#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308068.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_4308068
loop_
_publ_author_name
'Silke Courtenay'
'Denise Walsh'
'Sarah Hawkeswood'
'Pingrong Wei'
'Anjan Kumar Das'
'Douglas W. Stephan'
_publ_section_title
;
Boron and Aluminum Complexes of Sterically Demanding Phosphinimines and
Phosphinimides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3623
_journal_page_last               3631
_journal_paper_doi               10.1021/ic0700351
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C26 H56 Al2 F6 N2 O6 P2 S2'
_chemical_formula_weight         786.75
_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                112.843(11)
_cell_angle_beta                 108.234(12)
_cell_angle_gamma                90.847(12)
_cell_formula_units_Z            4
_cell_length_a                   13.640(8)
_cell_length_b                   17.599(10)
_cell_length_c                   19.094(11)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     3963(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.1408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17049
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.256631
_exptl_absorpt_correction_T_min  0.163910
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         11283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0695
_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)+(0.1055P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                4704
_reflns_number_total             11283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0700351si20070111_011533_5.cif
_cod_data_source_block           '[(?-t-Bu3PN)AlH(O3SCF3)]2'
_cod_database_code               4308068
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 0.51704(13) 0.18595(11) 0.16656(10) 0.0480(5) Uani 1 1 d . . .
Al2 Al 0.61346(14) 0.24099(11) 0.32355(11) 0.0505(5) Uani 1 1 d . . .
Al3 Al 0.17246(14) 0.74537(11) 0.32338(11) 0.0514(5) Uani 1 1 d . . .
Al4 Al 0.13111(14) 0.68576(11) 0.16652(10) 0.0485(5) Uani 1 1 d . . .
P1 P 0.36500(12) 0.23743(9) 0.27166(10) 0.0465(4) Uani 1 1 d . . .
P2 P 0.74036(13) 0.12510(10) 0.21656(11) 0.0579(5) Uani 1 1 d . . .
P3 P 0.37670(12) 0.73679(10) 0.27262(10) 0.0484(4) Uani 1 1 d . . .
P4 P -0.04996(13) 0.62656(10) 0.21724(10) 0.0569(5) Uani 1 1 d . . .
N1 N 0.4752(3) 0.2346(3) 0.2569(3) 0.0437(12) Uani 1 1 d . . .
N2 N 0.6490(3) 0.1804(3) 0.2328(3) 0.0481(13) Uani 1 1 d . . .
N3 N 0.2539(3) 0.7346(3) 0.2581(2) 0.0414(12) Uani 1 1 d . . .
N4 N 0.0550(3) 0.6825(3) 0.2317(3) 0.0464(12) Uani 1 1 d . . .
O1 O 0.6816(3) 0.3469(3) 0.3692(3) 0.0767(14) Uani 1 1 d . . .
O2 O 0.7598(8) 0.4216(5) 0.3139(5) 0.201(4) Uani 1 1 d . . .
O3 O 0.6356(5) 0.4832(4) 0.3888(5) 0.149(3) Uani 1 1 d . . .
O4 O 0.5279(3) 0.2649(3) 0.1282(2) 0.0636(12) Uani 1 1 d . . .
O5 O 0.3841(5) 0.2555(5) 0.0076(4) 0.166(3) Uani 1 1 d . . .
O6 O 0.5509(7) 0.2332(4) -0.0004(4) 0.159(3) Uani 1 1 d . . .
O7 O 0.1512(4) 0.8512(3) 0.3653(3) 0.0810(14) Uani 1 1 d . . .
O8 O 0.2004(9) 0.9791(7) 0.3580(8) 0.262(6) Uani 1 1 d . . .
O9 O 0.0121(7) 0.9328(5) 0.3368(6) 0.190(4) Uani 1 1 d . . .
O10 O 0.0905(3) 0.7650(3) 0.1284(3) 0.0690(13) Uani 1 1 d . . .
O11 O -0.0454(6) 0.7346(4) -0.0024(4) 0.181(4) Uani 1 1 d . . .
O12 O 0.1296(8) 0.7670(7) 0.0117(6) 0.228(5) Uani 1 1 d . . .
S1 S 0.71002(19) 0.42985(15) 0.37401(15) 0.0997(8) Uani 1 1 d . . .
S2 S 0.4938(2) 0.27231(15) 0.04841(14) 0.0925(7) Uani 1 1 d . . .
S3 S 0.1252(3) 0.93352(16) 0.36916(17) 0.1140(9) Uani 1 1 d . . .
S4 S 0.0555(2) 0.77632(16) 0.05084(15) 0.1022(8) Uani 1 1 d . . .
