#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:46:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179423 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/20/4332041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332041
loop_
_publ_author_name
'Mitra, Amitabha'
'Parkin, Sean'
'Atwood, David A.'
_publ_section_title
;
 Aluminum Phosphinate and Phosphates of Salen Ligands
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3970
_journal_page_last               3975
_journal_paper_doi               10.1021/ic052090k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C96 H148 Al2 N4 O12 P2'
_chemical_formula_weight         1666.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.9921(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6546(2)
_cell_length_b                   17.6944(3)
_cell_length_c                   24.9473(5)
_cell_measurement_reflns_used    20689
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     4677.54(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 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      90.0(2)
_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  0.1476
_diffrn_reflns_av_sigmaI/netI    0.1106
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .314
_refine_diff_density_min         -.559
_refine_diff_density_rms         .065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0566
_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)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                4803
_reflns_number_total             8238
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic052090ksup3.cif
_cod_data_source_block           k05201
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Al1 Al 0.08577(7) 0.47791(5) 0.40945(3) 0.0187(2) Uani 1 1 d .
N1 N 0.11589(19) 0.54691(12) 0.34726(9) 0.0181(6) Uani 1 1 d .
N2 N 0.2679(2) 0.49103(13) 0.43669(8) 0.0190(6) Uani 1 1 d .
O1 O -0.07800(16) 0.46840(10) 0.38021(7) 0.0192(5) Uani 1 1 d .
O2 O 0.13859(16) 0.39505(10) 0.37181(7) 0.0188(5) Uani 1 1 d .
O3 O 0.05381(16) 0.56621(10) 0.44781(7) 0.0191(5) Uani 1 1 d .
P1 P -0.02989(7) 0.61186(4) 0.47900(3) 0.0187(2) Uani 1 1 d .
O4 O -0.06187(15) 0.58231(10) 0.53130(7) 0.0193(5) Uani 1 1 d .
O5 O -0.15955(16) 0.62959(10) 0.44504(7) 0.0221(5) Uani 1 1 d .
O6 O 0.04064(16) 0.69044(10) 0.48716(7) 0.0217(5) Uani 1 1 d .
C1 C -0.1185(2) 0.45814(15) 0.32911(11) 0.0168(7) Uani 1 1 d .
C2 C -0.2368(2) 0.42197(15) 0.31453(11) 0.0187(7) Uani 1 1 d .
C3 C -0.3241(2) 0.40107(15) 0.35758(11) 0.0208(7) Uani 1 1 d .
C4 C -0.3530(3) 0.47243(16) 0.38936(12) 0.0268(7) Uani 1 1 d .
H4A H -0.2746 0.4919 0.4085 0.040 Uiso 1 1 calc R
H4B H -0.4125 0.4599 0.4154 0.040 Uiso 1 1 calc R
H4C H -0.3902 0.5110 0.3644 0.040 Uiso 1 1 calc R
C5 C -0.2615(3) 0.34184(16) 0.39616(11) 0.0265(7) Uani 1 1 d .
H5A H -0.2475 0.2955 0.3762 0.040 Uiso 1 1 calc R
H5B H -0.3165 0.3309 0.4243 0.040 Uiso 1 1 calc R
H5C H -0.1804 0.3612 0.4127 0.040 Uiso 1 1 calc R
C6 C -0.4513(2) 0.36840(16) 0.33320(12) 0.0260(7) Uani 1 1 d .
H6A H -0.4938 0.4051 0.3081 0.039 Uiso 1 1 calc R
H6B H -0.5044 0.3578 0.3621 0.039 Uiso 1 1 calc R
H6C H -0.4366 0.3215 0.3139 0.039 Uiso 1 1 calc R
C7 C -0.2688(2) 0.40678(15) 0.26045(11) 0.0205(7) Uani 1 1 d .
H7 H -0.3449 0.3798 0.2508 0.025 Uiso 1 1 calc R
C8 C -0.1966(3) 0.42848(16) 0.21837(11) 0.0198(7) Uani 1 1 d .
