#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302454.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_4302454
loop_
_publ_author_name
'Jocelyn Alcántara-García'
'Vojtech Jancik'
'Joaquín Barroso'
'Sandra Hidalgo-Bonilla'
'Raymundo Cea-Olivares'
'Rubén A. Toscano'
'Mónica Moya-Cabrera'
_publ_section_title
;
Coordination Diversity of Aluminum Centers Molded by Triazole Based
Chalcogen Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5874
_journal_page_last               5883
_journal_paper_doi               10.1021/ic900166u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C56 H52 Al2 N6 P4 S4, C7 H8'
_chemical_formula_sum            'C63 H60 Al2 N6 P4 S4'
_chemical_formula_weight         1207.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.329(4)
_cell_length_b                   17.450(3)
_cell_length_c                   17.352(3)
_cell_measurement_reflns_used    8082
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.32
_cell_volume                     6155.5(19)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50062
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.9169
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
'Flack H D (1983), 5431 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         11286
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0412
_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)+(0.0468P)²+0.2713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                10285
_reflns_number_total             11286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900166u_si_005.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302454
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.00997(4) 0.50227(4) 0.87425(5) 0.02344(16) Uani 1 1 d . . .
S1 S 0.07835(4) 0.50392(4) 0.82727(5) 0.03060(18) Uani 1 1 d . . .
N1 N 0.00558(11) 0.65608(12) 0.86296(14) 0.0228(5) Uani 1 1 d . . .
Al1 Al 0.10343(4) 0.64737(5) 0.86837(5) 0.02424(19) Uani 1 1 d . . .
C1 C -0.04009(13) 0.59995(15) 0.87443(16) 0.0208(6) Uani 1 1 d . . .
C2 C -0.10098(13) 0.63643(15) 0.87732(16) 0.0219(6) Uani 1 1 d . . .
P2 P -0.18549(4) 0.60328(4) 0.88754(4) 0.02265(16) Uani 1 1 d . . .
S2 S -0.19495(4) 0.50735(4) 0.94274(5) 0.03140(18) Uani 1 1 d . . .
Al2 Al -0.00864(4) 0.82836(5) 0.80444(5) 0.02287(19) Uani 1 1 d . . .
N2 N -0.02653(11) 0.72280(13) 0.85875(14) 0.0235(5) Uani 1 1 d . . .
P3 P 0.10386(4) 0.97722(4) 0.80767(4) 0.02344(16) Uani 1 1 d . . .
S3 S 0.04201(4) 0.95018(4) 0.72489(5) 0.03014(18) Uani 1 1 d . . .
N3 N -0.09059(11) 0.71228(13) 0.86684(14) 0.0242(5) Uani 1 1 d . . .
C3 C -0.00896(15) 0.46775(17) 0.97224(18) 0.0276(7) Uani 1 1 d . . .
S4 S 0.26394(5) 0.99762(4) 0.95522(6) 0.0395(2) Uani 1 1 d . . .
P4 P 0.26216(4) 0.89586(4) 0.91029(5) 0.02634(18) Uani 1 1 d . . .
N4 N 0.08167(11) 0.82925(12) 0.84845(13) 0.0211(5) Uani 1 1 d . . .
C4 C -0.04355(16) 0.50325(18) 1.03141(19) 0.0320(7) Uani 1 1 d . . .
H4A H -0.0691 0.5477 1.0210 0.038 Uiso 1 1 calc R . .
N5 N 0.10745(11) 0.76903(13) 0.88630(14) 0.0246(5) Uani 1 1 d . . .
C5 C -0.04091(17) 0.4741(2) 1.1051(2) 0.0393(8) Uani 1 1 d . . .
H5A H -0.0647 0.4984 1.1454 0.047 Uiso 1 1 calc R . .
N6 N 0.16641(11) 0.78544(13) 0.91317(15) 0.0271(5) Uani 1 1 d . . .
C6 C -0.00391(18) 0.4098(2) 1.1205(2) 0.0430(9) Uani 1 1 d . . .
H6A H -0.0032 0.3890 1.1711 0.052 Uiso 1 1 calc R . .
C7 C 0.0321(2) 0.3754(2) 1.0625(2) 0.0507(10) Uani 1 1 d . . .
H7A H 0.0584 0.3318 1.0736 0.061 Uiso 1 1 calc R . .