F1 F 0.7914(8) 0.4761(6) 0.5272(4) 0.216(4) Uani 1 1 d . . .
F2 F 0.8547(5) 0.5504(4) 0.4811(4) 0.181(3) Uani 1 1 d . . .
F3 F 0.8932(5) 0.4279(5) 0.4670(5) 0.223(4) Uani 1 1 d . . .
F4 F 0.4753(9) 0.4204(4) 0.1289(6) 0.240(5) Uani 1 1 d . . .
F5 F 0.6297(7) 0.4031(6) 0.1254(6) 0.250(6) Uani 1 1 d . . .
F6 F 0.5126(5) 0.4084(4) 0.0274(4) 0.153(2) Uani 1 1 d . . .
F7 F 0.0925(7) 0.9460(6) 0.4983(4) 0.205(3) Uani 1 1 d . . .
F8 F 0.1367(8) 1.0648(5) 0.4932(6) 0.272(6) Uani 1 1 d . . .
F9 F 0.2497(7) 0.9842(5) 0.5155(4) 0.222(4) Uani 1 1 d . . .
F10 F 0.0131(5) 0.9127(4) 0.0336(4) 0.167(3) Uani 1 1 d . . .
F11 F -0.0257(12) 0.8941(8) 0.1241(8) 0.328(9) Uani 1 1 d . . .
F12 F 0.1373(9) 0.9229(5) 0.1344(6) 0.288(6) Uani 1 1 d . . .
C1 C 0.2610(5) 0.2486(5) 0.1850(4) 0.069(2) Uani 1 1 d . . .
C2 C 0.1572(6) 0.2704(6) 0.2005(5) 0.105(3) Uani 1 1 d . . .
H2A H 0.1088 0.2751 0.1540 0.158 Uiso 1 1 calc R . .
H2B H 0.1713 0.3225 0.2470 0.158 Uiso 1 1 calc R . .
H2C H 0.1276 0.2272 0.2101 0.158 Uiso 1 1 calc R . .
C3 C 0.2368(6) 0.1705(6) 0.1079(5) 0.111(3) Uani 1 1 d . . .
H3A H 0.1843 0.1775 0.0646 0.166 Uiso 1 1 calc R . .
H3B H 0.2117 0.1239 0.1154 0.166 Uiso 1 1 calc R . .
H3C H 0.2991 0.1603 0.0946 0.166 Uiso 1 1 calc R . .
C4 C 0.3030(6) 0.3215(6) 0.1707(5) 0.110(3) Uani 1 1 d . . .
H4A H 0.2510 0.3277 0.1267 0.164 Uiso 1 1 calc R . .
H4B H 0.3652 0.3098 0.1577 0.164 Uiso 1 1 calc R . .
H4C H 0.3189 0.3722 0.2189 0.164 Uiso 1 1 calc R . .
C5 C 0.3763(6) 0.3289(4) 0.3699(4) 0.071(2) Uani 1 1 d . . .
C6 C 0.3826(7) 0.4124(4) 0.3615(5) 0.113(3) Uani 1 1 d . . .
H6A H 0.3888 0.4575 0.4121 0.170 Uiso 1 1 calc R . .
H6B H 0.3205 0.4120 0.3200 0.170 Uiso 1 1 calc R . .
H6C H 0.4425 0.4195 0.3472 0.170 Uiso 1 1 calc R . .
C7 C 0.2841(7) 0.3244(5) 0.4019(6) 0.123(3) Uani 1 1 d . . .
H7A H 0.2960 0.3722 0.4520 0.185 Uiso 1 1 calc R . .
H7B H 0.2808 0.2745 0.4108 0.185 Uiso 1 1 calc R . .
H7C H 0.2194 0.3238 0.3626 0.185 Uiso 1 1 calc R . .
C8 C 0.4780(7) 0.3380(5) 0.4382(4) 0.097(3) Uani 1 1 d . . .
H8A H 0.4809 0.3844 0.4869 0.145 Uiso 1 1 calc R . .
H8B H 0.5366 0.3473 0.4232 0.145 Uiso 1 1 calc R . .
H8C H 0.4802 0.2879 0.4471 0.145 Uiso 1 1 calc R . .
C9 C 0.3255(5) 0.1371(4) 0.2763(5) 0.067(2) Uani 1 1 d . . .
C10 C 0.2101(6) 0.1204(5) 0.2681(5) 0.098(3) Uani 1 1 d . . .
H10A H 0.1965 0.0676 0.2700 0.146 Uiso 1 1 calc R . .
