#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317522.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_4317522
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            'C57 H67.5 Al N2 O5 P'
_chemical_formula_weight         918.58
_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                109.56(3)
_cell_angle_beta                 96.48(3)
_cell_angle_gamma                93.56(3)
_cell_formula_units_Z            2
_cell_length_a                   13.214(5)
_cell_length_b                   13.480(5)
_cell_length_c                   15.347(5)
_cell_measurement_reflns_used    56148
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.0
_cell_volume                     2544.9(17)
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1122
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10708
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             983
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         .790
_refine_diff_density_min         -.515
_refine_diff_density_rms         .097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5473
_refine_ls_number_restraints     1025
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.1112
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1665P)²+7.0385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3087
_refine_ls_wR_factor_ref         0.3314
_reflns_number_gt                3895
_reflns_number_total             5473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110326_6.cif
_cod_data_source_block
k00150_[Salomphen(thf)(tBu)AlO2P(H)Ph]2_Compound14
_cod_original_cell_volume        2544.8(16)
_cod_original_formula_sum        'C57 H67.50 Al N2 O5 P'
_cod_database_code               4317522
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 0.34305(16) 0.58799(17) 0.54237(16) 0.0342(7) Uani 1 1 d U . .
P P 0.58772(15) 0.62520(15) 0.59823(15) 0.0356(7) Uani 1 1 d U . .
H1P H 0.6286 0.6025 0.6664 0.053 Uiso 1 1 d R . .
O1 O 0.3056(4) 0.7192(4) 0.6043(3) 0.0365(13) Uani 1 1 d U . .
O2 O 0.3665(3) 0.6201(3) 0.4404(3) 0.0335(12) Uani 1 1 d U . .
O3 O 0.4761(3) 0.6218(4) 0.6056(3) 0.0362(13) Uani 1 1 d U . .
O4 O 0.6225(3) 0.5560(4) 0.5109(4) 0.0372(13) Uani 1 1 d U . .
N1 N 0.2940(4) 0.5310(5) 0.6440(4) 0.0392(15) Uani 1 1 d U . .
H1 H 0.3461 0.4949 0.6611 0.047 Uiso 1 1 calc R . .
N2 N 0.1992(4) 0.5253(4) 0.4801(4) 0.0350(15) Uani 1 1 d U . .
C1 C 0.2309(6) 0.7488(6) 0.6565(5) 0.0352(18) Uani 1 1 d U . .
C2 C 0.1805(6) 0.8397(6) 0.6603(5) 0.0389(18) Uani 1 1 d U . .
C3 C 0.2181(6) 0.9175(6) 0.6132(6) 0.045(2) Uani 1 1 d U . .
C4 C 0.2117(7) 0.8633(6) 0.5076(6) 0.048(2) Uani 1 1 d U . .
H4A H 0.2358 0.9147 0.4800 0.072 Uiso 1 1 calc R . .
H4B H 0.1405 0.8357 0.4806 0.072 Uiso 1 1 calc R . .
H4C H 0.2547 0.8048 0.4946 0.072 Uiso 1 1 calc R . .
C5 C 0.3291(7) 0.9591(7) 0.6540(7) 0.067(3) Uani 1 1 d U . .
H5A H 0.3344 0.9929 0.7219 0.100 Uiso 1 1 calc R . .
H5B H 0.3530 1.0110 0.6269 0.100 Uiso 1 1 calc R . .
H5C H 0.3716 0.9001 0.6396 0.100 Uiso 1 1 calc R . .
C6 C 0.1556(8) 1.0124(7) 0.6293(7) 0.075(3) Uani 1 1 d U . .
H6A H 0.1579 1.0492 0.6965 0.112 Uiso 1 1 calc R . .
H6B H 0.0843 0.9875 0.6006 0.112 Uiso 1 1 calc R . .
H6C H 0.1844 1.0610 0.6010 0.112 Uiso 1 1 calc R . .
C7 C 0.1007(6) 0.8593(6) 0.7119(6) 0.046(2) Uani 1 1 d U . .
H7 H 0.0657 0.9188 0.7120 0.055 Uiso 1 1 calc . . .
C8 C 0.0666(7) 0.8009(7) 0.7636(5) 0.049(2) Uani 1 1 d U . .
C9 C -0.0237(8) 0.8253(8) 0.8190(6) 0.065(2) Uani 1 1 d U . .
C10 C -0.0666(9) 0.9280(10) 0.8180(8) 0.097(4) Uani 1 1 d U . .
H10A H -0.0901 0.9221 0.7534 0.145 Uiso 1 1 calc R . .
H10B H -0.0128 0.9874 0.8461 0.145 Uiso 1 1 calc R . .
H10C H -0.1242 0.9401 0.8539 0.145 Uiso 1 1 calc R . .
C11 C 0.0112(10) 0.8396(11) 0.9199(7) 0.109(4) Uani 1 1 d U . .
H11A H -0.0468 0.8543 0.9552 0.164 Uiso 1 1 calc R . .
H11B H 0.0652 0.8990 0.9464 0.164 Uiso 1 1 calc R . .
