#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179255 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317519.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_4317519
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            'C42 H60 Al Cl4 N2 O4 P'
_chemical_formula_weight         856.67
_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                91.552(10)
_cell_angle_beta                 106.656(10)
_cell_angle_gamma                104.090(10)
_cell_formula_units_Z            2
_cell_length_a                   12.101(2)
_cell_length_b                   12.533(2)
_cell_length_c                   16.136(2)
_cell_measurement_reflns_used    37700
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     2261.6(6)
_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 (Shelxdrick, 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         .498
_refine_diff_density_min         -.492
_refine_diff_density_rms         .054
_refine_ls_extinction_coef       0.0004(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     897
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+2.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                6280
_reflns_number_total             7954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110326_3.cif
_cod_data_source_block           k00085_Salben(tBu)AlO2P(H)Ph]2_Compound8
_cod_database_code               4317519
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
P P 0.06741(5) 1.01446(5) -0.08298(4) 0.02007(15) Uani 1 1 d U . .
H1P H -0.0411 0.9609 -0.1265 0.024 Uiso 1 1 d R . .
Al Al 0.05655(6) 0.81357(5) 0.03269(4) 0.01821(16) Uani 1 1 d U . .
N1 N -0.01019(16) 0.67176(15) 0.08405(12) 0.0218(4) Uani 1 1 d U . .
N2 N -0.05473(16) 0.73954(15) -0.08781(12) 0.0214(4) Uani 1 1 d U . .
O1 O 0.14759(13) 0.87512(12) 0.14301(9) 0.0207(3) Uani 1 1 d U . .
O2 O 0.17200(13) 0.75046(12) 0.01655(9) 0.0210(3) Uani 1 1 d U . .
O3 O 0.06720(13) 1.12609(12) -0.04511(10) 0.0218(3) Uani 1 1 d U . .
O4 O 0.11848(13) 0.94062(12) -0.01877(9) 0.0213(3) Uani 1 1 d U . .
C1 C 0.2098(2) 0.82753(19) 0.20531(14) 0.0207(5) Uani 1 1 d U A .
C2 C 0.3154(2) 0.88895(19) 0.26900(15) 0.0241(5) Uani 1 1 d U . .
C3 C 0.3535(2) 1.0165(2) 0.27724(15) 0.0280(5) Uani 1 1 d U . .
C4 C 0.3726(2) 1.0610(2) 0.19294(16) 0.0326(6) Uani 1 1 d U . .
H4A H 0.2994 1.0320 0.1444 0.049 Uiso 1 1 calc R . .
H4B H 0.4386 1.0373 0.1811 0.049 Uiso 1 1 calc R . .
H4C H 0.3920 1.1420 0.1997 0.049 Uiso 1 1 calc R . .
C5 C 0.4696(2) 1.0646(2) 0.35067(17) 0.0391(7) Uani 1 1 d U . .
H5A H 0.4606 1.0376 0.4054 0.059 Uiso 1 1 calc R . .
H5B H 0.4876 1.1455 0.3561 0.059 Uiso 1 1 calc R . .
H5C H 0.5350 1.0415 0.3375 0.059 Uiso 1 1 calc R . .
C6 C 0.2556(2) 1.0595(2) 0.29978(17) 0.0349(6) Uani 1 1 d U . .
H6A H 0.1795 1.0310 0.2537 0.052 Uiso 1 1 calc R . .
H6B H 0.2779 1.1405 0.3048 0.052 Uiso 1 1 calc R . .
H6C H 0.2471 1.0343 0.3551 0.052 Uiso 1 1 calc R . .
C7 C 0.3810(2) 0.8305(2) 0.32752(15) 0.0278(5) Uani 1 1 d U A .
H7 H 0.4543 0.8710 0.3680 0.033 Uiso 1 1 calc . . .
C8 C 0.3455(2) 0.7155(2) 0.33044(15) 0.0284(5) Uani 1 1 d U . .