H10B H 0.1655 0.1191 0.2174 0.146 Uiso 1 1 calc R . .
H10C H 0.1966 0.1639 0.3118 0.146 Uiso 1 1 calc R . .
C11 C 0.3915(6) 0.1380(5) 0.3594(5) 0.108(3) Uani 1 1 d . . .
H11A H 0.3715 0.0866 0.3615 0.162 Uiso 1 1 calc R . .
H11B H 0.3796 0.1839 0.4022 0.162 Uiso 1 1 calc R . .
H11C H 0.4643 0.1439 0.3659 0.162 Uiso 1 1 calc R . .
C12 C 0.3504(7) 0.0643(4) 0.2129(5) 0.104(3) Uani 1 1 d . . .
H12A H 0.3291 0.0133 0.2150 0.156 Uiso 1 1 calc R . .
H12B H 0.4243 0.0711 0.2232 0.156 Uiso 1 1 calc R . .
H12C H 0.3138 0.0624 0.1602 0.156 Uiso 1 1 calc R . .
C13 C 0.8664(6) 0.1702(5) 0.3058(5) 0.084(2) Uani 1 1 d . . .
C14 C 0.9524(6) 0.1137(6) 0.3025(6) 0.137(4) Uani 1 1 d . . .
H14A H 1.0140 0.1413 0.3493 0.205 Uiso 1 1 calc R . .
H14B H 0.9688 0.1031 0.2545 0.205 Uiso 1 1 calc R . .
H14C H 0.9279 0.0619 0.3016 0.205 Uiso 1 1 calc R . .
C15 C 0.8482(7) 0.1916(7) 0.3857(5) 0.138(4) Uani 1 1 d . . .
H15A H 0.9134 0.2154 0.4298 0.208 Uiso 1 1 calc R . .
H15B H 0.8195 0.1418 0.3862 0.208 Uiso 1 1 calc R . .
H15C H 0.8002 0.2311 0.3913 0.208 Uiso 1 1 calc R . .
C16 C 0.9133(7) 0.2532(6) 0.3131(6) 0.132(4) Uani 1 1 d . . .
H16A H 0.9769 0.2751 0.3591 0.199 Uiso 1 1 calc R . .
H16B H 0.8646 0.2919 0.3200 0.199 Uiso 1 1 calc R . .
H16C H 0.9281 0.2448 0.2649 0.199 Uiso 1 1 calc R . .
C17 C 0.6980(6) 0.0138(4) 0.1984(5) 0.082(2) Uani 1 1 d . . .
C18 C 0.5869(6) -0.0177(4) 0.1388(6) 0.106(3) Uani 1 1 d . . .
H18A H 0.5665 -0.0741 0.1298 0.160 Uiso 1 1 calc R . .
H18B H 0.5832 -0.0160 0.0884 0.160 Uiso 1 1 calc R . .
H18C H 0.5406 0.0170 0.1604 0.160 Uiso 1 1 calc R . .
C19 C 0.7675(8) -0.0512(5) 0.1685(8) 0.165(5) Uani 1 1 d . . .
H19A H 0.7385 -0.1050 0.1610 0.248 Uiso 1 1 calc R . .
H19B H 0.8368 -0.0351 0.2079 0.248 Uiso 1 1 calc R . .
H19C H 0.7702 -0.0539 0.1179 0.248 Uiso 1 1 calc R . .
C20 C 0.6957(9) 0.0120(6) 0.2757(7) 0.154(5) Uani 1 1 d . . .
H20A H 0.6744 -0.0442 0.2665 0.231 Uiso 1 1 calc R . .
H20B H 0.6472 0.0466 0.2939 0.231 Uiso 1 1 calc R . .
H20C H 0.7642 0.0326 0.3161 0.231 Uiso 1 1 calc R . .
C21 C 0.7655(6) 0.1260(5) 0.1258(4) 0.076(2) Uani 1 1 d . . .
C22 C 0.6703(7) 0.0817(5) 0.0491(5) 0.106(3) Uani 1 1 d . . .
H22A H 0.6847 0.0832 0.0035 0.159 Uiso 1 1 calc R . .
H22B H 0.6114 0.1094 0.0550 0.159 Uiso 1 1 calc R . .
H22C H 0.6549 0.0247 0.0406 0.159 Uiso 1 1 calc R . .
C23 C 0.7779(8) 0.2171(6) 0.1337(6) 0.135(4) Uani 1 1 d . . .
H23A H 0.7914 0.2177 0.0875 0.202 Uiso 1 1 calc R . .
H23B H 0.8352 0.2504 0.1821 0.202 Uiso 1 1 calc R . .