H11C H 0.0380 0.7748 0.9239 0.164 Uiso 1 1 calc R . .
C12 C -0.1135(9) 0.7358(10) 0.7732(9) 0.111(4) Uani 1 1 d U . .
H12A H -0.1336 0.7301 0.7081 0.167 Uiso 1 1 calc R . .
H12B H -0.1720 0.7526 0.8075 0.167 Uiso 1 1 calc R . .
H12C H -0.0914 0.6684 0.7751 0.167 Uiso 1 1 calc R . .
C13 C 0.1213(7) 0.7161(6) 0.7625(6) 0.047(2) Uani 1 1 d U . .
H13 H 0.1021 0.6733 0.7974 0.056 Uiso 1 1 calc . . .
C14 C 0.2019(6) 0.6915(6) 0.7133(5) 0.0392(19) Uani 1 1 d U . .
C15 C 0.2729(7) 0.6137(6) 0.7321(6) 0.051(2) Uani 1 1 d U . .
H15 H 0.2366 0.5755 0.7672 0.061 Uiso 1 1 calc R . .
C16 C 0.2046(5) 0.4543(6) 0.6029(6) 0.0360(18) Uani 1 1 d U . .
C17 C 0.1726(6) 0.3824(6) 0.6427(6) 0.047(2) Uani 1 1 d U . .
H17 H 0.2081 0.3835 0.7005 0.056 Uiso 1 1 calc . . .
C18 C 0.0889(7) 0.3088(7) 0.5989(7) 0.054(2) Uani 1 1 d U . .
H18 H 0.0685 0.2574 0.6252 0.065 Uiso 1 1 calc . . .
C19 C 0.0349(6) 0.3099(7) 0.5171(7) 0.052(2) Uani 1 1 d U . .
H19 H -0.0241 0.2610 0.4884 0.063 Uiso 1 1 calc . . .
C20 C 0.0663(6) 0.3820(6) 0.4766(6) 0.044(2) Uani 1 1 d U . .
H20 H 0.0290 0.3818 0.4198 0.053 Uiso 1 1 calc . . .
C21 C 0.1522(5) 0.4548(6) 0.5186(6) 0.0357(18) Uani 1 1 d U . .
C22 C 0.1540(6) 0.5393(6) 0.4070(6) 0.0375(19) Uani 1 1 d U . .
H22 H 0.0847 0.5100 0.3863 0.045 Uiso 1 1 calc . . .
C23 C 0.1994(6) 0.5954(6) 0.3540(5) 0.0353(18) Uani 1 1 d U A .
C24 C 0.3049(6) 0.6340(5) 0.3732(5) 0.0323(17) Uani 1 1 d U . .
C25 C 0.3429(6) 0.6876(6) 0.3139(5) 0.0360(18) Uani 1 1 d U . .
C26 C 0.4567(6) 0.7320(6) 0.3314(6) 0.0433(19) Uani 1 1 d U . .
C27 C 0.4797(6) 0.8208(6) 0.4261(6) 0.052(2) Uani 1 1 d U . .
H27A H 0.5518 0.8495 0.4369 0.078 Uiso 1 1 calc R . .
H27B H 0.4661 0.7928 0.4754 0.078 Uiso 1 1 calc R . .
H27C H 0.4360 0.8771 0.4269 0.078 Uiso 1 1 calc R . .
C28 C 0.5266(6) 0.6432(7) 0.3272(7) 0.055(2) Uani 1 1 d U . .
H28A H 0.5985 0.6726 0.3377 0.083 Uiso 1 1 calc R . .
H28B H 0.5115 0.5875 0.2656 0.083 Uiso 1 1 calc R . .
H28C H 0.5143 0.6133 0.3756 0.083 Uiso 1 1 calc R . .
C29 C 0.4820(7) 0.7754(7) 0.2548(6) 0.059(2) Uani 1 1 d U . .
H29A H 0.5545 0.8031 0.2673 0.089 Uiso 1 1 calc R . .
H29B H 0.4395 0.8323 0.2543 0.089 Uiso 1 1 calc R . .
H29C H 0.4682 0.7183 0.1939 0.089 Uiso 1 1 calc R . .
C30 C 0.2742(6) 0.7029(6) 0.2469(6) 0.045(2) Uani 1 1 d U . .
H30 H 0.2992 0.7416 0.2108 0.054 Uiso 1 1 calc . . .
C31 C 0.1689(7) 0.6652(7) 0.2277(6) 0.052(2) Uani 1 1 d U A .
C32 C 0.0992(7) 0.6877(8) 0.1516(7) 0.072(3) Uani 1 1 d DU . .