C8 C 0.02993(18) 0.40436(19) 0.9887(2) 0.0422(9) Uani 1 1 d . . .
H8A H 0.0550 0.3809 0.9490 0.051 Uiso 1 1 calc R . .
C9 C -0.06433(15) 0.44589(16) 0.81537(18) 0.0284(6) Uani 1 1 d . . .
C10 C -0.08729(16) 0.47674(19) 0.74664(19) 0.0346(8) Uani 1 1 d . . .
H10A H -0.0793 0.5292 0.7352 0.042 Uiso 1 1 calc R . .
C11 C -0.12158(18) 0.4320(2) 0.6949(2) 0.0456(9) Uani 1 1 d . . .
H11A H -0.1383 0.4538 0.6487 0.055 Uiso 1 1 calc R . .
C12 C -0.1315(2) 0.3552(2) 0.7109(2) 0.0532(10) Uani 1 1 d . . .
H12A H -0.1540 0.3238 0.6747 0.064 Uiso 1 1 calc R . .
C13 C -0.1091(2) 0.3241(2) 0.7784(2) 0.0562(11) Uani 1 1 d . . .
H13A H -0.1168 0.2714 0.7891 0.067 Uiso 1 1 calc R . .
C14 C -0.07550(18) 0.36883(19) 0.8311(2) 0.0424(8) Uani 1 1 d . . .
H14A H -0.0601 0.3470 0.8779 0.051 Uiso 1 1 calc R . .
C15 C -0.22818(14) 0.68397(17) 0.93132(17) 0.0272(7) Uani 1 1 d . . .
C16 C -0.29512(15) 0.69130(19) 0.9164(2) 0.0347(7) Uani 1 1 d . . .
H16A H -0.3165 0.6561 0.8830 0.042 Uiso 1 1 calc R . .
C17 C -0.33053(17) 0.7501(2) 0.9505(2) 0.0436(9) Uani 1 1 d . . .
H17A H -0.3762 0.7552 0.9402 0.052 Uiso 1 1 calc R . .
C18 C -0.29989(18) 0.80118(19) 0.9991(2) 0.0406(9) Uani 1 1 d . . .
H18A H -0.3243 0.8419 1.0214 0.049 Uiso 1 1 calc R . .
C19 C -0.23425(18) 0.79345(19) 1.0153(2) 0.0408(8) Uani 1 1 d . . .
H19A H -0.2134 0.8284 1.0494 0.049 Uiso 1 1 calc R . .
C20 C -0.19799(16) 0.73450(18) 0.98198(18) 0.0332(7) Uani 1 1 d . . .
H20A H -0.1526 0.7289 0.9939 0.040 Uiso 1 1 calc R . .
C21 C -0.21462(14) 0.59966(17) 0.78862(17) 0.0268(7) Uani 1 1 d . . .
C22 C -0.19894(16) 0.65806(19) 0.73710(19) 0.0366(8) Uani 1 1 d . . .
H22A H -0.1747 0.7014 0.7542 0.044 Uiso 1 1 calc R . .
C23 C -0.2188(2) 0.6527(2) 0.6609(2) 0.0541(11) Uani 1 1 d . . .
H23A H -0.2067 0.6915 0.6252 0.065 Uiso 1 1 calc R . .
C24 C -0.2559(2) 0.5914(2) 0.6370(2) 0.0562(11) Uani 1 1 d . . .
H24A H -0.2698 0.5883 0.5848 0.067 Uiso 1 1 calc R . .
C25 C -0.2729(2) 0.5349(2) 0.6877(2) 0.0541(11) Uani 1 1 d . . .
H25A H -0.2991 0.4931 0.6708 0.065 Uiso 1 1 calc R . .
C26 C -0.25205(17) 0.5379(2) 0.7641(2) 0.0390(8) Uani 1 1 d . . .
H26A H -0.2634 0.4981 0.7990 0.047 Uiso 1 1 calc R . .
C27 C 0.15257(17) 0.65921(18) 0.77164(19) 0.0366(8) Uani 1 1 d . . .
H27A H 0.1428 0.7094 0.7490 0.055 Uiso 1 1 calc R . .
H27B H 0.1396 0.6188 0.7355 0.055 Uiso 1 1 calc R . .
H27C H 0.1998 0.6553 0.7821 0.055 Uiso 1 1 calc R . .
