#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302457.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_4302457
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
'C30.48 H33.45 Al2 Cl0.52 N3 O2 P2, C30.33 H33 Al2 Cl0.67 N3 O2 P2'
_chemical_formula_sum            'C60.81 H66.44 Al4 Cl1.19 N6 O4 P4'
_chemical_formula_weight         1219.23
_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                   18.963(3)
_cell_length_b                   18.529(2)
_cell_length_c                   17.960(2)
_cell_measurement_reflns_used    7205
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.15
_cell_volume                     6310.5(14)
_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      100(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24992
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.8700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 2007'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2550
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10366
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                8352
_reflns_number_total             10366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900166u_si_008.cif
_cod_data_source_block           Compound10
_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               4302457
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
Al1 Al 0.87403(6) 0.12303(7) 0.41933(8) 0.0228(3) Uani 1 1 d . . .
Al3 Al 0.62040(6) 0.63015(7) 0.90415(8) 0.0210(3) Uani 1 1 d . . .
P1 P 0.74969(6) 0.01676(6) 0.39436(7) 0.0210(3) Uani 1 1 d . . .
P2 P 0.74197(5) 0.21605(6) 0.37881(7) 0.0224(3) Uani 1 1 d . . .
P3 P 0.66205(5) 0.73540(6) 0.77279(7) 0.0206(3) Uani 1 1 d . . .
P4 P 0.67192(5) 0.52839(6) 0.77501(7) 0.0218(3) Uani 1 1 d . . .
O1 O 0.82527(14) 0.03830(15) 0.40963(18) 0.0274(8) Uani 1 1 d . . .
O2 O 0.81349(14) 0.18249(15) 0.36683(18) 0.0264(7) Uani 1 1 d . . .
O3 O 0.66026(15) 0.70272(16) 0.84977(17) 0.0271(7) Uani 1 1 d . . .
O4 O 0.65807(15) 0.55422(16) 0.85374(17) 0.0263(7) Uani 1 1 d . . .
N1 N 0.63501(17) 0.05891(19) 0.4777(2) 0.0243(9) Uani 1 1 d . . .
N2 N 0.60160(16) 0.11931(18) 0.4963(2) 0.0256(9) Uani 1 1 d D A .
N3 N 0.63146(18) 0.1785(2) 0.4680(2) 0.0254(9) Uani 1 1 d . . .
N4 N 0.61381(17) 0.68717(19) 0.6382(2) 0.0220(8) Uani 1 1 d . . .
N5 N 0.60380(17) 0.62535(18) 0.60260(19) 0.0231(9) Uani 1 1 d D B .
N6 N 0.62101(18) 0.5673(2) 0.6421(2) 0.0238(8) Uani 1 1 d . . .
Al2 Al 0.52696(7) 0.12959(8) 0.57137(9) 0.0328(4) Uani 1 1 d D . .
C31 C 0.4767(2) 0.21915(18) 0.5440(3) 0.0358(6) Uani 1 1 d D A .
H31A H 0.5102 0.2594 0.5428 0.054 Uiso 1 1 calc R . .
H31B H 0.4399 0.2291 0.5809 0.054 Uiso 1 1 calc R . .
H31C H 0.4552 0.2134 0.4948 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.46081(10) 0.03800(12) 0.55553(15) 0.0358(6) Uani 0.516(6) 1 d PD A 1
C30 C 0.47065(15) 0.0407(3) 0.5529(4) 0.0358(6) Uani 0.484(6) 1 d PD A 2
H30A H 0.5005 -0.0019 0.5603 0.054 Uiso 0.484(6) 1 calc PR A 2
H30B H 0.4529 0.0412 0.5016 0.054 Uiso 0.484(6) 1 calc PR A 2
H30C H 0.4308 0.0390 0.5876 0.054 Uiso 0.484(6) 1 calc PR A 2
C29 C 0.5784(2) 0.1299(2) 0.6646(2) 0.0358(6) Uani 1 1 d D A .
H29A H 0.6263 0.1479 0.6561 0.054 Uiso 1 1 calc R . .
H29B H 0.5805 0.0808 0.6845 0.054 Uiso 1 1 calc R . .
