#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:00:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178764 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101898.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_4101898
loop_
_publ_author_name
'Gabriel Ménard'
'Douglas W. Stephan'
_publ_section_title
;
 Room Temperature Reduction of CO2 to Methanol by Al-Based Frustrated
 Lewis Pairs and Ammonia Borane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1796
_journal_page_last               1797
_journal_paper_doi               10.1021/ja9104792
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C27 H35 Al Br4 P'
_chemical_formula_weight         737.14
_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                102.707(3)
_cell_angle_beta                 93.952(3)
_cell_angle_gamma                102.129(3)
_cell_formula_units_Z            4
_cell_length_a                   13.5700(7)
_cell_length_b                   15.0537(8)
_cell_length_c                   15.6353(8)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     3023.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            151500
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    5.420
_exptl_absorpt_correction_T_max  0.4776
_exptl_absorpt_correction_T_min  0.1394
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         13744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+9.4781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                10456
_reflns_number_total             13744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9104792_si_002.cif
_cod_data_source_block           '[Mes3PH][AlBr4]'
_cod_database_code               4101898
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 0.31003(9) 0.59962(9) 0.34489(8) 0.0290(3) Uani 1 1 d . . .
Al2 Al 0.20900(9) 0.95335(9) 0.17079(8) 0.0293(3) Uani 1 1 d . . .
Br1 Br 0.25747(4) 0.53879(4) 0.19670(3) 0.04180(12) Uani 1 1 d . . .
Br2 Br 0.44645(4) 0.54385(4) 0.38418(3) 0.05218(14) Uani 1 1 d . . .
Br3 Br 0.34807(4) 0.75880(3) 0.37411(3) 0.04403(12) Uani 1 1 d . . .
Br4 Br 0.18064(3) 0.55230(3) 0.42540(3) 0.03723(11) Uani 1 1 d . . .
Br5 Br 0.11829(3) 0.94919(3) 0.04005(3) 0.03848(11) Uani 1 1 d . . .
Br6 Br 0.29220(4) 0.83425(4) 0.15099(3) 0.04732(13) Uani 1 1 d . . .
Br7 Br 0.09927(3) 0.93695(4) 0.27520(3) 0.04988(14) Uani 1 1 d . . .
Br8 Br 0.32130(4) 1.09579(4) 0.21915(4) 0.05349(14) Uani 1 1 d . . .
P1 P 0.72664(18) 0.64535(17) 0.20084(15) 0.0363(5) Uani 0.50 1 d P . .
P1A P 0.80909(11) 0.70311(11) 0.21264(10) 0.0097(3) Uani 0.50 1 d P . .
P2 P 0.76385(7) 1.21568(7) 0.32613(6) 0.0242(2) Uani 1 1 d . . .
C1 C 0.7736(4) 0.6951(3) 0.3215(3) 0.0328(9) Uani 1 1 d . . .
C2 C 0.8067(3) 0.7840(3) 0.3779(4) 0.0457(12) Uani 1 1 d . . .
C3 C 0.8062(4) 0.7904(4) 0.4682(4) 0.0634(18) Uani 1 1 d . . .
H3A H 0.8299 0.8499 0.5083 0.076 Uiso 1 1 calc R . .
C4 C 0.7725(6) 0.7129(6) 0.5011(3) 0.073(2) Uani 1 1 d . . .
C5 C 0.7400(4) 0.6293(4) 0.4436(4) 0.0556(15) Uani 1 1 d . . .
H5A H 0.7165 0.5760 0.4661 0.067 Uiso 1 1 calc R . .
C6 C 0.7389(3) 0.6170(3) 0.3551(3) 0.0344(9) Uani 1 1 d . . .
C7 C 0.8408(6) 0.8726(4) 0.3463(7) 0.117(4) Uani 1 1 d . . .
H7A H 0.8607 0.9264 0.3974 0.175 Uiso 1 1 calc R . .
H7B H 0.7849 0.8810 0.3081 0.175 Uiso 1 1 calc R . .
H7C H 0.8989 0.8676 0.3131 0.175 Uiso 1 1 calc R . .