C28 C 0.13404(16) 0.61699(18) 0.97048(18) 0.0336(7) Uani 1 1 d . . .
H28A H 0.1468 0.6627 0.9997 0.050 Uiso 1 1 calc R . .
H28B H 0.1721 0.5828 0.9653 0.050 Uiso 1 1 calc R . .
H28C H 0.0986 0.5902 0.9977 0.050 Uiso 1 1 calc R . .
C29 C 0.12649(14) 0.88688(15) 0.85261(16) 0.0228(6) Uani 1 1 d . . .
C30 C 0.18044(14) 0.85828(15) 0.89354(16) 0.0237(6) Uani 1 1 d . . .
C31 C 0.17466(14) 1.02799(16) 0.77150(17) 0.0247(6) Uani 1 1 d . . .
C32 C 0.20004(14) 1.09123(16) 0.81102(18) 0.0281(6) Uani 1 1 d . . .
H32A H 0.1813 1.1070 0.8586 0.034 Uiso 1 1 calc R . .
C33 C 0.25268(17) 1.13042(19) 0.7801(2) 0.0382(8) Uani 1 1 d . . .
H33A H 0.2703 1.1732 0.8070 0.046 Uiso 1 1 calc R . .
C34 C 0.27994(17) 1.1088(2) 0.7113(2) 0.0408(9) Uani 1 1 d . . .
H34A H 0.3163 1.1363 0.6909 0.049 Uiso 1 1 calc R . .
C35 C 0.25442(18) 1.04667(19) 0.6715(2) 0.0383(8) Uani 1 1 d . . .
H35A H 0.2731 1.0320 0.6235 0.046 Uiso 1 1 calc R . .
C36 C 0.20187(16) 1.00601(17) 0.70141(19) 0.0321(7) Uani 1 1 d . . .
H36A H 0.1845 0.9633 0.6742 0.039 Uiso 1 1 calc R . .
C37 C 0.06850(14) 1.03446(16) 0.88393(19) 0.0287(7) Uani 1 1 d . . .
C38 C 0.03039(17) 1.09737(19) 0.8630(2) 0.0455(9) Uani 1 1 d . . .
H38A H 0.0253 1.1108 0.8103 0.055 Uiso 1 1 calc R . .
C39 C -0.00022(18) 1.1404(2) 0.9201(3) 0.0621(13) Uani 1 1 d . . .
H39A H -0.0267 1.1831 0.9062 0.075 Uiso 1 1 calc R . .
C40 C 0.0075(2) 1.1217(3) 0.9966(3) 0.0659(14) Uani 1 1 d . . .
H40A H -0.0136 1.1513 1.0353 0.079 Uiso 1 1 calc R . .
C41 C 0.0456(2) 1.0606(3) 1.0167(3) 0.0617(12) Uani 1 1 d . . .
H41A H 0.0509 1.0481 1.0696 0.074 Uiso 1 1 calc R . .
C42 C 0.07664(19) 1.0165(2) 0.9611(2) 0.0442(9) Uani 1 1 d . . .
H42A H 0.1033 0.9743 0.9759 0.053 Uiso 1 1 calc R . .
C43 C 0.29970(14) 0.88617(17) 0.81558(18) 0.0295(7) Uani 1 1 d . . .
C44 C 0.35812(16) 0.9256(2) 0.8019(2) 0.0426(8) Uani 1 1 d . . .
H44A H 0.3765 0.9575 0.8407 0.051 Uiso 1 1 calc R . .
C45 C 0.38932(18) 0.9179(2) 0.7307(3) 0.0550(11) Uani 1 1 d . . .
H45A H 0.4296 0.9440 0.7216 0.066 Uiso 1 1 calc R . .
C46 C 0.36306(18) 0.8739(2) 0.6747(2) 0.0482(9) Uani 1 1 d . . .
H46A H 0.3848 0.8696 0.6264 0.058 Uiso 1 1 calc R . .
C47 C 0.30475(16) 0.83511(19) 0.6869(2) 0.0378(8) Uani 1 1 d . . .
H47A H 0.2861 0.8048 0.6470 0.045 Uiso 1 1 calc R . .
C48 C 0.27358(15) 0.84075(17) 0.75773(19) 0.0315(7) Uani 1 1 d . . .
H48A H 0.2340 0.8132 0.7667 0.038 Uiso 1 1 calc R . .