C9 C 0.4226(2) 0.6551(2) 0.39499(17) 0.0380(6) Uani 0.751(7) 1 d PDU A 1
C10 C 0.5479(5) 0.7246(4) 0.4362(5) 0.091(3) Uani 0.751(7) 1 d PDU A 1
H10A H 0.5864 0.7446 0.3909 0.137 Uiso 0.751(7) 1 calc PR A 1
H10B H 0.5930 0.6827 0.4770 0.137 Uiso 0.751(7) 1 calc PR A 1
H10C H 0.5461 0.7920 0.4675 0.137 Uiso 0.751(7) 1 calc PR A 1
C11 C 0.3621(6) 0.6225(5) 0.4656(3) 0.0700(19) Uani 0.751(7) 1 d PDU A 1
H11A H 0.2799 0.5778 0.4383 0.105 Uiso 0.751(7) 1 calc PR A 1
H11B H 0.3610 0.6894 0.4978 0.105 Uiso 0.751(7) 1 calc PR A 1
H11C H 0.4066 0.5794 0.5056 0.105 Uiso 0.751(7) 1 calc PR A 1
C12 C 0.4251(5) 0.5486(4) 0.3479(3) 0.0576(15) Uani 0.751(7) 1 d PDU A 1
H12A H 0.3432 0.5025 0.3222 0.086 Uiso 0.751(7) 1 calc PR A 1
H12B H 0.4711 0.5080 0.3895 0.086 Uiso 0.751(7) 1 calc PR A 1
H12C H 0.4625 0.5669 0.3019 0.086 Uiso 0.751(7) 1 calc PR A 1
C9' C 0.4226(2) 0.6551(2) 0.39499(17) 0.0380(6) Uani 0.249(7) 1 d PDU A 2
C10' C 0.3634(15) 0.5364(10) 0.3974(13) 0.089(7) Uani 0.249(7) 1 d PDU A 2
H10D H 0.4179 0.5041 0.4402 0.133 Uiso 0.249(7) 1 calc PR A 2
H10E H 0.3432 0.4962 0.3398 0.133 Uiso 0.249(7) 1 calc PR A 2
H10F H 0.2903 0.5309 0.4136 0.133 Uiso 0.249(7) 1 calc PR A 2
C11' C 0.5396(13) 0.6635(16) 0.3694(11) 0.071(5) Uani 0.249(7) 1 d PDU A 2
H11D H 0.5768 0.7412 0.3653 0.107 Uiso 0.249(7) 1 calc PR A 2
H11E H 0.5200 0.6206 0.3130 0.107 Uiso 0.249(7) 1 calc PR A 2
H11F H 0.5953 0.6342 0.4137 0.107 Uiso 0.249(7) 1 calc PR A 2
C12' C 0.4602(16) 0.7122(14) 0.4869(7) 0.068(5) Uani 0.249(7) 1 d PDU A 2
H12D H 0.4994 0.7906 0.4874 0.101 Uiso 0.249(7) 1 calc PR A 2
H12E H 0.5159 0.6773 0.5261 0.101 Uiso 0.249(7) 1 calc PR A 2
H12F H 0.3895 0.7056 0.5065 0.101 Uiso 0.249(7) 1 calc PR A 2
C13 C 0.2365(2) 0.6601(2) 0.27416(15) 0.0286(5) Uani 1 1 d U A .
H13 H 0.2060 0.5836 0.2777 0.034 Uiso 1 1 calc . . .
C14 C 0.1687(2) 0.71339(19) 0.21139(14) 0.0242(5) Uani 1 1 d U . .
C15 C 0.0560(2) 0.64607(19) 0.15449(15) 0.0255(5) Uani 1 1 d U A .
H15 H 0.0275 0.5748 0.1709 0.031 Uiso 1 1 calc . . .
C16 C -0.1180(2) 0.58223(19) 0.03777(16) 0.0278(5) Uani 1 1 d U . .
H16A H -0.1325 0.5264 0.0783 0.033 Uiso 1 1 calc R . .
H16B H -0.1018 0.5455 -0.0109 0.033 Uiso 1 1 calc R . .
C17 C -0.2317(2) 0.6206(2) 0.00153(16) 0.0285(5) Uani 1 1 d U . .
H17A H -0.2997 0.5656 0.0112 0.034 Uiso 1 1 calc R . .
H17B H -0.2226 0.6915 0.0347 0.034 Uiso 1 1 calc R . .
C18 C -0.2621(2) 0.6366(2) -0.09529(16) 0.0298(6) Uani 1 1 d U . .
H18A H -0.2574 0.5700 -0.1271 0.036 Uiso 1 1 calc R . .
H18B H -0.3459 0.6414 -0.1160 0.036 Uiso 1 1 calc R . .
C19 C -0.1829(2) 0.7380(2) -0.11902(16) 0.0255(5) Uani 1 1 d U . .
H19A H -0.2076 0.7386 -0.1830 0.031 Uiso 1 1 calc R . .
H19B H -0.1942 0.8056 -0.0932 0.031 Uiso 1 1 calc R . .
C20 C -0.0164(2) 0.69663(18) -0.14418(14) 0.0230(5) Uani 1 1 d U . .