H29C H 0.5543 0.1614 0.7003 0.054 Uiso 1 1 calc R . .
Al4 Al 0.56030(7) 0.60602(7) 0.50314(8) 0.0236(3) Uani 1 1 d D . .
C60 C 0.4996(2) 0.52371(19) 0.5235(3) 0.0312(12) Uani 1 1 d D B .
H60A H 0.5283 0.4832 0.5412 0.047 Uiso 1 1 calc R . .
H60B H 0.4749 0.5097 0.4778 0.047 Uiso 1 1 calc R . .
H60C H 0.4651 0.5368 0.5618 0.047 Uiso 1 1 calc R . .
C62 C 0.63832(19) 0.5927(2) 0.4339(3) 0.0322(12) Uani 1 1 d D B .
H62A H 0.6666 0.5510 0.4494 0.048 Uiso 1 1 calc R . .
H62B H 0.6679 0.6360 0.4336 0.048 Uiso 1 1 calc R . .
H62C H 0.6197 0.5843 0.3837 0.048 Uiso 1 1 calc R . .
Cl2 Cl 0.50219(8) 0.70332(8) 0.48159(9) 0.0268(6) Uani 0.670(7) 1 d PD B 1
C61 C 0.5084(3) 0.6989(3) 0.4893(3) 0.0268(6) Uani 0.330(7) 1 d PD B 2
H61A H 0.5224 0.7330 0.5282 0.040 Uiso 0.330(7) 1 calc PR B 2
H61B H 0.4575 0.6900 0.4925 0.040 Uiso 0.330(7) 1 calc PR B 2
H61C H 0.5198 0.7192 0.4403 0.040 Uiso 0.330(7) 1 calc PR B 2
C1 C 0.6893(2) 0.0797(2) 0.4347(2) 0.0188(9) Uani 1 1 d . . .
C2 C 0.6868(2) 0.1547(2) 0.4280(3) 0.0231(10) Uani 1 1 d . . .
C3 C 0.7347(2) 0.0172(2) 0.2970(3) 0.0233(11) Uani 1 1 d . . .
C4 C 0.7887(2) -0.0049(3) 0.2489(3) 0.0324(12) Uani 1 1 d . . .
H4A H 0.8323 -0.0214 0.2687 0.039 Uiso 1 1 calc R . .
C5 C 0.7787(2) -0.0028(3) 0.1723(3) 0.0341(12) Uani 1 1 d . . .
H5A H 0.8154 -0.0186 0.1401 0.041 Uiso 1 1 calc R . .
C6 C 0.7162(2) 0.0219(3) 0.1425(3) 0.0388(13) Uani 1 1 d . . .
H6A H 0.7098 0.0237 0.0900 0.047 Uiso 1 1 calc R . .
C7 C 0.6630(2) 0.0440(3) 0.1899(3) 0.0383(13) Uani 1 1 d . . .
H7A H 0.6199 0.0613 0.1696 0.046 Uiso 1 1 calc R . .
C8 C 0.6715(2) 0.0414(3) 0.2667(3) 0.0327(12) Uani 1 1 d . . .
H8A H 0.6342 0.0561 0.2985 0.039 Uiso 1 1 calc R . .
C9 C 0.7332(2) -0.0692(2) 0.4349(3) 0.0243(10) Uani 1 1 d . . .
C10 C 0.7883(2) -0.1061(3) 0.4686(3) 0.0279(11) Uani 1 1 d . . .
H10A H 0.8344 -0.0860 0.4696 0.033 Uiso 1 1 calc R . .
C11 C 0.7752(2) -0.1730(3) 0.5008(3) 0.0383(13) Uani 1 1 d . . .
H11A H 0.8127 -0.1990 0.5234 0.046 Uiso 1 1 calc R . .
C12 C 0.7085(3) -0.2016(3) 0.5004(3) 0.0391(13) Uani 1 1 d . . .
H12A H 0.7001 -0.2473 0.5226 0.047 Uiso 1 1 calc R . .
C13 C 0.6540(3) -0.1647(3) 0.4683(4) 0.0466(15) Uani 1 1 d . . .
H13A H 0.6078 -0.1843 0.4696 0.056 Uiso 1 1 calc R . .
