#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:23:55 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178948 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/77/4117741.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_4117741
loop_
_publ_author_name
'Guang-Peng Wu'
'Wei-Min Ren'
'Yi Luo'
'Bo Li'
'Wen-Zhen Zhang'
'Xiao-Bing Lu'
_publ_section_title
;
 Enhanced Asymmetric Induction for the Copolymerization of CO2 and
 Cyclohexene Oxide with Unsymmetric Enantiopure SalenCo(III) Complexes:
 Synthesis of Crystalline CO2-Based Polycarbonate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5682
_journal_page_last               5688
_journal_paper_doi               10.1021/ja300667y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C118 H154 Al2 N4 O6'
_chemical_formula_weight         1778.41
_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                94.969(2)
_cell_angle_beta                 107.717(2)
_cell_angle_gamma                113.463(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4388(12)
_cell_length_b                   15.4493(15)
_cell_length_c                   15.9632(15)
_cell_measurement_reflns_used    13611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.48
_cell_volume                     2603.7(4)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ω-2θ
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13611
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9040
_refine_ls_number_restraints     459
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1396P)²+1.0043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2687
_reflns_number_gt                5167
_reflns_number_total             9040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300667y_si_002.cif
_cod_data_source_block           3
_cod_database_code               4117741
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
Al1 Al 0.58738(11) 0.08144(9) 0.47386(8) 0.0309(3) Uani 1 1 d . . .
O1 O 0.5868(2) 0.0151(2) 0.37140(17) 0.0328(7) Uani 1 1 d . . .
O2 O 0.5581(3) 0.1749(2) 0.41982(17) 0.0335(7) Uani 1 1 d . . .
O3 O 0.5828(3) -0.0156(2) 0.53780(17) 0.0329(7) Uani 1 1 d . . .
N1 N 0.7784(3) 0.1495(3) 0.5134(2) 0.0348(8) Uani 1 1 d . . .
N2 N 0.6512(3) 0.1783(2) 0.5939(2) 0.0334(8) Uani 1 1 d . . .
C1 C 0.6584(4) 0.0479(3) 0.3244(3) 0.0326(9) Uani 1 1 d U . .
C2 C 0.6285(4) -0.0062(3) 0.2353(3) 0.0355(10) Uani 1 1 d U . .
C3 C 0.7014(4) 0.0387(3) 0.1873(3) 0.0393(11) Uani 1 1 d U . .
H3A H 0.6797 0.0050 0.1289 0.047 Uiso 1 1 calc R . .
C4 C 0.8050(4) 0.1304(3) 0.2192(3) 0.0420(11) Uani 1 1 d U . .
C5 C 0.8412(4) 0.1757(3) 0.3073(3) 0.0396(10) Uani 1 1 d U . .
H5A H 0.9134 0.2348 0.3324 0.047 Uiso 1 1 calc R . .
C6 C 0.7724(4) 0.1357(3) 0.3609(3) 0.0364(10) Uani 1 1 d U . .
C7 C 0.8306(4) 0.1773(3) 0.4567(3) 0.0369(10) Uani 1 1 d U . .
H7A H 0.9119 0.2280 0.4790 0.044 Uiso 1 1 calc R . .
C8 C 0.8554(4) 0.1927(4) 0.6114(3) 0.0450(11) Uani 1 1 d U . .
H8A H 0.9111 0.2610 0.6212 0.054 Uiso 1 1 calc R . .
H8B H 0.9065 0.1598 0.6340 0.054 Uiso 1 1 calc R . .
C9 C 0.7639(4) 0.1807(3) 0.6608(3) 0.0402(11) Uani 1 1 d U . .
H9A H 0.7433 0.1208 0.6812 0.048 Uiso 1 1 calc R . .
H9B H 0.8007 0.2347 0.7128 0.048 Uiso 1 1 calc R . .
C10 C 0.6145(4) 0.2428(3) 0.6067(3) 0.0369(10) Uani 1 1 d U . .
