#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063431.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_4063431
loop_
_publ_author_name
'Lee, Junseong'
'Kim, So Han'
'Lee, Kang Mun'
'Hwang, Kyu Young'
'Kim, Hyoseok'
'Huh, Jung Oh'
'Kim, Da Jung'
'Lee, Yoon Sup'
'Do, Youngkyu'
'Kim, Youngjo'
_publ_section_title
;
 Synthesis, Structures, Photoluminescent Behaviors, and DFT Studies of
 Novel Aluminum Complexes Containing Phenoxybenzotriazole Derivatives
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              347
_journal_paper_doi               10.1021/om9007423
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C50 H61 Al N6 O3'
_chemical_formula_weight         821.03
_chemical_name_systematic        ?
_space_group_IT_number           2
_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
_audit_update_record
;
2008-06-21 # Formateed by publCIF
;
_cell_angle_alpha                102.212(2)
_cell_angle_beta                 104.375(2)
_cell_angle_gamma                93.132(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2879(4)
_cell_length_b                   12.6897(5)
_cell_length_c                   17.3676(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2340.18(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84871
_diffrn_reflns_theta_full        31.82
_diffrn_reflns_theta_max         31.82
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         15122
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          4.813
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0818P)²+1.1223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                9103
_reflns_number_total             15122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9007423_si_002.cif
_cod_data_source_block           complex_1
_cod_database_code               4063431
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 0.48344(4) 0.76085(4) 0.86816(3) 0.02242(12) Uani 1 1 d . A .
N1 N 0.65254(12) 0.80376(11) 0.85817(8) 0.0237(3) Uani 1 1 d . A .
N2 N 0.72636(12) 0.73559(11) 0.82915(9) 0.0259(3) Uani 1 1 d . . .
N3 N 0.83668(14) 0.78082(13) 0.83279(11) 0.0387(4) Uani 1 1 d . A .
N4 N 0.31334(12) 0.71904(11) 0.87669(8) 0.0243(3) Uani 1 1 d . A .
N5 N 0.20760(12) 0.73929(11) 0.82876(9) 0.0253(3) Uani 1 1 d . . .
N6 N 0.10622(13) 0.70771(13) 0.84679(10) 0.0323(3) Uani 1 1 d . A .
O1 O 0.49930(10) 0.62466(9) 0.83006(7) 0.0264(3) Uani 1 1 d . . .
O2 O 0.41905(10) 0.83496(10) 0.79692(7) 0.0277(3) Uani 1 1 d . . .
O3 O 0.52635(10) 0.81852(10) 0.97352(7) 0.0291(3) Uani 1 1 d . . .
C1 C 0.5708(6) 0.5697(7) 0.7880(7) 0.0210(18) Uani 0.662(5) 1 d PD A 1
C2 C 0.6852(8) 0.6210(6) 0.7917(6) 0.0263(19) Uani 0.662(5) 1 d PD A 1
C3 C 0.7661(6) 0.5705(5) 0.7485(5) 0.0333(16) Uani 0.662(5) 1 d PD A 1
H3 H 0.8408 0.6074 0.7506 0.040 Uiso 0.662(5) 1 calc PR A 1
C4 C 0.7316(4) 0.4651(4) 0.7031(3) 0.0346(9) Uani 0.662(5) 1 d PD A 1