H23C H 0.7148 0.2395 0.1365 0.202 Uiso 1 1 calc R . .
C24 C 0.8639(8) 0.0908(7) 0.1121(6) 0.152(4) Uani 1 1 d . . .
H24A H 0.8705 0.0944 0.0648 0.228 Uiso 1 1 calc R . .
H24B H 0.8582 0.0335 0.1045 0.228 Uiso 1 1 calc R . .
H24C H 0.9245 0.1226 0.1584 0.228 Uiso 1 1 calc R . .
C25 C 0.8214(9) 0.4712(7) 0.4684(9) 0.156(6) Uani 1 1 d . . .
C26 C 0.5304(11) 0.3833(6) 0.0872(8) 0.121(3) Uani 1 1 d . . .
C27 C 0.4060(5) 0.7476(4) 0.1865(4) 0.0640(19) Uani 1 1 d . . .
C28 C 0.3537(7) 0.6740(5) 0.1069(4) 0.110(3) Uani 1 1 d . . .
H28A H 0.3709 0.6824 0.0651 0.165 Uiso 1 1 calc R . .
H28B H 0.2794 0.6686 0.0942 0.165 Uiso 1 1 calc R . .
H28C H 0.3775 0.6242 0.1106 0.165 Uiso 1 1 calc R . .
C29 C 0.3609(7) 0.8238(6) 0.1737(6) 0.116(3) Uani 1 1 d . . .
H29A H 0.3766 0.8293 0.1301 0.174 Uiso 1 1 calc R . .
H29B H 0.3918 0.8736 0.2224 0.174 Uiso 1 1 calc R . .
H29C H 0.2866 0.8155 0.1606 0.174 Uiso 1 1 calc R . .
C30 C 0.5238(7) 0.7594(7) 0.1983(6) 0.135(4) Uani 1 1 d . . .
H30A H 0.5320 0.7650 0.1523 0.203 Uiso 1 1 calc R . .
H30B H 0.5531 0.7117 0.2034 0.203 Uiso 1 1 calc R . .
H30C H 0.5593 0.8087 0.2464 0.203 Uiso 1 1 calc R . .
C31 C 0.4545(5) 0.8286(4) 0.3704(4) 0.069(2) Uani 1 1 d . . .
C32 C 0.4197(6) 0.8309(5) 0.4393(4) 0.102(3) Uani 1 1 d . . .
H32A H 0.4598 0.8777 0.4882 0.153 Uiso 1 1 calc R . .
H32B H 0.4303 0.7803 0.4466 0.153 Uiso 1 1 calc R . .
H32C H 0.3469 0.8361 0.4266 0.153 Uiso 1 1 calc R . .
C33 C 0.4366(10) 0.9101(5) 0.3628(6) 0.162(5) Uani 1 1 d . . .
H33A H 0.4762 0.9558 0.4129 0.244 Uiso 1 1 calc R . .
H33B H 0.3636 0.9146 0.3503 0.244 Uiso 1 1 calc R . .
H33C H 0.4586 0.9117 0.3202 0.244 Uiso 1 1 calc R . .
C34 C 0.5747(6) 0.8267(7) 0.3981(6) 0.159(5) Uani 1 1 d . . .
H34A H 0.6093 0.8745 0.4479 0.239 Uiso 1 1 calc R . .
H34B H 0.6009 0.8278 0.3572 0.239 Uiso 1 1 calc R . .
H34C H 0.5879 0.7767 0.4060 0.239 Uiso 1 1 calc R . .
C35 C 0.4161(5) 0.6363(4) 0.2779(5) 0.067(2) Uani 1 1 d . . .
C36 C 0.4061(9) 0.6299(6) 0.3520(6) 0.149(4) Uani 1 1 d . . .
H36A H 0.4265 0.5784 0.3536 0.224 Uiso 1 1 calc R . .
H36B H 0.3348 0.6312 0.3497 0.224 Uiso 1 1 calc R . .
H36C H 0.4505 0.6759 0.3997 0.224 Uiso 1 1 calc R . .
C37 C 0.3412(7) 0.5629(4) 0.2090(5) 0.109(3) Uani 1 1 d . . .
H37A H 0.3629 0.5123 0.2119 0.163 Uiso 1 1 calc R . .
H37B H 0.3404 0.5633 0.1586 0.163 Uiso 1 1 calc R . .
H37C H 0.2724 0.5662 0.2121 0.163 Uiso 1 1 calc R . .
C38 C 0.5267(7) 0.6195(6) 0.2711(8) 0.170(5) Uani 1 1 d . . .