H10A H 0.6486 0.2826 0.6645 0.044 Uiso 1 1 calc R . .
C11 C 0.5220(4) 0.2571(3) 0.5356(3) 0.0354(10) Uani 1 1 d U . .
C12 C 0.5030(4) 0.2259(3) 0.4430(3) 0.0346(10) Uani 1 1 d U . .
C13 C 0.4245(4) 0.2532(3) 0.3766(3) 0.0347(10) Uani 1 1 d U . .
C14 C 0.3648(4) 0.3020(3) 0.4060(3) 0.0377(10) Uani 1 1 d U . .
H14A H 0.3097 0.3163 0.3621 0.045 Uiso 1 1 calc R . .
C15 C 0.3811(4) 0.3315(3) 0.4962(3) 0.0411(11) Uani 1 1 d U . .
C16 C 0.4630(4) 0.3095(3) 0.5601(3) 0.0398(11) Uani 1 1 d U . .
H16A H 0.4793 0.3302 0.6211 0.048 Uiso 1 1 calc R . .
C17 C 0.5241(4) -0.1111(3) 0.1984(3) 0.0405(11) Uani 1 1 d U . .
C18 C 0.3956(4) -0.1156(4) 0.1881(3) 0.0485(12) Uani 1 1 d U . .
H18A H 0.3772 -0.0763 0.1479 0.073 Uiso 1 1 calc R . .
H18B H 0.3972 -0.0917 0.2463 0.073 Uiso 1 1 calc R . .
H18C H 0.3316 -0.1816 0.1637 0.073 Uiso 1 1 calc R . .
C19 C 0.5140(5) -0.1571(4) 0.1060(3) 0.0540(13) Uani 1 1 d U . .
H19A H 0.4944 -0.1205 0.0632 0.081 Uiso 1 1 calc R . .
H19B H 0.4485 -0.2227 0.0859 0.081 Uiso 1 1 calc R . .
H19C H 0.5929 -0.1571 0.1109 0.081 Uiso 1 1 calc R . .
C20 C 0.5554(5) -0.1735(4) 0.2628(3) 0.0497(12) Uani 1 1 d U . .
H20A H 0.5627 -0.1472 0.3221 0.074 Uiso 1 1 calc R . .
H20B H 0.6337 -0.1733 0.2657 0.074 Uiso 1 1 calc R . .
H20C H 0.4892 -0.2388 0.2407 0.074 Uiso 1 1 calc R . .
C21 C 0.8744(4) 0.1734(4) 0.1563(3) 0.0507(12) Uani 1 1 d U . .
C22 C 0.9264(6) 0.1062(5) 0.1265(4) 0.0837(19) Uani 1 1 d U . .
H22A H 0.9694 0.1329 0.0872 0.126 Uiso 1 1 calc R . .
H22B H 0.8580 0.0431 0.0947 0.126 Uiso 1 1 calc R . .
H22C H 0.9844 0.1005 0.1788 0.126 Uiso 1 1 calc R . .
C23 C 0.9863(6) 0.2718(5) 0.2026(4) 0.090(2) Uani 1 1 d U . .
H23A H 0.9583 0.3163 0.2229 0.135 Uiso 1 1 calc R . .
H23B H 1.0255 0.2956 0.1606 0.135 Uiso 1 1 calc R . .
H23C H 1.0461 0.2659 0.2535 0.135 Uiso 1 1 calc R . .
C24 C 0.7815(6) 0.1786(6) 0.0723(4) 0.092(2) Uani 1 1 d U . .
H24A H 0.7482 0.2209 0.0891 0.138 Uiso 1 1 calc R . .
H24B H 0.7137 0.1148 0.0425 0.138 Uiso 1 1 calc R . .
H24C H 0.8235 0.2034 0.0321 0.138 Uiso 1 1 calc R . .
C25 C 0.3094(4) 0.3837(3) 0.5220(3) 0.0453(12) Uani 1 1 d U . .
C26 C 0.3792(6) 0.4477(5) 0.6161(4) 0.0803(19) Uani 1 1 d U . .