H20 H -0.0730 0.6704 -0.1997 0.028 Uiso 1 1 calc . . .
C21 C 0.1019(2) 0.68381(18) -0.13285(14) 0.0216(5) Uani 1 1 d U . .
C22 C 0.1930(2) 0.71364(18) -0.05235(14) 0.0215(5) Uani 1 1 d U . .
C23 C 0.3094(2) 0.70109(19) -0.04843(15) 0.0241(5) Uani 1 1 d U . .
C24 C 0.4159(2) 0.7433(2) 0.03368(16) 0.0293(6) Uani 1 1 d U . .
C25 C 0.3961(2) 0.6819(2) 0.11109(17) 0.0385(6) Uani 1 1 d U . .
H25A H 0.4650 0.7111 0.1627 0.058 Uiso 1 1 calc R . .
H25B H 0.3867 0.6029 0.0979 0.058 Uiso 1 1 calc R . .
H25C H 0.3238 0.6926 0.1222 0.058 Uiso 1 1 calc R . .
C26 C 0.4327(3) 0.8675(2) 0.0543(2) 0.0467(7) Uani 1 1 d U . .
H26A H 0.5002 0.8955 0.1070 0.070 Uiso 1 1 calc R . .
H26B H 0.3599 0.8797 0.0635 0.070 Uiso 1 1 calc R . .
H26C H 0.4487 0.9068 0.0055 0.070 Uiso 1 1 calc R . .
C27 C 0.5331(2) 0.7284(3) 0.0223(2) 0.0516(8) Uani 1 1 d U . .
H27A H 0.5984 0.7566 0.0763 0.077 Uiso 1 1 calc R . .
H27B H 0.5508 0.7693 -0.0252 0.077 Uiso 1 1 calc R . .
H27C H 0.5251 0.6497 0.0087 0.077 Uiso 1 1 calc R . .
C28 C 0.3229(2) 0.6560(2) -0.12286(16) 0.0283(5) Uani 1 1 d U . .
H28 H 0.3994 0.6464 -0.1196 0.034 Uiso 1 1 calc . . .
C29 C 0.2326(2) 0.62320(19) -0.20290(15) 0.0272(5) Uani 1 1 d U . .
C30 C 0.2587(2) 0.5704(2) -0.27954(17) 0.0359(6) Uani 1 1 d U . .
C31 C 0.3769(3) 0.6388(3) -0.2902(2) 0.0636(10) Uani 1 1 d U . .
H31A H 0.3928 0.6042 -0.3392 0.095 Uiso 1 1 calc R . .
H31B H 0.4421 0.6418 -0.2369 0.095 Uiso 1 1 calc R . .
H31C H 0.3709 0.7140 -0.3014 0.095 Uiso 1 1 calc R . .
C32 C 0.1609(3) 0.5652(3) -0.36495(18) 0.0531(8) Uani 1 1 d U . .
H32A H 0.1806 0.5310 -0.4123 0.080 Uiso 1 1 calc R . .
H32B H 0.1551 0.6402 -0.3768 0.080 Uiso 1 1 calc R . .
H32C H 0.0844 0.5210 -0.3606 0.080 Uiso 1 1 calc R . .
C33 C 0.2678(3) 0.4531(3) -0.2614(2) 0.0567(9) Uani 1 1 d U . .
H33A H 0.2848 0.4184 -0.3099 0.085 Uiso 1 1 calc R . .
H33B H 0.1921 0.4095 -0.2553 0.085 Uiso 1 1 calc R . .
H33C H 0.3324 0.4564 -0.2076 0.085 Uiso 1 1 calc R . .
C34 C 0.1231(2) 0.63926(19) -0.20653(15) 0.0255(5) Uani 1 1 d U . .
H34 H 0.0601 0.6200 -0.2598 0.031 Uiso 1 1 calc . . .
C35 C 0.1464(2) 1.03583(19) -0.16215(15) 0.0240(5) Uani 1 1 d U . .
C36 C 0.1337(3) 1.1203(2) -0.21567(17) 0.0362(6) Uani 1 1 d U . .
H36 H 0.0879 1.1692 -0.2074 0.043 Uiso 1 1 calc . . .
C37 C 0.1878(3) 1.1330(2) -0.28074(19) 0.0477(8) Uani 1 1 d U . .
H37 H 0.1789 1.1903 -0.3175 0.057 Uiso 1 1 calc . . .
C38 C 0.2547(3) 1.0623(3) -0.29228(18) 0.0468(8) Uani 1 1 d U . .
H38 H 0.2915 1.0711 -0.3372 0.056 Uiso 1 1 calc . . .
