#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:08:36 +0300 (Fri, 05 May 2023) $
#$Revision: 283033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/11/7131121.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_7131121
loop_
_publ_author_name
'Mandal, Dipendu'
'Hussain, Zahid'
'Luo, Yong-An'
'Wu, Yile'
'Stephan, Douglas W.'
_publ_section_title
;
 Transient hydroboration and hydroalumination of activated azo-species:
 avenues to NBO and NAlO-heterobicycles.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              780
_journal_page_last               783
_journal_paper_doi               10.1039/d2cc06207k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C32 H47 Al N3 O2, C3 H7'
_chemical_formula_sum            'C35 H54 Al N3 O2'
_chemical_formula_weight         575.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-11-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-01 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.535(4)
_cell_angle_beta                 100.124(4)
_cell_angle_gamma                113.696(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2692(7)
_cell_length_b                   13.0648(8)
_cell_length_c                   13.0788(8)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.73
_cell_measurement_theta_min      3.45
_cell_volume                     1728.94(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40050
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.797
_diffrn_reflns_theta_max         66.797
_diffrn_reflns_theta_min         3.446
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1369 before and 0.0863 after correction.
The Ratio of minimum to maximum transmission is 0.8365.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0581
_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)+(0.0933P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4265
_reflns_number_total             6124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06207k2.cif
_cod_data_source_block           h2
_cod_depositor_comments
'Adding full bibliography for 7131121--7131128.cif.'
_cod_database_code               7131121
_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   0.928
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Uiso: HH(0.05)
 Fixed X: HH(0.086699)
 Fixed Y: HH(0.620001)
 Fixed Z: HH(0.7307)
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00L(H00L), C00P(H00P)
3.b Secondary CH2 refined with riding coordinates:
 C00R(H00N,H00O), C013(H01M,H01N), C015(H01O,H01P)
3.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00J(H00J), C00M(H00M), C00Q(H00Q), C00S(H00S),
 C00T(H00T)
3.d Idealised Me refined as rotating group:
 C00C(H00A,H00C,H00D), C00O(H00F,H00G,H00H), C00U(H00R,H00U,H00V), C00V(H00W,
 H00X,H00Y), C00W(H00Z,H,HA), C00X(H00,HB,HC), C00Y(H1,HD,HE), C00Z(H2,HF,HG),
 C010(H01A,H01B,H01C), C011(H01J,H01K,H01L), C012(H01D,H01E,H01F), C014(H01G,
 H01H,H01I)
;
_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
Al01 Al 0.17085(7) 0.60333(6) 0.64953(5) 0.02655(18) Uani 1 1 d . . . . .
O002 O 0.18858(16) 0.48751(14) 0.57620(12) 0.0329(4) Uani 1 1 d . . . . .
O003 O 0.10430(18) 0.34803(16) 0.44458(15) 0.0441(5) Uani 1 1 d . . . . .
N004 N 0.31477(19) 0.60078(16) 0.76106(14) 0.0283(4) Uani 1 1 d . . . . .
N005 N -0.00653(19) 0.45308(16) 0.46737(14) 0.0275(4) Uani 1 1 d . . . . .
N006 N 0.28363(18) 0.73887(16) 0.59911(15) 0.0283(4) Uani 1 1 d . . . . .
C007 C 0.0975(2) 0.4322(2) 0.49813(18) 0.0309(5) Uani 1 1 d . . . . .
C008 C 0.4415(2) 0.6518(2) 0.75747(18) 0.0310(5) Uani 1 1 d . . . . .
C009 C 0.2283(2) 0.8061(2) 0.53667(19) 0.0319(5) Uani 1 1 d . . . . .
C00A C 0.2771(2) 0.5406(2) 0.85022(18) 0.0334(5) Uani 1 1 d . . . . .
C00B C 0.4870(2) 0.7283(2) 0.6832(2) 0.0340(5) Uani 1 1 d . . . . .
H00B H 0.576325 0.749415 0.676791 0.041 Uiso 1 1 calc R U . . .