H26A H 0.3898 0.4088 0.6588 0.120 Uiso 1 1 calc R . .
H26B H 0.3320 0.4798 0.6290 0.120 Uiso 1 1 calc R . .
H26C H 0.4605 0.4953 0.6208 0.120 Uiso 1 1 calc R . .
C27 C 0.1799(6) 0.3122(5) 0.5099(5) 0.095(2) Uani 1 1 d U . .
H27A H 0.1848 0.2682 0.5482 0.143 Uiso 1 1 calc R . .
H27B H 0.1353 0.2763 0.4478 0.143 Uiso 1 1 calc R . .
H27C H 0.1360 0.3459 0.5258 0.143 Uiso 1 1 calc R . .
C28 C 0.2968(7) 0.4539(5) 0.4602(5) 0.095(2) Uani 1 1 d U . .
H28A H 0.2508 0.4854 0.4765 0.142 Uiso 1 1 calc R . .
H28B H 0.2524 0.4179 0.3982 0.142 Uiso 1 1 calc R . .
H28C H 0.3792 0.5019 0.4676 0.142 Uiso 1 1 calc R . .
C29 C 0.4067(4) 0.2295(3) 0.2770(3) 0.0392(10) Uani 1 1 d U . .
C30 C 0.3261(5) 0.2729(4) 0.2183(3) 0.0547(13) Uani 1 1 d U . .
H30A H 0.2432 0.2462 0.2221 0.066 Uiso 1 1 calc R . .
H30B H 0.3657 0.3427 0.2416 0.066 Uiso 1 1 calc R . .
C31 C 0.3122(6) 0.2500(5) 0.1193(3) 0.0658(16) Uani 1 1 d U . .
H31A H 0.2612 0.2787 0.0844 0.079 Uiso 1 1 calc R . .
C32 C 0.2462(6) 0.1413(5) 0.0814(3) 0.0684(16) Uani 1 1 d U . .
H32A H 0.2377 0.1267 0.0187 0.082 Uiso 1 1 calc R . .
H32B H 0.1624 0.1145 0.0837 0.082 Uiso 1 1 calc R . .
C33 C 0.3237(5) 0.0956(4) 0.1377(3) 0.0566(14) Uani 1 1 d U . .
H33A H 0.2813 0.0250 0.1135 0.068 Uiso 1 1 calc R . .
C34 C 0.4544(5) 0.1379(4) 0.1313(3) 0.0611(15) Uani 1 1 d U . .
H34A H 0.5048 0.1098 0.1665 0.073 Uiso 1 1 calc R . .
H34B H 0.4459 0.1219 0.0687 0.073 Uiso 1 1 calc R . .
C35 C 0.5193(6) 0.2466(4) 0.1665(3) 0.0624(15) Uani 1 1 d U . .
H35A H 0.6023 0.2730 0.1614 0.075 Uiso 1 1 calc R . .
C36 C 0.5362(5) 0.2726(4) 0.2665(3) 0.0476(12) Uani 1 1 d U . .
H36A H 0.5773 0.3426 0.2886 0.057 Uiso 1 1 calc R . .
H36B H 0.5896 0.2471 0.3024 0.057 Uiso 1 1 calc R . .
C37 C 0.3385(4) 0.1185(3) 0.2370(3) 0.0433(11) Uani 1 1 d U . .
H37A H 0.3867 0.0886 0.2715 0.052 Uiso 1 1 calc R . .
H37B H 0.2560 0.0917 0.2414 0.052 Uiso 1 1 calc R . .
C38 C 0.4401(7) 0.2925(5) 0.1113(4) 0.0808(19) Uani 1 1 d U . .
H38A H 0.4820 0.3624 0.1345 0.097 Uiso 1 1 calc R . .
H38B H 0.4305 0.2787 0.0483 0.097 Uiso 1 1 calc R . .
C39 C 0.3249(5) 0.5495(4) 0.0920(5) 0.122(3) Uani 1 1 d GU . .