C39 C 0.2686(3) 0.9792(2) -0.23930(19) 0.0407(7) Uani 1 1 d U . .
H39 H 0.3151 0.9310 -0.2477 0.049 Uiso 1 1 calc . . .
C40 C 0.2149(2) 0.9657(2) -0.17382(16) 0.0298(6) Uani 1 1 d U . .
H40 H 0.2249 0.9087 -0.1370 0.036 Uiso 1 1 calc . . .
C1A_2 C 0.8682(3) 0.1719(3) 0.58584(19) 0.0491(8) Uani 1 1 d U . .
H1A1_2 H 0.8269 0.1809 0.6293 0.059 Uiso 1 1 calc R . .
H1A2_2 H 0.9162 0.1185 0.6055 0.059 Uiso 1 1 calc R . .
Cl1A_2 Cl 0.96314(9) 0.29877(8) 0.58041(7) 0.0748(3) Uani 1 1 d U . .
Cl2A_2 Cl 0.76206(9) 0.11907(9) 0.48557(6) 0.0731(3) Uani 1 1 d U . .
C1B_3 C 0.0393(4) 0.1891(4) 0.3834(3) 0.0855(13) Uani 1 1 d U . .
H1B1_3 H -0.0381 0.2007 0.3851 0.103 Uiso 1 1 calc R . .
H1B2_3 H 0.0271 0.1506 0.3258 0.103 Uiso 1 1 calc R . .
Cl1B_3 Cl 0.14741(10) 0.32022(10) 0.39861(7) 0.0889(4) Uani 1 1 d U . .
Cl2B_3 Cl 0.08884(12) 0.10866(10) 0.46469(8) 0.0939(4) Uani 1 1 d U . .
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'
P P .1023 .0942 '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'
Cl Cl .1484 .1585 '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
O4 P O3 116.16(9) . . ?
O4 P C35 109.53(10) . . ?
O3 P C35 108.46(10) . . ?
O1 Al O2 92.92(7) . . ?
O1 Al O3 89.52(7) . 2_575 ?
O2 Al O3 177.42(8) . 2_575 ?
O1 Al O4 92.81(7) . . ?
O2 Al O4 90.19(7) . . ?
O3 Al O4 90.52(7) 2_575 . ?
O1 Al N2 176.16(8) . . ?
O2 Al N2 89.32(7) . . ?
O3 Al N2 88.20(7) 2_575 . ?
O4 Al N2 90.30(7) . . ?
O1 Al N1 89.07(7) . . ?
O2 Al N1 88.13(7) . . ?
O3 Al N1 91.07(7) 2_575 . ?
O4 Al N1 177.55(8) . . ?
N2 Al N1 87.89(8) . . ?
C15 N1 C16 114.44(19) . . ?
C15 N1 Al 118.90(15) . . ?
C16 N1 Al 125.29(15) . . ?
C20 N2 C19 114.60(19) . . ?
C20 N2 Al 122.44(15) . . ?
C19 N2 Al 122.84(15) . . ?
C1 O1 Al 127.68(14) . . ?
C22 O2 Al 133.52(14) . . ?
P O3 Al 132.68(10) . 2_575 ?
P O4 Al 136.41(10) . . ?
O1 C1 C14 119.9(2) . . ?
O1 C1 C2 121.7(2) . . ?
C14 C1 C2 118.3(2) . . ?
C7 C2 C1 117.8(2) . . ?
C7 C2 C3 120.7(2) . . ?
C1 C2 C3 121.5(2) . . ?
C5 C3 C6 106.9(2) . . ?
C5 C3 C4 107.3(2) . . ?
C6 C3 C4 109.9(2) . . ?
C5 C3 C2 112.2(2) . . ?
C6 C3 C2 108.2(2) . . ?
C4 C3 C2 112.06(19) . . ?
C2 C7 C8 124.3(2) . . ?
C13 C8 C7 116.5(2) . . ?
C13 C8 C9 121.5(2) . . ?
C7 C8 C9 122.0(2) . . ?
C10 C9 C12 109.7(4) . . ?
C10 C9 C11 109.8(4) . . ?
C12 C9 C11 107.7(3) . . ?
C10 C9 C8 112.6(3) . . ?
C12 C9 C8 109.2(2) . . ?
C11 C9 C8 107.7(3) . . ?
C8 C13 C14 121.9(2) . . ?
C13 C14 C1 120.7(2) . . ?
C13 C14 C15 116.9(2) . . ?
C1 C14 C15 122.3(2) . . ?
N1 C15 C14 127.4(2) . . ?
