4T2 H4T4 112.3 . . ?
O1T2 C4T2 H4T4 112.3 . . ?
C2T2 C4T2 H4T4 103.9 . . ?
H4T3 C4T2 H4T4 109.9 . . ?
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
Al O2 1.811(4) . ?
Al O1 1.812(3) . ?
Al C39 1.962(5) . ?
Al N1 2.023(4) . ?
Al N2 2.038(4) . ?
N1 C15 1.305(6) . ?
N1 C16 1.427(6) . ?
N2 C24 1.298(6) . ?
N2 C23 1.416(6) . ?
O1 C1 1.326(6) . ?
O2 C26 1.338(6) . ?
C1 C14 1.416(7) . ?
C1 C2 1.423(7) . ?
C2 C7 1.391(7) . ?
C2 C3 1.527(7) . ?
C3 C6 1.540(7) . ?
C3 C4 1.541(7) . ?
C3 C5 1.542(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.412(7) . ?
C7 H7 0.9500 . ?
C8 C13 1.375(7) . ?
C8 C9 1.540(7) . ?
C9 C12 1.522(7) . ?
C9 C10 1.534(7) . ?
C9 C11 1.534(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.406(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.425(7) . ?
C15 H15 0.9500 . ?
C16 C23 1.388(7) . ?
C16 C17 1.394(7) . ?
C17 C18 1.394(7) . ?
C17 H17 0.9500 . ?
C18 C20 1.408(7) . ?
C18 C19 1.507(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.375(7) . ?
C20 C21 1.510(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.390(7) . ?
C22 H22 0.9500 . ?
C24 C25 1.425(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(7) . ?
C25 C38 1.410(7) . ?
C26 C27 1.421(7) . ?
C27 C32 1.389(7) . ?
C27 C28 1.534(7) . ?
C28 C30 1.532(8) . ?
C28 C31 1.540(8) . ?
C28 C29 1.543(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.401(7) . ?
C32 H32 0.9500 . ?
C33 C38 1.380(7) . ?
C33 C34 1.529(7) . ?
C34 C35 1.529(8) . ?
C34 C36 1.531(7) . ?
C34 C37 1.541(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O1T1 C4T1 1.310(10) . ?
O1T1 C1T1 1.532(9) . ?
C1T1 C2T1 1.421(9) . ?
C1T1 H1T1 0.9900 . ?
C1T1 H1T2 0.9900 . ?
C2T1 C3T1 1.490(11) . ?
C2T1 H2T1 0.9900 . ?
C2T1 H2T2 0.9900 . ?
C3T1 C4T1 1.502(12) . ?
C3T1 H3T1 0.9900 . ?
C3T1 H3T2 0.9900 . ?
C4T1 H4T1 0.9900 . ?
C4T1 H4T2 0.9900 . ?
O1T2 C1T2 1.485(11) . ?
O1T2 C4T2 1.620(11) . ?
O1T2 C2T2 2.00(3) . ?
C1T2 C'T2 1.37(2) . ?
C1T2 C2T2 1.54(4) . ?
C1T2 H1T3 0.9900 . ?
C1T2 H1T4 0.9900 . ?
C2T2 C3T2 1.27(3) . ?
C2T2 C4T2 2.02(3) . ?
C2T2 H2T3 0.9900 . ?
C2T2 H2T4 0.9900 . ?
C'T2 C3T2 1.57(2) . ?
C'T2 H'T1 0.9900 . ?
C'T2 H'T2 0.9900 . ?
C3T2 C4T2 1.375(15) . ?
C3T2 H3T3 0.9900 . ?
C3T2 H3T4 0.9900 . ?
C4T2 H4T3 0.9900 . ?
C4T2 H4T4 0.9900 . ?
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
O2 Al N1 C15 96.9(4) . . . . ?
O1 Al N1 C15 9.9(4) . . . . ?
C39 Al N1 C15 -97.8(4) . . . . ?
N2 Al N1 C15 166.6(4) . . . . ?
O2 Al N1 C16 -88.2(4) . . . . ?
O1 Al N1 C16 -175.2(3) . . . . ?
C39 Al N1 C16 77.1(3) . . . . ?
N2 Al N1 C16 -18.4(3) . . . . ?
O2 Al N2 C24 -21.4(4) . . . . ?
O1 Al N2 C24 -105.4(5) . . . . ?
C39 Al N2 C24 89.5(4) . . . . ?
N1 Al N2 C24 -165.8(4) . . . . ?
O2 Al N2 C23 164.5(3) . . . . ?
O1 Al N2 C23 80.6(5) . . . . ?
C39 Al N2 C23 -84.5(4) . . . . ?
N1 Al N2 C23 20.2(3) . . . . ?
