#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179255 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317520.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_4317520
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            'C53 H64 Al N2 O3 P'
_chemical_formula_weight         835.01
_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                92.15(2)
_cell_angle_beta                 107.82(2)
_cell_angle_gamma                107.11(2)
_cell_formula_units_Z            2
_cell_length_a                   12.142(5)
_cell_length_b                   12.876(5)
_cell_length_c                   15.904(5)
_cell_measurement_reflns_used    88920
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     2240.0(15)
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11559
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .302
_refine_diff_density_min         -.273
_refine_diff_density_rms         .045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         5852
_refine_ls_number_restraints     918
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0888
_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)+(0.0056P)²+2.8525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                4184
_reflns_number_total             5852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110326_4.cif
_cod_data_source_block           k00087_[Salben(tBu)AlO2P(H)Ph]2_Compound8b
_cod_database_code               4317520
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
Al Al 0.44994(11) 1.18309(10) -0.02584(8) 0.0293(3) Uani 1 1 d U . .
P P 0.56986(10) 1.02314(9) -0.08377(7) 0.0322(3) Uani 1 1 d U . .
H1P H 0.4588 0.9681 -0.1280 0.039 Uiso 1 1 d R . .
N1 N 0.5711(3) 1.2533(2) 0.0999(2) 0.0291(8) Uani 1 1 d U . .
N2 N 0.5182(3) 1.3299(2) -0.0680(2) 0.0305(8) Uani 1 1 d U . .
O1 O 0.3363(2) 1.2343(2) 0.00107(17) 0.0297(7) Uani 1 1 d U . .
O2 O 0.3478(2) 1.1276(2) -0.14041(17) 0.0321(7) Uani 1 1 d U . .
O3 O 0.3919(2) 1.04817(19) 0.01549(16) 0.0295(7) Uani 1 1 d U . .
O4 O 0.5717(2) 1.13424(19) -0.04885(16) 0.0299(7) Uani 1 1 d U . .
C1 C 0.3296(4) 1.2867(3) 0.0702(3) 0.0282(10) Uani 1 1 d U . .
C2 C 0.2192(4) 1.3070(3) 0.0695(3) 0.0295(10) Uani 1 1 d U . .
C3 C 0.1017(4) 1.2590(3) -0.0101(3) 0.0331(10) Uani 1 1 d U . .
C4 C 0.1167(4) 1.3004(3) -0.0962(3) 0.0430(12) Uani 1 1 d U . .
H4A H 0.0398 1.2681 -0.1456 0.065 Uiso 1 1 calc R . .
H4B H 0.1816 1.2789 -0.1091 0.065 Uiso 1 1 calc R . .
H4C H 0.1384 1.3805 -0.0891 0.065 Uiso 1 1 calc R . .
C5 C 0.0668(4) 1.1329(3) -0.0205(3) 0.0467(12) Uani 1 1 d U . .
H5A H -0.0082 1.1007 -0.0715 0.070 Uiso 1 1 calc R . .
H5B H 0.0534 1.1070 0.0339 0.070 Uiso 1 1 calc R . .
H5C H 0.1331 1.1109 -0.0304 0.070 Uiso 1 1 calc R . .
C6 C -0.0060(4) 1.2877(4) 0.0040(3) 0.0531(13) Uani 1 1 d U . .
H6A H -0.0790 1.2560 -0.0486 0.080 Uiso 1 1 calc R . .
H6B H 0.0136 1.3677 0.0129 0.080 Uiso 1 1 calc R . .
H6C H -0.0214 1.2579 0.0566 0.080 Uiso 1 1 calc R . .
C7 C 0.2233(4) 1.3681(3) 0.1442(3) 0.0336(10) Uani 1 1 d U . .
H7 H 0.1506 1.3830 0.1426 0.040 Uiso 1 1 calc . . .
C8 C 0.3244(4) 1.4105(3) 0.2225(3) 0.0342(10) Uani 1 1 d U . .
C9 C 0.3161(4) 1.4818(4) 0.2981(3) 0.0473(12) Uani 1 1 d U . .
C10 C 0.2090(5) 1.4188(4) 0.3274(3) 0.0727(16) Uani 1 1 d U . .
H10A H 0.2040 1.4646 0.3759 0.109 Uiso 1 1 calc R . .