C8 C 0.7580(7) 0.7125(7) 0.5973(6) 0.114(3) Uiso 1 1 d . . .
H8A H 0.7318 0.6481 0.6018 0.170 Uiso 1 1 calc R . .
H8B H 0.7097 0.7504 0.6173 0.170 Uiso 1 1 calc R . .
H8C H 0.8234 0.7387 0.6344 0.170 Uiso 1 1 calc R . .
C9 C 0.6977(5) 0.5196(4) 0.2969(6) 0.091(3) Uani 1 1 d . . .
H9A H 0.6777 0.4756 0.3339 0.136 Uiso 1 1 calc R . .
H9B H 0.7501 0.5006 0.2618 0.136 Uiso 1 1 calc R . .
H9C H 0.6384 0.5194 0.2573 0.136 Uiso 1 1 calc R . .
C10 C 0.8299(5) 0.5898(4) 0.1504(3) 0.0529(15) Uani 1 1 d . . .
C11 C 0.9261(4) 0.5827(3) 0.1825(3) 0.0428(11) Uani 1 1 d . . .
C12 C 0.9625(3) 0.5076(3) 0.1394(3) 0.0317(9) Uani 1 1 d . . .
H12A H 1.0277 0.5020 0.1606 0.038 Uiso 1 1 calc R . .
C13 C 0.9087(3) 0.4406(3) 0.0673(3) 0.0281(8) Uani 1 1 d . . .
C14 C 0.8136(3) 0.4489(3) 0.0366(3) 0.0351(9) Uani 1 1 d . . .
H14A H 0.7757 0.4034 -0.0132 0.042 Uiso 1 1 calc R . .
C15 C 0.7723(4) 0.5227(4) 0.0774(3) 0.0481(13) Uani 1 1 d . . .
C16 C 0.9954(6) 0.6521(4) 0.2602(4) 0.074(2) Uani 1 1 d . . .
H16A H 1.0584 0.6316 0.2694 0.110 Uiso 1 1 calc R . .
H16B H 0.9610 0.6552 0.3135 0.110 Uiso 1 1 calc R . .
H16C H 1.0113 0.7142 0.2476 0.110 Uiso 1 1 calc R . .
C17 C 0.9528(4) 0.3618(3) 0.0219(3) 0.0411(11) Uani 1 1 d . . .
H17A H 1.0201 0.3673 0.0524 0.062 Uiso 1 1 calc R . .
H17B H 0.9588 0.3649 -0.0396 0.062 Uiso 1 1 calc R . .
H17C H 0.9083 0.3019 0.0231 0.062 Uiso 1 1 calc R . .
C18 C 0.6687(5) 0.5265(6) 0.0383(4) 0.086(3) Uani 1 1 d . . .
H18A H 0.6486 0.5812 0.0726 0.129 Uiso 1 1 calc R . .
H18B H 0.6191 0.4695 0.0399 0.129 Uiso 1 1 calc R . .
H18C H 0.6712 0.5314 -0.0230 0.129 Uiso 1 1 calc R . .
C19 C 0.7155(4) 0.7454(4) 0.1485(3) 0.0491(14) Uani 1 1 d . . .
C20 C 0.6150(4) 0.7502(3) 0.1608(3) 0.0459(13) Uani 1 1 d . . .
C21 C 0.5701(3) 0.8035(3) 0.1149(3) 0.0365(10) Uani 1 1 d . . .
H21A H 0.5019 0.8071 0.1217 0.044 Uiso 1 1 calc R . .
C22 C 0.6217(3) 0.8515(3) 0.0597(3) 0.0307(9) Uani 1 1 d . . .
C23 C 0.7201(3) 0.8437(3) 0.0481(3) 0.0324(9) Uani 1 1 d . . .
H23A H 0.7554 0.8752 0.0090 0.039 Uiso 1 1 calc R . .
C24 C 0.7681(3) 0.7916(4) 0.0916(3) 0.0402(11) Uani 1 1 d . . .
C25 C 0.5523(7) 0.7026(4) 0.2215(5) 0.095(3) Uani 1 1 d . . .