C5 C 0.6155(4) 0.4158(5) 0.6986(3) 0.0297(11) Uani 0.662(5) 1 d PD A 1
H5 H 0.5904 0.3470 0.6645 0.036 Uiso 0.662(5) 1 calc PR A 1
C6 C 0.5346(7) 0.4619(7) 0.7413(6) 0.0295(19) Uani 0.662(5) 1 d PD A 1
C7 C 0.8143(4) 0.4011(3) 0.6566(3) 0.0493(11) Uani 0.662(5) 1 d PD A 1
C8 C 0.7551(6) 0.3886(5) 0.5620(3) 0.0720(15) Uani 0.662(5) 1 d PD A 1
H8A H 0.7702 0.4563 0.5478 0.108 Uiso 0.662(5) 1 calc PR A 1
H8B H 0.6680 0.3685 0.5493 0.108 Uiso 0.662(5) 1 calc PR A 1
H8C H 0.7913 0.3334 0.5314 0.108 Uiso 0.662(5) 1 calc PR A 1
C9 C 0.9398(12) 0.4599(11) 0.6800(15) 0.315(14) Uani 0.662(5) 1 d PD A 1
H9A H 0.9358 0.5280 0.6642 0.472 Uiso 0.662(5) 1 calc PR A 1
H9B H 0.9914 0.4170 0.6527 0.472 Uiso 0.662(5) 1 calc PR A 1
H9C H 0.9734 0.4728 0.7380 0.472 Uiso 0.662(5) 1 calc PR A 1
C10 C 0.8202(4) 0.2860(3) 0.6727(3) 0.0617(13) Uani 0.662(5) 1 d PD A 1
H10A H 0.7399 0.2446 0.6480 0.074 Uiso 0.662(5) 1 calc PR A 1
H10B H 0.8782 0.2500 0.6463 0.074 Uiso 0.662(5) 1 calc PR A 1
C11 C 0.8568(4) 0.2852(4) 0.7593(3) 0.0688(14) Uani 0.662(5) 1 d PD A 1
H11A H 0.8079 0.3301 0.7876 0.103 Uiso 0.662(5) 1 calc PR A 1
H11B H 0.9422 0.3128 0.7819 0.103 Uiso 0.662(5) 1 calc PR A 1
H11C H 0.8445 0.2123 0.7654 0.103 Uiso 0.662(5) 1 calc PR A 1
C1A C 0.5804(16) 0.5811(14) 0.7916(15) 0.025(4) Uani 0.338(5) 1 d PD A 2
C2A C 0.6950(14) 0.6269(13) 0.7896(12) 0.028(4) Uani 0.338(5) 1 d PD A 2
C3A C 0.7811(14) 0.5595(10) 0.7667(9) 0.035(3) Uani 0.338(5) 1 d PD A 2
H3A H 0.8620 0.5893 0.7764 0.042 Uiso 0.338(5) 1 calc PR A 2
C4A C 0.7497(7) 0.4511(7) 0.7305(5) 0.0307(18) Uani 0.338(5) 1 d PD A 2
C5A C 0.6295(10) 0.4095(10) 0.7221(6) 0.035(2) Uani 0.338(5) 1 d PD A 2
H5A H 0.6067 0.3356 0.6998 0.042 Uiso 0.338(5) 1 calc PR A 2
C6A C 0.5395(10) 0.4737(13) 0.7460(12) 0.024(3) Uani 0.338(5) 1 d PDU A 2
C7A C 0.8453(7) 0.3833(6) 0.6992(4) 0.047(2) Uani 0.338(5) 1 d PD A 2
C8A C 0.9475(15) 0.3780(17) 0.7681(9) 0.150(7) Uani 0.338(5) 1 d PDU A 2
H8A1 H 1.0157 0.3531 0.7484 0.225 Uiso 0.338(5) 1 calc PR A 2
H8A2 H 0.9222 0.3285 0.7974 0.225 Uiso 0.338(5) 1 calc PR A 2
H8A3 H 0.9718 0.4488 0.8039 0.225 Uiso 0.338(5) 1 calc PR A 2
C9A C 0.9458(9) 0.4581(9) 0.6759(7) 0.061(3) Uani 0.338(5) 1 d PDU A 2
H9A1 H 1.0054 0.4968 0.7249 0.092 Uiso 0.338(5) 1 calc PR A 2
H9A2 H 0.9052 0.5090 0.6477 0.092 Uiso 0.338(5) 1 calc PR A 2
H9A3 H 0.9865 0.4129 0.6413 0.092 Uiso 0.338(5) 1 calc PR A 2
C10A C 0.7787(8) 0.3190(8) 0.6069(5) 0.071(3) Uani 0.338(5) 1 d PD A 2
H10C H 0.8217 0.2590 0.5877 0.086 Uiso 0.338(5) 1 calc PR A 2
H10D H 0.6931 0.2937 0.5997 0.086 Uiso 0.338(5) 1 calc PR A 2
C11A C 0.794(4) 0.419(3) 0.566(2) 0.34(3) Uani 0.338(5) 1 d PDU A 2
H11D H 0.8465 0.4776 0.6060 0.505 Uiso 0.338(5) 1 calc PR A 2
H11E H 0.7147 0.4416 0.5462 0.505 Uiso 0.338(5) 1 calc PR A 2
H11F H 0.8298 0.3965 0.5214 0.505 Uiso 0.338(5) 1 calc PR A 2
C12 C 0.40908(16) 0.40852(14) 0.73481(11) 0.0318(4) Uani 1 1 d . . .