C00C C 0.5457(3) 0.6362(2) 0.8371(2) 0.0404(6) Uani 1 1 d . . . . .
H00A H 0.520589 0.631033 0.905563 0.061 Uiso 1 1 calc R U . . .
H00C H 0.630699 0.700391 0.840704 0.061 Uiso 1 1 calc R U . . .
H00D H 0.553594 0.567149 0.816951 0.061 Uiso 1 1 calc R U . . .
C00D C 0.4161(2) 0.7764(2) 0.61827(19) 0.0334(5) Uani 1 1 d . . . . .
C00E C 0.1401(3) 0.9468(2) 0.4195(2) 0.0453(7) Uani 1 1 d . . . . .
H00E H 0.112703 0.996506 0.379434 0.054 Uiso 1 1 calc R U . . .
C00F C 0.1968(3) 0.8844(2) 0.5874(2) 0.0392(6) Uani 1 1 d . . . . .
C00G C 0.2083(2) 0.7926(2) 0.4272(2) 0.0363(6) Uani 1 1 d . . . . .
C00H C 0.2609(2) 0.4277(2) 0.8542(2) 0.0386(6) Uani 1 1 d . . . . .
C00I C 0.2096(3) 0.8954(2) 0.7050(2) 0.0440(7) Uani 1 1 d . . . . .
H00I H 0.213785 0.825238 0.731717 0.053 Uiso 1 1 calc R U . . .
C00J C 0.1660(3) 0.8658(2) 0.3703(2) 0.0424(6) Uani 1 1 d . . . . .
H00J H 0.154765 0.859978 0.296443 0.051 Uiso 1 1 calc R U . . .
C00K C 0.2944(3) 0.3662(2) 0.7729(2) 0.0429(6) Uani 1 1 d . . . . .
H00K H 0.330414 0.419485 0.720441 0.051 Uiso 1 1 calc R U . . .
C00L C 0.2763(3) 0.7189(3) 0.9314(2) 0.0433(6) Uani 1 1 d . . . . .
H00L H 0.288256 0.741759 0.859820 0.052 Uiso 1 1 calc R U . . .
C00M C 0.1541(3) 0.9553(2) 0.5261(2) 0.0444(7) Uani 1 1 d . . . . .
H00M H 0.134423 1.010130 0.558895 0.053 Uiso 1 1 calc R U . . .
C00N C 0.2520(3) 0.5962(2) 0.93116(19) 0.0396(6) Uani 1 1 d . . . . .
C00O C 0.4997(3) 0.8824(2) 0.5740(2) 0.0470(7) Uani 1 1 d . . . . .
H00F H 0.452431 0.888081 0.505305 0.070 Uiso 1 1 calc R U . . .
H00G H 0.583701 0.879850 0.567015 0.070 Uiso 1 1 calc R U . . .
H00H H 0.517109 0.947896 0.620920 0.070 Uiso 1 1 calc R U . . .
C00P C 0.2303(3) 0.7024(3) 0.3692(2) 0.0446(7) Uani 1 1 d . . . . .
H00P H 0.241860 0.649111 0.420311 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.2155(3) 0.3725(3) 0.9397(2) 0.0515(8) Uani 1 1 d . . . . .
H00Q H 0.201976 0.296093 0.943433 0.062 Uiso 1 1 calc R U . . .
C00R C 0.2334(3) 0.3459(3) 0.4557(2) 0.0536(8) Uani 1 1 d . . . . .
H00N H 0.223056 0.270808 0.429545 0.064 Uiso 1 1 calc R U . . .
H00O H 0.275510 0.358768 0.530464 0.064 Uiso 1 1 calc R U . . .
C00S C 0.1901(3) 0.4258(3) 1.0184(3) 0.0587(9) Uani 1 1 d . . . . .
H00S H 0.159362 0.386208 1.075637 0.070 Uiso 1 1 calc R U . . .
C00T C 0.2088(3) 0.5368(3) 1.0151(2) 0.0563(8) Uani 1 1 d . . . . .
