#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:24:10 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/07/7700756.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_7700756
loop_
_publ_author_name
'Leverett, Anthony R.'
'Diachenko, Vera'
'Cole, Marcus L.'
'McKay, Alasdair I.'
_publ_section_title
;
 Kinetic stabilization of low-oxidation state and terminal hydrido main
 group metal complexes by a sterically demanding
 N,N'-bis(2,6-terphenyl)triazenide.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13197
_journal_page_last               13204
_journal_paper_doi               10.1039/c9dt02562f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48.5 H51.5 Al Cl1.5 N3, C3 H7'
_chemical_formula_sum            'C51.5 H58.5 Al Cl1.5 N3'
_chemical_formula_weight         799.66
_chemical_name_common            '[AlCl2(N3Dmp2)]'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-11 deposited with the CCDC.    2019-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.490(3)
_cell_angle_beta                 95.000(3)
_cell_angle_gamma                111.394(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7290(7)
_cell_length_b                   11.7522(8)
_cell_length_c                   19.8810(14)
_cell_measurement_reflns_used    7723
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.40
_cell_volume                     2262.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30651
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.698
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0954 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.9151.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       prism
_exptl_crystal_F_000             854
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0073(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8178
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0847P)²+1.7180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6024
_reflns_number_total             8178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02562f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7700747--7700761.cif.'
_cod_original_formula_sum        'C51.50 H58.50 Al Cl1.50 N3'
_cod_database_code               7700756
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.954
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Al1-C1A
 1.94 with sigma of 0.02
 C50A-C49 \\sim C51-C50A \\sim C51-C50 \\sim C50-C49
 with sigma of 0.02
 C50-C49 \\sim C51-C50
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C51: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C49 \\sim C50A \\sim C51: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C1A \\sim Cl1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C49, C50, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C50A, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, Al1, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H51C)=Sof(H51D)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50A)=
 Sof(H50B)=1-FVAR(1)
 Sof(H51A)=Sof(H51B)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50C)=
 Sof(H50D)=FVAR(1)
 Fixed Sof: Cl1(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C51(H51C,H51D), C51(H51A,H51B), C50A(H50A,H50B), C50(H50C,H50D)
6.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C33(H33), C27(H27), C20(H20), C35(H35), C42(H42), C28(H28), C4(H4),
 C3(H3), C18(H18), C5(H5), C9(H9), C11(H11), C44(H44)
6.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C22(H22A,H22B,H22C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C15(H15A,
 H15B,H15C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C47(H47A,H47B,H47C),
 C37(H37A,H37B,H37C), C49(H49D,H49E,H49F), C49(H49A,H49B,H49C), C1A(H1AA,H1AB,
 H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.32966(8) 0.55630(8) 0.15405(4) 0.0248(2) Uani 1 1 d D U . . .
Cl2 Cl 0.52624(8) 0.69442(8) 0.16685(5) 0.0458(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2307(3) 0.4720(3) 0.05385(12) 0.0326(6) Uani 0.5 1 d . U P A 1
C30 C -0.0184(3) 0.5373(2) 0.25339(13) 0.0218(6) Uani 1 1 d . . . . .
C26 C 0.1107(3) 0.7219(2) 0.21105(13) 0.0231(6) Uani 1 1 d . . . . .
C25 C 0.0996(2) 0.6096(2) 0.23009(13) 0.0199(5) Uani 1 1 d . . . . .
C6 C 0.4592(3) 0.4594(3) 0.33683(14) 0.0252(6) Uani 1 1 d . . . . .
C34 C 0.4398(3) 0.9547(3) 0.12595(15) 0.0276(6) Uani 1 1 d . . . . .
C40 C -0.0473(2) 0.4096(3) 0.26718(14) 0.0235(6) Uani 1 1 d . . . . .
C16 C 0.4357(3) 0.5595(3) 0.38483(13) 0.0245(6) Uani 1 1 d . . . . .