C13 C 0.4054(2) 0.3844(2) 0.81668(14) 0.0532(6) Uani 1 1 d . A .
H13A H 0.4282 0.4503 0.8586 0.080 Uiso 1 1 calc R . .
H13B H 0.4620 0.3330 0.8296 0.080 Uiso 1 1 calc R . .
H13C H 0.3237 0.3549 0.8133 0.080 Uiso 1 1 calc R . .
C14 C 0.3816(2) 0.29919(16) 0.67116(15) 0.0473(5) Uani 1 1 d . A .
H14A H 0.4414 0.2519 0.6880 0.071 Uiso 1 1 calc R . .
H14B H 0.3854 0.3112 0.6190 0.071 Uiso 1 1 calc R . .
H14C H 0.3008 0.2663 0.6668 0.071 Uiso 1 1 calc R . .
C15 C 0.30429(18) 0.47749(17) 0.70879(15) 0.0453(5) Uani 1 1 d . A .
H15A H 0.2266 0.4320 0.6945 0.054 Uiso 1 1 calc R . .
H15B H 0.3050 0.5351 0.7556 0.054 Uiso 1 1 calc R . .
C16 C 0.3088(3) 0.5279(2) 0.63848(18) 0.0723(9) Uani 1 1 d . . .
H16A H 0.3106 0.4722 0.5919 0.108 Uiso 1 1 calc R A .
H16B H 0.3815 0.5787 0.6535 0.108 Uiso 1 1 calc R . .
H16C H 0.2373 0.5650 0.6251 0.108 Uiso 1 1 calc R . .
C17 C 0.72149(15) 0.90201(14) 0.88320(10) 0.0262(3) Uani 1 1 d . . .
C18 C 0.69384(18) 1.00480(15) 0.91865(12) 0.0360(4) Uani 1 1 d . A .
H18 H 0.6189 1.0149 0.9307 0.043 Uiso 1 1 calc R . .
C19 C 0.7843(2) 1.08933(16) 0.93433(14) 0.0437(5) Uani 1 1 d . . .
H19 H 0.7691 1.1590 0.9566 0.052 Uiso 1 1 calc R A .
C20 C 0.8993(2) 1.07469(18) 0.91798(15) 0.0479(5) Uani 1 1 d . A .
H20 H 0.9575 1.1348 0.9303 0.058 Uiso 1 1 calc R . .
C21 C 0.9279(2) 0.97570(18) 0.88489(15) 0.0481(6) Uani 1 1 d . . .
H21 H 1.0041 0.9665 0.8745 0.058 Uiso 1 1 calc R A .
C22 C 0.83564(16) 0.88714(15) 0.86704(12) 0.0336(4) Uani 1 1 d . A .
C31 C 0.3101(9) 0.8347(14) 0.7486(9) 0.023(3) Uani 0.555(6) 1 d PD A 1
C32 C 0.2011(8) 0.7921(11) 0.7603(7) 0.038(3) Uani 0.555(6) 1 d PD A 1
C33 C 0.0831(7) 0.8048(5) 0.7181(4) 0.0287(13) Uani 0.555(6) 1 d PD A 1
H33 H 0.0148 0.7798 0.7328 0.034 Uiso 0.555(6) 1 calc PR A 1
C34 C 0.0690(4) 0.8551(5) 0.6542(3) 0.0347(10) Uani 0.555(6) 1 d PD A 1
C35 C 0.1759(6) 0.8929(5) 0.6371(4) 0.0354(14) Uani 0.555(6) 1 d PD A 1
H35 H 0.1667 0.9245 0.5926 0.043 Uiso 0.555(6) 1 calc PR A 1
C36 C 0.2955(9) 0.8868(10) 0.6817(7) 0.0257(19) Uani 0.555(6) 1 d PD A 1
C37 C -0.0591(4) 0.8759(4) 0.6062(3) 0.0492(13) Uani 0.555(6) 1 d PD A 1
C38 C -0.1602(5) 0.8332(7) 0.6315(4) 0.086(3) Uani 0.555(6) 1 d PD A 1
H38A H -0.1593 0.7563 0.6256 0.129 Uiso 0.555(6) 1 calc PR A 1
H38B H -0.2363 0.8474 0.5981 0.129 Uiso 0.555(6) 1 calc PR A 1
H38C H -0.1524 0.8674 0.6877 0.129 Uiso 0.555(6) 1 calc PR A 1