C49 C 0.30140(14) 0.82392(17) 0.97064(18) 0.0267(7) Uani 1 1 d . . .
C50 C 0.32719(15) 0.8473(2) 1.04046(19) 0.0346(8) Uani 1 1 d . . .
H50A H 0.3241 0.8996 1.0553 0.041 Uiso 1 1 calc R . .
C51 C 0.35751(17) 0.7950(2) 1.0890(2) 0.0415(8) Uani 1 1 d . . .
H51A H 0.3749 0.8112 1.1371 0.050 Uiso 1 1 calc R . .
C52 C 0.36227(17) 0.7196(2) 1.0669(2) 0.0428(9) Uani 1 1 d . . .
H52A H 0.3823 0.6834 1.1004 0.051 Uiso 1 1 calc R . .
C53 C 0.33804(17) 0.6960(2) 0.9962(2) 0.0442(9) Uani 1 1 d . . .
H53A H 0.3422 0.6439 0.9809 0.053 Uiso 1 1 calc R . .
C54 C 0.30772(16) 0.74813(18) 0.9477(2) 0.0373(8) Uani 1 1 d . . .
H54A H 0.2913 0.7321 0.8990 0.045 Uiso 1 1 calc R . .
C55 C -0.06881(15) 0.89210(16) 0.8636(2) 0.0333(7) Uani 1 1 d . . .
H55A H -0.0901 0.8610 0.9034 0.050 Uiso 1 1 calc R . .
H55B H -0.1023 0.9135 0.8292 0.050 Uiso 1 1 calc R . .
H55C H -0.0443 0.9339 0.8880 0.050 Uiso 1 1 calc R . .
C56 C -0.02546(17) 0.78340(19) 0.70217(18) 0.0338(7) Uani 1 1 d . . .
H56A H -0.0545 0.7389 0.7076 0.051 Uiso 1 1 calc R . .
H56B H 0.0163 0.7673 0.6790 0.051 Uiso 1 1 calc R . .
H56C H -0.0465 0.8217 0.6690 0.051 Uiso 1 1 calc R . .
C57 C 0.6011(10) 0.7043(9) 0.7355(10) 0.077(4) Uani 0.60(2) 1 d PDU A 1
H57A H 0.5821 0.6530 0.7400 0.116 Uiso 0.60(2) 1 calc PR A 1
H57B H 0.5936 0.7327 0.7834 0.116 Uiso 0.60(2) 1 calc PR A 1
H57C H 0.6485 0.7001 0.7262 0.116 Uiso 0.60(2) 1 calc PR A 1
C58 C 0.5695(10) 0.7459(8) 0.6698(10) 0.0482(16) Uani 0.60(2) 1 d PDU A 1
C59 C 0.5224(6) 0.7112(6) 0.6239(7) 0.0504(19) Uani 0.60(2) 1 d PDU A 1
H59A H 0.5089 0.6601 0.6343 0.060 Uiso 0.60(2) 1 calc PR A 1
C60 C 0.4952(5) 0.7504(8) 0.5635(6) 0.053(2) Uani 0.60(2) 1 d PDU A 1
H60A H 0.4627 0.7261 0.5326 0.064 Uiso 0.60(2) 1 calc PR A 1
C61 C 0.5142(5) 0.8246(8) 0.5464(6) 0.053(2) Uani 0.60(2) 1 d PDU A 1
H61A H 0.4940 0.8517 0.5052 0.064 Uiso 0.60(2) 1 calc PR A 1
C62 C 0.5628(6) 0.8590(6) 0.5902(7) 0.0556(19) Uani 0.60(2) 1 d PDU A 1
H62A H 0.5773 0.9094 0.5784 0.067 Uiso 0.60(2) 1 calc PR A 1
C63 C 0.5902(8) 0.8192(7) 0.6516(10) 0.0502(19) Uani 0.60(2) 1 d PDU A 1
H63A H 0.6237 0.8427 0.6816 0.060 Uiso 0.60(2) 1 calc PR A 1
C57A C 0.6100(13) 0.7217(11) 0.7525(11) 0.054(3) Uani 0.40(2) 1 d PDU A 2
H57D H 0.5979 0.6684 0.7634 0.081 Uiso 0.40(2) 1 calc PR A 2
H57E H 0.5968 0.7543 0.7958 0.081 Uiso 0.40(2) 1 calc PR A 2