C31 C 0.2285(3) 0.7969(2) 0.18141(14) 0.0219(6) Uani 1 1 d . . . . .
C36 C 0.2117(3) 0.7952(3) 0.10993(14) 0.0264(6) Uani 1 1 d . . . . .
C29 C -0.1188(3) 0.5854(3) 0.26049(14) 0.0274(6) Uani 1 1 d . . . . .
H29 H -0.197725 0.539692 0.277394 0.033 Uiso 1 1 calc R . . . .
C17 C 0.5239(3) 0.6846(3) 0.39382(14) 0.0273(6) Uani 1 1 d . . . . .
C33 C 0.4540(3) 0.9540(2) 0.19570(15) 0.0273(6) Uani 1 1 d . . . . .
H33 H 0.536872 1.009093 0.225121 0.033 Uiso 1 1 calc R . . . .
C32 C 0.3524(3) 0.8764(3) 0.22436(14) 0.0265(6) Uani 1 1 d . . . . .
C27 C 0.0062(3) 0.7648(3) 0.21898(15) 0.0303(6) Uani 1 1 d . . . . .
H27 H 0.013414 0.841495 0.207147 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4474(3) 0.3308(2) 0.22254(15) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.3191(3) 0.6252(3) 0.47260(14) 0.0348(7) Uani 1 1 d . . . . .
H20 H 0.249516 0.604636 0.500123 0.042 Uiso 1 1 calc R . . . .
C1 C 0.4105(2) 0.4192(2) 0.26483(14) 0.0221(6) Uani 1 1 d . . . . .
C35 C 0.3178(3) 0.8738(3) 0.08381(15) 0.0296(6) Uani 1 1 d . . . . .
H35 H 0.306678 0.872105 0.035665 0.036 Uiso 1 1 calc R . . . .
C42 C -0.0997(3) 0.2714(3) 0.34610(17) 0.0384(8) Uani 1 1 d . . . . .
H42 H -0.106053 0.260140 0.391976 0.046 Uiso 1 1 calc R . . . .
C41 C -0.0602(3) 0.3932(3) 0.33489(15) 0.0306(7) Uani 1 1 d . . . . .
C28 C -0.1073(3) 0.6972(3) 0.24380(15) 0.0326(7) Uani 1 1 d . . . . .
H28 H -0.177423 0.727545 0.249380 0.039 Uiso 1 1 calc R . . . .
C45 C -0.0758(3) 0.3058(3) 0.21292(15) 0.0280(6) Uani 1 1 d . . . . .
C19 C 0.4025(3) 0.7503(3) 0.48005(15) 0.0350(7) Uani 1 1 d . . . . .
C39 C 0.0805(3) 0.7120(3) 0.06167(15) 0.0366(7) Uani 1 1 d . . . . .
H39A H 0.041402 0.632362 0.075735 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.098425 0.695746 0.014104 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.016562 0.754007 0.063826 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.5794(3) 0.3199(3) 0.32373(17) 0.0382(7) Uani 1 1 d . . . . .
H4 H 0.636750 0.285677 0.344175 0.046 Uiso 1 1 calc R . . . .
C3 C 0.5336(3) 0.2835(3) 0.25276(17) 0.0339(7) Uani 1 1 d . . . . .
H3 H 0.561430 0.225737 0.224601 0.041 Uiso 1 1 calc R . . . .
C12 C 0.2580(3) 0.1879(3) 0.12702(16) 0.0310(7) Uani 1 1 d . . . . .
C38 C 0.5514(3) 1.0405(3) 0.09600(17) 0.0362(7) Uani 1 1 d . . . . .
H38A H 0.575946 0.990511 0.058428 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.630957 1.087834 0.132359 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.519844 1.099121 0.077715 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.3899(3) 0.2820(3) 0.14688(14) 0.0261(6) Uani 1 1 d . . . . .