O2 Al O1 C1 -165.1(4) . . . . ?
C39 Al O1 C1 83.0(4) . . . . ?
N1 Al O1 C1 -23.4(4) . . . . ?
N2 Al O1 C1 -81.6(6) . . . . ?
O1 Al O2 C26 -176.1(4) . . . . ?
C39 Al O2 C26 -67.5(5) . . . . ?
N1 Al O2 C26 97.3(5) . . . . ?
N2 Al O2 C26 30.8(4) . . . . ?
Al O1 C1 C14 24.9(7) . . . . ?
Al O1 C1 C2 -155.9(4) . . . . ?
O1 C1 C2 C7 -174.7(4) . . . . ?
C14 C1 C2 C7 4.5(7) . . . . ?
O1 C1 C2 C3 5.0(7) . . . . ?
C14 C1 C2 C3 -175.7(4) . . . . ?
C7 C2 C3 C6 -6.8(7) . . . . ?
C1 C2 C3 C6 173.4(5) . . . . ?
C7 C2 C3 C4 112.5(5) . . . . ?
C1 C2 C3 C4 -67.3(6) . . . . ?
C7 C2 C3 C5 -125.6(5) . . . . ?
C1 C2 C3 C5 54.7(6) . . . . ?
C1 C2 C7 C8 -1.6(7) . . . . ?
C3 C2 C7 C8 178.7(5) . . . . ?
C2 C7 C8 C13 -1.0(7) . . . . ?
C2 C7 C8 C9 179.4(5) . . . . ?
C13 C8 C9 C12 -1.9(7) . . . . ?
C7 C8 C9 C12 177.6(4) . . . . ?
C13 C8 C9 C10 118.6(5) . . . . ?
C7 C8 C9 C10 -61.9(6) . . . . ?
C13 C8 C9 C11 -121.6(5) . . . . ?
C7 C8 C9 C11 57.9(6) . . . . ?
C7 C8 C13 C14 0.5(7) . . . . ?
C9 C8 C13 C14 -179.9(4) . . . . ?
C8 C13 C14 C1 2.6(7) . . . . ?
C8 C13 C14 C15 -177.2(5) . . . . ?
O1 C1 C14 C13 174.1(4) . . . . ?
C2 C1 C14 C13 -5.2(7) . . . . ?
O1 C1 C14 C15 -6.1(7) . . . . ?
C2 C1 C14 C15 174.6(4) . . . . ?
C16 N1 C15 C14 -174.5(4) . . . . ?
Al N1 C15 C14 0.2(7) . . . . ?
C13 C14 C15 N1 175.0(5) . . . . ?
C1 C14 C15 N1 -4.8(8) . . . . ?
C15 N1 C16 C23 -170.7(4) . . . . ?
Al N1 C16 C23 14.0(5) . . . . ?
C15 N1 C16 C17 10.2(7) . . . . ?
Al N1 C16 C17 -165.1(4) . . . . ?
C23 C16 C17 C18 -0.2(7) . . . . ?
N1 C16 C17 C18 178.8(4) . . . . ?
C16 C17 C18 C20 -2.0(7) . . . . ?
C16 C17 C18 C19 177.0(5) . . . . ?
C17 C18 C20 C22 2.0(7) . . . . ?
C19 C18 C20 C22 -177.1(5) . . . . ?
C17 C18 C20 C21 -178.6(5) . . . . ?
C19 C18 C20 C21 2.4(7) . . . . ?
C18 C20 C22 C23 0.3(7) . . . . ?
C21 C20 C22 C23 -179.2(5) . . . . ?
C17 C16 C23 C22 2.5(7) . . . . ?
N1 C16 C23 C22 -176.7(4) . . . . ?
C17 C16 C23 N2 -177.7(4) . . . . ?
N1 C16 C23 N2 3.1(6) . . . . ?
C20 C22 C23 C16 -2.5(7) . . . . ?
C20 C22 C23 N2 177.7(5) . . . . ?
C24 N2 C23 C16 167.0(5) . . . . ?
Al N2 C23 C16 -18.8(5) . . . . ?
C24 N2 C23 C22 -13.2(7) . . . . ?
Al N2 C23 C22 161.0(4) . . . . ?
C23 N2 C24 C25 -177.8(5) . . . . ?
Al N2 C24 C25 8.5(7) . . . . ?
N2 C24 C25 C26 7.3(8) . . . . ?
N2 C24 C25 C38 -177.2(5) . . . . ?
Al O2 C26 C25 -24.6(7) . . . . ?
Al O2 C26 C27 158.5(4) . . . . ?
C38 C25 C26 O2 -176.7(5) . . . . ?