C14 C 0.6657(2) -0.0990(3) 0.4340(3) 0.0388(14) Uani 1 1 d . . .
H14A H 0.6281 -0.0744 0.4100 0.047 Uiso 1 1 calc R . .
C15 C 0.7010(2) 0.2365(2) 0.2921(3) 0.0250(11) Uani 1 1 d . . .
C16 C 0.6272(2) 0.2376(2) 0.2864(3) 0.0300(12) Uani 1 1 d . . .
H16A H 0.5988 0.2227 0.3271 0.036 Uiso 1 1 calc R . .
C17 C 0.5963(2) 0.2608(3) 0.2203(3) 0.0366(13) Uani 1 1 d . . .
H17A H 0.5464 0.2621 0.2161 0.044 Uiso 1 1 calc R . .
C18 C 0.6377(3) 0.2819(3) 0.1606(3) 0.0378(13) Uani 1 1 d . . .
H18A H 0.6163 0.2975 0.1156 0.045 Uiso 1 1 calc R . .
C19 C 0.7101(3) 0.2802(3) 0.1670(3) 0.0400(13) Uani 1 1 d . . .
H19A H 0.7385 0.2946 0.1260 0.048 Uiso 1 1 calc R . .
C20 C 0.7416(2) 0.2577(3) 0.2319(3) 0.0313(12) Uani 1 1 d . . .
H20A H 0.7916 0.2568 0.2356 0.038 Uiso 1 1 calc R . .
C21 C 0.7475(2) 0.2982(2) 0.4319(3) 0.0227(10) Uani 1 1 d . . .
C22 C 0.6872(2) 0.3342(2) 0.4554(3) 0.0263(11) Uani 1 1 d . . .
H22A H 0.6421 0.3143 0.4454 0.032 Uiso 1 1 calc R . .
C23 C 0.6925(2) 0.3983(2) 0.4930(3) 0.0304(11) Uani 1 1 d . . .
H23A H 0.6511 0.4228 0.5087 0.037 Uiso 1 1 calc R . .
C24 C 0.7582(3) 0.4276(2) 0.5081(3) 0.0359(12) Uani 1 1 d . . .
H24A H 0.7621 0.4716 0.5350 0.043 Uiso 1 1 calc R . .
C25 C 0.8180(2) 0.3919(3) 0.4837(3) 0.0366(13) Uani 1 1 d . . .
H25A H 0.8630 0.4123 0.4934 0.044 Uiso 1 1 calc R . .
C26 C 0.8136(2) 0.3275(2) 0.4455(3) 0.0320(12) Uani 1 1 d . . .
H26A H 0.8551 0.3036 0.4289 0.038 Uiso 1 1 calc R . .
C27 C 0.8697(3) 0.1514(3) 0.5227(3) 0.0416(14) Uani 1 1 d . . .
H27A H 0.8204 0.1590 0.5371 0.062 Uiso 1 1 calc R . .
H27B H 0.8962 0.1963 0.5297 0.062 Uiso 1 1 calc R . .
H27C H 0.8902 0.1133 0.5537 0.062 Uiso 1 1 calc R . .
C28 C 0.9644(2) 0.1139(2) 0.3697(3) 0.0308(12) Uani 1 1 d . . .
H28A H 0.9584 0.0867 0.3234 0.046 Uiso 1 1 calc R . .
H28B H 0.9975 0.0885 0.4023 0.046 Uiso 1 1 calc R . .
H28C H 0.9829 0.1621 0.3583 0.046 Uiso 1 1 calc R . .
C32 C 0.6388(2) 0.6686(2) 0.7054(2) 0.0210(10) Uani 1 1 d . . .
C33 C 0.6437(2) 0.5927(2) 0.7082(2) 0.0214(10) Uani 1 1 d . . .
C34 C 0.7498(2) 0.7657(2) 0.7559(2) 0.0201(9) Uani 1 1 d . . .
C35 C 0.8029(3) 0.7419(3) 0.8016(3) 0.0454(15) Uani 1 1 d . . .
H35A H 0.7928 0.7081 0.8399 0.054 Uiso 1 1 calc R . .