C40 C 0.2384(6) 0.5818(4) 0.0475(3) 0.115(3) Uani 1 1 d GU . .
H40A H 0.2413 0.6033 -0.0047 0.138 Uiso 1 1 calc R . .
C41 C 0.1477(5) 0.5818(4) 0.0812(5) 0.143(3) Uani 1 1 d GU . .
H41A H 0.0898 0.6033 0.0515 0.171 Uiso 1 1 calc R . .
C42 C 0.1434(6) 0.5495(5) 0.1593(5) 0.152(3) Uani 1 1 d GU . .
H42A H 0.0827 0.5495 0.1818 0.183 Uiso 1 1 calc R . .
C43 C 0.2299(8) 0.5172(4) 0.2037(3) 0.141(3) Uani 1 1 d GU . .
H43A H 0.2270 0.4957 0.2560 0.169 Uiso 1 1 calc R . .
C44 C 0.3206(6) 0.5172(4) 0.1701(4) 0.138(3) Uani 1 1 d GU . .
H44A H 0.3785 0.4957 0.1998 0.165 Uiso 1 1 calc R . .
C45 C 0.4146(15) 0.5508(13) 0.0568(11) 0.256(7) Uani 1 1 d U . .
H45A H 0.4022 0.5746 0.0028 0.383 Uiso 1 1 calc R . .
H45B H 0.4060 0.4862 0.0426 0.383 Uiso 1 1 calc R . .
H45C H 0.4974 0.5925 0.1006 0.383 Uiso 1 1 calc R . .
C46 C 0.8379(7) 0.6876(7) 0.1699(6) 0.209(5) Uani 1 1 d GDU . .
C47 C 0.8465(8) 0.7772(9) 0.2036(5) 0.176(4) Uani 1 1 d GU . .
H47A H 0.8000 0.7812 0.2383 0.211 Uiso 1 1 calc R . .
C48 C 0.9246(9) 0.8606(6) 0.1853(6) 0.230(6) Uani 1 1 d GU . .
H48A H 0.9303 0.9205 0.2078 0.276 Uiso 1 1 calc R . .
C49 C 0.9941(8) 0.8545(7) 0.1333(6) 0.192(4) Uani 1 1 d GU . .
H49A H 1.0463 0.9103 0.1210 0.230 Uiso 1 1 calc R . .
C50 C 0.9855(7) 0.7650(9) 0.0997(5) 0.202(5) Uani 1 1 d GU . .
H50A H 1.0320 0.7609 0.0649 0.243 Uiso 1 1 calc R . .
C51 C 0.9074(9) 0.6815(6) 0.1180(6) 0.169(4) Uani 1 1 d GU . .
H51A H 0.9016 0.6216 0.0955 0.203 Uiso 1 1 calc R . .
C52 C 0.7742(17) 0.6044(11) 0.1943(13) 0.314(10) Uani 1 1 d DU . .
H52A H 0.7296 0.6171 0.2296 0.471 Uiso 1 1 calc R . .
H52B H 0.8335 0.5840 0.2296 0.471 Uiso 1 1 calc R . .
H52C H 0.7153 0.5540 0.1409 0.471 Uiso 1 1 calc R . .