H00T H 0.191947 0.573059 1.070597 0.068 Uiso 1 1 calc R U . . .
C00U C 0.1731(3) 0.2650(2) 0.7158(3) 0.0569(8) Uani 1 1 d . . . . .
H00R H 0.133482 0.213693 0.766550 0.085 Uiso 1 1 calc R U . . .
H00U H 0.199843 0.225897 0.666181 0.085 Uiso 1 1 calc R U . . .
H00V H 0.108294 0.290646 0.678243 0.085 Uiso 1 1 calc R U . . .
C00V C 0.4007(3) 0.3258(3) 0.8224(3) 0.0582(8) Uani 1 1 d . . . . .
H00W H 0.477143 0.389226 0.862201 0.087 Uiso 1 1 calc R U . . .
H00X H 0.428407 0.294363 0.767356 0.087 Uiso 1 1 calc R U . . .
H00Y H 0.364211 0.267943 0.869140 0.087 Uiso 1 1 calc R U . . .
C00W C 0.1124(3) 0.6360(3) 0.2830(2) 0.0525(7) Uani 1 1 d . . . . .
H00Z H 0.030923 0.612240 0.310717 0.079 Uiso 1 1 calc R U . . .
H H 0.122003 0.569783 0.256893 0.079 Uiso 1 1 calc R U . . .
HA H 0.108325 0.683320 0.225931 0.079 Uiso 1 1 calc R U . . .
C00X C 0.4035(3) 0.7928(3) 1.0076(2) 0.0561(8) Uani 1 1 d . . . . .
H00 H 0.397130 0.769395 1.078107 0.084 Uiso 1 1 calc R U . . .
HB H 0.415573 0.871375 1.006638 0.084 Uiso 1 1 calc R U . . .
HC H 0.478993 0.784970 0.986757 0.084 Uiso 1 1 calc R U . . .
C00Y C 0.0893(4) 0.9051(3) 0.7358(3) 0.0663(9) Uani 1 1 d . . . . .
H1 H 0.086854 0.976591 0.716226 0.100 Uiso 1 1 calc R U . . .
HD H 0.095486 0.901963 0.811253 0.100 Uiso 1 1 calc R U . . .
HE H 0.008430 0.842978 0.699462 0.100 Uiso 1 1 calc R U . . .
C00Z C 0.1601(4) 0.7405(3) 0.9547(3) 0.0637(9) Uani 1 1 d . . . . .
H2 H 0.079875 0.694458 0.904231 0.096 Uiso 1 1 calc R U . . .
HF H 0.178291 0.820026 0.949557 0.096 Uiso 1 1 calc R U . . .
HG H 0.147343 0.720972 1.025324 0.096 Uiso 1 1 calc R U . . .
C010 C 0.3354(4) 0.9926(4) 0.7571(3) 0.0816(12) Uani 1 1 d . . . . .
H01A H 0.411782 0.981127 0.742494 0.122 Uiso 1 1 calc R U . . .
H01B H 0.339644 0.997108 0.832575 0.122 Uiso 1 1 calc R U . . .
H01C H 0.336395 1.062555 0.730014 0.122 Uiso 1 1 calc R U . . .
C011 C 0.7210(4) 0.9727(3) 0.8683(3) 0.0750(11) Uani 1 1 d . . . . .
H01J H 0.744015 0.969022 0.799958 0.113 Uiso 1 1 calc R U . . .
H01K H 0.731718 1.049156 0.887000 0.113 Uiso 1 1 calc R U . . .
H01L H 0.628979 0.920378 0.865611 0.113 Uiso 1 1 calc R U . . .
C012 C 0.3530(4) 0.7486(4) 0.3200(3) 0.0861(13) Uani 1 1 d . . . . .
H01D H 0.348498 0.807226 0.275285 0.129 Uiso 1 1 calc R U . . .
H01E H 0.356797 0.687816 0.278152 0.129 Uiso 1 1 calc R U . . .
H01F H 0.432315 0.780417 0.375135 0.129 Uiso 1 1 calc R U . . .