H25A H 0.4849 0.7163 0.2187 0.142 Uiso 1 1 calc R . .
H25B H 0.5861 0.7258 0.2822 0.142 Uiso 1 1 calc R . .
H25C H 0.5454 0.6348 0.2029 0.142 Uiso 1 1 calc R . .
C26 C 0.5725(5) 0.9114(4) 0.0133(3) 0.0586(16) Uani 1 1 d . . .
H26A H 0.5035 0.9089 0.0291 0.088 Uiso 1 1 calc R . .
H26B H 0.5697 0.8882 -0.0507 0.088 Uiso 1 1 calc R . .
H26C H 0.6124 0.9763 0.0312 0.088 Uiso 1 1 calc R . .
C27 C 0.8770(4) 0.7899(6) 0.0744(4) 0.079(2) Uani 1 1 d . . .
H27A H 0.8972 0.8273 0.0319 0.119 Uiso 1 1 calc R . .
H27B H 0.8814 0.7252 0.0505 0.119 Uiso 1 1 calc R . .
H27C H 0.9223 0.8161 0.1299 0.119 Uiso 1 1 calc R . .
C28 C 0.8832(3) 1.2248(3) 0.2803(3) 0.0247(8) Uani 1 1 d . . .
C29 C 0.9410(3) 1.3167(3) 0.2906(2) 0.0252(8) Uani 1 1 d . . .
C30 C 1.0322(3) 1.3294(3) 0.2540(2) 0.0267(8) Uani 1 1 d . . .
H30A H 1.0714 1.3912 0.2603 0.032 Uiso 1 1 calc R . .
C31 C 1.0675(3) 1.2543(3) 0.2087(3) 0.0273(8) Uani 1 1 d . . .
C32 C 1.0091(3) 1.1639(3) 0.1997(3) 0.0285(8) Uani 1 1 d . . .
H32A H 1.0327 1.1121 0.1690 0.034 Uiso 1 1 calc R . .
C33 C 0.9170(3) 1.1477(3) 0.2345(3) 0.0291(8) Uani 1 1 d . . .
C34 C 0.9098(3) 1.4035(3) 0.3384(3) 0.0373(10) Uani 1 1 d . . .
H34A H 0.9617 1.4592 0.3372 0.056 Uiso 1 1 calc R . .
H34B H 0.9026 1.4009 0.3998 0.056 Uiso 1 1 calc R . .
H34C H 0.8447 1.4066 0.3092 0.056 Uiso 1 1 calc R . .
C35 C 1.1665(3) 1.2703(3) 0.1707(3) 0.0381(10) Uani 1 1 d . . .
H35A H 1.1967 1.3377 0.1834 0.057 Uiso 1 1 calc R . .
H35B H 1.1546 1.2445 0.1066 0.057 Uiso 1 1 calc R . .
H35C H 1.2129 1.2392 0.1973 0.057 Uiso 1 1 calc R . .
C36 C 0.8585(4) 1.0475(3) 0.2190(3) 0.0429(11) Uani 1 1 d . . .
H36A H 0.8966 1.0059 0.1858 0.064 Uiso 1 1 calc R . .
H36B H 0.7923 1.0396 0.1852 0.064 Uiso 1 1 calc R . .
H36C H 0.8483 1.0320 0.2759 0.064 Uiso 1 1 calc R . .
C37 C 0.7217(3) 1.1133(3) 0.3684(3) 0.0256(8) Uani 1 1 d . . .
C38 C 0.6339(3) 1.0425(3) 0.3309(3) 0.0280(8) Uani 1 1 d . . .
C39 C 0.6001(3) 0.9764(3) 0.3783(3) 0.0362(10) Uani 1 1 d . . .
H39A H 0.5413 0.9281 0.3538 0.043 Uiso 1 1 calc R . .
C40 C 0.6481(3) 0.9780(3) 0.4595(3) 0.0382(10) Uani 1 1 d . . .
C41 C 0.7359(3) 1.0455(3) 0.4927(3) 0.0359(10) Uani 1 1 d . . .
H41A H 0.7709 1.0454 0.5474 0.043 Uiso 1 1 calc R . .