C53 C 1.0264(16) 0.5217(13) 0.4501(8) 0.121(5) Uani 0.50 1 d PGDU A -1
C54 C 0.9147(14) 0.4431(12) 0.4411(7) 0.118(5) Uani 0.50 1 d PGDU A -1
H54A H 0.8556 0.4068 0.3839 0.142 Uiso 0.50 1 calc PR A -1
C55 C 0.8913(13) 0.4189(10) 0.5178(11) 0.121(5) Uani 0.50 1 d PGU A -1
H55A H 0.8165 0.3663 0.5118 0.145 Uiso 0.50 1 calc PR A -1
C56 C 0.9796(16) 0.4732(12) 0.6034(8) 0.125(5) Uani 0.50 1 d PGU A -1
H56A H 0.9640 0.4570 0.6547 0.150 Uiso 0.50 1 calc PR A -1
C57 C 1.0914(14) 0.5518(11) 0.6123(7) 0.115(5) Uani 0.50 1 d PGU A -1
H57A H 1.1505 0.5881 0.6696 0.139 Uiso 0.50 1 calc PR A -1
C58 C 1.1148(13) 0.5760(10) 0.5357(10) 0.109(5) Uani 0.50 1 d PGU A -1
H58A H 1.1896 0.6286 0.5417 0.131 Uiso 0.50 1 calc PR A -1
C59 C 1.043(4) 0.545(4) 0.3701(17) 0.56(5) Uani 0.50 1 d PDU A -1
H59A H 0.9736 0.4963 0.3187 0.840 Uiso 0.50 1 calc PR A -1
H59B H 1.1205 0.5461 0.3698 0.840 Uiso 0.50 1 calc PR A -1
H59C H 1.0450 0.6071 0.3671 0.840 Uiso 0.50 1 calc PR A -1
C60 C -0.0423(8) -0.0216(8) 0.5419(6) 0.063(3) Uani 0.50 1 d PGU B -1
C61 C -0.1073(6) -0.0232(7) 0.4534(6) 0.069(4) Uani 0.50 1 d PGU B -1
H61A H -0.1948 -0.0486 0.4313 0.083 Uiso 0.50 1 calc PR B -1
C62 C -0.0415(9) 0.0132(7) 0.3979(4) 0.072(3) Uani 0.50 1 d PGU B -1
H62A H -0.0849 0.0121 0.3387 0.086 Uiso 0.50 1 calc PR B -1
C63 C 0.0893(9) 0.0511(7) 0.4309(6) 0.072(4) Uani 0.50 1 d PGU B -1
H63A H 0.1333 0.0754 0.3937 0.086 Uiso 0.50 1 calc PR B -1
C64 C 0.1542(6) 0.0527(7) 0.5194(7) 0.077(3) Uani 0.50 1 d PGU B -1
H64A H 0.2417 0.0781 0.5414 0.092 Uiso 0.50 1 calc PR B -1
C65 C 0.0884(8) 0.0164(7) 0.5749(5) 0.067(3) Uani 0.50 1 d PGU B -1
H65A H 0.1319 0.0175 0.6341 0.080 Uiso 0.50 1 calc PR B -1
C66 C -0.1171(15) -0.0589(13) 0.5996(10) 0.086(5) Uani 0.50 1 d PU B -1
H66A H -0.2051 -0.0809 0.5650 0.129 Uiso 0.50 1 calc PR B -1
H66B H -0.0902 -0.0078 0.6511 0.129 Uiso 0.50 1 calc PR B -1
H66C H -0.1040 -0.1119 0.6197 0.129 Uiso 0.50 1 calc PR B -1
H1 H 0.634(5) -0.037(4) 0.541(3) 0.063(17) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O2 Al1 O1 94.46(12) . .
O2 Al1 O3 165.26(14) . .
O1 Al1 O3 95.09(13) . .
O2 Al1 O3 91.59(13) . 2_656
O1 Al1 O3 101.90(13) . 2_656
O3 Al1 O3 75.47(15) . 2_656
O2 Al1 N1 96.32(14) . .
O1 Al1 N1 86.41(13) . .
O3 Al1 N1 95.46(14) . .
O3 Al1 N1 168.08(14) 2_656 .
O2 Al1 N2 85.87(13) . .
O1 Al1 N2 160.59(14) . .
O3 Al1 N2 88.82(13) . .
O3 Al1 N2 97.49(13) 2_656 .
N1 Al1 N2 74.28(13) . .
O2 Al1 Al1 128.87(11) . 2_656
O1 Al1 Al1 100.76(11) . 2_656
O3 Al1 Al1 37.84(9) . 2_656
O3 Al1 Al1 37.63(9) 2_656 2_656
N1 Al1 Al1 132.85(12) . 2_656
N2 Al1 Al1 93.99(11) . 2_656
C1 O1 Al1 128.5(3) . .