C33 C 0.0919(15) 0.7978(10) 0.1734(12) 0.116(7) Uani 0.817(15) 1 d PDU A 1
H33A H 0.1608 0.8357 0.1871 0.174 Uiso 0.817(15) 1 calc PR A 1
H33B H 0.0563 0.8240 0.2280 0.174 Uiso 0.817(15) 1 calc PR A 1
H33C H 0.0534 0.8099 0.1200 0.174 Uiso 0.817(15) 1 calc PR A 1
C34 C 0.1421(11) 0.6380(12) 0.0553(9) 0.097(5) Uani 0.817(15) 1 d PDU A 1
H34A H 0.1471 0.5624 0.0428 0.146 Uiso 0.817(15) 1 calc PR A 1
H34B H 0.2100 0.6739 0.0590 0.146 Uiso 0.817(15) 1 calc PR A 1
H34C H 0.0955 0.6470 0.0048 0.146 Uiso 0.817(15) 1 calc PR A 1
C35 C -0.0053(10) 0.6226(10) 0.1298(10) 0.079(4) Uani 0.817(15) 1 d PDU A 1
H35A H 0.0041 0.5472 0.1120 0.118 Uiso 0.817(15) 1 calc PR A 1
H35B H -0.0468 0.6352 0.0781 0.118 Uiso 0.817(15) 1 calc PR A 1
H35C H -0.0403 0.6436 0.1852 0.118 Uiso 0.817(15) 1 calc PR A 1
C33' C 0.033(4) 0.607(4) 0.082(4) 0.104(19) Uiso 0.183(15) 1 d PDU A 2
H33D H -0.0033 0.6377 0.0387 0.157 Uiso 0.183(15) 1 calc PR A 2
H33E H -0.0169 0.5763 0.1103 0.157 Uiso 0.183(15) 1 calc PR A 2
H33F H 0.0729 0.5525 0.0467 0.157 Uiso 0.183(15) 1 calc PR A 2
C34' C 0.032(4) 0.776(4) 0.212(4) 0.081(18) Uiso 0.183(15) 1 d PDU A 2
H34D H 0.0786 0.8345 0.2582 0.122 Uiso 0.183(15) 1 calc PR A 2
H34E H -0.0125 0.7442 0.2442 0.122 Uiso 0.183(15) 1 calc PR A 2
H34F H -0.0093 0.8040 0.1701 0.122 Uiso 0.183(15) 1 calc PR A 2
C35' C 0.158(4) 0.764(4) 0.113(4) 0.094(17) Uiso 0.183(15) 1 d PDU A 2
H35D H 0.2070 0.8139 0.1642 0.141 Uiso 0.183(15) 1 calc PR A 2
H35E H 0.1096 0.8023 0.0880 0.141 Uiso 0.183(15) 1 calc PR A 2
H35F H 0.1954 0.7224 0.0640 0.141 Uiso 0.183(15) 1 calc PR A 2
C36 C 0.1345(6) 0.6126(6) 0.2821(6) 0.046(2) Uani 1 1 d U . .
H36 H 0.0641 0.5865 0.2714 0.056 Uiso 1 1 calc . . .
C37 C 0.6345(6) 0.7602(6) 0.6181(6) 0.0389(19) Uani 1 1 d U . .
C38 C 0.5905(7) 0.8405(7) 0.6769(7) 0.062(3) Uani 1 1 d U . .
H38 H 0.5357 0.8250 0.7069 0.075 Uiso 1 1 calc . . .
C39 C 0.6262(8) 0.9450(7) 0.6926(8) 0.074(3) Uani 1 1 d U . .
H39 H 0.5954 1.0006 0.7337 0.089 Uiso 1 1 calc . . .
C40 C 0.7033(7) 0.9689(7) 0.6509(7) 0.056(2) Uani 1 1 d U . .
H40 H 0.7262 1.0409 0.6625 0.068 Uiso 1 1 calc . . .
C41 C 0.7494(6) 0.8904(7) 0.5916(6) 0.052(2) Uani 1 1 d U . .
H41 H 0.8047 0.9077 0.5629 0.063 Uiso 1 1 calc . . .
C42 C 0.7142(6) 0.7844(6) 0.5740(6) 0.045(2) Uani 1 1 d U . .
H42 H 0.7445 0.7293 0.5320 0.053 Uiso 1 1 calc . . .
O5 O 0.4247(7) 0.5956(7) 0.8165(7) 0.126(3) Uani 1 1 d DU . .
C43 C 0.3665(8) 0.6720(8) 0.7939(8) 0.080(3) Uani 1 1 d DU C .
H43 H 0.4069 0.7115 0.7622 0.096 Uiso 1 1 calc R . .
C44 C 0.3477(10) 0.7480(12) 0.8925(8) 0.121(4) Uani 1 1 d DU . .
H44A H 0.3574 0.8229 0.8966 0.145 Uiso 1 1 calc R C .
H44B H 0.2774 0.7322 0.9043 0.145 Uiso 1 1 calc R . .
C45 C 0.4264(14) 0.7266(17) 0.9621(12) 0.182(7) Uani 1 1 d DU C .