C18 C 0.5055(3) 0.7774(3) 0.44103(14) 0.0327(7) Uani 1 1 d . . . . .
H18 H 0.565658 0.862378 0.446671 0.039 Uiso 1 1 calc R . . . .
C8 C 0.4673(3) 0.3216(3) 0.09598(15) 0.0293(6) Uani 1 1 d . . . . .
C21 C 0.3338(3) 0.5288(3) 0.42617(14) 0.0303(7) Uani 1 1 d . . . . .
C5 C 0.5418(3) 0.4054(3) 0.36450(16) 0.0337(7) Uani 1 1 d . . . . .
H5 H 0.573105 0.428582 0.413132 0.040 Uiso 1 1 calc R . . . .
C22 C 0.6410(3) 0.7192(3) 0.35432(17) 0.0392(8) Uani 1 1 d . . . . .
H22A H 0.686726 0.810824 0.363778 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.606869 0.685632 0.304485 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.705533 0.683584 0.369035 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.4093(3) 0.2717(3) 0.02627(16) 0.0344(7) Uani 1 1 d . . . . .
H9 H 0.461159 0.299208 -0.008277 0.041 Uiso 1 1 calc R . . . .
C43 C -0.1293(3) 0.1685(3) 0.29323(19) 0.0411(8) Uani 1 1 d . . . . .
C11 C 0.2047(3) 0.1410(3) 0.05712(16) 0.0363(7) Uani 1 1 d . . . . .
H11 H 0.115371 0.078189 0.043738 0.044 Uiso 1 1 calc R . . . .
C44 C -0.1160(3) 0.1867(3) 0.22679(18) 0.0364(7) Uani 1 1 d . . . . .
H44 H -0.134839 0.116040 0.189720 0.044 Uiso 1 1 calc R . . . .
C46 C -0.0323(3) 0.5023(3) 0.39447(15) 0.0411(8) Uani 1 1 d . . . . .
H46A H 0.052179 0.571049 0.392416 0.062 Uiso 1 1 calc GR . . . .
H46B H -0.023471 0.476591 0.438245 0.062 Uiso 1 1 calc GR . . . .
H46C H -0.107492 0.530782 0.391738 0.062 Uiso 1 1 calc GR . . . .
C48 C -0.0647(3) 0.3175(3) 0.13893(15) 0.0382(7) Uani 1 1 d . . . . .
H48A H 0.026559 0.326706 0.130178 0.057 Uiso 1 1 calc GR . . . .
H48B H -0.081528 0.391266 0.131698 0.057 Uiso 1 1 calc GR . . . .
H48C H -0.132081 0.241924 0.106969 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.2773(3) 0.1824(3) 0.00610(16) 0.0360(7) Uani 1 1 d . . . . .
C13 C 0.6124(3) 0.4157(3) 0.11536(18) 0.0406(8) Uani 1 1 d . . . . .
H13A H 0.670432 0.375468 0.132366 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.618163 0.486692 0.151808 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.642959 0.445840 0.074470 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.2458(3) 0.3945(3) 0.42146(19) 0.0456(8) Uani 1 1 d . . . . .
H24A H 0.301719 0.351114 0.436709 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.201054 0.354022 0.373322 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.176924 0.390471 0.451269 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.1794(3) 0.1353(3) 0.18119(18) 0.0437(8) Uani 1 1 d . . . . .
H15A H 0.090946 0.070199 0.158460 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.165975 0.202802 0.212705 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.230251 0.098821 0.207620 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.3821(4) 0.8523(4) 0.52966(19) 0.0547(10) Uani 1 1 d . . . . .
H23A H 0.470153 0.912337 0.556244 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.323067 0.815288 0.561496 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.339822 0.895804 0.503601 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.2147(4) 0.1339(4) -0.06970(17) 0.0518(9) Uani 1 1 d . . . . .