C42 C 0.7755(3) 1.1141(3) 0.4489(3) 0.0296(8) Uani 1 1 d . . .
C43 C 0.5752(3) 1.0358(3) 0.2438(3) 0.0389(10) Uani 1 1 d . . .
H43A H 0.5174 0.9815 0.2311 0.058 Uiso 1 1 calc R . .
H43B H 0.6194 1.0288 0.1970 0.058 Uiso 1 1 calc R . .
H43C H 0.5504 1.0929 0.2465 0.058 Uiso 1 1 calc R . .
C44 C 0.6047(4) 0.9067(4) 0.5100(4) 0.0576(15) Uani 1 1 d . . .
H44A H 0.5426 0.8648 0.4759 0.086 Uiso 1 1 calc R . .
H44B H 0.5890 0.9391 0.5671 0.086 Uiso 1 1 calc R . .
H44C H 0.6545 0.8702 0.5195 0.086 Uiso 1 1 calc R . .
C45 C 0.8714(3) 1.1856(3) 0.4912(3) 0.0390(10) Uani 1 1 d . . .
H45A H 0.8952 1.1723 0.5466 0.058 Uiso 1 1 calc R . .
H45B H 0.8577 1.2482 0.5033 0.058 Uiso 1 1 calc R . .
H45C H 0.9236 1.1826 0.4511 0.058 Uiso 1 1 calc R . .
C46 C 0.6673(3) 1.2477(2) 0.2610(2) 0.0220(7) Uani 1 1 d . . .
C47 C 0.6697(3) 1.2492(3) 0.1711(2) 0.0251(8) Uani 1 1 d . . .
C48 C 0.5970(3) 1.2853(3) 0.1320(3) 0.0285(8) Uani 1 1 d . . .
H48A H 0.5991 1.2886 0.0722 0.034 Uiso 1 1 calc R . .
C49 C 0.5214(3) 1.3166(3) 0.1769(3) 0.0268(8) Uani 1 1 d . . .
C50 C 0.5190(3) 1.3111(2) 0.2639(3) 0.0247(8) Uani 1 1 d . . .
H50A H 0.4666 1.3311 0.2948 0.030 Uiso 1 1 calc R . .
C51 C 0.5899(3) 1.2778(2) 0.3074(2) 0.0230(7) Uani 1 1 d . . .
C52 C 0.5806(3) 1.2751(3) 0.4023(3) 0.0343(9) Uani 1 1 d . . .
H52A H 0.5219 1.2992 0.4211 0.051 Uiso 1 1 calc R . .
H52B H 0.6424 1.3140 0.4396 0.051 Uiso 1 1 calc R . .
H52D H 0.5716 1.2105 0.4081 0.051 Uiso 1 1 calc R . .
C53 C 0.4435(3) 1.3551(3) 0.1322(3) 0.0425(11) Uani 1 1 d . . .
H53A H 0.4569 1.3537 0.0713 0.064 Uiso 1 1 calc R . .
H53D H 0.4474 1.4197 0.1642 0.064 Uiso 1 1 calc R . .
H53B H 0.3755 1.3167 0.1322 0.064 Uiso 1 1 calc R . .
C54 C 0.7442(3) 1.2117(4) 0.1132(3) 0.0394(10) Uani 1 1 d . . .
H54D H 0.7306 1.2207 0.0536 0.059 Uiso 1 1 calc R . .
H54A H 0.7365 1.1449 0.1101 0.059 Uiso 1 1 calc R . .
H54B H 0.8137 1.2455 0.1383 0.059 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'
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'
Br Br -0.2901 2.4595 '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
Br3 Al1 Br2 111.83(6) . . ?
Br3 Al1 Br1 109.48(5) . . ?
Br2 Al1 Br1 109.13(5) . . ?
Br3 Al1 Br4 108.36(5) . . ?
Br2 Al1 Br4 108.39(5) . . ?
Br1 Al1 Br4 109.62(5) . . ?
Br6 Al2 Br8 110.95(5) . . ?
Br6 Al2 Br5 109.71(5) . . ?
Br8 Al2 Br5 109.19(5) . . ?