C12 O2 Al1 126.3(3) . .
Al1 O3 Al1 104.53(14) . 2_656
Al1 O3 H1 118(4) . .
Al1 O3 H1 129(4) 2_656 .
C7 N1 C8 118.2(4) . .
C7 N1 Al1 120.9(3) . .
C8 N1 Al1 118.4(3) . .
C10 N2 C9 121.1(3) . .
C10 N2 Al1 125.2(3) . .
C9 N2 Al1 112.5(2) . .
O1 C1 C6 121.4(4) . .
O1 C1 C2 121.6(4) . .
C6 C1 C2 116.9(4) . .
C3 C2 C1 117.3(4) . .
C3 C2 C17 121.8(4) . .
C1 C2 C17 120.8(4) . .
C2 C3 C4 125.4(4) . .
C2 C3 H3A 117.3 . .
C4 C3 H3A 117.3 . .
C5 C4 C3 116.4(4) . .
C5 C4 C21 123.7(4) . .
C3 C4 C21 119.8(4) . .
C4 C5 C6 121.8(4) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
C5 C6 C1 121.1(4) . .
C5 C6 C7 117.7(4) . .
C1 C6 C7 120.5(4) . .
N1 C7 C6 124.5(4) . .
N1 C7 H7A 117.7 . .
C6 C7 H7A 117.7 . .
N1 C8 C9 107.5(3) . .
N1 C8 H8A 110.2 . .
C9 C8 H8A 110.2 . .
N1 C8 H8B 110.2 . .
C9 C8 H8B 110.2 . .
H8A C8 H8B 108.5 . .
N2 C9 C8 105.3(3) . .
N2 C9 H9A 110.7 . .
C8 C9 H9A 110.7 . .
N2 C9 H9B 110.7 . .
C8 C9 H9B 110.7 . .
H9A C9 H9B 108.8 . .
N2 C10 C11 123.3(4) . .
N2 C10 H10A 118.4 . .
C11 C10 H10A 118.4 . .
C16 C11 C12 121.6(4) . .
C16 C11 C10 118.6(4) . .
C12 C11 C10 119.5(3) . .
O2 C12 C13 121.2(3) . .
O2 C12 C11 121.3(4) . .
C13 C12 C11 117.5(3) . .
C14 C13 C12 117.6(4) . .
C14 C13 C29 121.4(4) . .
C12 C13 C29 121.1(3) . .
C15 C14 C13 125.3(4) . .
C15 C14 H14A 117.3 . .
C13 C14 H14A 117.3 . .
C16 C15 C14 116.4(4) . .
C16 C15 C25 122.0(4) . .
C14 C15 C25 121.6(4) . .
C15 C16 C11 121.5(4) . .
C15 C16 H16A 119.2 . .
C11 C16 H16A 119.2 . .
C18 C17 C19 107.6(4) . .
C18 C17 C2 111.0(4) . .
C19 C17 C2 112.3(4) . .
C18 C17 C20 110.2(4) . .
C19 C17 C20 106.4(4) . .
C2 C17 C20 109.2(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C21 C23 111.0(5) . .
C24 C21 C22 107.8(5) . .
C23 C21 C22 106.5(5) . .
C24 C21 C4 109.1(4) . .
C23 C21 C4 112.7(4) . .
C22 C21 C4 109.6(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C26 111.5(5) . .
C27 C25 C15 110.4(4) . .
C26 C25 C15 112.3(4) . .
C27 C25 C28 107.6(5) . .
C26 C25 C28 104.5(5) . .
C15 C25 C28 110.3(4) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C13 C29 C36 110.2(3) . .
C13 C29 C30 112.2(3) . .
C36 C29 C30 107.1(4) . .
C13 C29 C37 111.0(4) . .
C36 C29 C37 109.3(3) . .
C30 C29 C37 106.9(4) . .