C9 C -0.2393(3) 0.40579(16) 0.15986(11) 0.0228(7) Uani 1 1 d .
C10 C -0.2286(3) 0.31983(16) 0.15431(12) 0.0349(8) Uani 1 1 d .
H10A H -0.1409 0.3043 0.1639 0.052 Uiso 1 1 calc R
H10B H -0.2554 0.3051 0.1170 0.052 Uiso 1 1 calc R
H10C H -0.2828 0.2951 0.1785 0.052 Uiso 1 1 calc R
C11 C -0.3765(3) 0.43003(19) 0.14470(12) 0.0356(8) Uani 1 1 d .
H11A H -0.4311 0.4043 0.1682 0.053 Uiso 1 1 calc R
H11B H -0.4023 0.4165 0.1071 0.053 Uiso 1 1 calc R
H11C H -0.3837 0.4848 0.1492 0.053 Uiso 1 1 calc R
C12 C -0.1580(3) 0.44295(17) 0.12033(11) 0.0314(8) Uani 1 1 d .
H12A H -0.1607 0.4980 0.1245 0.047 Uiso 1 1 calc R
H12B H -0.1903 0.4293 0.0834 0.047 Uiso 1 1 calc R
H12C H -0.0706 0.4254 0.1277 0.047 Uiso 1 1 calc R
C13 C -0.0901(3) 0.46965(15) 0.23348(11) 0.0204(7) Uani 1 1 d .
H13 H -0.0424 0.4885 0.2063 0.024 Uiso 1 1 calc R
C14 C -0.0486(2) 0.48510(15) 0.28772(11) 0.0186(7) Uani 1 1 d .
C15 C 0.0572(2) 0.53535(15) 0.30006(12) 0.0202(7) Uani 1 1 d .
H15 H 0.0863 0.5623 0.2708 0.024 Uiso 1 1 calc R
C16 C 0.2014(2) 0.61295(15) 0.35324(12) 0.0235(7) Uani 1 1 d .
H16A H 0.1602 0.6533 0.3726 0.028 Uiso 1 1 calc R
H16B H 0.2134 0.6324 0.3169 0.028 Uiso 1 1 calc R
C17 C 0.3304(3) 0.59658(16) 0.38327(11) 0.0248(7) Uani 1 1 d .
H17A H 0.3807 0.6437 0.3850 0.030 Uiso 1 1 calc R
H17B H 0.3743 0.5593 0.3623 0.030 Uiso 1 1 calc R
C18 C 0.3274(3) 0.56642(16) 0.44037(11) 0.0231(7) Uani 1 1 d .
H18A H 0.4142 0.5627 0.4587 0.028 Uiso 1 1 calc R
H18B H 0.2783 0.6010 0.4614 0.028 Uiso 1 1 calc R
C19 C 0.3383(2) 0.43314(16) 0.45000(11) 0.0187(7) Uani 1 1 d .
H19 H 0.4157 0.4421 0.4716 0.022 Uiso 1 1 calc R
C20 C 0.3091(2) 0.35631(15) 0.43480(11) 0.0179(7) Uani 1 1 d .
C21 C 0.2173(2) 0.34241(16) 0.39060(11) 0.0188(7) Uani 1 1 d .
C22 C 0.2176(2) 0.26923(15) 0.36572(11) 0.0191(7) Uani 1 1 d .
C23 C 0.1359(3) 0.25466(16) 0.31199(11) 0.0224(7) Uani 1 1 d .
C24 C 0.1765(3) 0.31051(17) 0.26974(11) 0.0285(8) Uani 1 1 d .
H24A H 0.1246 0.3026 0.2354 0.043 Uiso 1 1 calc R
H24B H 0.2655 0.3021 0.2648 0.043 Uiso 1 1 calc R
H24C H 0.1652 0.3624 0.2821 0.043 Uiso 1 1 calc R
C25 C -0.0046(3) 0.26521(16) 0.31789(12) 0.0276(8) Uani 1 1 d .