H45A H 0.4060 0.7482 1.0254 0.219 Uiso 1 1 calc R B 1
H45B H 0.4951 0.7623 0.9651 0.219 Uiso 1 1 calc R B 1
C46 C 0.422(2) 0.602(2) 0.9164(16) 0.174(8) Uani 0.61(2) 1 d PDU C 1
H46A H 0.4822 0.5743 0.9412 0.209 Uiso 0.61(2) 1 calc PR C 1
H46B H 0.3583 0.5653 0.9240 0.209 Uiso 0.61(2) 1 calc PR C 1
C46' C 0.503(2) 0.657(3) 0.899(2) 0.155(11) Uiso 0.39(2) 1 d PDU C 2
H46C H 0.5552 0.7016 0.8833 0.186 Uiso 0.39(2) 1 calc PR C 2
H46D H 0.5369 0.6110 0.9293 0.186 Uiso 0.39(2) 1 calc PR C 2
C1T C 0.2888(17) 0.3716(17) 1.0342(14) 0.213(11) Uani 0.60 1 d PDU . .
C2T C 0.2529(15) 0.2687(17) 0.9950(15) 0.202(10) Uani 0.60 1 d PDU . .
H2T H 0.2324 0.2310 1.0335 0.242 Uiso 0.60 1 calc P . .
C3T C 0.2452(16) 0.2179(18) 0.9022(15) 0.181(9) Uani 0.60 1 d PDU . .
H3T H 0.2202 0.1450 0.8746 0.217 Uiso 0.60 1 calc P . .
C4T C 0.275(2) 0.275(2) 0.8496(14) 0.190(10) Uani 0.60 1 d PDU . .
H4T H 0.2642 0.2434 0.7835 0.228 Uiso 0.60 1 calc P . .
C5T C 0.3187(17) 0.376(2) 0.8896(16) 0.174(9) Uani 0.60 1 d PDU . .
H5T H 0.3510 0.4096 0.8532 0.209 Uiso 0.60 1 calc P . .
C6T C 0.317(2) 0.4289(19) 0.9815(16) 0.199(10) Uani 0.60 1 d PDU . .
H6T H 0.3343 0.5033 1.0079 0.239 Uiso 0.60 1 calc P . .
C7T C 0.313(2) 0.420(2) 1.1400(15) 0.202(12) Uani 0.60 1 d PDU . .
H7T1 H 0.3229 0.4975 1.1585 0.303 Uiso 0.60 1 calc PR . .
H7T2 H 0.3751 0.3945 1.1616 0.303 Uiso 0.60 1 calc PR . .
H7T3 H 0.2555 0.3999 1.1682 0.303 Uiso 0.60 1 calc PR . .
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 93.9(2) . . ?
O2 Al O3 97.8(2) . . ?
O1 Al O3 93.0(2) . . ?
O2 Al O4 93.0(2) . 2_666 ?
O1 Al O4 173.0(2) . 2_666 ?
O3 Al O4 87.0(2) . 2_666 ?
O2 Al N2 90.0(2) . . ?
O1 Al N2 94.5(2) . . ?
O3 Al N2 168.8(2) . . ?
O4 Al N2 84.6(2) 2_666 . ?
O2 Al N1 169.5(3) . . ?
O1 Al N1 90.5(2) . . ?
O3 Al N1 91.5(2) . . ?
O4 Al N1 82.6(2) 2_666 . ?
N2 Al N1 80.2(3) . . ?
O3 P O4 119.1(3) . . ?
O3 P C37 107.6(3) . . ?
O4 P C37 108.5(3) . . ?
O3 P H1P 105.3 . . ?
O4 P H1P 108.9 . . ?
C37 P H1P 106.7 . . ?
C1 O1 Al 131.5(4) . . ?
C24 O2 Al 132.3(5) . . ?
P O3 Al 146.8(3) . . ?
P O4 Al 138.8(3) . 2_666 ?
C16 N1 C15 110.0(6) . . ?
C16 N1 Al 109.5(5) . . ?
C15 N1 Al 115.8(4) . . ?
C16 N1 H1 107.0 . . ?
C15 N1 H1 107.0 . . ?
Al N1 H1 107.0 . . ?
C22 N2 C21 120.7(6) . . ?
C22 N2 Al 124.6(5) . . ?
C21 N2 Al 114.5(5) . . ?
O1 C1 C14 120.4(6) . . ?
O1 C1 C2 122.3(7) . . ?
C14 C1 C2 117.3(7) . . ?
C7 C2 C1 117.5(7) . . ?
C7 C2 C3 121.2(7) . . ?
C1 C2 C3 121.2(7) . . ?
C5 C3 C4 108.7(7) . . ?
C5 C3 C6 108.2(7) . . ?
C4 C3 C6 107.1(7) . . ?
C5 C3 C2 108.6(7) . . ?
C4 C3 C2 111.5(6) . . ?
C6 C3 C2 112.5(7) . . ?
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 126.3(7) . . ?
C2 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C7 C8 C13 114.6(8) . . ?
C7 C8 C9 124.3(7) . . ?
C13 C8 C9 121.1(8) . . ?
C11 C9 C8 109.5(8) . . ?
C11 C9 C10 106.8(9) . . ?
C8 C9 C10 112.4(8) . . ?
C11 C9 C12 112.6(10) . . ?
C8 C9 C12 109.5(8) . . ?
C10 C9 C12 105.9(9) . . ?
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 . . ?