H38A H 0.5398 0.5669 0.2733 0.255 Uiso 1 1 calc R . .
H38B H 0.5795 0.6632 0.3151 0.255 Uiso 1 1 calc R . .
H38C H 0.5280 0.6182 0.2207 0.255 Uiso 1 1 calc R . .
C39 C -0.1559(6) 0.6270(6) 0.1258(5) 0.088(3) Uani 1 1 d . . .
C40 C -0.2628(7) 0.5736(8) 0.1037(6) 0.175(6) Uani 1 1 d . . .
H40A H -0.3125 0.5758 0.0564 0.263 Uiso 1 1 calc R . .
H40B H -0.2883 0.5957 0.1481 0.263 Uiso 1 1 calc R . .
H40C H -0.2532 0.5168 0.0932 0.263 Uiso 1 1 calc R . .
C41 C -0.1232(7) 0.5889(7) 0.0512(6) 0.131(4) Uani 1 1 d . . .
H41A H -0.1771 0.5895 0.0049 0.197 Uiso 1 1 calc R . .
H41B H -0.1127 0.5325 0.0416 0.197 Uiso 1 1 calc R . .
H41C H -0.0594 0.6210 0.0603 0.197 Uiso 1 1 calc R . .
C42 C -0.1673(9) 0.7139(8) 0.1350(8) 0.193(6) Uani 1 1 d . . .
H42A H -0.2204 0.7128 0.0876 0.289 Uiso 1 1 calc R . .
H42B H -0.1021 0.7423 0.1418 0.289 Uiso 1 1 calc R . .
H42C H -0.1868 0.7427 0.1816 0.289 Uiso 1 1 calc R . .
C43 C -0.0247(6) 0.5168(4) 0.2005(6) 0.084(2) Uani 1 1 d . . .
C44 C 0.0182(10) 0.4794(6) 0.1341(8) 0.158(5) Uani 1 1 d . . .
H44A H 0.0306 0.4241 0.1280 0.237 Uiso 1 1 calc R . .
H44B H 0.0827 0.5131 0.1469 0.237 Uiso 1 1 calc R . .
H44C H -0.0310 0.4771 0.0844 0.237 Uiso 1 1 calc R . .
C45 C 0.0638(11) 0.5213(7) 0.2749(9) 0.241(9) Uani 1 1 d . . .
H45A H 0.0794 0.4663 0.2671 0.361 Uiso 1 1 calc R . .
H45B H 0.0430 0.5445 0.3216 0.361 Uiso 1 1 calc R . .
H45C H 0.1247 0.5561 0.2829 0.361 Uiso 1 1 calc R . .
C46 C -0.1163(8) 0.4553(6) 0.1861(9) 0.187(6) Uani 1 1 d . . .
H46A H -0.0954 0.4014 0.1769 0.281 Uiso 1 1 calc R . .
H46B H -0.1736 0.4513 0.1396 0.281 Uiso 1 1 calc R . .
H46C H -0.1375 0.4743 0.2328 0.281 Uiso 1 1 calc R . .
C47 C -0.0944(6) 0.6731(5) 0.3069(5) 0.089(2) Uani 1 1 d . . .
C48 C -0.0154(8) 0.6786(12) 0.3829(6) 0.238(9) Uani 1 1 d . . .
H48A H -0.0417 0.7024 0.4266 0.357 Uiso 1 1 calc R . .
H48B H 0.0476 0.7132 0.3942 0.357 Uiso 1 1 calc R . .
H48C H -0.0007 0.6237 0.3772 0.357 Uiso 1 1 calc R . .
C49 C -0.1958(7) 0.6258(6) 0.2977(6) 0.140(4) Uani 1 1 d . . .
H49A H -0.2130 0.6528 0.3458 0.211 Uiso 1 1 calc R . .
H49B H -0.1868 0.5694 0.2898 0.211 Uiso 1 1 calc R . .
H49C H -0.2512 0.6256 0.2519 0.211 Uiso 1 1 calc R . .
C50 C -0.1136(15) 0.7602(8) 0.3210(11) 0.261(10) Uani 1 1 d . . .
H50A H -0.1359 0.7832 0.3670 0.392 Uiso 1 1 calc R . .
H50B H -0.1670 0.7599 0.2741 0.392 Uiso 1 1 calc R . .
H50C H -0.0503 0.7937 0.3311 0.392 Uiso 1 1 calc R . .
C51 C 0.1518(12) 0.9826(9) 0.4759(9) 0.165(6) Uani 1 1 d . . .
C52 C 0.0396(10) 0.8838(7) 0.0917(8) 0.139(4) Uani 1 1 d . . .