C31 C30 C29 111.1(4) . .
C31 C30 H30A 109.4 . .
C29 C30 H30A 109.4 . .
C31 C30 H30B 109.4 . .
C29 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C38 C31 C32 109.9(5) . .
C38 C31 C30 110.5(5) . .
C32 C31 C30 109.8(5) . .
C38 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
C30 C31 H31A 108.9 . .
C31 C32 C33 109.1(4) . .
C31 C32 H32A 109.9 . .
C33 C32 H32A 109.9 . .
C31 C32 H32B 109.9 . .
C33 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
C34 C33 C37 109.2(4) . .
C34 C33 C32 108.6(5) . .
C37 C33 C32 110.4(4) . .
C34 C33 H33A 109.5 . .
C37 C33 H33A 109.5 . .
C32 C33 H33A 109.5 . .
C35 C34 C33 109.9(4) . .
C35 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
C35 C34 H34B 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C34 C35 C38 110.4(5) . .
C34 C35 C36 110.0(4) . .
C38 C35 C36 108.7(4) . .
C34 C35 H35A 109.2 . .
C38 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C35 C36 C29 110.4(4) . .
C35 C36 H36A 109.6 . .
C29 C36 H36A 109.6 . .
C35 C36 H36B 109.6 . .
C29 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C33 C37 C29 110.6(4) . .
C33 C37 H37A 109.5 . .
C29 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
C29 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C31 C38 C35 108.3(5) . .
C31 C38 H38A 110.0 . .
C35 C38 H38A 110.0 . .
C31 C38 H38B 110.0 . .
C35 C38 H38B 110.0 . .
H38A C38 H38B 108.4 . .
C45 C39 C40 118.5(9) . .
C45 C39 C44 121.5(9) . .
C40 C39 C44 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 H44A 120.0 . .
C39 C44 H44A 120.0 . .
C39 C45 H45A 109.5 . .
C39 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C39 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C52 C46 C47 122.7(12) . .
C52 C46 C51 116.9(12) . .
C47 C46 C51 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47A 120.0 . .
C48 C47 H47A 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48A 120.0 . .
C47 C48 H48A 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 H49A 120.0 . .
C50 C49 H49A 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 H50A 120.0 . .
C49 C50 H50A 120.0 . .
C50 C51 C46 120.0 . .
C50 C51 H51A 120.0 . .
C46 C51 H51A 120.0 . .
C46 C52 H52A 109.5 . .
C46 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C46 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 C58 120.0 . .
C54 C53 C59 117.3(11) . .
C58 C53 C59 122.7(11) . .
C53 C54 C55 120.0 . .
C53 C54 C59 31.5(6) . .
C55 C54 C59 151.5(7) . .
C53 C54 H54A 120.0 . .
C55 C54 H54A 120.0 . .
C59 C54 H54A 88.5 . .
C56 C55 C54 120.0 . .
C56 C55 H55A 120.0 . .
C54 C55 H55A 120.0 . .
C57 C56 C55 120.0 . .
C57 C56 H56A 120.0 . .
C55 C56 H56A 120.0 . .
C56 C57 C58 120.0 . .
C56 C57 H57A 120.0 . .
C58 C57 H57A 120.0 . .
C57 C58 C53 120.0 . .
C57 C58 H58A 120.0 . .
C53 C58 H58A 120.0 . .
C53 C59 C54 31.2(5) . .
C53 C59 H59A 109.5 . .
C54 C59 H59A 78.4 . .
C53 C59 H59B 109.5 . .
C54 C59 H59B 124.6 . .
H59A C59 H59B 109.5 . .
C53 C59 H59C 109.5 . .
C54 C59 H59C 119.2 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61 C60 C65 120.0 . .
C61 C60 C66 117.9(10) . .
C65 C60 C66 122.1(10) . .
C60 C61 C62 120.0 . .
C60 C61 H61A 120.0 . .
C62 C61 H61A 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 H62A 120.0 . .
C61 C62 H62A 120.0 . .