C14 C13 C8 122.6(7) . . ?
C14 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
C13 C14 C1 121.4(7) . . ?
C13 C14 C15 119.5(7) . . ?
C1 C14 C15 118.3(7) . . ?
C43 C15 N1 113.2(8) . . ?
C43 C15 C14 109.9(7) . . ?
N1 C15 C14 112.9(6) . . ?
C43 C15 H15 106.8 . . ?
N1 C15 H15 106.8 . . ?
C14 C15 H15 106.8 . . ?
C17 C16 C21 120.6(7) . . ?
C17 C16 N1 122.6(7) . . ?
C21 C16 N1 116.8(6) . . ?
C16 C17 C18 120.1(8) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.9(8) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 120.3(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 118.6(7) . . ?
C20 C21 N2 126.2(7) . . ?
C16 C21 N2 114.9(6) . . ?
N2 C22 C23 125.6(7) . . ?
N2 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C36 C23 C24 120.7(7) . . ?
C36 C23 C22 117.3(7) . . ?
C24 C23 C22 122.1(7) . . ?
O2 C24 C23 121.8(7) . . ?
O2 C24 C25 120.9(6) . . ?
C23 C24 C25 117.3(7) . . ?
C30 C25 C24 118.2(7) . . ?
C30 C25 C26 121.8(7) . . ?
C24 C25 C26 119.8(6) . . ?
C27 C26 C29 109.2(7) . . ?
C27 C26 C25 109.5(6) . . ?
C29 C26 C25 110.8(6) . . ?
C27 C26 C28 110.6(7) . . ?
C29 C26 C28 106.0(7) . . ?
C25 C26 C28 110.6(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C31 124.8(7) . . ?
C25 C30 H30 117.6 . . ?
C31 C30 H30 117.6 . . ?
C36 C31 C30 116.5(7) . . ?
C36 C31 C32 123.2(8) . . ?
C30 C31 C32 120.2(8) . . ?
C33' C32 C33 124(3) . . ?
C33' C32 C31 122(3) . . ?
C33 C32 C31 111.8(9) . . ?
C33' C32 C35 36(2) . . ?
C33 C32 C35 112.9(11) . . ?
C31 C32 C35 111.3(8) . . ?
C33' C32 C35' 113(3) . . ?
C33 C32 C35' 53.1(19) . . ?
C31 C32 C35' 110(2) . . ?
C35 C32 C35' 138(2) . . ?
C33' C32 C34 64(3) . . ?
C33 C32 C34 111.5(11) . . ?
C31 C32 C34 108.2(8) . . ?
C35 C32 C34 100.5(9) . . ?
C35' C32 C34 62(2) . . ?
C33' C32 C34' 109(2) . . ?
C33 C32 C34' 42.3(18) . . ?
C31 C32 C34' 102(2) . . ?
C35 C32 C34' 80(2) . . ?
C35' C32 C34' 95(2) . . ?
C34 C32 C34' 147(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C33' H33D 109.5 . . ?
C32 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32 C33' H33F 109.4 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C32 C34' H34D 109.5 . . ?
C32 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C32 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C32 C35' H35D 109.5 . . ?
C32 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C32 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C31 C36 C23 122.5(7) . . ?
C31 C36 H36 118.8 . . ?
C23 C36 H36 118.8 . . ?
C38 C37 C42 119.4(7) . . ?
C38 C37 P 119.5(6) . . ?
C42 C37 P 121.2(6) . . ?
C37 C38 C39 119.8(8) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 121.1(9) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.7(8) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 119.2(8) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C37 C42 C41 119.7(8) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C43 O5 C46' 106.1(16) . . ?
C43 O5 C46 111.6(13) . . ?
C46' O5 C46 53.7(18) . . ?
O5 C43 C15 107.1(8) . . ?
O5 C43 C44 102.9(9) . . ?
C15 C43 C44 114.4(9) . . ?
O5 C43 H43 110.7 . . ?
C15 C43 H43 110.7 . . ?
C44 C43 H43 110.7 . . ?
C45 C44 C43 105.2(11) . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C44 C45 C46 99.7(14) . . ?
C44 C45 C46' 104.4(16) . . ?
C46 C45 C46' 50.7(18) . . ?
C44 C45 H45A 111.8 . . ?
C46 C45 H45A 111.8 . . ?
C46' C45 H45A 142.4 . . ?
C44 C45 H45B 111.8 . . ?
C46 C45 H45B 111.8 . . ?
C46' C45 H45B 63.3 . . ?
H45A C45 H45B 109.6 . . ?
O5 C46 C45 98.0(16) . . ?
O5 C46 H46A 112.2 . . ?
C45 C46 H46A 112.1 . . ?
O5 C46 H46B 112.2 . . ?
C45 C46 H46B 112.2 . . ?
H46A C46 H46B 109.8 . . ?
O5 C46' C45 97.5(16) . . ?
O5 C46' H46C 112.3 . . ?
C45 C46' H46C 112.3 . . ?
O5 C46' H46D 112.3 . . ?
C45 C46' H46D 112.3 . . ?