H2 H 0.629(3) 0.221(3) 0.388(3) 0.034(12) Uiso 1 1 d . . .
H3 H 0.214(5) 0.728(4) 0.400(4) 0.09(2) Uiso 1 1 d . . .
H1 H 0.445(4) 0.107(3) 0.095(3) 0.074(17) Uiso 1 1 d . . .
H4 H 0.119(4) 0.611(3) 0.094(3) 0.071(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'
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'
F F 0.0171 0.0103 '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
O4 Al1 N1 107.7(2) . . ?
O4 Al1 N2 110.3(2) . . ?
N1 Al1 N2 90.9(2) . . ?
O4 Al1 Al2 112.85(16) . . ?
N1 Al1 Al2 46.00(14) . . ?
N2 Al1 Al2 45.28(15) . . ?
O1 Al2 N2 108.3(2) . . ?
O1 Al2 N1 110.1(2) . . ?
N2 Al2 N1 90.8(2) . . ?
O1 Al2 Al1 113.07(17) . . ?
N2 Al2 Al1 45.64(15) . . ?
N1 Al2 Al1 45.55(15) . . ?
O7 Al3 N3 109.8(2) . . ?
O7 Al3 N4 109.2(2) . . ?
N3 Al3 N4 90.9(2) . . ?
O7 Al3 Al4 112.81(18) . . ?
N3 Al3 Al4 45.99(14) . . ?
N4 Al3 Al4 45.47(15) . . ?
O10 Al4 N4 108.8(2) . . ?
O10 Al4 N3 107.7(2) . . ?
N4 Al4 N3 91.0(2) . . ?
O10 Al4 Al3 110.89(17) . . ?
N4 Al4 Al3 45.86(14) . . ?
N3 Al4 Al3 45.63(14) . . ?
N1 P1 C9 109.1(3) . . ?
N1 P1 C1 109.9(3) . . ?
C9 P1 C1 108.8(3) . . ?
N1 P1 C5 110.5(3) . . ?
C9 P1 C5 109.6(3) . . ?
C1 P1 C5 109.0(3) . . ?
N2 P2 C21 109.4(3) . . ?
N2 P2 C13 110.9(3) . . ?
C21 P2 C13 107.8(4) . . ?
N2 P2 C17 109.6(3) . . ?
C21 P2 C17 109.9(4) . . ?
C13 P2 C17 109.3(4) . . ?
N3 P3 C27 110.2(3) . . ?
N3 P3 C35 109.1(3) . . ?
C27 P3 C35 108.9(3) . . ?
N3 P3 C31 110.0(3) . . ?
C27 P3 C31 108.7(3) . . ?
C35 P3 C31 109.8(3) . . ?
N4 P4 C47 110.3(3) . . ?
N4 P4 C43 109.6(3) . . ?
C47 P4 C43 110.0(4) . . ?
N4 P4 C39 108.2(3) . . ?
C47 P4 C39 107.9(4) . . ?
C43 P4 C39 110.7(4) . . ?
P1 N1 Al1 135.1(3) . . ?
P1 N1 Al2 132.9(3) . . ?
Al1 N1 Al2 88.4(2) . . ?
P2 N2 Al2 135.1(3) . . ?
P2 N2 Al1 134.1(3) . . ?
Al2 N2 Al1 89.1(2) . . ?
P3 N3 Al3 134.4(3) . . ?
P3 N3 Al4 134.4(3) . . ?
Al3 N3 Al4 88.4(2) . . ?
P4 N4 Al4 134.7(3) . . ?
P4 N4 Al3 134.1(3) . . ?
Al4 N4 Al3 88.7(2) . . ?
S1 O1 Al2 156.8(3) . . ?
S2 O4 Al1 138.5(3) . . ?
S3 O7 Al3 159.2(3) . . ?
S4 O10 Al4 140.8(3) . . ?
O3 S1 O1 113.4(4) . . ?
O3 S1 O2 123.7(5) . . ?
O1 S1 O2 109.2(4) . . ?
O3 S1 C25 104.8(5) . . ?
O1 S1 C25 100.1(5) . . ?
O2 S1 C25 102.1(7) . . ?
O6 S2 O5 114.3(5) . . ?
O6 S2 O4 113.6(4) . . ?
O5 S2 O4 114.4(3) . . ?
O6 S2 C26 108.6(5) . . ?
O5 S2 C26 106.2(6) . . ?
O4 S2 C26 97.9(5) . . ?
O8 S3 O9 123.9(6) . . ?
O8 S3 O7 113.0(6) . . ?