H57F H 0.6577 0.7252 0.7452 0.081 Uiso 0.40(2) 1 calc PR A 2
C58A C 0.5757(16) 0.7479(12) 0.6805(15) 0.049(2) Uani 0.40(2) 1 d PDU A 2
C59A C 0.5334(10) 0.6984(10) 0.6423(11) 0.054(2) Uani 0.40(2) 1 d PDU A 2
H59B H 0.5268 0.6481 0.6617 0.064 Uiso 0.40(2) 1 calc PR A 2
C60A C 0.5012(8) 0.7213(11) 0.5771(10) 0.055(2) Uani 0.40(2) 1 d PDU A 2
H60B H 0.4738 0.6855 0.5511 0.066 Uiso 0.40(2) 1 calc PR A 2
C61A C 0.5069(8) 0.7942(12) 0.5478(9) 0.052(2) Uani 0.40(2) 1 d PDU A 2
H61B H 0.4840 0.8090 0.5024 0.063 Uiso 0.40(2) 1 calc PR A 2
C62A C 0.5469(10) 0.8451(10) 0.5866(11) 0.053(2) Uani 0.40(2) 1 d PDU A 2
H62B H 0.5516 0.8962 0.5684 0.063 Uiso 0.40(2) 1 calc PR A 2
C63A C 0.5805(13) 0.8216(11) 0.6522(15) 0.050(2) Uani 0.40(2) 1 d PDU A 2
H63B H 0.6076 0.8574 0.6785 0.060 Uiso 0.40(2) 1 calc PR A 2
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C9 P1 C3 111.08(14) . . ?
C9 P1 C1 107.95(13) . . ?
C3 P1 C1 108.45(14) . . ?
C9 P1 S1 109.43(10) . . ?
C3 P1 S1 112.59(11) . . ?
C1 P1 S1 107.15(9) . . ?
P1 S1 Al1 94.46(4) . . ?
N2 N1 C1 107.5(2) . . ?
N2 N1 Al1 123.73(17) . . ?
C1 N1 Al1 128.05(17) . . ?
C28 Al1 C27 129.96(15) . . ?
C28 Al1 N1 112.39(12) . . ?
C27 Al1 N1 117.29(13) . . ?
C28 Al1 N5 97.17(12) . . ?
C27 Al1 N5 90.03(12) . . ?
N1 Al1 N5 88.25(9) . . ?
C28 Al1 S1 92.81(10) . . ?
C27 Al1 S1 88.13(10) . . ?
N1 Al1 S1 82.40(7) . . ?
N5 Al1 S1 168.36(8) . . ?
N1 C1 C2 106.4(2) . . ?
N1 C1 P1 116.44(19) . . ?
C2 C1 P1 136.9(2) . . ?
N3 C2 C1 107.7(2) . . ?
N3 C2 P2 118.1(2) . . ?
C1 C2 P2 134.1(2) . . ?
C21 P2 C15 105.42(14) . . ?
C21 P2 C2 103.09(13) . . ?
C15 P2 C2 104.16(13) . . ?
C21 P2 S2 113.86(11) . . ?
C15 P2 S2 114.49(10) . . ?
C2 P2 S2 114.58(10) . . ?
C55 Al2 C56 126.42(15) . . ?
C55 Al2 N4 111.92(13) . . ?
C56 Al2 N4 120.61(12) . . ?
C55 Al2 N2 98.97(12) . . ?
C56 Al2 N2 91.42(12) . . ?
N4 Al2 N2 89.67(9) . . ?
C55 Al2 S3 93.36(10) . . ?
C56 Al2 S3 85.43(10) . . ?
N4 Al2 S3 80.81(7) . . ?
N2 Al2 S3 166.60(8) . . ?
N3 N2 N1 110.7(2) . . ?
N3 N2 Al2 109.85(17) . . ?
N1 N2 Al2 134.73(18) . . ?
C31 P3 C37 107.50(13) . . ?
C31 P3 C29 111.93(13) . . ?
C37 P3 C29 105.41(14) . . ?
C31 P3 S3 111.97(10) . . ?
C37 P3 S3 114.40(10) . . ?
C29 P3 S3 105.49(10) . . ?
P3 S3 Al2 93.36(4) . . ?
N2 N3 C2 107.7(2) . . ?
C8 C3 C4 119.4(3) . . ?