H10B H 0.2217 1.3513 0.3483 0.109 Uiso 1 1 calc R . .
H10C H 0.1328 1.4003 0.2768 0.109 Uiso 1 1 calc R . .
C11 C 0.4337(5) 1.5153(4) 0.3785(3) 0.0645(15) Uani 1 1 d U . .
H11A H 0.4251 1.5608 0.4254 0.097 Uiso 1 1 calc R . .
H11B H 0.5022 1.5572 0.3604 0.097 Uiso 1 1 calc R . .
H11C H 0.4491 1.4494 0.4013 0.097 Uiso 1 1 calc R . .
C12 C 0.2937(5) 1.5856(4) 0.2639(3) 0.0737(17) Uani 1 1 d U . .
H12A H 0.2886 1.6320 0.3119 0.111 Uiso 1 1 calc R . .
H12B H 0.2170 1.5654 0.2137 0.111 Uiso 1 1 calc R . .
H12C H 0.3613 1.6260 0.2442 0.111 Uiso 1 1 calc R . .
C13 C 0.4266(4) 1.3851(3) 0.2243(3) 0.0334(10) Uani 1 1 d U . .
H13 H 0.4962 1.4085 0.2768 0.040 Uiso 1 1 calc . . .
C14 C 0.4315(4) 1.3247(3) 0.1499(3) 0.0289(10) Uani 1 1 d U . .
C15 C 0.5437(4) 1.3034(3) 0.1584(3) 0.0306(10) Uani 1 1 d U . .
H15 H 0.6062 1.3297 0.2147 0.037 Uiso 1 1 calc . . .
C16 C 0.6998(3) 1.2547(3) 0.1297(3) 0.0377(11) Uani 1 1 d U . .
H16A H 0.7055 1.1893 0.0987 0.045 Uiso 1 1 calc R . .
H16B H 0.7273 1.2512 0.1946 0.045 Uiso 1 1 calc R . .
C17 C 0.7824(4) 1.3580(3) 0.1101(3) 0.0430(11) Uani 1 1 d U . .
H17A H 0.8660 1.3529 0.1269 0.052 Uiso 1 1 calc R . .
H17B H 0.7857 1.4215 0.1489 0.052 Uiso 1 1 calc R . .
C18 C 0.7460(4) 1.3812(3) 0.0138(3) 0.0401(11) Uani 1 1 d U . .
H18A H 0.7313 1.3140 -0.0260 0.048 Uiso 1 1 calc R . .
H18B H 0.8153 1.4392 0.0062 0.048 Uiso 1 1 calc R . .
C19 C 0.6325(4) 1.4175(3) -0.0159(3) 0.0396(11) Uani 1 1 d U . .
H19A H 0.6210 1.4478 0.0378 0.048 Uiso 1 1 calc R . .
H19B H 0.6472 1.4774 -0.0523 0.048 Uiso 1 1 calc R . .
C20 C 0.4517(4) 1.3571(3) -0.1379(3) 0.0338(10) Uani 1 1 d U . .
H20 H 0.4831 1.4298 -0.1494 0.041 Uiso 1 1 calc . . .
C21 C 0.3360(4) 1.2912(3) -0.2006(3) 0.0304(10) Uani 1 1 d U . .
C22 C 0.2882(4) 1.1766(3) -0.2011(3) 0.0290(10) Uani 1 1 d U . .
C23 C 0.1778(4) 1.1169(3) -0.2699(3) 0.0312(10) Uani 1 1 d U . .
C24 C 0.1297(4) 0.9908(3) -0.2819(3) 0.0368(11) Uani 1 1 d U . .
C25 C 0.1093(4) 0.9497(3) -0.1960(3) 0.0451(12) Uani 1 1 d U . .
H25A H 0.1855 0.9793 -0.1456 0.068 Uiso 1 1 calc R . .
H25B H 0.0836 0.8693 -0.2037 0.068 Uiso 1 1 calc R . .
H25C H 0.0457 0.9745 -0.1843 0.068 Uiso 1 1 calc R . .
C26 C 0.0091(4) 0.9427(3) -0.3582(3) 0.0494(12) Uani 1 1 d U . .