O9 S3 O7 112.5(4) . . ?
O8 S3 C51 103.3(7) . . ?
O9 S3 C51 101.9(7) . . ?
O7 S3 C51 96.9(6) . . ?
O11 S4 O12 113.2(6) . . ?
O11 S4 O10 114.7(4) . . ?
O12 S4 O10 115.4(4) . . ?
O11 S4 C52 104.0(5) . . ?
O12 S4 C52 109.5(7) . . ?
O10 S4 C52 98.1(5) . . ?
C3 C1 C4 107.7(7) . . ?
C3 C1 C2 109.1(6) . . ?
C4 C1 C2 105.8(6) . . ?
C3 C1 P1 110.7(5) . . ?
C4 C1 P1 108.6(5) . . ?
C2 C1 P1 114.6(5) . . ?
C8 C5 C6 104.3(6) . . ?
C8 C5 C7 107.0(7) . . ?
C6 C5 C7 107.5(6) . . ?
C8 C5 P1 111.6(5) . . ?
C6 C5 P1 111.2(5) . . ?
C7 C5 P1 114.5(5) . . ?
C12 C9 C10 109.8(6) . . ?
C12 C9 C11 106.0(7) . . ?
C10 C9 C11 105.9(6) . . ?
C12 C9 P1 109.9(5) . . ?
C10 C9 P1 115.1(5) . . ?
C11 C9 P1 109.6(5) . . ?
C16 C13 C15 104.3(8) . . ?
C16 C13 C14 106.6(7) . . ?
C15 C13 C14 108.2(7) . . ?
C16 C13 P2 111.0(6) . . ?
C15 C13 P2 111.5(6) . . ?
C14 C13 P2 114.6(6) . . ?
C20 C17 C18 105.9(7) . . ?
C20 C17 C19 105.8(8) . . ?
C18 C17 C19 108.1(7) . . ?
C20 C17 P2 109.4(6) . . ?
C18 C17 P2 110.3(5) . . ?
C19 C17 P2 116.7(6) . . ?
C22 C21 C24 109.8(7) . . ?
C22 C21 C23 103.7(7) . . ?
C24 C21 C23 106.7(8) . . ?
C22 C21 P2 110.9(6) . . ?
C24 C21 P2 115.6(6) . . ?
C23 C21 P2 109.4(5) . . ?
F3 C25 F1 108.8(16) . . ?
F3 C25 F2 111.4(11) . . ?
F1 C25 F2 107.6(10) . . ?
F3 C25 S1 113.1(8) . . ?
F1 C25 S1 109.7(9) . . ?
F2 C25 S1 106.1(11) . . ?
F4 C26 F5 114.5(12) . . ?
F4 C26 F6 106.8(11) . . ?
F5 C26 F6 105.1(10) . . ?
F4 C26 S2 109.6(8) . . ?
F5 C26 S2 109.5(9) . . ?
F6 C26 S2 111.3(8) . . ?
C28 C27 C30 106.7(7) . . ?
C28 C27 C29 104.9(6) . . ?
C30 C27 C29 107.5(6) . . ?
C28 C27 P3 112.6(5) . . ?
C30 C27 P3 114.7(5) . . ?
C29 C27 P3 109.8(5) . . ?
C33 C31 C32 106.7(7) . . ?
C33 C31 C34 108.2(7) . . ?
C32 C31 C34 106.5(7) . . ?
C33 C31 P3 110.7(5) . . ?
C32 C31 P3 110.6(5) . . ?
C34 C31 P3 113.7(5) . . ?
C37 C35 C36 103.7(7) . . ?
C37 C35 C38 104.7(7) . . ?
C36 C35 C38 111.5(7) . . ?
C37 C35 P3 110.4(5) . . ?
C36 C35 P3 110.8(5) . . ?
C38 C35 P3 115.0(5) . . ?
C42 C39 C41 104.2(8) . . ?
C42 C39 C40 112.1(9) . . ?
C41 C39 C40 105.7(7) . . ?
C42 C39 P4 110.7(6) . . ?
C41 C39 P4 109.7(6) . . ?
C40 C39 P4 113.8(6) . . ?
C44 C43 C45 103.2(10) . . ?
C44 C43 C46 108.6(8) . . ?
C45 C43 C46 107.6(9) . . ?
C44 C43 P4 112.1(6) . . ?
C45 C43 P4 107.9(6) . . ?
C46 C43 P4 116.5(6) . . ?
C48 C47 C50 106.1(11) . . ?
C48 C47 C49 106.6(8) . . ?
C50 C47 C49 106.2(9) . . ?