C64 C63 C62 120.0 . .
C64 C63 H63A 120.0 . .
C62 C63 H63A 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 H64A 120.0 . .
C63 C64 H64A 120.0 . .
C64 C65 C60 120.0 . .
C64 C65 H65A 120.0 . .
C60 C65 H65A 120.0 . .
C60 C66 H66A 109.5 . .
C60 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C60 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2 1.845(3) .
Al1 O1 1.850(3) .
Al1 O3 1.878(3) .
Al1 O3 1.887(3) 2_656
Al1 N1 2.033(4) .
Al1 N2 2.043(3) .
Al1 Al1 2.978(3) 2_656
O1 C1 1.314(5) .
O2 C12 1.328(5) .
O3 Al1 1.887(3) 2_656
O3 H1 0.82(5) .
N1 C7 1.275(5) .
N1 C8 1.487(5) .
N2 C10 1.276(5) .
N2 C9 1.466(5) .
C1 C6 1.421(6) .
C1 C2 1.442(5) .
C2 C3 1.380(6) .
C2 C17 1.534(6) .
C3 C4 1.396(6) .
C3 H3A 0.9300 .
C4 C5 1.366(6) .
C4 C21 1.542(6) .
C5 C6 1.400(6) .
C5 H5A 0.9300 .
C6 C7 1.436(5) .
C7 H7A 0.9300 .
C8 C9 1.534(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.454(6) .
C10 H10A 0.9300 .
C11 C16 1.393(6) .
C11 C12 1.430(5) .
C12 C13 1.424(6) .
C13 C14 1.391(5) .
C13 C29 1.528(6) .
C14 C15 1.399(6) .
C14 H14A 0.9300 .
C15 C16 1.378(6) .
C15 C25 1.534(6) .
C16 H16A 0.9300 .
C17 C18 1.530(6) .
C17 C19 1.526(5) .
C17 C20 1.537(6) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C24 1.513(7) .
C21 C23 1.513(8) .
C21 C22 1.537(7) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.486(8) .
C25 C26 1.501(7) .
C25 C28 1.550(8) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C36 1.548(6) .
C29 C30 1.549(6) .
C29 C37 1.547(6) .
C30 C31 1.530(6) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C38 1.511(8) .
C31 C32 1.512(8) .
C31 H31A 0.9800 .
C32 C33 1.536(7) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.532(7) .
C33 C37 1.532(6) .
C33 H33A 0.9800 .
C34 C35 1.506(8) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C38 1.545(7) .
C35 C36 1.539(6) .
C35 H35A 0.9800 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C45 1.388(15) .
C39 C40 1.3900 .
C39 C44 1.3900 .
C40 C41 1.3900 .
C40 H40A 0.9300 .
C41 C42 1.3900 .
C41 H41A 0.9300 .
C42 C43 1.3900 .
C42 H42A 0.9300 .
C43 C44 1.3900 .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C52 1.377(10) .
C46 C47 1.3900 .
C46 C51 1.3900 .
C47 C48 1.3900 .
C47 H47A 0.9300 .
C48 C49 1.3900 .
C48 H48A 0.9300 .
C49 C50 1.3900 .
C49 H49A 0.9300 .
C50 C51 1.3900 .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.3900 .
C53 C58 1.3900 .
C53 C59 1.405(10) .
C54 C55 1.3900 .
C54 C59 2.387(11) .
C54 H54A 0.9300 .
C55 C56 1.3900 .
C55 H55A 0.9300 .
C56 C57 1.3900 .
C56 H56A 0.9300 .
C57 C58 1.3900 .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 C61 1.3900 .
C60 C65 1.3900 .
C60 C66 1.494(14) .
C61 C62 1.3900 .
C61 H61A 0.9300 .
C62 C63 1.3900 .
C62 H62A 0.9300 .
C63 C64 1.3900 .
C63 H63A 0.9300 .
C64 C65 1.3900 .
C64 H64A 0.9300 .
C65 H65A 0.9300 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