C39 C -0.0672(15) 1.0030(11) 0.6255(8) 0.079(4) Uani 0.555(6) 1 d PD A 1
H39A H -0.0574 1.0296 0.6829 0.118 Uiso 0.555(6) 1 calc PR A 1
H39B H -0.1460 1.0174 0.5956 0.118 Uiso 0.555(6) 1 calc PR A 1
H39C H -0.0033 1.0388 0.6095 0.118 Uiso 0.555(6) 1 calc PR A 1
C40 C -0.0700(4) 0.8364(5) 0.5118(3) 0.0643(17) Uani 0.555(6) 1 d PD A 1
H40A H 0.0013 0.8645 0.4976 0.077 Uiso 0.555(6) 1 calc PR A 1
H40B H -0.1441 0.8561 0.4786 0.077 Uiso 0.555(6) 1 calc PR A 1
C41 C -0.0758(15) 0.7066(13) 0.5036(10) 0.257(13) Uani 0.555(6) 1 d PD A 1
H41A H -0.1021 0.6888 0.5483 0.386 Uiso 0.555(6) 1 calc PR A 1
H41B H 0.0043 0.6841 0.5048 0.386 Uiso 0.555(6) 1 calc PR A 1
H41C H -0.1332 0.6698 0.4530 0.386 Uiso 0.555(6) 1 calc PR A 1
C31A C 0.3038(11) 0.8290(17) 0.7444(12) 0.030(5) Uani 0.445(6) 1 d PD A 2
C32A C 0.2007(6) 0.7845(11) 0.7622(7) 0.020(3) Uani 0.445(6) 1 d PD A 2
C33A C 0.0833(8) 0.7723(6) 0.7042(5) 0.0281(16) Uani 0.445(6) 1 d PD A 2
H33A H 0.0156 0.7368 0.7134 0.034 Uiso 0.445(6) 1 calc PR A 2
C34A C 0.0686(5) 0.8124(4) 0.6349(3) 0.0278(11) Uani 0.445(6) 1 d PD A 2
C35A C 0.1745(7) 0.8579(6) 0.6200(5) 0.0300(15) Uani 0.445(6) 1 d PD A 2
H35A H 0.1652 0.8856 0.5737 0.036 Uiso 0.445(6) 1 calc PR A 2
C36A C 0.2922(12) 0.8640(12) 0.6708(9) 0.026(2) Uani 0.445(6) 1 d PD A 2
C37A C -0.0584(3) 0.8071(4) 0.5755(2) 0.0274(11) Uani 0.445(6) 1 d PD A 2
C38A C -0.0607(7) 0.7314(9) 0.4927(4) 0.054(2) Uani 0.445(6) 1 d PD A 2
H38D H -0.0008 0.7612 0.4701 0.081 Uiso 0.445(6) 1 calc PR A 2
H38E H -0.1411 0.7250 0.4558 0.081 Uiso 0.445(6) 1 calc PR A 2
H38F H -0.0417 0.6611 0.5008 0.081 Uiso 0.445(6) 1 calc PR A 2
C39A C -0.1628(6) 0.7591(9) 0.6060(5) 0.075(3) Uani 0.445(6) 1 d PD A 2
H39D H -0.2412 0.7654 0.5709 0.113 Uiso 0.445(6) 1 calc PR A 2
H39E H -0.1572 0.7983 0.6608 0.113 Uiso 0.445(6) 1 calc PR A 2
H39F H -0.1548 0.6840 0.6053 0.113 Uiso 0.445(6) 1 calc PR A 2
C40A C -0.0867(6) 0.9209(6) 0.5644(5) 0.081(3) Uani 0.445(6) 1 d PD A 2
H40C H -0.1643 0.9148 0.5234 0.098 Uiso 0.445(6) 1 calc PR A 2
H40D H -0.0229 0.9523 0.5448 0.098 Uiso 0.445(6) 1 calc PR A 2
C41A C -0.094(2) 0.9974(16) 0.6454(11) 0.101(8) Uani 0.445(6) 1 d PD A 2
H41D H -0.0128 1.0194 0.6810 0.151 Uiso 0.445(6) 1 calc PR A 2
H41E H -0.1427 0.9597 0.6715 0.151 Uiso 0.445(6) 1 calc PR A 2
H41F H -0.1317 1.0603 0.6336 0.151 Uiso 0.445(6) 1 calc PR A 2
C42 C 0.40726(18) 0.92280(18) 0.65508(13) 0.0386(4) Uani 1 1 d . . .