C8 C3 P1 117.8(2) . . ?
C4 C3 P1 122.8(2) . . ?
C30 P4 C49 104.19(13) . . ?
C30 P4 C43 101.91(13) . . ?
C49 P4 C43 105.77(13) . . ?
C30 P4 S4 114.42(10) . . ?
C49 P4 S4 113.09(11) . . ?
C43 P4 S4 116.11(11) . . ?
N5 N4 C29 106.9(2) . . ?
N5 N4 Al2 122.76(17) . . ?
C29 N4 Al2 130.18(19) . . ?
C5 C4 C3 120.1(3) . . ?
N6 N5 N4 110.9(2) . . ?
N6 N5 Al1 107.51(17) . . ?
N4 N5 Al1 133.36(18) . . ?
C6 C5 C4 120.1(3) . . ?
N5 N6 C30 108.0(2) . . ?
C5 C6 C7 120.2(3) . . ?
C8 C7 C6 120.1(3) . . ?
C7 C8 C3 120.1(3) . . ?
C10 C9 C14 119.3(3) . . ?
C10 C9 P1 118.8(2) . . ?
C14 C9 P1 121.2(3) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C12 119.5(4) . . ?
C13 C12 C11 120.5(3) . . ?
C12 C13 C14 120.4(4) . . ?
C13 C14 C9 119.7(3) . . ?
C20 C15 C16 119.5(3) . . ?
C20 C15 P2 123.0(2) . . ?
C16 C15 P2 117.4(2) . . ?
C17 C16 C15 119.8(3) . . ?
C18 C17 C16 120.4(3) . . ?
C19 C18 C17 120.2(3) . . ?
C18 C19 C20 120.2(3) . . ?
C15 C20 C19 119.9(3) . . ?
C26 C21 C22 119.8(3) . . ?
C26 C21 P2 119.8(2) . . ?
C22 C21 P2 120.4(2) . . ?
C23 C22 C21 119.8(3) . . ?
C24 C23 C22 120.1(4) . . ?
C25 C24 C23 120.4(4) . . ?
C24 C25 C26 120.6(4) . . ?
C21 C26 C25 119.3(3) . . ?
N4 C29 C30 106.8(2) . . ?
N4 C29 P3 116.7(2) . . ?
C30 C29 P3 136.5(2) . . ?
N6 C30 C29 107.4(2) . . ?
N6 C30 P4 119.7(2) . . ?
C29 C30 P4 132.2(2) . . ?
C36 C31 C32 120.0(3) . . ?
C36 C31 P3 119.1(2) . . ?
C32 C31 P3 120.8(2) . . ?
C33 C32 C31 119.1(3) . . ?
C34 C33 C32 121.1(3) . . ?
C33 C34 C35 119.9(3) . . ?
C36 C35 C34 120.1(3) . . ?
C35 C36 C31 119.6(3) . . ?
C42 C37 C38 119.8(3) . . ?
C42 C37 P3 122.4(2) . . ?
C38 C37 P3 117.8(3) . . ?
C39 C38 C37 119.3(4) . . ?
C40 C39 C38 120.5(4) . . ?
C41 C40 C39 119.9(4) . . ?
C40 C41 C42 121.0(4) . . ?
C41 C42 C37 119.5(4) . . ?
C48 C43 C44 119.1(3) . . ?
C48 C43 P4 123.1(2) . . ?
C44 C43 P4 117.8(2) . . ?
C43 C44 C45 119.4(3) . . ?
C46 C45 C44 120.8(3) . . ?
C45 C46 C47 120.5(4) . . ?
C46 C47 C48 119.6(3) . . ?
C43 C48 C47 120.5(3) . . ?
C50 C49 C54 119.9(3) . . ?
C50 C49 P4 117.8(2) . . ?
C54 C49 P4 122.2(2) . . ?
C49 C50 C51 120.4(3) . . ?
C52 C51 C50 119.6(3) . . ?
C51 C52 C53 120.4(3) . . ?
C54 C53 C52 120.1(3) . . ?
C53 C54 C49 119.6(3) . . ?
C63 C58 C59 118.9(8) . . ?
C63 C58 C57 119.4(9) . . ?
C59 C58 C57 121.6(8) . . ?
C60 C59 C58 120.0(7) . . ?
C59 C60 C61 121.3(7) . . ?
C62 C61 C60 119.2(7) . . ?