C48 C47 P4 112.6(7) . . ?
C50 C47 P4 110.4(7) . . ?
C49 C47 P4 114.3(6) . . ?
F7 C51 F9 109.6(16) . . ?
F7 C51 F8 111.4(13) . . ?
F9 C51 F8 107.1(10) . . ?
F7 C51 S3 112.1(8) . . ?
F9 C51 S3 110.5(10) . . ?
F8 C51 S3 106.0(12) . . ?
F11 C52 F12 119.9(14) . . ?
F11 C52 F10 109.6(12) . . ?
F12 C52 F10 101.3(10) . . ?
F11 C52 S4 111.5(10) . . ?
F12 C52 S4 103.0(9) . . ?
F10 C52 S4 110.9(9) . . ?
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 O4 1.828(4) . ?
Al1 N1 1.875(5) . ?
Al1 N2 1.878(5) . ?
Al1 Al2 2.626(3) . ?
Al2 O1 1.811(4) . ?
Al2 N2 1.866(5) . ?
Al2 N1 1.889(5) . ?
Al3 O7 1.787(5) . ?
Al3 N3 1.875(5) . ?
Al3 N4 1.882(5) . ?
Al3 Al4 2.622(3) . ?
Al4 O10 1.828(4) . ?
Al4 N4 1.870(5) . ?
Al4 N3 1.887(5) . ?
P1 N1 1.612(5) . ?
P1 C9 1.881(6) . ?
P1 C1 1.892(7) . ?
P1 C5 1.898(7) . ?
P2 N2 1.625(5) . ?
P2 C21 1.875(7) . ?
P2 C13 1.888(7) . ?
P2 C17 1.898(7) . ?
P3 N3 1.607(5) . ?
P3 C27 1.884(7) . ?
P3 C35 1.887(6) . ?
P3 C31 1.895(6) . ?
P4 N4 1.610(5) . ?
P4 C47 1.882(8) . ?
P4 C43 1.887(7) . ?
P4 C39 1.888(7) . ?
O1 S1 1.465(5) . ?
O2 S1 1.470(7) . ?
O3 S1 1.412(6) . ?
O4 S2 1.506(4) . ?
O5 S2 1.419(6) . ?
O6 S2 1.385(6) . ?
O7 S3 1.477(5) . ?
O8 S3 1.411(8) . ?
O9 S3 1.468(7) . ?
O10 S4 1.500(4) . ?
O11 S4 1.408(7) . ?
O12 S4 1.410(8) . ?
S1 C25 1.823(13) . ?
S2 C26 1.798(10) . ?
S3 C51 1.787(14) . ?
S4 C52 1.790(12) . ?
F1 C25 1.283(15) . ?
F2 C25 1.363(14) . ?
F3 C25 1.249(12) . ?
F4 C26 1.269(12) . ?
F5 C26 1.288(13) . ?
F6 C26 1.333(11) . ?
F7 C51 1.292(12) . ?
F8 C51 1.387(17) . ?
F9 C51 1.306(15) . ?
F10 C52 1.348(12) . ?
F11 C52 1.213(15) . ?
F12 C52 1.331(12) . ?
C1 C3 1.509(10) . ?
C1 C4 1.549(9) . ?
C1 C2 1.558(9) . ?
C5 C8 1.533(10) . ?
C5 C6 1.542(10) . ?
C5 C7 1.574(10) . ?
C9 C12 1.514(10) . ?
C9 C10 1.544(9) . ?
C9 C11 1.554(9) . ?
C13 C16 1.523(11) . ?
C13 C15 1.525(11) . ?
C13 C14 1.550(10) . ?
C17 C20 1.498(11) . ?
C17 C18 1.518(10) . ?
C17 C19 1.548(11) . ?
C21 C22 1.527(10) . ?
C21 C24 1.540(10) . ?
C21 C23 1.553(11) . ?
C27 C28 1.504(9) . ?
C27 C30 1.551(10) . ?
C27 C29 1.556(10) . ?
C31 C33 1.513(11) . ?
C31 C32 1.518(10) . ?
C31 C34 1.564(10) . ?
C35 C37 1.498(9) . ?
C35 C36 1.508(10) . ?
C35 C38 1.577(10) . ?
C39 C42 1.487(12) . ?
C39 C41 1.531(12) . ?
C39 C40 1.566(10) . ?
C43 C44 1.488(11) . ?
C43 C45 1.522(13) . ?
C43 C46 1.524(10) . ?
C47 C48 1.479(13) . ?
C47 C50 1.493(14) . ?
C47 C49 1.529(10) . ?