H25A H -0.0312 0.2280 0.3435 0.041 Uiso 1 1 calc R
H25B H -0.0536 0.2581 0.2828 0.041 Uiso 1 1 calc R
H25C H -0.0190 0.3163 0.3311 0.041 Uiso 1 1 calc R
C26 C 0.1537(3) 0.17448(16) 0.29079(12) 0.0301(8) Uani 1 1 d .
H26A H 0.1267 0.1377 0.3166 0.045 Uiso 1 1 calc R
H26B H 0.2429 0.1663 0.2862 0.045 Uiso 1 1 calc R
H26C H 0.1028 0.1682 0.2560 0.045 Uiso 1 1 calc R
C27 C 0.2966(2) 0.21491(16) 0.38985(11) 0.0221(7) Uani 1 1 d .
H27 H 0.2926 0.1658 0.3744 0.027 Uiso 1 1 calc R
C28 C 0.3832(3) 0.22639(16) 0.43579(11) 0.0218(7) Uani 1 1 d .
C29 C 0.4681(3) 0.16116(16) 0.45813(12) 0.0246(7) Uani 1 1 d .
C30 C 0.5419(3) 0.12976(17) 0.41336(12) 0.0324(8) Uani 1 1 d .
H30A H 0.4827 0.1147 0.3825 0.049 Uiso 1 1 calc R
H30B H 0.5912 0.0857 0.4269 0.049 Uiso 1 1 calc R
H30C H 0.5989 0.1688 0.4021 0.049 Uiso 1 1 calc R
C31 C 0.3838(3) 0.09820(16) 0.47771(13) 0.0326(8) Uani 1 1 d .
H31A H 0.3253 0.0804 0.4474 0.049 Uiso 1 1 calc R
H31B H 0.3358 0.1181 0.5060 0.049 Uiso 1 1 calc R
H31C H 0.4368 0.0561 0.4921 0.049 Uiso 1 1 calc R
C32 C 0.5621(3) 0.18599(17) 0.50491(12) 0.0309(8) Uani 1 1 d .
H32A H 0.6155 0.1431 0.5173 0.046 Uiso 1 1 calc R
H32B H 0.5164 0.2041 0.5345 0.046 Uiso 1 1 calc R
H32C H 0.6149 0.2268 0.4930 0.046 Uiso 1 1 calc R
C33 C 0.3897(2) 0.29863(16) 0.45652(11) 0.0216(7) Uani 1 1 d .
H33 H 0.4501 0.3097 0.4862 0.026 Uiso 1 1 calc R
C34 C -0.1589(3) 0.65152(17) 0.38868(11) 0.0254(7) Uani 1 1 d .
H34A H -0.1607 0.6059 0.3657 0.031 Uiso 1 1 calc R
H34B H -0.0810 0.6802 0.3839 0.031 Uiso 1 1 calc R
C35 C -0.2731(3) 0.69985(16) 0.37236(12) 0.0272(7) Uani 1 1 d .
H35A H -0.3497 0.6701 0.3772 0.033 Uiso 1 1 calc R
H35B H -0.2749 0.7118 0.3335 0.033 Uiso 1 1 calc R
C36 C -0.2785(3) 0.77346(16) 0.40335(12) 0.0297(8) Uani 1 1 d .
H36A H -0.2813 0.7617 0.4420 0.036 Uiso 1 1 calc R
H36B H -0.3574 0.8003 0.3905 0.036 Uiso 1 1 calc R
C37 C -0.1670(3) 0.82562(17) 0.39755(13) 0.0367(8) Uani 1 1 d .
H37A H -0.0885 0.8002 0.4113 0.055 Uiso 1 1 calc R
H37B H -0.1766 0.8721 0.4182 0.055 Uiso 1 1 calc R
H37C H -0.1642 0.8382 0.3594 0.055 Uiso 1 1 calc R
C38 C -0.0094(3) 0.74648(15) 0.52190(11) 0.0232(7) Uani 1 1 d .