H26A H -0.0533 0.9687 -0.3458 0.074 Uiso 1 1 calc R . .
H26B H -0.0166 0.8624 -0.3638 0.074 Uiso 1 1 calc R . .
H26C H 0.0196 0.9661 -0.4139 0.074 Uiso 1 1 calc R . .
C27 C 0.2233(4) 0.9467(3) -0.3042(3) 0.0449(12) Uani 1 1 d U . .
H27A H 0.3025 0.9765 -0.2566 0.067 Uiso 1 1 calc R . .
H27B H 0.2316 0.9690 -0.3608 0.067 Uiso 1 1 calc R . .
H27C H 0.1956 0.8664 -0.3095 0.067 Uiso 1 1 calc R . .
C28 C 0.1168(4) 1.1759(4) -0.3271(3) 0.0373(11) Uani 1 1 d U A .
H28 H 0.0408 1.1362 -0.3710 0.045 Uiso 1 1 calc . . .
C29 C 0.1594(4) 1.2905(4) -0.3247(3) 0.0374(11) Uani 1 1 d U . .
C30 C 0.0826(4) 1.3501(4) -0.3879(3) 0.0433(11) Uani 0.777(7) 1 d PU A 1
C31 C -0.0251(7) 1.3478(8) -0.3617(5) 0.090(3) Uani 0.777(7) 1 d PU A 1
H31A H 0.0022 1.3799 -0.2990 0.134 Uiso 0.777(7) 1 calc PR A 1
H31B H -0.0781 1.2717 -0.3694 0.134 Uiso 0.777(7) 1 calc PR A 1
H31C H -0.0705 1.3903 -0.3992 0.134 Uiso 0.777(7) 1 calc PR A 1
C32 C 0.0467(8) 1.3009(6) -0.4833(4) 0.083(3) Uani 0.777(7) 1 d PU A 1
H32A H 0.1201 1.3012 -0.4972 0.124 Uiso 0.777(7) 1 calc PR A 1
H32B H 0.0047 1.3442 -0.5226 0.124 Uiso 0.777(7) 1 calc PR A 1
H32C H -0.0079 1.2253 -0.4924 0.124 Uiso 0.777(7) 1 calc PR A 1
C33 C 0.1573(7) 1.4730(5) -0.3826(5) 0.095(3) Uani 0.777(7) 1 d PU A 1
H33A H 0.2281 1.4776 -0.4013 0.142 Uiso 0.777(7) 1 calc PR A 1
H33B H 0.1851 1.5094 -0.3211 0.142 Uiso 0.777(7) 1 calc PR A 1
H33C H 0.1054 1.5092 -0.4220 0.142 Uiso 0.777(7) 1 calc PR A 1
C30' C 0.0826(4) 1.3501(4) -0.3879(3) 0.0433(11) Uani 0.223(7) 1 d PU A 2
C31' C 0.140(2) 1.386(2) -0.4552(15) 0.059(7) Uiso 0.223(7) 1 d PU A 2
H31D H 0.1505 1.3233 -0.4848 0.088 Uiso 0.223(7) 1 calc PR A 2
H31E H 0.2204 1.4417 -0.4262 0.088 Uiso 0.223(7) 1 calc PR A 2
H31F H 0.0885 1.4180 -0.4996 0.088 Uiso 0.223(7) 1 calc PR A 2
C32' C 0.059(2) 1.4317(19) -0.3376(15) 0.055(7) Uiso 0.223(7) 1 d PU A 2
H32D H 0.0202 1.3971 -0.2953 0.082 Uiso 0.223(7) 1 calc PR A 2
H32E H 0.0039 1.4642 -0.3785 0.082 Uiso 0.223(7) 1 calc PR A 2
H32F H 0.1358 1.4892 -0.3048 0.082 Uiso 0.223(7) 1 calc PR A 2
C33' C -0.0563(19) 1.2648(17) -0.4457(14) 0.052(7) Uiso 0.223(7) 1 d PU A 2
H33D H -0.0489 1.2055 -0.4819 0.078 Uiso 0.223(7) 1 calc PR A 2
H33E H -0.1030 1.3051 -0.4848 0.078 Uiso 0.223(7) 1 calc PR A 2
H33F H -0.0985 1.2337 -0.4044 0.078 Uiso 0.223(7) 1 calc PR A 2
C34 C 0.2709(4) 1.3452(3) -0.2623(3) 0.0378(11) Uani 1 1 d U A .