C013 C 0.9538(4) 1.0156(3) 0.9616(3) 0.0697(10) Uani 1 1 d . . . . .
H01M H 0.966229 1.092777 0.982873 0.084 Uiso 1 1 calc R U . . .
H01N H 0.978703 1.016806 0.892553 0.084 Uiso 1 1 calc R U . . .
C014 C 0.3214(4) 0.4336(4) 0.3967(4) 0.0839(13) Uani 1 1 d . . . . .
H01G H 0.276400 0.425432 0.323932 0.126 Uiso 1 1 calc R U . . .
H01H H 0.403836 0.424108 0.399513 0.126 Uiso 1 1 calc R U . . .
H01I H 0.341333 0.508399 0.428417 0.126 Uiso 1 1 calc R U . . .
C015 C 0.8119(4) 0.9407(3) 0.9502(3) 0.0750(11) Uani 1 1 d . . . . .
H01O H 0.785485 0.941761 1.018373 0.090 Uiso 1 1 calc R U . . .
H01P H 0.799310 0.862986 0.931128 0.090 Uiso 1 1 calc R U . . .
HH H 0.086699 0.620001 0.730700 0.050 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O002 Al01 N004 86.83(8) . . ?
O002 Al01 N005 77.13(7) . 2_566 ?
O002 Al01 N006 104.73(9) . . ?
O002 Al01 HH 139.84(7) . . ?
N004 Al01 N005 159.86(8) . 2_566 ?
N004 Al01 HH 93.82(6) . . ?
N005 Al01 HH 90.78(6) 2_566 . ?
N006 Al01 N004 93.88(8) . . ?
N006 Al01 N005 101.85(8) . 2_566 ?
N006 Al01 HH 115.25(7) . . ?
C007 O002 Al01 118.35(14) . . ?
C007 O003 C00R 116.6(2) . . ?
C008 N004 Al01 123.38(16) . . ?
C008 N004 C00A 118.99(18) . . ?
C00A N004 Al01 117.62(15) . . ?
N005 N005 Al01 113.85(17) 2_566 2_566 ?
C007 N005 Al01 138.28(16) . 2_566 ?
C007 N005 N005 107.7(2) . 2_566 ?
C009 N006 Al01 120.77(15) . . ?
C00D N006 Al01 122.85(16) . . ?
C00D N006 C009 116.37(19) . . ?
O002 C007 O003 120.7(2) . . ?
O002 C007 N005 122.8(2) . . ?
N005 C007 O003 116.5(2) . . ?
N004 C008 C00B 122.0(2) . . ?
N004 C008 C00C 121.4(2) . . ?
C00B C008 C00C 116.5(2) . . ?
C00F C009 N006 118.9(2) . . ?
C00F C009 C00G 121.4(2) . . ?
C00G C009 N006 119.7(2) . . ?
C00H C00A N004 120.9(2) . . ?
C00N C00A N004 118.0(2) . . ?
C00N C00A C00H 121.1(2) . . ?
C008 C00B H00B 116.3 . . ?
C00D C00B C008 127.4(2) . . ?
C00D C00B H00B 116.3 . . ?
C008 C00C H00A 109.5 . . ?
C008 C00C H00C 109.5 . . ?
C008 C00C H00D 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00A C00C H00D 109.5 . . ?
H00C C00C H00D 109.5 . . ?
N006 C00D C00B 124.5(2) . . ?
N006 C00D C00O 120.4(2) . . ?
C00B C00D C00O 115.0(2) . . ?
C00J C00E H00E 120.0 . . ?
C00M C00E H00E 120.0 . . ?
C00M C00E C00J 120.1(2) . . ?
C009 C00F C00I 122.3(2) . . ?
C00M C00F C009 118.0(2) . . ?
C00M C00F C00I 119.7(2) . . ?
C009 C00G C00P 123.0(2) . . ?
C00J C00G C009 117.9(2) . . ?
C00J C00G C00P 119.1(2) . . ?
C00A C00H C00K 123.3(2) . . ?
C00Q C00H C00A 117.6(3) . . ?