H14A H 0.142924 0.050069 -0.076690 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.284639 0.129090 -0.097369 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.175857 0.190927 -0.084259 0.078 Uiso 1 1 calc GR . . . .
C47 C -0.1734(4) 0.0368(3) 0.3062(3) 0.0631(11) Uani 1 1 d . . . . .
H47A H -0.093164 0.017806 0.316661 0.095 Uiso 1 1 calc GR . . . .
H47B H -0.232845 -0.024245 0.264706 0.095 Uiso 1 1 calc GR . . . .
H47C H -0.222651 0.032043 0.345529 0.095 Uiso 1 1 calc GR . . . .
N3 N 0.2078(2) 0.57059(19) 0.21849(11) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.2425(2) 0.50612(19) 0.25915(11) 0.0203(5) Uani 1 1 d . . . . .
N1 N 0.3320(2) 0.47128(19) 0.22908(11) 0.0201(5) Uani 1 1 d . . . . .
C37 C 0.3768(3) 0.8765(3) 0.30005(16) 0.0413(8) Uani 1 1 d . . . . .
H37A H 0.409582 0.810417 0.305460 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.291779 0.860754 0.318467 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.444974 0.958232 0.325534 0.062 Uiso 1 1 calc GR . . . .
C51 C 0.0397(7) -0.0088(12) 0.4798(5) 0.167(4) Uani 1 1 d D U . . .
H51C H -0.016758 -0.079295 0.440472 0.201 Uiso 0.472(11) 1 calc R . P B 2
H51D H 0.100627 -0.038789 0.505070 0.201 Uiso 0.472(11) 1 calc R . P B 2
H51A H 0.079776 -0.051900 0.508122 0.201 Uiso 0.528(11) 1 calc R . P B 1
H51B H 0.107596 0.078816 0.491888 0.201 Uiso 0.528(11) 1 calc R . P B 1
C49 C 0.1862(10) 0.0512(8) 0.3896(5) 0.169(4) Uani 1 1 d D U . . .
H49D H 0.231157 -0.003787 0.400692 0.253 Uiso 0.472(11) 1 calc GR . P B 2
H49E H 0.252892 0.126100 0.379240 0.253 Uiso 0.472(11) 1 calc GR . P B 2
H49F H 0.114516 0.006169 0.349035 0.253 Uiso 0.472(11) 1 calc GR . P B 2
H49A H 0.167515 0.127788 0.397463 0.253 Uiso 0.528(11) 1 calc GR . P B 1
H49B H 0.180935 0.020577 0.339707 0.253 Uiso 0.528(11) 1 calc GR . P B 1
H49C H 0.277365 0.069704 0.413772 0.253 Uiso 0.528(11) 1 calc GR . P B 1
C50A C 0.1254(11) 0.0895(10) 0.4500(6) 0.103(4) Uani 0.472(11) 1 d D U P B 2
H50A H 0.200453 0.149096 0.487098 0.123 Uiso 0.472(11) 1 calc R . P B 2
H50B H 0.071114 0.135997 0.435512 0.123 Uiso 0.472(11) 1 calc R . P B 2
C50 C 0.0831(13) -0.0476(13) 0.4167(6) 0.141(5) Uani 0.528(11) 1 d D U P B 1
H50C H 0.001644 -0.090661 0.380218 0.169 Uiso 0.528(11) 1 calc R . P B 1
H50D H 0.120898 -0.110782 0.423547 0.169 Uiso 0.528(11) 1 calc R . P B 1
C1A C 0.243(2) 0.480(2) 0.0579(8) 0.098(7) Uani 0.5 1 d D U P A 2
H1AA H 0.172197 0.511240 0.046488 0.147 Uiso 0.5 1 calc GR . P A 2
H1AB H 0.202175 0.388859 0.051122 0.147 Uiso 0.5 1 calc GR . P A 2
H1AC H 0.310944 0.502799 0.027465 0.147 Uiso 0.5 1 calc GR . P 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'
Al Al 0.0645 0.0514 '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'
N N 0.0061 0.0033 '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
Cl1 Al1 Cl2 116.71(10) .