N1 C16 C17 114.67(19) . . ?
C18 C17 C16 114.5(2) . . ?
C19 C18 C17 115.7(2) . . ?
N2 C19 C18 112.06(19) . . ?
N2 C20 C21 127.7(2) . . ?
C22 C21 C34 121.1(2) . . ?
C22 C21 C20 122.2(2) . . ?
C34 C21 C20 116.8(2) . . ?
O2 C22 C21 121.0(2) . . ?
O2 C22 C23 121.0(2) . . ?
C21 C22 C23 117.9(2) . . ?
C28 C23 C22 117.6(2) . . ?
C28 C23 C24 121.4(2) . . ?
C22 C23 C24 120.9(2) . . ?
C25 C24 C23 111.2(2) . . ?
C25 C24 C26 109.8(2) . . ?
C23 C24 C26 108.6(2) . . ?
C25 C24 C27 107.0(2) . . ?
C23 C24 C27 112.5(2) . . ?
C26 C24 C27 107.5(2) . . ?
C23 C28 C29 125.3(2) . . ?
C34 C29 C28 116.4(2) . . ?
C34 C29 C30 123.7(2) . . ?
C28 C29 C30 119.9(2) . . ?
C32 C30 C33 109.3(2) . . ?
C32 C30 C29 111.8(2) . . ?
C33 C30 C29 108.5(2) . . ?
C32 C30 C31 107.4(2) . . ?
C33 C30 C31 109.7(3) . . ?
C29 C30 C31 110.1(2) . . ?
C29 C34 C21 121.6(2) . . ?
C40 C35 C36 119.7(2) . . ?
C40 C35 P 120.78(18) . . ?
C36 C35 P 119.44(18) . . ?
C37 C36 C35 120.0(2) . . ?
C38 C37 C36 119.9(3) . . ?
C39 C38 C37 120.7(2) . . ?
C38 C39 C40 120.0(2) . . ?
C39 C40 C35 119.8(2) . . ?
Cl1A_2 C1A_2 Cl2A_2 111.95(18) . . ?
Cl2B_3 C1B_3 Cl1B_3 109.8(2) . . ?
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
P O4 1.5084(16) . ?
P O3 1.5124(16) . ?
P C35 1.792(2) . ?
Al O1 1.8345(16) . ?
Al O2 1.8386(16) . ?
Al O3 1.8895(16) 2_575 ?
Al O4 1.9062(16) . ?
Al N2 2.061(2) . ?
Al N1 2.0645(19) . ?
N1 C15 1.289(3) . ?
N1 C16 1.484(3) . ?
N2 C20 1.292(3) . ?
N2 C19 1.482(3) . ?
O1 C1 1.323(3) . ?
O2 C22 1.306(3) . ?
O3 Al 1.8895(16) 2_575 ?
C1 C14 1.412(3) . ?
C1 C2 1.417(3) . ?
C2 C7 1.396(3) . ?
C2 C3 1.542(3) . ?
C3 C5 1.529(3) . ?
C3 C6 1.541(4) . ?
C3 C4 1.541(3) . ?
C7 C8 1.406(4) . ?
C8 C13 1.371(4) . ?
C8 C9 1.536(3) . ?
C9 C10 1.499(6) . ?
C9 C12 1.529(5) . ?
C9 C11 1.536(5) . ?
C13 C14 1.404(3) . ?
C14 C15 1.447(3) . ?
C16 C17 1.530(3) . ?
C17 C18 1.529(3) . ?
C18 C19 1.524(3) . ?
C20 C21 1.440(3) . ?
C21 C22 1.412(3) . ?
C21 C34 1.414(3) . ?
C22 C23 1.438(3) . ?
C23 C28 1.382(3) . ?
C23 C24 1.532(3) . ?
C24 C25 1.531(4) . ?
C24 C26 1.535(4) . ?
C24 C27 1.535(3) . ?
C28 C29 1.405(3) . ?
C29 C34 1.373(3) . ?
C29 C30 1.532(3) . ?
C30 C32 1.525(4) . ?
C30 C33 1.531(4) . ?
C30 C31 1.537(4) . ?
C35 C40 1.390(3) . ?
C35 C36 1.394(3) . ?
C36 C37 1.381(4) . ?
C37 C38 1.379(4) . ?
C38 C39 1.378(4) . ?
C39 C40 1.385(4) . ?
C1A_2 Cl1A_2 1.741(3) . ?
C1A_2 Cl2A_2 1.744(3) . ?
C1B_3 Cl2B_3 1.735(4) . ?
C1B_3 Cl1B_3 1.794(5) . ?