C61 C62 C63 119.4(8) . . ?
C58 C63 C62 121.1(9) . . ?
C63A C58A C59A 117.0(12) . . ?
C63A C58A C57A 123.2(13) . . ?
C59A C58A C57A 119.7(11) . . ?
C60A C59A C58A 120.7(11) . . ?
C59A C60A C61A 122.5(11) . . ?
C60A C61A C62A 117.7(10) . . ?
C61A C62A C63A 119.9(12) . . ?
C58A C63A C62A 122.2(13) . . ?
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
P1 C9 1.798(3) . ?
P1 C3 1.804(3) . ?
P1 C1 1.811(3) . ?
P1 S1 1.9719(11) . ?
S1 Al1 2.6521(12) . ?
N1 N2 1.337(3) . ?
N1 C1 1.364(3) . ?
N1 Al1 1.997(2) . ?
Al1 C28 1.951(3) . ?
Al1 C27 1.964(3) . ?
Al1 N5 2.147(2) . ?
C1 C2 1.393(4) . ?
C2 N3 1.353(3) . ?
C2 P2 1.822(3) . ?
P2 C21 1.817(3) . ?
P2 C15 1.820(3) . ?
P2 S2 1.9383(10) . ?
Al2 C55 1.946(3) . ?
Al2 C56 1.970(3) . ?
Al2 N4 1.988(2) . ?
Al2 N2 2.101(2) . ?
Al2 S3 2.7357(12) . ?
N2 N3 1.323(3) . ?
P3 C31 1.803(3) . ?
P3 C37 1.807(3) . ?
P3 C29 1.818(3) . ?
P3 S3 1.9664(11) . ?
C3 C8 1.389(4) . ?
C3 C4 1.390(4) . ?
S4 P4 1.9398(11) . ?
P4 C30 1.809(3) . ?
P4 C49 1.819(3) . ?
P4 C43 1.820(3) . ?
N4 N5 1.346(3) . ?
N4 C29 1.359(3) . ?
C4 C5 1.377(5) . ?
N5 N6 1.318(3) . ?
C5 C6 1.377(5) . ?
N6 C30 1.346(3) . ?
C6 C7 1.382(5) . ?
C7 C8 1.378(5) . ?
C9 C10 1.389(4) . ?
C9 C14 1.391(4) . ?
C10 C11 1.379(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.369(6) . ?
C13 C14 1.384(5) . ?
C15 C20 1.388(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.386(5) . ?
C17 C18 1.376(5) . ?
C18 C19 1.370(5) . ?
C19 C20 1.391(4) . ?
C21 C26 1.386(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.385(5) . ?
C23 C24 1.373(5) . ?
C24 C25 1.367(5) . ?
C25 C26 1.391(5) . ?
C29 C30 1.399(4) . ?
C31 C36 1.390(4) . ?
C31 C32 1.398(4) . ?
C32 C33 1.379(4) . ?
C33 C34 1.369(5) . ?
C34 C35 1.387(5) . ?
C35 C36 1.384(5) . ?
C37 C42 1.386(5) . ?
C37 C38 1.392(4) . ?
C38 C39 1.391(5) . ?
C39 C40 1.374(7) . ?
C40 C41 1.363(6) . ?
C41 C42 1.385(5) . ?
C43 C48 1.385(4) . ?
C43 C44 1.393(4) . ?
C44 C45 1.394(5) . ?
C45 C46 1.349(6) . ?
C46 C47 1.381(5) . ?
C47 C48 1.386(5) . ?
C49 C50 1.382(4) . ?
C49 C54 1.387(4) . ?
C50 C51 1.386(5) . ?
C51 C52 1.374(5) . ?
C52 C53 1.386(5) . ?
C53 C54 1.384(5) . ?
C57 C58 1.497(10) . ?
C58 C63 1.383(9) . ?
C58 C59 1.386(9) . ?
C59 C60 1.368(9) . ?
C60 C61 1.384(8) . ?
C61 C62 1.383(9) . ?
C62 C63 1.388(9) . ?
C57A C58A 1.502(12) . ?
C58A C63A 1.379(11) . ?
C58A C59A 1.388(11) . ?
C59A C60A 1.367(11) . ?
C60A C61A 1.375(11) . ?
C61A C62A 1.381(11) . ?
C62A C63A 1.390(12) . ?