H38A H -0.0099 0.7260 0.5588 0.028 Uiso 1 1 calc R
H38B H -0.0972 0.7596 0.5080 0.028 Uiso 1 1 calc R
C39 C 0.0733(3) 0.81608(15) 0.52285(12) 0.0244(7) Uani 1 1 d .
H39A H 0.1566 0.8042 0.5425 0.029 Uiso 1 1 calc R
H39B H 0.0870 0.8297 0.4854 0.029 Uiso 1 1 calc R
C40 C 0.0170(3) 0.88314(15) 0.54931(12) 0.0271(8) Uani 1 1 d .
H40A H -0.0001 0.8689 0.5862 0.033 Uiso 1 1 calc R
H40B H -0.0646 0.8964 0.5287 0.033 Uiso 1 1 calc R
C41 C 0.1029(3) 0.95197(16) 0.55228(13) 0.0339(8) Uani 1 1 d .
H41A H 0.1807 0.9407 0.5754 0.051 Uiso 1 1 calc R
H41B H 0.0598 0.9947 0.5674 0.051 Uiso 1 1 calc R
H41C H 0.1234 0.9649 0.5160 0.051 Uiso 1 1 calc R
C1T C 0.6587(3) 0.05099(17) 0.28938(12) 0.0277(8) Uani 1 1 d .
C2T C 0.5395(3) 0.05018(18) 0.26113(12) 0.0297(8) Uani 1 1 d .
H2T H 0.4951 0.0037 0.2564 0.036 Uiso 1 1 calc R
C3T C 0.4840(3) 0.11555(18) 0.23978(12) 0.0333(8) Uani 1 1 d .
H3T H 0.4020 0.1137 0.2209 0.040 Uiso 1 1 calc R
C4T C 0.5472(3) 0.18332(19) 0.24579(12) 0.0336(8) Uani 1 1 d .
H4T H 0.5097 0.2282 0.2306 0.040 Uiso 1 1 calc R
C5T C 0.6663(3) 0.18530(18) 0.27425(12) 0.0290(8) Uani 1 1 d .
H5T H 0.7103 0.2319 0.2789 0.035 Uiso 1 1 calc R
C6T C 0.7211(3) 0.11960(17) 0.29592(12) 0.0285(8) Uani 1 1 d .
H6T H 0.8025 0.1216 0.3155 0.034 Uiso 1 1 calc R
C7T C 0.7161(3) -0.02086(18) 0.31326(13) 0.0413(9) Uani 1 1 d .
H7T1 H 0.8060 -0.0128 0.3244 0.062 Uiso 1 1 calc R
H7T2 H 0.7062 -0.0612 0.2863 0.062 Uiso 1 1 calc R
H7T3 H 0.6734 -0.0353 0.3447 0.062 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'
O O .0106 .0060 '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'
Al Al .0645 .0514 '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'
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
O1 Al1 O2 93.01(9) . .
O1 Al1 O4 93.45(8) . 3_566
O2 Al1 O4 91.34(8) . 3_566
O1 Al1 O3 93.64(8) . .
O2 Al1 O3 172.64(9) . .
O4 Al1 O3 91.40(8) 3_566 .
O1 Al1 N2 176.15(10) . .
O2 Al1 N2 85.94(9) . .
O4 Al1 N2 90.28(9) 3_566 .
O3 Al1 N2 87.23(9) . .
O1 Al1 N1 88.32(9) . .
O2 Al1 N1 90.45(9) . .
O4 Al1 N1 177.41(9) 3_566 .
O3 Al1 N1 86.60(9) . .
N2 Al1 N1 87.98(9) . .
C15 N1 C16 116.8(2) . .
C15 N1 Al1 120.20(19) . .
C16 N1 Al1 122.94(18) . .
C19 N2 C18 117.8(2) . .
C19 N2 Al1 120.77(19) . .
C18 N2 Al1 121.38(18) . .
C1 O1 Al1 127.09(16) . .
C21 O2 Al1 126.68(17) . .
P1 O3 Al1 150.46(12) . .