N3 Al1 Cl2 121.21(8) .
N3 Al1 Cl1 112.99(11) .
N3 Al1 N1 65.07(9) .
N3 Al1 C1A 115.1(7) .
N1 Al1 Cl2 105.71(7) .
N1 Al1 Cl1 125.81(12) .
C1A Al1 Cl2 114.3(7) .
C1A Al1 N1 127.4(7) .
C25 C30 C40 125.1(2) .
C29 C30 C25 117.5(2) .
C29 C30 C40 117.4(2) .
C25 C26 C31 123.0(2) .
C27 C26 C25 118.9(2) .
C27 C26 C31 118.1(2) .
C30 C25 N3 123.5(2) .
C26 C25 C30 120.8(2) .
C26 C25 N3 115.4(2) .
C1 C6 C16 125.2(2) .
C5 C6 C16 117.4(2) .
C5 C6 C1 117.3(2) .
C33 C34 C35 117.8(3) .
C33 C34 C38 121.7(3) .
C35 C34 C38 120.4(3) .
C41 C40 C30 119.0(3) .
C45 C40 C30 120.8(2) .
C45 C40 C41 119.8(3) .
C17 C16 C6 119.5(2) .
C17 C16 C21 119.5(3) .
C21 C16 C6 120.7(2) .
C36 C31 C26 119.3(2) .
C32 C31 C26 121.0(2) .
C32 C31 C36 119.5(2) .
C31 C36 C39 121.6(2) .
C35 C36 C31 119.1(2) .
C35 C36 C39 119.3(2) .
C30 C29 H29 118.9 .
C28 C29 C30 122.1(3) .
C28 C29 H29 118.9 .
C16 C17 C22 120.7(3) .
C18 C17 C16 119.4(3) .
C18 C17 C22 119.9(3) .
C34 C33 H33 118.7 .
C34 C33 C32 122.6(3) .
C32 C33 H33 118.7 .
C31 C32 C37 121.2(3) .
C33 C32 C31 118.9(2) .
C33 C32 C37 119.9(3) .
C26 C27 H27 119.6 .
C28 C27 C26 120.7(3) .
C28 C27 H27 119.6 .
C1 C2 C7 121.5(2) .
C3 C2 C1 118.9(3) .
C3 C2 C7 119.5(2) .
C19 C20 H20 118.9 .
C19 C20 C21 122.2(3) .
C21 C20 H20 118.9 .
C6 C1 N1 123.3(2) .
C2 C1 C6 121.1(2) .
C2 C1 N1 115.4(2) .
C34 C35 C36 122.0(3) .
C34 C35 H35 119.0 .
C36 C35 H35 119.0 .
C41 C42 H42 118.9 .
C43 C42 H42 118.9 .
C43 C42 C41 122.2(3) .
C40 C41 C46 121.4(3) .
C42 C41 C40 118.6(3) .
C42 C41 C46 120.0(3) .
C29 C28 C27 119.9(3) .
C29 C28 H28 120.1 .
C27 C28 H28 120.1 .
C40 C45 C44 119.2(3) .
C40 C45 C48 122.3(3) .
C44 C45 C48 118.5(3) .
C20 C19 C23 120.9(3) .
C18 C19 C20 117.7(3) .
C18 C19 C23 121.4(3) .
C36 C39 H39A 109.5 .
C36 C39 H39B 109.5 .
C36 C39 H39C 109.5 .
H39A C39 H39B 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C3 C4 H4 120.0 .
C5 C4 H4 120.0 .
C5 C4 C3 120.0(3) .
C2 C3 H3 119.7 .
C4 C3 C2 120.5(3) .
C4 C3 H3 119.7 .