C43 C 0.4934(2) 0.8334(2) 0.64347(15) 0.0511(6) Uani 1 1 d . A .
H43A H 0.4508 0.7742 0.5991 0.077 Uiso 1 1 calc R . .
H43B H 0.5178 0.8080 0.6927 0.077 Uiso 1 1 calc R . .
H43C H 0.5651 0.8627 0.6314 0.077 Uiso 1 1 calc R . .
C44 C 0.3698(2) 0.9591(2) 0.57412(16) 0.0587(7) Uani 1 1 d . A .
H44A H 0.3252 0.8989 0.5313 0.088 Uiso 1 1 calc R . .
H44B H 0.4423 0.9843 0.5608 0.088 Uiso 1 1 calc R . .
H44C H 0.3187 1.0168 0.5797 0.088 Uiso 1 1 calc R . .
C45 C 0.4725(2) 1.02186(18) 0.72425(15) 0.0445(5) Uani 1 1 d . A .
H45A H 0.4170 1.0775 0.7264 0.053 Uiso 1 1 calc R . .
H45B H 0.4885 1.0002 0.7759 0.053 Uiso 1 1 calc R . .
C46 C 0.5928(3) 1.0708(3) 0.7156(2) 0.0732(8) Uani 1 1 d . . .
H46A H 0.5785 1.0920 0.6645 0.110 Uiso 1 1 calc R A .
H46B H 0.6507 1.0181 0.7172 0.110 Uiso 1 1 calc R . .
H46C H 0.6253 1.1333 0.7597 0.110 Uiso 1 1 calc R . .
C47 C 0.27653(15) 0.67008(13) 0.93052(10) 0.0257(3) Uani 1 1 d . . .
C48 C 0.34445(17) 0.63192(16) 0.99693(11) 0.0334(4) Uani 1 1 d . A .
H48 H 0.4298 0.6350 1.0096 0.040 Uiso 1 1 calc R . .
C49 C 0.27805(19) 0.59019(17) 1.04167(12) 0.0386(4) Uani 1 1 d . . .
H49 H 0.3197 0.5638 1.0857 0.046 Uiso 1 1 calc R A .
C50 C 0.14806(19) 0.58555(17) 1.02345(13) 0.0409(5) Uani 1 1 d . A .
H50 H 0.1073 0.5572 1.0563 0.049 Uiso 1 1 calc R . .
C51 C 0.08090(18) 0.62154(17) 0.95915(13) 0.0399(5) Uani 1 1 d . . .
H51 H -0.0044 0.6183 0.9473 0.048 Uiso 1 1 calc R A .
C52 C 0.14769(16) 0.66391(14) 0.91162(11) 0.0292(4) Uani 1 1 d . A .
C61 C 0.63222(15) 0.81781(14) 1.03075(10) 0.0263(3) Uani 1 1 d . A .
C62 C 0.69972(16) 0.72940(15) 1.02662(11) 0.0303(4) Uani 1 1 d . . .
H62 H 0.6729 0.6690 0.9832 0.036 Uiso 1 1 calc R A .
C63 C 0.80727(17) 0.73091(16) 1.08721(12) 0.0362(4) Uani 1 1 d . A .
H63 H 0.8524 0.6717 1.0838 0.043 Uiso 1 1 calc R . .
C64 C 0.84760(17) 0.81985(17) 1.15256(12) 0.0398(5) Uani 1 1 d . . .
H64 H 0.9194 0.8205 1.1931 0.048 Uiso 1 1 calc R A .
C65 C 0.78055(18) 0.90747(17) 1.15714(13) 0.0404(5) Uani 1 1 d . A .
H65 H 0.8071 0.9672 1.2012 0.048 Uiso 1 1 calc R . .