O4 P1 O3 118.52(11) . .
O4 P1 O5 105.98(10) . .
O3 P1 O5 111.59(10) . .
O4 P1 O6 110.32(10) . .
O3 P1 O6 104.03(10) . .
O5 P1 O6 105.78(10) . .
P1 O4 Al1 165.22(12) . 3_566
C34 O5 P1 118.64(16) . .
C38 O6 P1 118.46(16) . .
O1 C1 C14 121.0(2) . .
O1 C1 C2 120.1(2) . .
C14 C1 C2 118.9(2) . .
C7 C2 C1 117.2(2) . .
C7 C2 C3 121.9(2) . .
C1 C2 C3 120.8(2) . .
C5 C3 C2 110.4(2) . .
C5 C3 C6 107.4(2) . .
C2 C3 C6 112.7(2) . .
C5 C3 C4 109.6(2) . .
C2 C3 C4 109.3(2) . .
C6 C3 C4 107.3(2) . .
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 124.9(3) . .
C2 C7 H7 117.6 . .
C8 C7 H7 117.6 . .
C13 C8 C7 116.0(3) . .
C13 C8 C9 123.8(2) . .
C7 C8 C9 120.2(2) . .
C12 C9 C11 108.1(2) . .
C12 C9 C10 108.4(2) . .
C11 C9 C10 109.5(2) . .
C12 C9 C8 111.6(2) . .
C11 C9 C8 110.0(2) . .
C10 C9 C8 109.1(2) . .
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 122.5(3) . .
C8 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C13 C14 C1 120.0(2) . .
C13 C14 C15 119.0(2) . .
C1 C14 C15 120.7(2) . .
N1 C15 C14 125.8(3) . .
N1 C15 H15 117.1 . .
C14 C15 H15 117.1 . .
N1 C16 C17 114.4(2) . .
N1 C16 H16A 108.6 . .
C17 C16 H16A 108.6 . .
N1 C16 H16B 108.6 . .
C17 C16 H16B 108.6 . .
H16A C16 H16B 107.6 . .
C16 C17 C18 114.8(2) . .
C16 C17 H17A 108.6 . .
C18 C17 H17A 108.6 . .
C16 C17 H17B 108.6 . .
C18 C17 H17B 108.6 . .
H17A C17 H17B 107.5 . .
N2 C18 C17 108.0(2) . .
N2 C18 H18A 110.1 . .
C17 C18 H18A 110.1 . .
N2 C18 H18B 110.1 . .
C17 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
N2 C19 C20 125.3(3) . .
N2 C19 H19 117.3 . .
C20 C19 H19 117.3 . .
C33 C20 C21 121.2(3) . .
C33 C20 C19 118.6(2) . .
C21 C20 C19 118.9(3) . .
O2 C21 C20 121.3(3) . .
O2 C21 C22 121.2(3) . .
C20 C21 C22 117.4(2) . .
C27 C22 C21 118.0(3) . .
C27 C22 C23 121.9(2) . .
C21 C22 C23 120.0(2) . .
C25 C23 C26 107.6(2) . .
C25 C23 C24 109.6(2) . .
C26 C23 C24 107.7(2) . .
C25 C23 C22 111.4(2) . .
C26 C23 C22 112.1(2) . .
C24 C23 C22 108.3(2) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C22 C27 C28 125.1(3) . .
C22 C27 H27 117.5 . .
C28 C27 H27 117.5 . .
C33 C28 C27 116.2(3) . .
C33 C28 C29 123.9(3) . .
C27 C28 C29 119.9(3) . .
C32 C29 C28 112.2(2) . .
C32 C29 C30 108.4(2) . .
C28 C29 C30 109.6(2) . .
C32 C29 C31 108.9(2) . .
C28 C29 C31 108.6(2) . .
C30 C29 C31 109.2(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 C20 121.6(3) . .
C28 C33 H33 119.2 . .
C20 C33 H33 119.2 . .
O5 C34 C35 109.0(2) . .