Br6 Al2 Br7 109.72(5) . . ?
Br8 Al2 Br7 108.08(5) . . ?
Br5 Al2 Br7 109.14(5) . . ?
P1A P1 C1 67.93(19) . . ?
P1A P1 C19 69.4(2) . . ?
C1 P1 C19 108.4(2) . . ?
P1A P1 C10 68.6(2) . . ?
C1 P1 C10 106.2(2) . . ?
C19 P1 C10 108.0(2) . . ?
P1 P1A C1 73.0(2) . . ?
P1 P1A C10 73.1(2) . . ?
C1 P1A C10 110.8(2) . . ?
P1 P1A C19 72.1(2) . . ?
C1 P1A C19 112.3(2) . . ?
C10 P1A C19 111.5(2) . . ?
C28 P2 C37 116.05(17) . . ?
C28 P2 C46 113.33(17) . . ?
C37 P2 C46 115.85(17) . . ?
C2 C1 C6 120.5(4) . . ?
C2 C1 P1A 107.6(3) . . ?
C6 C1 P1A 130.7(3) . . ?
C2 C1 P1 136.6(4) . . ?
C6 C1 P1 100.6(3) . . ?
P1A C1 P1 39.04(12) . . ?
C3 C2 C1 117.2(5) . . ?
C3 C2 C7 119.1(6) . . ?
C1 C2 C7 123.7(6) . . ?
C4 C3 C2 122.0(5) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C8 114.9(7) . . ?
C3 C4 C8 126.7(7) . . ?
C4 C5 C6 123.5(5) . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C9 118.4(5) . . ?
C1 C6 C9 123.0(5) . . ?
C11 C10 C15 121.0(4) . . ?
C11 C10 P1A 107.5(4) . . ?
C15 C10 P1A 131.2(4) . . ?
C11 C10 P1 134.7(4) . . ?
C15 C10 P1 100.6(4) . . ?
P1A C10 P1 38.37(12) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C16 117.0(5) . . ?
C10 C11 C16 125.3(5) . . ?
C13 C12 C11 123.1(4) . . ?
C12 C13 C14 118.2(4) . . ?
C12 C13 C17 120.9(4) . . ?
C14 C13 C17 120.9(4) . . ?
C13 C14 C15 121.5(4) . . ?
C14 C15 C10 118.5(4) . . ?
C14 C15 C18 117.6(5) . . ?
C10 C15 C18 123.9(5) . . ?
C24 C19 C20 121.2(4) . . ?
C24 C19 P1A 107.3(4) . . ?
C20 C19 P1A 130.5(3) . . ?
C24 C19 P1 136.7(3) . . ?
C20 C19 P1 100.1(3) . . ?
P1A C19 P1 38.51(12) . . ?
C21 C20 C19 117.8(4) . . ?
C21 C20 C25 117.4(5) . . ?
C19 C20 C25 124.8(5) . . ?
C22 C21 C20 121.8(4) . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 C26 120.8(4) . . ?
C23 C22 C26 120.5(4) . . ?
C24 C23 C22 121.9(4) . . ?
C23 C24 C19 118.6(4) . . ?
C23 C24 C27 116.9(5) . . ?
C19 C24 C27 124.5(5) . . ?
C33 C28 C29 120.7(3) . . ?
C33 C28 P2 124.0(3) . . ?
C29 C28 P2 115.3(3) . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 C34 117.4(3) . . ?
C28 C29 C34 124.0(3) . . ?
C31 C30 C29 121.9(4) . . ?
C30 C31 C32 118.5(4) . . ?
C30 C31 C35 120.6(4) . . ?
C32 C31 C35 120.9(4) . . ?
C33 C32 C31 121.7(4) . . ?
C32 C33 C28 118.7(4) . . ?
C32 C33 C36 117.5(4) . . ?
C28 C33 C36 123.8(4) . . ?
C42 C37 C38 121.0(4) . . ?
C42 C37 P2 115.0(3) . . ?
C38 C37 P2 123.6(3) . . ?
C39 C38 C37 117.6(4) . . ?
C39 C38 C43 118.8(4) . . ?