C66 C 0.67377(16) 0.90743(16) 1.09669(11) 0.0336(4) Uani 1 1 d . . .
H66 H 0.6297 0.9673 1.1001 0.040 Uiso 1 1 calc R A .
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'
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'
Al Al 0.0645 0.0514 '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 Al1 O1 117.18(6) . . ?
O2 Al1 O3 121.81(6) . . ?
O1 Al1 O3 120.99(6) . . ?
O2 Al1 N4 89.04(6) . . ?
O1 Al1 N4 90.70(6) . . ?
O3 Al1 N4 88.69(6) . . ?
O2 Al1 N1 90.08(6) . . ?
O1 Al1 N1 89.60(6) . . ?
O3 Al1 N1 91.87(6) . . ?
N4 Al1 N1 179.11(6) . . ?
N2 N1 C17 104.27(13) . . ?
N2 N1 Al1 125.59(10) . . ?
C17 N1 Al1 129.98(12) . . ?
N3 N2 N1 115.25(14) . . ?
N3 N2 C2A 117.6(7) . . ?
N1 N2 C2A 126.8(7) . . ?
N3 N2 C2 122.4(3) . . ?
N1 N2 C2 122.3(3) . . ?
C2A N2 C2 5.1(11) . . ?
N2 N3 C22 103.93(15) . . ?
N5 N4 C47 104.11(13) . . ?
N5 N4 Al1 125.37(11) . . ?
C47 N4 Al1 130.48(11) . . ?
N6 N5 N4 115.29(14) . . ?
N6 N5 C32A 120.5(3) . . ?
N4 N5 C32A 124.2(3) . . ?
N6 N5 C32 120.7(4) . . ?
N4 N5 C32 124.0(4) . . ?
C32A N5 C32 2.5(11) . . ?
N5 N6 C52 103.95(14) . . ?
C1A O1 C1 7.1(10) . . ?
C1A O1 Al1 130.1(8) . . ?
C1 O1 Al1 136.8(4) . . ?
C31 O2 C31A 3.0(18) . . ?
C31 O2 Al1 135.5(5) . . ?
C31A O2 Al1 133.6(6) . . ?
C61 O3 Al1 130.18(11) . . ?
O1 C1 C2 118.5(6) . . ?
O1 C1 C6 122.4(7) . . ?
C2 C1 C6 119.2(6) . . ?
C1 C2 C3 122.6(6) . . ?
C1 C2 N2 124.2(6) . . ?
C3 C2 N2 112.6(6) . . ?
C4 C3 C2 118.4(6) . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 C7 122.8(4) . . ?
C5 C4 C7 119.0(4) . . ?
C6 C5 C4 124.9(5) . . ?
C5 C6 C1 116.5(6) . . ?
C5 C6 C12 124.4(6) . . ?
C1 C6 C12 118.9(6) . . ?
C9 C7 C4 110.6(5) . . ?
C9 C7 C10 110.3(9) . . ?
C4 C7 C10 110.9(3) . . ?
C9 C7 C8 109.2(11) . . ?
C4 C7 C8 107.9(4) . . ?
C10 C7 C8 107.8(4) . . ?
C11 C10 C7 113.7(4) . . ?
O1 C1A C2A 129.7(13) . . ?
O1 C1A C6A 112.8(13) . . ?
C2A C1A C6A 117.5(13) . . ?
N2 C2A C1A 115.4(12) . . ?
N2 C2A C3A 122.8(12) . . ?
C1A C2A C3A 120.0(14) . . ?
C4A C3A C2A 122.1(12) . . ?
C3A C4A C5A 116.5(9) . . ?
C3A C4A C7A 119.8(9) . . ?
C5A C4A C7A 123.7(8) . . ?
C4A C5A C6A 123.5(10) . . ?
C1A C6A C5A 117.3(11) . . ?
C1A C6A C12 126.0(10) . . ?
C5A C6A C12 115.3(11) . . ?
C8A C7A C4A 109.6(7) . . ?
C8A C7A C10A 140.8(8) . . ?
C4A C7A C10A 106.7(6) . . ?
C8A C7A C9A 84.2(12) . . ?
C4A C7A C9A 111.6(7) . . ?
C10A C7A C9A 95.8(7) . . ?
C11A C10A C7A 96.2(15) . . ?
C6 C12 C13 109.8(4) . . ?