O5 C34 H34A 109.9 . .
C35 C34 H34A 109.9 . .
O5 C34 H34B 109.9 . .
C35 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
C34 C35 C36 114.9(2) . .
C34 C35 H35A 108.5 . .
C36 C35 H35A 108.5 . .
C34 C35 H35B 108.5 . .
C36 C35 H35B 108.5 . .
H35A C35 H35B 107.5 . .
C35 C36 C37 113.6(2) . .
C35 C36 H36A 108.9 . .
C37 C36 H36A 108.9 . .
C35 C36 H36B 108.9 . .
C37 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O6 C38 C39 108.4(2) . .
O6 C38 H38A 110.0 . .
C39 C38 H38A 110.0 . .
O6 C38 H38B 110.0 . .
C39 C38 H38B 110.0 . .
H38A C38 H38B 108.4 . .
C40 C39 C38 112.9(2) . .
C40 C39 H39A 109.0 . .
C38 C39 H39A 109.0 . .
C40 C39 H39B 109.0 . .
C38 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
C39 C40 C41 112.7(2) . .
C39 C40 H40A 109.1 . .
C41 C40 H40A 109.1 . .
C39 C40 H40B 109.1 . .
C41 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C6T C1T C2T 118.2(3) . .
C6T C1T C7T 121.5(3) . .
C2T C1T C7T 120.3(3) . .
C3T C2T C1T 121.3(3) . .
C3T C2T H2T 119.3 . .
C1T C2T H2T 119.3 . .
C4T C3T C2T 120.3(3) . .
C4T C3T H3T 119.9 . .
C2T C3T H3T 119.9 . .
C3T C4T C5T 119.2(3) . .
C3T C4T H4T 120.4 . .
C5T C4T H4T 120.4 . .
C6T C5T C4T 120.3(3) . .
C6T C5T H5T 119.9 . .
C4T C5T H5T 119.9 . .
C5T C6T C1T 120.7(3) . .
C5T C6T H6T 119.6 . .
C1T C6T H6T 119.6 . .
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
Al1 O1 1.8274(19) .
Al1 O2 1.8597(19) .
Al1 O4 1.8611(19) 3_566
Al1 O3 1.8816(19) .
Al1 N2 2.001(2) .
Al1 N1 2.026(2) .
N1 C15 1.290(3) .
N1 C16 1.480(3) .
N2 C19 1.293(3) .
N2 C18 1.476(3) .
O1 C1 1.315(3) .
O2 C21 1.307(3) .
O3 P1 1.4827(18) .
P1 O4 1.4778(18) .
P1 O5 1.5750(19) .
P1 O6 1.5836(18) .
O4 Al1 1.8611(19) 3_566
O5 C34 1.459(3) .
O6 C38 1.454(3) .
C1 C14 1.417(4) .
C1 C2 1.426(4) .
C2 C7 1.383(4) .
C2 C3 1.538(4) .
C3 C5 1.528(4) .
C3 C6 1.539(4) .
C3 C4 1.539(4) .
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 1.418(4) .
C7 H7 0.9500 .
C8 C13 1.367(4) .
C8 C9 1.536(4) .
C9 C12 1.528(4) .
C9 C11 1.532(4) .
C9 C10 1.533(4) .
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(4) .
C13 H13 0.9500 .
C14 C15 1.444(4) .
C15 H15 0.9500 .
C16 C17 1.523(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.525(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.437(4) .
C19 H19 0.9500 .
C20 C33 1.406(4) .
C20 C21 1.417(4) .
C21 C22 1.436(4) .
C22 C27 1.375(4) .
C22 C23 1.542(4) .
C23 C25 1.531(4) .
C23 C26 1.532(4) .
C23 C24 1.539(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
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 C28 1.409(4) .
C27 H27 0.9500 .
C28 C33 1.378(4) .
C28 C29 1.534(4) .
C29 C32 1.521(4) .
C29 C30 1.536(4) .
C29 C31 1.542(4) .
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 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33 0.9500 .