C36 C 0.8708(2) 0.7668(3) 0.7922(3) 0.0481(16) Uani 1 1 d . . .
H36A H 0.9071 0.7503 0.8244 0.058 Uiso 1 1 calc R . .
C37 C 0.8863(2) 0.8148(3) 0.7371(3) 0.0383(14) Uani 1 1 d . . .
H37A H 0.9334 0.8311 0.7305 0.046 Uiso 1 1 calc R . .
C38 C 0.8342(3) 0.8392(3) 0.6916(3) 0.0425(14) Uani 1 1 d . . .
H38A H 0.8448 0.8728 0.6532 0.051 Uiso 1 1 calc R . .
C39 C 0.7664(2) 0.8153(3) 0.7013(3) 0.0375(13) Uani 1 1 d . . .
H39A H 0.7301 0.8333 0.6698 0.045 Uiso 1 1 calc R . .
C40 C 0.6032(2) 0.8103(2) 0.7649(3) 0.0233(10) Uani 1 1 d . . .
C41 C 0.5836(2) 0.8404(3) 0.6962(3) 0.0288(11) Uani 1 1 d . . .
H41A H 0.5987 0.8188 0.6510 0.035 Uiso 1 1 calc R . .
C42 C 0.5421(2) 0.9020(3) 0.6950(3) 0.0359(13) Uani 1 1 d . . .
H42A H 0.5287 0.9226 0.6487 0.043 Uiso 1 1 calc R . .
C43 C 0.5201(2) 0.9334(3) 0.7607(3) 0.0388(14) Uani 1 1 d . . .
H43A H 0.4931 0.9766 0.7594 0.047 Uiso 1 1 calc R . .
C44 C 0.5371(3) 0.9023(3) 0.8288(3) 0.0410(14) Uani 1 1 d . . .
H44A H 0.5202 0.9228 0.8738 0.049 Uiso 1 1 calc R . .
C45 C 0.5790(3) 0.8410(3) 0.8302(3) 0.0360(13) Uani 1 1 d . . .
H45A H 0.5913 0.8199 0.8766 0.043 Uiso 1 1 calc R . .
C46 C 0.7626(2) 0.5113(2) 0.7580(3) 0.0240(10) Uani 1 1 d . . .
C47 C 0.8029(2) 0.5520(3) 0.7089(3) 0.0335(12) Uani 1 1 d . . .
H47A H 0.7820 0.5910 0.6825 0.040 Uiso 1 1 calc R . .
C48 C 0.8735(3) 0.5360(3) 0.6983(3) 0.0429(14) Uani 1 1 d . . .
H48A H 0.9011 0.5634 0.6643 0.051 Uiso 1 1 calc R . .
C49 C 0.9035(2) 0.4794(3) 0.7379(3) 0.0362(13) Uani 1 1 d . . .
H49A H 0.9519 0.4682 0.7308 0.043 Uiso 1 1 calc R . .
C50 C 0.8646(2) 0.4398(3) 0.7868(3) 0.0349(13) Uani 1 1 d . . .
H50A H 0.8861 0.4017 0.8137 0.042 Uiso 1 1 calc R . .
C51 C 0.7939(2) 0.4548(2) 0.7974(3) 0.0267(11) Uani 1 1 d . . .
H51A H 0.7668 0.4268 0.8312 0.032 Uiso 1 1 calc R . .
C52 C 0.6234(2) 0.4478(3) 0.7564(3) 0.0272(11) Uani 1 1 d . . .
C53 C 0.5691(3) 0.4286(3) 0.8032(3) 0.0371(13) Uani 1 1 d . . .
H53A H 0.5594 0.4561 0.8466 0.045 Uiso 1 1 calc R . .
C54 C 0.5286(3) 0.3681(3) 0.7859(3) 0.0529(17) Uani 1 1 d . . .
H54A H 0.4912 0.3539 0.8179 0.063 Uiso 1 1 calc R . .
C55 C 0.5427(3) 0.3291(3) 0.7228(3) 0.0408(13) Uani 1 1 d . . .
H55A H 0.5141 0.2886 0.7108 0.049 Uiso 1 1 calc R . .