C6 C12 C14 110.1(3) . . ?
C13 C12 C14 107.30(17) . . ?
C6 C12 C15 113.4(4) . . ?
C13 C12 C15 108.77(19) . . ?
C14 C12 C15 107.34(15) . . ?
C6 C12 C6A 4.6(7) . . ?
C13 C12 C6A 108.3(7) . . ?
C14 C12 C6A 114.6(5) . . ?
C15 C12 C6A 110.4(6) . . ?
C16 C15 C12 116.2(2) . . ?
N1 C17 C22 107.52(15) . . ?
N1 C17 C18 130.83(17) . . ?
C22 C17 C18 121.65(16) . . ?
C19 C18 C17 115.92(19) . . ?
C18 C19 C20 122.6(2) . . ?
C21 C20 C19 122.13(19) . . ?
C20 C21 C22 116.5(2) . . ?
N3 C22 C17 109.03(15) . . ?
N3 C22 C21 129.76(18) . . ?
C17 C22 C21 121.20(18) . . ?
O2 C31 C32 124.0(8) . . ?
O2 C31 C36 120.4(7) . . ?
C32 C31 C36 115.4(9) . . ?
C33 C32 C31 125.6(9) . . ?
C33 C32 N5 115.0(8) . . ?
C31 C32 N5 119.0(7) . . ?
C34 C33 C32 118.7(7) . . ?
C33 C34 C35 117.3(5) . . ?
C33 C34 C37 121.8(5) . . ?
C35 C34 C37 120.8(5) . . ?
C36 C35 C34 124.9(7) . . ?
C35 C36 C31 117.7(9) . . ?
C35 C36 C42 121.5(8) . . ?
C31 C36 C42 120.5(7) . . ?
C38 C37 C34 114.3(4) . . ?
C38 C37 C40 114.2(4) . . ?
C34 C37 C40 108.2(4) . . ?
C38 C37 C39 103.4(8) . . ?
C34 C37 C39 108.4(6) . . ?
C40 C37 C39 107.8(6) . . ?
C37 C40 C41 99.8(7) . . ?
O2 C31A C32A 120.0(10) . . ?
O2 C31A C36A 119.3(10) . . ?
C32A C31A C36A 120.6(11) . . ?
N5 C32A C31A 123.3(7) . . ?
N5 C32A C33A 117.2(7) . . ?
C31A C32A C33A 119.1(10) . . ?
C34A C33A C32A 121.1(8) . . ?
C33A C34A C35A 117.7(6) . . ?
C33A C34A C37A 121.5(6) . . ?
C35A C34A C37A 120.8(6) . . ?
C36A C35A C34A 123.6(9) . . ?
C35A C36A C31A 117.5(11) . . ?
C35A C36A C42 121.9(10) . . ?
C31A C36A C42 120.0(9) . . ?
C34A C37A C40A 110.8(4) . . ?
C34A C37A C38A 108.8(4) . . ?
C40A C37A C38A 110.4(6) . . ?
C34A C37A C39A 112.1(4) . . ?
C40A C37A C39A 107.7(5) . . ?
C38A C37A C39A 107.1(6) . . ?
C37A C40A C41A 112.1(9) . . ?
C36 C42 C44 112.0(4) . . ?
C36 C42 C45 103.7(5) . . ?
C44 C42 C45 108.91(19) . . ?
C36 C42 C43 113.4(5) . . ?
C44 C42 C43 107.09(19) . . ?
C45 C42 C43 111.72(18) . . ?
C36 C42 C36A 11.2(10) . . ?
C44 C42 C36A 110.2(5) . . ?
C45 C42 C36A 114.1(6) . . ?
C43 C42 C36A 104.5(6) . . ?
C46 C45 C42 114.9(2) . . ?
N4 C47 C52 107.44(15) . . ?
N4 C47 C48 131.30(16) . . ?
C52 C47 C48 121.23(17) . . ?
C49 C48 C47 116.37(17) . . ?
C48 C49 C50 122.45(18) . . ?
C51 C50 C49 121.92(19) . . ?
C50 C51 C52 116.51(18) . . ?
N6 C52 C47 109.21(16) . . ?
N6 C52 C51 129.22(17) . . ?
C47 C52 C51 121.51(17) . . ?
O3 C61 C62 121.84(15) . . ?