C37 C38 C43 123.6(4) . . ?
C40 C39 C38 122.8(4) . . ?
C41 C40 C39 118.3(4) . . ?
C41 C40 C44 121.4(5) . . ?
C39 C40 C44 120.3(5) . . ?
C40 C41 C42 122.5(4) . . ?
C41 C42 C37 117.7(4) . . ?
C41 C42 C45 118.5(4) . . ?
C37 C42 C45 123.9(4) . . ?
C51 C46 C47 120.4(3) . . ?
C51 C46 P2 115.5(3) . . ?
C47 C46 P2 124.0(3) . . ?
C48 C47 C46 117.8(3) . . ?
C48 C47 C54 117.3(3) . . ?
C46 C47 C54 124.8(3) . . ?
C49 C48 C47 122.6(4) . . ?
C50 C49 C48 118.1(3) . . ?
C50 C49 C53 120.7(4) . . ?
C48 C49 C53 121.2(4) . . ?
C51 C50 C49 122.3(3) . . ?
C50 C51 C46 118.6(3) . . ?
C50 C51 C52 118.1(3) . . ?
C46 C51 C52 123.3(3) . . ?
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 Br3 2.2766(13) . ?
Al1 Br2 2.2875(13) . ?
Al1 Br1 2.2980(12) . ?
Al1 Br4 2.3127(13) . ?
Al2 Br6 2.2890(13) . ?
Al2 Br8 2.2906(13) . ?
Al2 Br5 2.2940(13) . ?
Al2 Br7 2.3024(13) . ?
P1 P1A 1.238(3) . ?
P1 C1 1.880(5) . ?
P1 C19 1.892(5) . ?
P1 C10 1.909(5) . ?
P1A C1 1.822(4) . ?
P1A C10 1.857(5) . ?
P1A C19 1.862(5) . ?
P2 C28 1.807(4) . ?
P2 C37 1.808(4) . ?
P2 C46 1.813(4) . ?
C1 C2 1.395(6) . ?
C1 C6 1.397(6) . ?
C2 C3 1.394(8) . ?
C2 C7 1.516(7) . ?
C3 C4 1.382(10) . ?
C4 C5 1.342(9) . ?
C4 C8 1.531(10) . ?
C5 C6 1.353(7) . ?
C6 C9 1.514(7) . ?
C10 C11 1.399(7) . ?
C10 C15 1.404(8) . ?
C11 C12 1.387(6) . ?
C11 C16 1.524(7) . ?
C12 C13 1.378(6) . ?
C13 C14 1.384(6) . ?
C13 C17 1.502(5) . ?
C14 C15 1.398(6) . ?
C15 C18 1.511(7) . ?
C19 C24 1.392(7) . ?
C19 C20 1.405(7) . ?
C20 C21 1.390(6) . ?
C20 C25 1.515(6) . ?
C21 C22 1.378(6) . ?
C22 C23 1.385(6) . ?
C22 C26 1.504(6) . ?
C23 C24 1.374(6) . ?
C24 C27 1.524(6) . ?
C28 C33 1.406(5) . ?
C28 C29 1.408(5) . ?
C29 C30 1.393(5) . ?
C29 C34 1.515(5) . ?
C30 C31 1.390(5) . ?
C31 C32 1.395(6) . ?
C31 C35 1.501(5) . ?
C32 C33 1.393(6) . ?
C33 C36 1.508(6) . ?
C37 C42 1.408(5) . ?
C37 C38 1.412(5) . ?
C38 C39 1.389(6) . ?
C38 C43 1.502(6) . ?
C39 C40 1.380(7) . ?
C40 C41 1.377(7) . ?
C40 C44 1.514(6) . ?
C41 C42 1.398(6) . ?
C42 C45 1.505(6) . ?
C46 C51 1.411(5) . ?
C46 C47 1.412(5) . ?
C47 C48 1.390(5) . ?
C47 C54 1.518(5) . ?
C48 C49 1.387(5) . ?
C49 C50 1.383(5) . ?
C49 C53 1.507(5) . ?
C50 C51 1.380(5) . ?
C51 C52 1.507(5) . ?