C56 C 0.5973(2) 0.3475(3) 0.6768(3) 0.0348(12) Uani 1 1 d . . .
H56A H 0.6071 0.3196 0.6337 0.042 Uiso 1 1 calc R . .
C57 C 0.6379(2) 0.4069(3) 0.6935(3) 0.0287(11) Uani 1 1 d . . .
H57A H 0.6760 0.4199 0.6619 0.034 Uiso 1 1 calc R . .
C58 C 0.6589(2) 0.6280(2) 1.0042(3) 0.0272(11) Uani 1 1 d . . .
H58A H 0.7105 0.6301 1.0017 0.041 Uiso 1 1 calc R . .
H58B H 0.6445 0.5832 1.0289 0.041 Uiso 1 1 calc R . .
H58C H 0.6412 0.6694 1.0324 0.041 Uiso 1 1 calc R . .
C59 C 0.5198(2) 0.6347(3) 0.8828(3) 0.0349(12) Uani 1 1 d . . .
H59A H 0.5126 0.6386 0.8289 0.052 Uiso 1 1 calc R . .
H59B H 0.4993 0.6770 0.9075 0.052 Uiso 1 1 calc R . .
H59C H 0.4968 0.5909 0.9012 0.052 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 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 Al1 O2 98.55(14) . . ?
O1 Al1 C27 107.68(19) . . ?
O2 Al1 C27 107.5(2) . . ?
O1 Al1 C28 109.16(18) . . ?
O2 Al1 C28 111.47(18) . . ?
C27 Al1 C28 120.2(2) . . ?
O4 Al3 O3 98.09(15) . . ?
O4 Al3 C58 107.27(17) . . ?
O3 Al3 C58 110.79(17) . . ?
O4 Al3 C59 108.68(19) . . ?
O3 Al3 C59 105.56(18) . . ?
C58 Al3 C59 123.5(2) . . ?
O1 P1 C3 109.28(18) . . ?
O1 P1 C9 109.20(19) . . ?
C3 P1 C9 112.3(2) . . ?
O1 P1 C1 111.22(18) . . ?
C3 P1 C1 107.1(2) . . ?
C9 P1 C1 107.8(2) . . ?
O2 P2 C2 109.65(18) . . ?
O2 P2 C15 110.8(2) . . ?
C2 P2 C15 108.2(2) . . ?
O2 P2 C21 111.84(18) . . ?
C2 P2 C21 108.1(2) . . ?
C15 P2 C21 108.0(2) . . ?
O3 P3 C34 107.63(19) . . ?
O3 P3 C40 111.7(2) . . ?
C34 P3 C40 108.99(18) . . ?
O3 P3 C32 109.7(2) . . ?
C34 P3 C32 109.5(2) . . ?
C40 P3 C32 109.3(2) . . ?
O4 P4 C33 111.52(19) . . ?
O4 P4 C46 112.65(19) . . ?
C33 P4 C46 107.2(2) . . ?
O4 P4 C52 110.4(2) . . ?
C33 P4 C52 106.3(2) . . ?
C46 P4 C52 108.5(2) . . ?
P1 O1 Al1 136.23(19) . . ?
P2 O2 Al1 137.0(2) . . ?
P3 O3 Al3 142.6(2) . . ?
P4 O4 Al3 140.9(2) . . ?
N2 N1 C1 105.6(3) . . ?
N1 N2 N3 113.2(3) . . ?
N1 N2 Al2 126.7(3) . . ?
N3 N2 Al2 119.2(3) . . ?
N2 N3 C2 105.3(4) . . ?
N5 N4 C32 105.2(3) . . ?
N4 N5 N6 114.0(3) . . ?
N4 N5 Al4 130.1(2) . . ?
N6 N5 Al4 115.7(3) . . ?
N5 N6 C33 105.5(3) . . ?
C29 Al2 N2 103.35(19) . . ?
C29 Al2 C31 117.05(18) . . ?
N2 Al2 C31 104.95(19) . . ?
C29 Al2 C30 114.6(2) . . ?
N2 Al2 C30 101.04(17) . . ?
C31 Al2 C30 113.27(19) . . ?
C29 Al2 Cl1 114.50(15) . . ?