C24 C25 C26 O2 -1.4(8) . . . . ?
C38 C25 C26 C27 0.3(8) . . . . ?
C24 C25 C26 C27 175.6(5) . . . . ?
O2 C26 C27 C32 176.4(5) . . . . ?
C25 C26 C27 C32 -0.6(7) . . . . ?
O2 C26 C27 C28 -2.9(8) . . . . ?
C25 C26 C27 C28 -179.8(5) . . . . ?
C32 C27 C28 C30 126.7(5) . . . . ?
C26 C27 C28 C30 -54.1(7) . . . . ?
C32 C27 C28 C31 6.9(7) . . . . ?
C26 C27 C28 C31 -174.0(5) . . . . ?
C32 C27 C28 C29 -111.9(6) . . . . ?
C26 C27 C28 C29 67.3(6) . . . . ?
C26 C27 C32 C33 -0.2(8) . . . . ?
C28 C27 C32 C33 179.0(5) . . . . ?
C27 C32 C33 C38 1.3(8) . . . . ?
C27 C32 C33 C34 -175.3(5) . . . . ?
C38 C33 C34 C35 130.9(5) . . . . ?
C32 C33 C34 C35 -52.9(7) . . . . ?
C38 C33 C34 C36 9.9(7) . . . . ?
C32 C33 C34 C36 -173.8(5) . . . . ?
C38 C33 C34 C37 -109.1(6) . . . . ?
C32 C33 C34 C37 67.1(6) . . . . ?
C32 C33 C38 C25 -1.6(8) . . . . ?
C34 C33 C38 C25 174.9(5) . . . . ?
C26 C25 C38 C33 0.9(8) . . . . ?
C24 C25 C38 C33 -174.6(5) . . . . ?
C4T1 O1T1 C1T1 C2T1 -1.5(11) . . . . ?
O1T1 C1T1 C2T1 C3T1 -15.8(10) . . . . ?
C1T1 C2T1 C3T1 C4T1 26.0(12) . . . . ?
C1T1 O1T1 C4T1 C3T1 17.3(13) . . . . ?
C2T1 C3T1 C4T1 O1T1 -24.5(12) . . . . ?
C4T2 O1T2 C1T2 C'T2 -17.6(14) . . . . ?
C2T2 O1T2 C1T2 C'T2 -46.5(15) . . . . ?
C4T2 O1T2 C1T2 C2T2 28.9(15) . . . . ?
C'T2 C1T2 C2T2 C3T2 56(2) . . . . ?
O1T2 C1T2 C2T2 C3T2 -59(3) . . . . ?
C'T2 C1T2 C2T2 O1T2 115.0(17) . . . . ?
C'T2 C1T2 C2T2 C4T2 93.9(19) . . . . ?
O1T2 C1T2 C2T2 C4T2 -21.1(10) . . . . ?
C1T2 O1T2 C2T2 C3T2 127(3) . . . . ?
C4T2 O1T2 C2T2 C3T2 -23.9(16) . . . . ?
C4T2 O1T2 C2T2 C1T2 -150.8(15) . . . . ?
C1T2 O1T2 C2T2 C4T2 150.8(15) . . . . ?
O1T2 C1T2 C'T2 C3T2 27.2(17) . . . . ?
C2T2 C1T2 C'T2 C3T2 -40.6(18) . . . . ?
C1T2 C2T2 C3T2 C4T2 66(3) . . . . ?
O1T2 C2T2 C3T2 C4T2 26.5(16) . . . . ?
C1T2 C2T2 C3T2 C'T2 -46.0(19) . . . . ?
O1T2 C2T2 C3T2 C'T2 -85.5(18) . . . . ?
C4T2 C2T2 C3T2 C'T2 -112.0(19) . . . . ?
C1T2 C'T2 C3T2 C2T2 51(2) . . . . ?
C1T2 C'T2 C3T2 C4T2 -32(2) . . . . ?
C2T2 C3T2 C4T2 O1T2 -33(2) . . . . ?
C'T2 C3T2 C4T2 O1T2 18.6(16) . . . . ?
C'T2 C3T2 C4T2 C2T2 52.0(17) . . . . ?
C1T2 O1T2 C4T2 C3T2 -1.5(12) . . . . ?
C2T2 O1T2 C4T2 C3T2 22.1(15) . . . . ?
C1T2 O1T2 C4T2 C2T2 -23.7(13) . . . . ?
C1T2 C2T2 C4T2 C3T2 -122(3) . . . . ?
O1T2 C2T2 C4T2 C3T2 -143(2) . . . . ?
C3T2 C2T2 C4T2 O1T2 143(2) . . . . ?
C1T2 C2T2 C4T2 O1T2 21.1(11) . . . . ?