H34 H 0.3051 1.4221 -0.2606 0.045 Uiso 1 1 calc . . .
C35 C 0.6640(3) 1.0435(3) -0.1524(2) 0.0289(10) Uani 1 1 d U . .
C36 C 0.6857(4) 1.1361(3) -0.1931(3) 0.0422(12) Uani 1 1 d U . .
H36 H 0.6519 1.1914 -0.1832 0.051 Uiso 1 1 calc . . .
C37 C 0.7562(5) 1.1499(4) -0.2485(3) 0.0543(14) Uani 1 1 d U . .
H37 H 0.7718 1.2147 -0.2756 0.065 Uiso 1 1 calc . . .
C38 C 0.8033(5) 1.0692(4) -0.2636(3) 0.0566(14) Uani 1 1 d U . .
H38 H 0.8515 1.0781 -0.3016 0.068 Uiso 1 1 calc . . .
C39 C 0.7812(4) 0.9762(4) -0.2246(3) 0.0469(12) Uani 1 1 d U . .
H39 H 0.8129 0.9201 -0.2363 0.056 Uiso 1 1 calc . . .
C40 C 0.7131(4) 0.9634(3) -0.1683(3) 0.0366(11) Uani 1 1 d U . .
H40 H 0.6997 0.8992 -0.1402 0.044 Uiso 1 1 calc . . .
C1T_2 C 0.5050(6) 0.1753(5) 0.4536(4) 0.0735(16) Uani 1 1 d U . .
C2T_2 C 0.5314(6) 0.1418(5) 0.5365(4) 0.0900(19) Uani 1 1 d U . .
H2T_2 H 0.6012 0.1188 0.5585 0.108 Uiso 1 1 calc . . .
C3T_2 C 0.4590(6) 0.1409(5) 0.5884(4) 0.0895(19) Uani 1 1 d U . .
H3T_2 H 0.4787 0.1166 0.6451 0.107 Uiso 1 1 calc . . .
C4T_2 C 0.3592(6) 0.1745(5) 0.5588(4) 0.0760(16) Uani 1 1 d U . .
H4T_2 H 0.3090 0.1740 0.5945 0.091 Uiso 1 1 calc . . .
C5T_2 C 0.3327(5) 0.2085(5) 0.4784(4) 0.0782(17) Uani 1 1 d U . .
H5T_2 H 0.2637 0.2327 0.4572 0.094 Uiso 1 1 calc . . .
C6T_2 C 0.4057(6) 0.2085(4) 0.4261(4) 0.0718(15) Uani 1 1 d U . .
H6T_2 H 0.3851 0.2325 0.3694 0.086 Uiso 1 1 calc . . .
C7T_2 C 0.5846(6) 0.1765(6) 0.3973(4) 0.125(3) Uani 1 1 d U . .
H7T1_2 H 0.6516 0.1498 0.4287 0.188 Uiso 1 1 calc R . .
H7T2_2 H 0.6181 0.2516 0.3859 0.188 Uiso 1 1 calc R . .
H7T3_2 H 0.5359 0.1289 0.3404 0.188 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 .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'
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 92.36(13) . . ?
O2 Al O4 90.05(12) . . ?
O1 Al O4 177.53(14) . . ?
O2 Al O3 91.77(12) . . ?
O1 Al O3 91.27(12) . . ?
O4 Al O3 89.20(12) . . ?
O2 Al N2 89.62(13) . . ?
O1 Al N2 89.75(13) . . ?
O4 Al N2 89.72(12) . . ?
O3 Al N2 178.24(14) . . ?
O2 Al N1 176.45(14) . . ?
O1 Al N1 88.62(13) . . ?
O4 Al N1 88.94(13) . . ?
O3 Al N1 91.62(12) . . ?
N2 Al N1 86.97(13) . . ?
O3 P O4 116.66(15) 2_675 . ?
O3 P C35 109.53(17) 2_675 . ?
O4 P C35 107.83(16) . . ?
O3 P H1P 103.7 2_675 . ?
O4 P H1P 107.4 . . ?
C35 P H1P 111.8 . . ?