N2 Al2 Cl1 104.80(13) . . ?
C31 Al2 Cl1 110.64(14) . . ?
C30 Al2 Cl1 3.98(12) . . ?
C60 Al4 C62 118.00(17) . . ?
C60 Al4 C61 114.0(2) . . ?
C62 Al4 C61 113.8(2) . . ?
C60 Al4 N5 102.49(19) . . ?
C62 Al4 N5 106.25(19) . . ?
C61 Al4 N5 99.23(16) . . ?
C60 Al4 Cl2 112.86(14) . . ?
C62 Al4 Cl2 112.39(15) . . ?
C61 Al4 Cl2 3.61(14) . . ?
N5 Al4 Cl2 102.84(12) . . ?
N1 C1 C2 108.0(4) . . ?
N1 C1 P1 122.5(3) . . ?
C2 C1 P1 129.5(3) . . ?
N3 C2 C1 107.9(4) . . ?
N3 C2 P2 120.9(3) . . ?
C1 C2 P2 131.2(3) . . ?
C8 C3 C4 118.8(4) . . ?
C8 C3 P1 121.8(4) . . ?
C4 C3 P1 119.3(3) . . ?
C5 C4 C3 120.2(4) . . ?
C6 C5 C4 120.7(5) . . ?
C5 C6 C7 119.1(5) . . ?
C6 C7 C8 121.1(5) . . ?
C7 C8 C3 120.1(4) . . ?
C10 C9 C14 120.0(4) . . ?
C10 C9 P1 119.2(3) . . ?
C14 C9 P1 120.8(3) . . ?
C9 C10 C11 119.1(4) . . ?
C12 C11 C10 120.5(5) . . ?
C13 C12 C11 120.4(5) . . ?
C12 C13 C14 120.5(4) . . ?
C13 C14 C9 119.5(5) . . ?
C20 C15 C16 119.6(4) . . ?
C20 C15 P2 120.0(3) . . ?
C16 C15 P2 120.1(3) . . ?
C17 C16 C15 119.2(4) . . ?
C18 C17 C16 120.5(4) . . ?
C19 C18 C17 119.6(5) . . ?
C20 C19 C18 120.7(5) . . ?
C19 C20 C15 120.4(4) . . ?
C26 C21 C22 120.1(4) . . ?
C26 C21 P2 118.5(3) . . ?
C22 C21 P2 121.3(3) . . ?
C23 C22 C21 120.4(4) . . ?
C22 C23 C24 120.1(5) . . ?
C25 C24 C23 119.1(5) . . ?
C26 C25 C24 121.5(4) . . ?
C25 C26 C21 118.7(4) . . ?
N4 C32 C33 108.1(4) . . ?
N4 C32 P3 121.2(3) . . ?
C33 C32 P3 130.7(3) . . ?
N6 C33 C32 107.3(4) . . ?
N6 C33 P4 117.3(3) . . ?
C32 C33 P4 135.5(4) . . ?
C35 C34 C39 118.2(4) . . ?
C35 C34 P3 118.8(4) . . ?
C39 C34 P3 122.9(3) . . ?
C34 C35 C36 120.3(5) . . ?
C37 C36 C35 120.6(5) . . ?
C38 C37 C36 119.8(5) . . ?
C37 C38 C39 119.9(5) . . ?
C38 C39 C34 121.2(4) . . ?
C45 C40 C41 119.7(4) . . ?
C45 C40 P3 117.4(4) . . ?
C41 C40 P3 122.9(4) . . ?
C42 C41 C40 119.4(5) . . ?
C43 C42 C41 120.4(5) . . ?
C42 C43 C44 120.4(5) . . ?
C45 C44 C43 119.3(5) . . ?
C40 C45 C44 120.8(5) . . ?
C47 C46 C51 119.7(4) . . ?
C47 C46 P4 123.1(3) . . ?
C51 C46 P4 117.3(3) . . ?
C48 C47 C46 120.2(5) . . ?
C47 C48 C49 119.2(5) . . ?
C50 C49 C48 121.0(4) . . ?
C49 C50 C51 120.4(5) . . ?
C50 C51 C46 119.5(5) . . ?