C34 C35 1.508(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.519(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.523(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.513(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.512(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.520(4) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C1T C6T 1.386(4) .
C1T C2T 1.387(4) .
C1T C7T 1.506(4) .
C2T C3T 1.380(4) .
C2T H2T 0.9500 .
C3T C4T 1.375(4) .
C3T H3T 0.9500 .
C4T C5T 1.388(4) .
C4T H4T 0.9500 .
C5T C6T 1.386(4) .
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_4
O1 Al1 N1 C15 -34.1(2) . .
O2 Al1 N1 C15 58.9(2) . .
O4 Al1 N1 C15 -167.3(19) 3_566 .
O3 Al1 N1 C15 -127.8(2) . .
N2 Al1 N1 C15 144.8(2) . .
O1 Al1 N1 C16 144.27(19) . .
O2 Al1 N1 C16 -122.74(19) . .
O4 Al1 N1 C16 11(2) 3_566 .
O3 Al1 N1 C16 50.52(19) . .
N2 Al1 N1 C16 -36.8(2) . .
O1 Al1 N2 C19 -114.2(14) . .
O2 Al1 N2 C19 -40.0(2) . .
O4 Al1 N2 C19 51.4(2) 3_566 .
O3 Al1 N2 C19 142.8(2) . .
N1 Al1 N2 C19 -130.5(2) . .
O1 Al1 N2 C18 63.5(15) . .
O2 Al1 N2 C18 137.8(2) . .
O4 Al1 N2 C18 -130.92(19) 3_566 .
O3 Al1 N2 C18 -39.53(19) . .
N1 Al1 N2 C18 47.2(2) . .
O2 Al1 O1 C1 -46.9(2) . .
O4 Al1 O1 C1 -138.5(2) 3_566 .
O3 Al1 O1 C1 129.9(2) . .
N2 Al1 O1 C1 27.0(16) . .
N1 Al1 O1 C1 43.4(2) . .
O1 Al1 O2 C21 -138.1(2) . .
O4 Al1 O2 C21 -44.6(2) 3_566 .
O3 Al1 O2 C21 67.3(8) . .
N2 Al1 O2 C21 45.6(2) . .
N1 Al1 O2 C21 133.5(2) . .
O1 Al1 O3 P1 36.2(3) . .
O2 Al1 O3 P1 -169.2(6) . .
O4 Al1 O3 P1 -57.3(3) 3_566 .
N2 Al1 O3 P1 -147.6(2) . .
N1 Al1 O3 P1 124.3(3) . .
Al1 O3 P1 O4 64.1(3) . .
Al1 O3 P1 O5 -59.4(3) . .
Al1 O3 P1 O6 -173.0(2) . .
O3 P1 O4 Al1 -14.7(5) . 3_566
O5 P1 O4 Al1 111.5(5) . 3_566
O6 P1 O4 Al1 -134.4(5) . 3_566
O4 P1 O5 C34 -172.93(18) . .
O3 P1 O5 C34 -42.6(2) . .
O6 P1 O5 C34 69.9(2) . .
O4 P1 O6 C38 -45.0(2) . .
O3 P1 O6 C38 -173.12(18) . .
O5 P1 O6 C38 69.2(2) . .
Al1 O1 C1 C14 -28.1(4) . .
Al1 O1 C1 C2 154.34(19) . .
O1 C1 C2 C7 -174.3(2) . .
C14 C1 C2 C7 8.0(4) . .
O1 C1 C2 C3 5.7(4) . .
C14 C1 C2 C3 -172.0(2) . .
C7 C2 C3 C5 115.6(3) . .
C1 C2 C3 C5 -64.4(3) . .
C7 C2 C3 C6 -4.6(4) . .
C1 C2 C3 C6 175.4(2) . .
C7 C2 C3 C4 -123.7(3) . .
C1 C2 C3 C4 56.2(3) . .
C1 C2 C7 C8 -4.0(4) . .
C3 C2 C7 C8 176.0(3) . .
C2 C7 C8 C13 -2.3(4) . .