H46C C46' H46D 109.9 . . ?
C2T C1T C6T 121.1(12) . . ?
C2T C1T C7T 119.2(11) . . ?
C6T C1T C7T 119.1(11) . . ?
C1T C2T C3T 121.5(12) . . ?
C1T C2T H2T 119.3 . . ?
C3T C2T H2T 119.3 . . ?
C2T C3T C4T 117.3(12) . . ?
C2T C3T H3T 121.3 . . ?
C4T C3T H3T 121.4 . . ?
C5T C4T C3T 121.3(12) . . ?
C5T C4T H4T 119.4 . . ?
C3T C4T H4T 119.4 . . ?
C4T C5T C6T 120.2(12) . . ?
C4T C5T H5T 119.9 . . ?
C6T C5T H5T 119.9 . . ?
C5T C6T C1T 117.4(12) . . ?
C5T C6T H6T 121.3 . . ?
C1T C6T H6T 121.3 . . ?
C1T C7T H7T1 109.5 . . ?
C1T C7T H7T2 109.5 . . ?
H7T1 C7T H7T2 109.5 . . ?
C1T C7T H7T3 109.5 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 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 1.812(5) . ?
Al O1 1.835(5) . ?
Al O3 1.860(5) . ?
Al O4 1.942(5) 2_666 ?
Al N2 2.023(6) . ?
Al N1 2.100(6) . ?
P O3 1.491(5) . ?
P O4 1.494(5) . ?
P C37 1.798(8) . ?
P H1P 1.2602 . ?
O1 C1 1.337(9) . ?
O2 C24 1.312(8) . ?
O4 Al 1.942(5) 2_666 ?
N1 C16 1.451(9) . ?
N1 C15 1.505(10) . ?
N1 H1 0.9300 . ?
N2 C22 1.286(9) . ?
N2 C21 1.423(9) . ?
C1 C14 1.410(10) . ?
C1 C2 1.418(10) . ?
C2 C7 1.376(11) . ?
C2 C3 1.547(11) . ?
C3 C5 1.521(12) . ?
C3 C4 1.528(11) . ?
C3 C6 1.532(11) . ?
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 1.381(11) . ?
C7 H7 0.9500 . ?
C8 C13 1.387(11) . ?
C8 C9 1.531(12) . ?
C9 C11 1.510(13) . ?
C9 C10 1.531(13) . ?
C9 C12 1.556(15) . ?
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 1.368(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.526(11) . ?
C15 C43 1.470(13) . ?
C15 H15 1.0000 . ?
C16 C17 1.377(10) . ?
C16 C21 1.399(11) . ?
C17 C18 1.382(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(10) . ?
C20 H20 0.9500 . ?
C22 C23 1.434(11) . ?
C22 H22 0.9500 . ?
C23 C36 1.411(10) . ?
C23 C24 1.418(10) . ?
C24 C25 1.450(10) . ?
C25 C30 1.369(10) . ?
C25 C26 1.543(11) . ?
C26 C27 1.526(11) . ?
C26 C29 1.536(11) . ?
C26 C28 1.546(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.415(11) . ?
C30 H30 0.9500 . ?
C31 C36 1.361(11) . ?
C31 C32 1.526(12) . ?
C32 C33' 1.41(2) . ?
C32 C33 1.421(15) . ?
C32 C35 1.529(15) . ?
C32 C35' 1.55(2) . ?
C32 C34 1.590(16) . ?
C32 C34' 1.63(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36 H36 0.9501 . ?
C37 C38 1.365(11) . ?
C37 C42 1.394(11) . ?
C38 C39 1.389(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.339(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O5 C43 1.431(12) . ?
O5 C46' 1.51(2) . ?
O5 C46 1.51(2) . ?
C43 C44 1.575(15) . ?
C43 H43 1.0000 . ?
C44 C45 1.516(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.58(3) . ?
C45 C46' 1.60(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C1T C2T 1.344(9) . ?
C1T C6T 1.356(9) . ?
C1T C7T 1.520(10) . ?
C2T C3T 1.346(9) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.358(9) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.350(9) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.354(9) . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 0.9800 . ?
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 O1 C1 139.1(6) . . . . ?
O3 Al O1 C1 -122.8(6) . . . . ?
O4 Al O1 C1 -33(2) 2_666 . . . ?
N2 Al O1 C1 48.9(6) . . . . ?
N1 Al O1 C1 -31.3(6) . . . . ?
O1 Al O2 C24 -72.2(6) . . . . ?
O3 Al O2 C24 -165.8(6) . . . . ?
O4 Al O2 C24 106.9(6) 2_666 . . . ?
N2 Al O2 C24 22.3(6) . . . . ?
N1 Al O2 C24 42.3(16) . . . . ?
O4 P O3 Al -21.3(7) . . . . ?
C37 P O3 Al 102.6(6) . . . . ?
O2 Al O3 P -33.2(6) . . . . ?
O1 Al O3 P -127.6(6) . . . . ?
O4 Al O3 P 59.4(6) 2_666 . . . ?
N2 Al O3 P 100.5(14) . . . . ?