C7 C12 C15 120.2(3) .
C11 C12 C7 118.9(3) .
C11 C12 C15 120.8(3) .
C34 C38 H38A 109.5 .
C34 C38 H38B 109.5 .
C34 C38 H38C 109.5 .
H38A C38 H38B 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C12 C7 C2 118.5(3) .
C8 C7 C2 121.6(2) .
C8 C7 C12 119.8(3) .
C17 C18 H18 118.9 .
C19 C18 C17 122.2(3) .
C19 C18 H18 118.9 .
C7 C8 C13 121.3(3) .
C9 C8 C7 119.1(3) .
C9 C8 C13 119.6(3) .
C16 C21 C24 120.3(3) .
C20 C21 C16 118.8(3) .
C20 C21 C24 120.9(3) .
C6 C5 H5 118.9 .
C4 C5 C6 122.1(3) .
C4 C5 H5 118.9 .
C17 C22 H22A 109.5 .
C17 C22 H22B 109.5 .
C17 C22 H22C 109.5 .
H22A C22 H22B 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C8 C9 H9 119.3 .
C10 C9 C8 121.5(3) .
C10 C9 H9 119.3 .
C42 C43 C44 118.3(3) .
C42 C43 C47 121.5(3) .
C44 C43 C47 120.2(3) .
C12 C11 H11 118.9 .
C10 C11 C12 122.2(3) .
C10 C11 H11 118.9 .
C45 C44 H44 119.1 .
C43 C44 C45 121.8(3) .
C43 C44 H44 119.1 .
C41 C46 H46A 109.5 .
C41 C46 H46B 109.5 .
C41 C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C45 C48 H48A 109.5 .
C45 C48 H48B 109.5 .
C45 C48 H48C 109.5 .
H48A C48 H48B 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C9 C10 C14 120.5(3) .
C11 C10 C9 118.4(3) .
C11 C10 C14 121.2(3) .
C8 C13 H13A 109.5 .
C8 C13 H13B 109.5 .
C8 C13 H13C 109.5 .
H13A C13 H13B 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C21 C24 H24A 109.5 .
C21 C24 H24B 109.5 .
C21 C24 H24C 109.5 .
H24A C24 H24B 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15B 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C19 C23 H23A 109.5 .
C19 C23 H23B 109.5 .
C19 C23 H23C 109.5 .
H23A C23 H23B 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C10 C14 H14A 109.5 .
C10 C14 H14B 109.5 .
C10 C14 H14C 109.5 .
H14A C14 H14B 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C43 C47 H47A 109.5 .
C43 C47 H47B 109.5 .
C43 C47 H47C 109.5 .
H47A C47 H47B 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C25 N3 Al1 144.03(17) .
N2 N3 Al1 95.39(14) .
N2 N3 C25 120.1(2) .
N3 N2 N1 104.44(19) .
C1 N1 Al1 142.44(17) .
N2 N1 Al1 95.05(14) .
N2 N1 C1 120.2(2) .
C32 C37 H37A 109.5 .
C32 C37 H37B 109.5 .
C32 C37 H37C 109.5 .
H37A C37 H37B 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C51 C51 H51C 106.7 2_556
C51 C51 H51D 106.7 2_556
C51 C51 H51A 96.5 2_556
C51 C51 H51B 96.5 2_556
C51 C51 C50A 122.6(17) 2_556
C51 C51 C50 158.8(12) 2_556
H51C C51 H51D 106.6 .
H51A C51 H51B 103.4 .
C50A C51 H51C 106.7 .
C50A C51 H51D 106.7 .
C50 C51 H51A 96.5 .
C50 C51 H51B 96.5 .
H49D C49 H49E 109.5 .
H49D C49 H49F 109.5 .
H49E C49 H49F 109.5 .
H49A C49 H49B 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C50A C49 H49D 109.5 .
C50A C49 H49E 109.5 .