C15 N1 C16 113.8(3) . . ?
C15 N1 Al 123.5(3) . . ?
C16 N1 Al 122.7(3) . . ?
C20 N2 C19 115.1(3) . . ?
C20 N2 Al 119.6(3) . . ?
C19 N2 Al 124.5(3) . . ?
C1 O1 Al 136.8(3) . . ?
C22 O2 Al 129.2(2) . . ?
P O3 Al 142.60(17) 2_675 . ?
P O4 Al 131.97(16) . . ?
O1 C1 C14 121.0(4) . . ?
O1 C1 C2 121.7(4) . . ?
C14 C1 C2 117.3(4) . . ?
C7 C2 C1 117.3(4) . . ?
C7 C2 C3 122.0(4) . . ?
C1 C2 C3 120.7(3) . . ?
C2 C3 C4 111.7(3) . . ?
C2 C3 C6 112.2(3) . . ?
C4 C3 C6 107.6(3) . . ?
C2 C3 C5 108.3(3) . . ?
C4 C3 C5 110.1(3) . . ?
C6 C3 C5 106.8(3) . . ?
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 126.4(4) . . ?
C2 C7 H7 116.8 . . ?
C8 C7 H7 116.8 . . ?
C13 C8 C7 115.7(4) . . ?
C13 C8 C9 124.3(4) . . ?
C7 C8 C9 120.1(4) . . ?
C12 C9 C11 108.6(4) . . ?
C12 C9 C10 108.9(4) . . ?
C11 C9 C10 109.2(4) . . ?
C12 C9 C8 108.8(3) . . ?
C11 C9 C8 111.7(4) . . ?
C10 C9 C8 109.7(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 121.8(4) . . ?
C8 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C1 121.4(4) . . ?
C13 C14 C15 117.3(4) . . ?
C1 C14 C15 121.3(3) . . ?
N1 C15 C14 128.7(4) . . ?
N1 C15 H15 115.6 . . ?
C14 C15 H15 115.6 . . ?
N1 C16 C17 111.0(3) . . ?
N1 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 116.2(4) . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 114.8(3) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
N2 C19 C18 115.0(3) . . ?
N2 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
N2 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
N2 C20 C21 128.1(4) . . ?
N2 C20 H20 115.9 . . ?
C21 C20 H20 115.9 . . ?
C34 C21 C22 120.6(4) . . ?
C34 C21 C20 117.2(4) . . ?
C22 C21 C20 122.2(4) . . ?
O2 C22 C21 120.1(4) . . ?
O2 C22 C23 121.8(3) . . ?
C21 C22 C23 118.1(4) . . ?
C28 C23 C22 117.8(4) . . ?
C28 C23 C24 121.3(4) . . ?
C22 C23 C24 120.8(3) . . ?
C26 C24 C27 107.2(3) . . ?
C26 C24 C23 112.7(3) . . ?
C27 C24 C23 108.5(3) . . ?
C26 C24 C25 107.5(3) . . ?
C27 C24 C25 110.0(3) . . ?
C23 C24 C25 110.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 C29 124.8(4) . . ?
C23 C28 H28 117.6 . . ?
C29 C28 H28 117.6 . . ?
C34 C29 C28 116.2(4) . . ?
C34 C29 C30 122.5(4) . . ?
C28 C29 C30 121.2(4) . . ?
C31 C30 C32 112.1(6) . . ?
C31 C30 C29 109.6(4) . . ?
C32 C30 C29 110.9(4) . . ?
C31 C30 C33 107.3(5) . . ?
C32 C30 C33 105.6(5) . . ?
C29 C30 C33 111.3(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
H33D C33' H33E 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C29 C34 C21 122.1(4) . . ?
C29 C34 H34 119.0 . . ?
C21 C34 H34 119.0 . . ?
C36 C35 C40 118.7(4) . . ?
C36 C35 P 121.2(3) . . ?
C40 C35 P 120.0(3) . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C6T_2 C1T_2 C2T_2 116.8(5) . . ?
C6T_2 C1T_2 C7T_2 121.9(6) . . ?
C2T_2 C1T_2 C7T_2 121.4(6) . . ?
C3T_2 C2T_2 C1T_2 121.5(6) . . ?