N1 Al O3 P 141.9(6) . . . . ?
O3 P O4 Al -85.6(5) . . . 2_666 ?
C37 P O4 Al 150.9(4) . . . 2_666 ?
O2 Al N1 C16 -2.7(16) . . . . ?
O1 Al N1 C16 112.1(4) . . . . ?
O3 Al N1 C16 -155.0(4) . . . . ?
O4 Al N1 C16 -68.2(4) 2_666 . . . ?
N2 Al N1 C16 17.6(4) . . . . ?
O2 Al N1 C15 -127.8(13) . . . . ?
O1 Al N1 C15 -13.0(5) . . . . ?
O3 Al N1 C15 79.9(5) . . . . ?
O4 Al N1 C15 166.7(5) 2_666 . . . ?
N2 Al N1 C15 -107.5(5) . . . . ?
O2 Al N2 C22 -14.2(6) . . . . ?
O1 Al N2 C22 79.7(6) . . . . ?
O3 Al N2 C22 -148.4(12) . . . . ?
O4 Al N2 C22 -107.2(6) 2_666 . . . ?
N1 Al N2 C22 169.4(6) . . . . ?
O2 Al N2 C21 160.5(5) . . . . ?
O1 Al N2 C21 -105.6(5) . . . . ?
O3 Al N2 C21 26.2(16) . . . . ?
O4 Al N2 C21 67.5(5) 2_666 . . . ?
N1 Al N2 C21 -15.9(5) . . . . ?
Al O1 C1 C14 34.7(10) . . . . ?
Al O1 C1 C2 -147.7(6) . . . . ?
O1 C1 C2 C7 176.3(7) . . . . ?
C14 C1 C2 C7 -6.0(11) . . . . ?
O1 C1 C2 C3 -7.4(11) . . . . ?
C14 C1 C2 C3 170.3(7) . . . . ?
C7 C2 C3 C5 118.3(8) . . . . ?
C1 C2 C3 C5 -57.9(9) . . . . ?
C7 C2 C3 C4 -121.9(8) . . . . ?
C1 C2 C3 C4 62.0(9) . . . . ?
C7 C2 C3 C6 -1.4(11) . . . . ?
C1 C2 C3 C6 -177.6(8) . . . . ?
C1 C2 C7 C8 2.4(12) . . . . ?
C3 C2 C7 C8 -173.9(8) . . . . ?
C2 C7 C8 C13 1.1(13) . . . . ?
C2 C7 C8 C9 -179.1(8) . . . . ?
C7 C8 C9 C11 -123.7(10) . . . . ?
C13 C8 C9 C11 56.1(12) . . . . ?
C7 C8 C9 C10 -5.1(13) . . . . ?
C13 C8 C9 C10 174.6(9) . . . . ?
C7 C8 C9 C12 112.3(10) . . . . ?
C13 C8 C9 C12 -67.9(11) . . . . ?
C7 C8 C13 C14 -0.7(12) . . . . ?
C9 C8 C13 C14 179.5(8) . . . . ?
C8 C13 C14 C1 -3.2(13) . . . . ?
C8 C13 C14 C15 166.5(8) . . . . ?
O1 C1 C14 C13 -175.7(7) . . . . ?
C2 C1 C14 C13 6.6(11) . . . . ?
O1 C1 C14 C15 14.5(10) . . . . ?
C2 C1 C14 C15 -163.2(7) . . . . ?
C16 N1 C15 C43 160.6(7) . . . . ?
Al N1 C15 C43 -74.6(8) . . . . ?
C16 N1 C15 C14 -73.8(8) . . . . ?
Al N1 C15 C14 51.0(8) . . . . ?
C13 C14 C15 C43 -99.5(10) . . . . ?
C1 C14 C15 C43 70.5(10) . . . . ?
C13 C14 C15 N1 133.1(8) . . . . ?
C1 C14 C15 N1 -56.9(9) . . . . ?
C15 N1 C16 C17 -70.3(8) . . . . ?
Al N1 C16 C17 161.3(6) . . . . ?
C15 N1 C16 C21 110.9(7) . . . . ?
Al N1 C16 C21 -17.5(7) . . . . ?
C21 C16 C17 C18 0.9(12) . . . . ?
N1 C16 C17 C18 -177.8(7) . . . . ?
C16 C17 C18 C19 -2.5(13) . . . . ?
C17 C18 C19 C20 2.4(13) . . . . ?
C18 C19 C20 C21 -0.6(12) . . . . ?
C19 C20 C21 C16 -1.0(11) . . . . ?
C19 C20 C21 N2 172.9(7) . . . . ?
C17 C16 C21 C20 0.8(11) . . . . ?
N1 C16 C21 C20 179.6(6) . . . . ?
C17 C16 C21 N2 -173.8(7) . . . . ?
N1 C16 C21 N2 5.1(9) . . . . ?
C22 N2 C21 C20 11.7(11) . . . . ?
Al N2 C21 C20 -163.2(6) . . . . ?
C22 N2 C21 C16 -174.2(7) . . . . ?