C53 C52 C57 120.3(4) . . ?
C53 C52 P4 119.2(4) . . ?
C57 C52 P4 120.4(3) . . ?
C52 C53 C54 119.0(5) . . ?
C55 C54 C53 120.1(5) . . ?
C56 C55 C54 120.9(5) . . ?
C55 C56 C57 119.5(5) . . ?
C56 C57 C52 120.2(4) . . ?
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 O1 1.830(3) . ?
Al1 O2 1.850(3) . ?
Al1 C27 1.931(5) . ?
Al1 C28 1.938(4) . ?
Al3 O4 1.819(3) . ?
Al3 O3 1.826(3) . ?
Al3 C58 1.939(5) . ?
Al3 C59 1.948(4) . ?
P1 O1 1.513(3) . ?
P1 C3 1.771(5) . ?
P1 C9 1.778(5) . ?
P1 C1 1.788(4) . ?
P2 O2 1.507(3) . ?
P2 C2 1.781(4) . ?
P2 C15 1.782(5) . ?
P2 C21 1.799(5) . ?
P3 O3 1.510(3) . ?
P3 C34 1.782(4) . ?
P3 C40 1.786(4) . ?
P3 C32 1.786(5) . ?
P4 O4 1.516(3) . ?
P4 C33 1.774(4) . ?
P4 C46 1.775(4) . ?
P4 C52 1.786(5) . ?
N1 N2 1.329(5) . ?
N1 C1 1.343(5) . ?
N2 N3 1.334(4) . ?
N2 Al2 1.964(3) . ?
N3 C2 1.346(5) . ?
N4 N5 1.325(5) . ?
N4 C32 1.343(5) . ?
N5 N6 1.329(4) . ?
N5 Al4 2.000(3) . ?
N6 C33 1.347(5) . ?
Al2 C29 1.937(4) . ?
Al2 C31 1.975(4) . ?
Al2 C30 1.991(4) . ?
Al2 Cl1 2.129(2) . ?
Al4 C60 1.945(4) . ?
Al4 C62 1.949(4) . ?
Al4 C61 1.998(4) . ?
Al4 Cl2 2.1480(19) . ?
C1 C2 1.395(6) . ?
C3 C8 1.390(6) . ?
C3 C4 1.402(6) . ?
C4 C5 1.390(7) . ?
C5 C6 1.378(6) . ?
C6 C7 1.383(7) . ?
C7 C8 1.389(7) . ?
C9 C10 1.388(6) . ?
C9 C14 1.394(6) . ?
C10 C11 1.390(7) . ?
C11 C12 1.370(6) . ?
C12 C13 1.367(7) . ?
C13 C14 1.382(7) . ?
C15 C20 1.384(6) . ?
C15 C16 1.402(6) . ?
C16 C17 1.392(7) . ?
C17 C18 1.384(7) . ?
C18 C19 1.378(6) . ?
C19 C20 1.376(7) . ?
C21 C26 1.387(6) . ?
C21 C22 1.389(6) . ?
C22 C23 1.370(6) . ?
C23 C24 1.385(7) . ?
C24 C25 1.384(7) . ?
C25 C26 1.380(7) . ?
C32 C33 1.409(6) . ?
C34 C35 1.371(6) . ?
C34 C39 1.381(6) . ?
C35 C36 1.378(7) . ?
C36 C37 1.363(7) . ?
C37 C38 1.360(7) . ?
C38 C39 1.372(6) . ?
C40 C45 1.382(7) . ?
C40 C41 1.404(6) . ?
C41 C42 1.387(6) . ?
C42 C43 1.381(7) . ?
C43 C44 1.390(8) . ?
C44 C45 1.386(7) . ?
C46 C47 1.390(6) . ?
C46 C51 1.397(6) . ?
C47 C48 1.384(6) . ?
C48 C49 1.388(7) . ?
C49 C50 1.361(7) . ?
C50 C51 1.381(6) . ?
C52 C53 1.375(6) . ?
C52 C57 1.388(6) . ?
C53 C54 1.393(7) . ?
C54 C55 1.372(8) . ?
C55 C56 1.368(7) . ?
C56 C57 1.375(6) . ?