C3T_2 C2T_2 H2T_2 119.3 . . ?
C1T_2 C2T_2 H2T_2 119.3 . . ?
C4T_2 C3T_2 C2T_2 120.4(6) . . ?
C4T_2 C3T_2 H3T_2 119.8 . . ?
C2T_2 C3T_2 H3T_2 119.8 . . ?
C5T_2 C4T_2 C3T_2 119.0(6) . . ?
C5T_2 C4T_2 H4T_2 120.5 . . ?
C3T_2 C4T_2 H4T_2 120.5 . . ?
C4T_2 C5T_2 C6T_2 120.4(5) . . ?
C4T_2 C5T_2 H5T_2 119.8 . . ?
C6T_2 C5T_2 H5T_2 119.8 . . ?
C1T_2 C6T_2 C5T_2 122.0(5) . . ?
C1T_2 C6T_2 H6T_2 119.0 . . ?
C5T_2 C6T_2 H6T_2 119.0 . . ?
C1T_2 C7T_2 H7T1_2 109.5 . . ?
C1T_2 C7T_2 H7T2_2 109.5 . . ?
H7T1_2 C7T_2 H7T2_2 109.5 . . ?
C1T_2 C7T_2 H7T3_2 109.5 . . ?
H7T1_2 C7T_2 H7T3_2 109.5 . . ?
H7T2_2 C7T_2 H7T3_2 109.5 . . ?
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
Al O2 1.835(3) . ?
Al O1 1.844(3) . ?
Al O4 1.891(3) . ?
Al O3 1.896(3) . ?
Al N2 2.054(3) . ?
Al N1 2.065(3) . ?
P O3 1.502(3) 2_675 ?
P O4 1.507(3) . ?
P C35 1.782(4) . ?
P H1P 1.2791 . ?
N1 C15 1.289(5) . ?
N1 C16 1.481(5) . ?
N2 C20 1.287(5) . ?
N2 C19 1.480(5) . ?
O1 C1 1.305(4) . ?
O2 C22 1.319(4) . ?
O3 P 1.502(3) 2_675 ?
C1 C14 1.419(5) . ?
C1 C2 1.436(5) . ?
C2 C7 1.380(5) . ?
C2 C3 1.528(5) . ?
C3 C4 1.531(5) . ?
C3 C6 1.534(5) . ?
C3 C5 1.541(5) . ?
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 1.404(5) . ?
C7 H7 0.9500 . ?
C8 C13 1.365(5) . ?
C8 C9 1.532(5) . ?
C9 C12 1.528(6) . ?
C9 C11 1.529(6) . ?
C9 C10 1.531(6) . ?
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 1.418(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.435(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.520(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.529(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.437(5) . ?
C20 H20 0.9500 . ?
C21 C34 1.404(5) . ?
C21 C22 1.417(5) . ?
C22 C23 1.421(5) . ?
C23 C28 1.387(5) . ?
C23 C24 1.538(5) . ?
C24 C26 1.524(5) . ?
C24 C27 1.533(5) . ?
C24 C25 1.546(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.407(6) . ?
C28 H28 0.9500 . ?
C29 C34 1.371(6) . ?
C29 C30 1.541(6) . ?
C30 C31 1.483(8) . ?
C30 C32 1.501(7) . ?
C30 C33 1.560(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34 H34 0.9500 . ?
C35 C36 1.374(5) . ?
C35 C40 1.385(5) . ?
C36 C37 1.388(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.363(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C1T_2 C6T_2 1.350(7) . ?
C1T_2 C2T_2 1.377(7) . ?
C1T_2 C7T_2 1.502(7) . ?
C2T_2 C3T_2 1.375(8) . ?
C2T_2 H2T_2 0.9500 . ?
C3T_2 C4T_2 1.361(8) . ?
C3T_2 H3T_2 0.9500 . ?
C4T_2 C5T_2 1.342(7) . ?
C4T_2 H4T_2 0.9500 . ?
C5T_2 C6T_2 1.389(7) . ?
C5T_2 H5T_2 0.9500 . ?
C6T_2 H6T_2 0.9500 . ?
C7T_2 H7T1_2 0.9800 . ?
C7T_2 H7T2_2 0.9800 . ?
C7T_2 H7T3_2 0.9800 . ?