O3 C61 C66 119.22(16) . . ?
C62 C61 C66 118.94(16) . . ?
C61 C62 C63 120.26(17) . . ?
C64 C63 C62 120.48(18) . . ?
C65 C64 C63 119.46(17) . . ?
C64 C65 C66 120.63(18) . . ?
C65 C66 C61 120.24(18) . . ?
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
Al1 O2 1.7504(12) . ?
Al1 O1 1.7509(13) . ?
Al1 O3 1.7531(13) . ?
Al1 N4 2.0134(15) . ?
Al1 N1 2.0151(15) . ?
N1 N2 1.3414(19) . ?
N1 C17 1.359(2) . ?
N2 N3 1.324(2) . ?
N2 C2A 1.388(15) . ?
N2 C2 1.460(7) . ?
N3 C22 1.356(2) . ?
N4 N5 1.3470(18) . ?
N4 C47 1.357(2) . ?
N5 N6 1.322(2) . ?
N5 C32A 1.384(11) . ?
N5 C32 1.472(11) . ?
N6 C52 1.352(2) . ?
O1 C1A 1.339(17) . ?
O1 C1 1.346(8) . ?
O2 C31 1.305(11) . ?
O2 C31A 1.379(13) . ?
O3 C61 1.3532(19) . ?
C1 C2 1.394(7) . ?
C1 C6 1.415(7) . ?
C2 C3 1.418(7) . ?
C3 C4 1.380(6) . ?
C4 C5 1.398(6) . ?
C4 C7 1.537(5) . ?
C5 C6 1.391(7) . ?
C6 C12 1.505(8) . ?
C7 C9 1.483(9) . ?
C7 C10 1.547(6) . ?
C7 C8 1.583(7) . ?
C10 C11 1.460(6) . ?
C1A C2A 1.399(13) . ?
C1A C6A 1.412(12) . ?
C2A C3A 1.405(12) . ?
C3A C4A 1.372(12) . ?
C4A C5A 1.390(11) . ?
C4A C7A 1.548(9) . ?
C5A C6A 1.423(12) . ?
C6A C12 1.596(12) . ?
C7A C8A 1.458(13) . ?
C7A C10A 1.606(9) . ?
C7A C9A 1.620(11) . ?
C10A C11A 1.596(19) . ?
C12 C13 1.526(3) . ?
C12 C14 1.542(3) . ?
C12 C15 1.544(3) . ?
C15 C16 1.504(4) . ?
C17 C22 1.399(3) . ?
C17 C18 1.406(3) . ?
C18 C19 1.373(3) . ?
C19 C20 1.410(3) . ?
C20 C21 1.358(3) . ?
C21 C22 1.417(3) . ?
C31 C32 1.395(9) . ?
C31 C36 1.435(9) . ?
C32 C33 1.388(9) . ?
C33 C34 1.374(7) . ?
C34 C35 1.397(7) . ?
C34 C37 1.546(5) . ?
C35 C36 1.394(9) . ?
C36 C42 1.526(12) . ?
C37 C38 1.439(8) . ?
C37 C40 1.581(6) . ?
C37 C39 1.589(13) . ?
C40 C41 1.619(17) . ?
C31A C32A 1.396(11) . ?
C31A C36A 1.419(11) . ?
C32A C33A 1.430(8) . ?
C33A C34A 1.380(9) . ?
C34A C35A 1.403(9) . ?
C34A C37A 1.532(6) . ?
C35A C36A 1.388(11) . ?
C36A C42 1.573(14) . ?
C37A C40A 1.537(8) . ?
C37A C38A 1.545(8) . ?
C37A C39A 1.552(8) . ?
C40A C41A 1.555(17) . ?
C42 C44 1.539(3) . ?
C42 C45 1.545(3) . ?
C42 C43 1.547(3) . ?
C45 C46 1.517(3) . ?
C47 C52 1.403(2) . ?
C47 C48 1.411(2) . ?
C48 C49 1.366(3) . ?
C49 C50 1.417(3) . ?
C50 C51 1.365(3) . ?
C51 C52 1.411(3) . ?
C61 C62 1.390(3) . ?
C61 C66 1.396(2) . ?
C62 C63 1.392(2) . ?
C63 C64 1.384(3) . ?
C64 C65 1.378(3) . ?
C65 C66 1.388(3) . ?