C50A C49 H49F 109.5 .
C50 C49 H49A 109.5 .
C50 C49 H49B 109.5 .
C50 C49 H49C 109.5 .
C51 C50A C49 117.6(8) .
C51 C50A H50A 107.9 .
C51 C50A H50B 107.9 .
C49 C50A H50A 107.9 .
C49 C50A H50B 107.9 .
H50A C50A H50B 107.2 .
C51 C50 C49 118.1(10) .
C51 C50 H50C 107.8 .
C51 C50 H50D 107.8 .
C49 C50 H50C 107.8 .
C49 C50 H50D 107.8 .
H50C C50 H50D 107.1 .
Al1 C1A H1AA 109.5 .
Al1 C1A H1AB 109.5 .
Al1 C1A H1AC 109.5 .
H1AA C1A H1AB 109.5 .
H1AA C1A H1AC 109.5 .
H1AB C1A H1AC 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 Cl2 2.0991(11) .
Al1 Cl1 2.055(3) .
Al1 N3 1.937(2) .
Al1 N1 1.944(2) .
Al1 C1A 1.945(14) .
C30 C25 1.414(4) .
C30 C40 1.499(4) .
C30 C29 1.394(4) .
C26 C25 1.404(4) .
C26 C31 1.492(4) .
C26 C27 1.397(4) .
C25 N3 1.417(3) .
C6 C16 1.486(4) .
C6 C1 1.410(4) .
C6 C5 1.393(4) .
C34 C33 1.383(4) .
C34 C35 1.389(4) .
C34 C38 1.506(4) .
C40 C41 1.406(4) .
C40 C45 1.392(4) .
C16 C17 1.396(4) .
C16 C21 1.406(4) .
C31 C36 1.412(4) .
C31 C32 1.405(4) .
C36 C35 1.389(4) .
C36 C39 1.509(4) .
C29 H29 0.9500 .
C29 C28 1.377(4) .
C17 C18 1.388(4) .
C17 C22 1.509(4) .
C33 H33 0.9500 .
C33 C32 1.385(4) .
C32 C37 1.505(4) .
C27 H27 0.9500 .
C27 C28 1.378(4) .
C2 C1 1.408(4) .
C2 C3 1.387(4) .
C2 C7 1.496(4) .
C20 H20 0.9500 .
C20 C19 1.387(4) .
C20 C21 1.392(4) .
C1 N1 1.421(3) .
C35 H35 0.9500 .
C42 H42 0.9500 .
C42 C41 1.402(4) .
C42 C43 1.367(5) .
C41 C46 1.498(4) .
C28 H28 0.9500 .
C45 C44 1.394(4) .
C45 C48 1.513(4) .
C19 C18 1.381(4) .
C19 C23 1.502(4) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C4 H4 0.9500 .
C4 C3 1.386(4) .
C4 C5 1.373(4) .
C3 H3 0.9500 .
C12 C7 1.408(4) .
C12 C11 1.384(4) .
C12 C15 1.508(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C7 C8 1.402(4) .
C18 H18 0.9500 .
C8 C9 1.393(4) .
C8 C13 1.510(4) .
C21 C24 1.494(4) .
C5 H5 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C9 H9 0.9500 .
C9 C10 1.389(4) .
C43 C44 1.387(5) .
C43 C47 1.522(4) .
C11 H11 0.9500 .
C11 C10 1.383(4) .
C44 H44 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C10 C14 1.510(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
N3 N2 1.320(3) .
N2 N1 1.321(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C51 C51 1.266(16) 2_556
C51 H51C 0.9900 .
C51 H51D 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 C50A 1.449(12) .
C51 C50 1.430(11) .
C49 H49D 0.9800 .
C49 H49E 0.9800 .
C49 H49F 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C49 C50A 1.492(11) .
C49 C50 1.503(12) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C50 H50C 0.9900 .
C50 H50D 0.9900 .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