C2 C7 C8 C9 177.7(3) . .
C13 C8 C9 C12 -7.1(4) . .
C7 C8 C9 C12 172.9(2) . .
C13 C8 C9 C11 -127.1(3) . .
C7 C8 C9 C11 52.8(3) . .
C13 C8 C9 C10 112.8(3) . .
C7 C8 C9 C10 -67.3(3) . .
C7 C8 C13 C14 4.6(4) . .
C9 C8 C13 C14 -175.5(3) . .
C8 C13 C14 C1 -0.5(4) . .
C8 C13 C14 C15 -173.7(2) . .
O1 C1 C14 C13 176.3(2) . .
C2 C1 C14 C13 -6.1(4) . .
O1 C1 C14 C15 -10.5(4) . .
C2 C1 C14 C15 167.1(2) . .
C16 N1 C15 C14 -166.2(2) . .
Al1 N1 C15 C14 12.3(4) . .
C13 C14 C15 N1 -170.3(3) . .
C1 C14 C15 N1 16.5(4) . .
C15 N1 C16 C17 -133.4(3) . .
Al1 N1 C16 C17 48.2(3) . .
N1 C16 C17 C18 -58.7(3) . .
C19 N2 C18 C17 111.2(3) . .
Al1 N2 C18 C17 -66.5(3) . .
C16 C17 C18 N2 66.2(3) . .
C18 N2 C19 C20 -160.9(2) . .
Al1 N2 C19 C20 16.9(4) . .
N2 C19 C20 C33 -174.2(2) . .
N2 C19 C20 C21 18.9(4) . .
Al1 O2 C21 C20 -25.1(3) . .
Al1 O2 C21 C22 157.57(18) . .
C33 C20 C21 O2 177.0(2) . .
C19 C20 C21 O2 -16.5(4) . .
C33 C20 C21 C22 -5.6(4) . .
C19 C20 C21 C22 160.9(2) . .
O2 C21 C22 C27 -175.4(2) . .
C20 C21 C22 C27 7.2(4) . .
O2 C21 C22 C23 7.6(4) . .
C20 C21 C22 C23 -169.8(2) . .
C27 C22 C23 C25 121.3(3) . .
C21 C22 C23 C25 -61.9(3) . .
C27 C22 C23 C26 0.6(4) . .
C21 C22 C23 C26 177.4(2) . .
C27 C22 C23 C24 -118.1(3) . .
C21 C22 C23 C24 58.7(3) . .
C21 C22 C27 C28 -3.7(4) . .
C23 C22 C27 C28 173.2(2) . .
C22 C27 C28 C33 -1.8(4) . .
C22 C27 C28 C29 -178.8(2) . .
C33 C28 C29 C32 -1.4(4) . .
C27 C28 C29 C32 175.5(2) . .
C33 C28 C29 C30 -121.8(3) . .
C27 C28 C29 C30 55.0(3) . .
C33 C28 C29 C31 119.0(3) . .
C27 C28 C29 C31 -64.2(3) . .
C27 C28 C33 C20 3.5(4) . .
C29 C28 C33 C20 -179.5(2) . .
C21 C20 C33 C28 0.2(4) . .
C19 C20 C33 C28 -166.4(2) . .
P1 O5 C34 C35 -153.05(18) . .
O5 C34 C35 C36 61.9(3) . .
C34 C35 C36 C37 60.1(3) . .
P1 O6 C38 C39 -179.68(18) . .
O6 C38 C39 C40 169.4(2) . .
C38 C39 C40 C41 177.6(3) . .
C6T C1T C2T C3T 0.3(4) . .
C7T C1T C2T C3T 178.8(3) . .
C1T C2T C3T C4T 0.6(5) . .
C2T C3T C4T C5T -1.0(4) . .
C3T C4T C5T C6T 0.5(4) . .
C4T C5T C6T C1T 0.3(4) . .
C2T C1T C6T C5T -0.7(4) . .
C7T C1T C6T C5T -179.2(3) . .