Al N2 C21 C16 10.9(8) . . . . ?
C21 N2 C22 C23 -170.2(7) . . . . ?
Al N2 C22 C23 4.2(11) . . . . ?
N2 C22 C23 C36 -173.1(7) . . . . ?
N2 C22 C23 C24 6.0(12) . . . . ?
Al O2 C24 C23 -18.9(10) . . . . ?
Al O2 C24 C25 162.6(5) . . . . ?
C36 C23 C24 O2 179.2(7) . . . . ?
C22 C23 C24 O2 0.1(11) . . . . ?
C36 C23 C24 C25 -2.2(10) . . . . ?
C22 C23 C24 C25 178.7(6) . . . . ?
O2 C24 C25 C30 -177.8(7) . . . . ?
C23 C24 C25 C30 3.5(10) . . . . ?
O2 C24 C25 C26 -1.8(10) . . . . ?
C23 C24 C25 C26 179.6(6) . . . . ?
C30 C25 C26 C27 110.9(8) . . . . ?
C24 C25 C26 C27 -65.1(8) . . . . ?
C30 C25 C26 C29 -9.7(10) . . . . ?
C24 C25 C26 C29 174.4(7) . . . . ?
C30 C25 C26 C28 -127.0(8) . . . . ?
C24 C25 C26 C28 57.1(9) . . . . ?
C24 C25 C30 C31 -3.5(12) . . . . ?
C26 C25 C30 C31 -179.5(8) . . . . ?
C25 C30 C31 C36 1.8(13) . . . . ?
C25 C30 C31 C32 179.6(8) . . . . ?
C36 C31 C32 C33' -52(3) . . . . ?
C30 C31 C32 C33' 130(3) . . . . ?
C36 C31 C32 C33 113.9(14) . . . . ?
C30 C31 C32 C33 -63.7(15) . . . . ?
C36 C31 C32 C35 -13.3(13) . . . . ?
C30 C31 C32 C35 169.0(9) . . . . ?
C36 C31 C32 C35' 171(2) . . . . ?
C30 C31 C32 C35' -6(3) . . . . ?
C36 C31 C32 C34 -122.9(10) . . . . ?
C30 C31 C32 C34 59.5(11) . . . . ?
C36 C31 C32 C34' 71(2) . . . . ?
C30 C31 C32 C34' -107(2) . . . . ?
C30 C31 C36 C23 -0.3(12) . . . . ?
C32 C31 C36 C23 -178.0(8) . . . . ?
C24 C23 C36 C31 0.6(12) . . . . ?
C22 C23 C36 C31 179.7(7) . . . . ?
O3 P C37 C38 31.5(8) . . . . ?
O4 P C37 C38 161.7(7) . . . . ?
O3 P C37 C42 -147.9(6) . . . . ?
O4 P C37 C42 -17.8(7) . . . . ?
C42 C37 C38 C39 -0.6(13) . . . . ?
P C37 C38 C39 180.0(8) . . . . ?
C37 C38 C39 C40 0.1(16) . . . . ?
C38 C39 C40 C41 -0.3(16) . . . . ?
C39 C40 C41 C42 0.9(14) . . . . ?
C38 C37 C42 C41 1.2(12) . . . . ?
P C37 C42 C41 -179.4(6) . . . . ?
C40 C41 C42 C37 -1.3(12) . . . . ?
C46' O5 C43 C15 -164.3(17) . . . . ?
C46 O5 C43 C15 -107.6(15) . . . . ?
C46' O5 C43 C44 -43.3(18) . . . . ?
C46 O5 C43 C44 13.4(16) . . . . ?
N1 C15 C43 O5 -58.6(10) . . . . ?
C14 C15 C43 O5 174.2(8) . . . . ?
N1 C15 C43 C44 -172.0(8) . . . . ?
C14 C15 C43 C44 60.8(11) . . . . ?
O5 C43 C44 C45 17.9(15) . . . . ?
C15 C43 C44 C45 133.7(12) . . . . ?
C43 C44 C45 C46 -39.9(17) . . . . ?
C43 C44 C45 C46' 12(2) . . . . ?
C43 O5 C46 C45 -37.6(19) . . . . ?
>C46' O5 C46 C45 56.9(15) . . . . ?
C44 C45 C46 O5 45.5(18) . . . . ?
C46' C45 C46 O5 -55.3(14) . . . . ?
C43 O5 C46' C45 49(2) . . . . ?
C46 O5 C46' C45 -55.9(15) . . . . ?
C44 C45 C46' O5 -35(2) . . . . ?
C46 C45 C46' O5 55.4(15) . . . . ?
C6T C1T C2T C3T 1(2) . . . . ?
C7T C1T C2T C3T -170(2) . . . . ?
C1T C2T C3T C4T -0.4(19) . . . . ?
C2T C3T C4T C5T 6(3) . . . . ?
C3T C4T C5T C6T -13(4) . . . . ?
C4T C5T C6T C1T 13(4) . . . . ?
C2T C1T C6T C5T -8(3) . . . . ?
C7T C1T C6T C5T 164(2) . . . . ?