C00Q C00H C00K 119.1(3) . . ?
C00F C00I H00I 107.4 . . ?
C00F C00I C00Y 111.8(2) . . ?
C00Y C00I H00I 107.4 . . ?
C010 C00I C00F 112.0(3) . . ?
C010 C00I H00I 107.4 . . ?
C010 C00I C00Y 110.5(3) . . ?
C00E C00J C00G 121.2(3) . . ?
C00E C00J H00J 119.4 . . ?
C00G C00J H00J 119.4 . . ?
C00H C00K H00K 108.3 . . ?
C00H C00K C00U 112.2(3) . . ?
C00H C00K C00V 111.0(2) . . ?
C00U C00K H00K 108.3 . . ?
C00U C00K C00V 108.7(2) . . ?
C00V C00K H00K 108.3 . . ?
C00N C00L H00L 107.4 . . ?
C00N C00L C00X 111.5(2) . . ?
C00N C00L C00Z 112.6(3) . . ?
C00X C00L H00L 107.4 . . ?
C00Z C00L H00L 107.4 . . ?
C00Z C00L C00X 110.2(3) . . ?
C00E C00M C00F 121.2(3) . . ?
C00E C00M H00M 119.4 . . ?
C00F C00M H00M 119.4 . . ?
C00A C00N C00L 121.9(2) . . ?
C00T C00N C00A 118.4(3) . . ?
C00T C00N C00L 119.7(3) . . ?
C00D C00O H00F 109.5 . . ?
C00D C00O H00G 109.5 . . ?
C00D C00O H00H 109.5 . . ?
H00F C00O H00G 109.5 . . ?
H00F C00O H00H 109.5 . . ?
H00G C00O H00H 109.5 . . ?
C00G C00P H00P 107.9 . . ?
C00G C00P C00W 111.8(2) . . ?
C00G C00P C012 113.4(3) . . ?
C00W C00P H00P 107.9 . . ?
C00W C00P C012 107.7(3) . . ?
C012 C00P H00P 107.9 . . ?
C00H C00Q H00Q 119.2 . . ?
C00S C00Q C00H 121.6(3) . . ?
C00S C00Q H00Q 119.2 . . ?
O003 C00R H00N 109.2 . . ?
O003 C00R H00O 109.2 . . ?
O003 C00R C014 111.8(3) . . ?
H00N C00R H00O 107.9 . . ?
C014 C00R H00N 109.2 . . ?
C014 C00R H00O 109.2 . . ?
C00Q C00S H00S 119.8 . . ?
C00Q C00S C00T 120.5(3) . . ?
C00T C00S H00S 119.8 . . ?
C00N C00T H00T 119.6 . . ?
C00S C00T C00N 120.8(3) . . ?
C00S C00T H00T 119.6 . . ?
C00K C00U H00R 109.5 . . ?
C00K C00U H00U 109.5 . . ?
C00K C00U H00V 109.5 . . ?
H00R C00U H00U 109.5 . . ?
H00R C00U H00V 109.5 . . ?
H00U C00U H00V 109.5 . . ?
C00K C00V H00W 109.5 . . ?
C00K C00V H00X 109.5 . . ?
C00K C00V H00Y 109.5 . . ?
H00W C00V H00X 109.5 . . ?
H00W C00V H00Y 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
C00P C00W H00Z 109.5 . . ?
C00P C00W H 109.5 . . ?
C00P C00W HA 109.5 . . ?
H00Z C00W H 109.5 . . ?
H00Z C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
C00L C00X H00 109.5 . . ?
C00L C00X HB 109.5 . . ?
C00L C00X HC 109.5 . . ?
H00 C00X HB 109.5 . . ?
H00 C00X HC 109.5 . . ?
HB C00X HC 109.5 . . ?
C00I C00Y H1 109.5 . . ?
C00I C00Y HD 109.5 . . ?
C00I C00Y HE 109.5 . . ?
H1 C00Y HD 109.5 . . ?
H1 C00Y HE 109.5 . . ?
HD C00Y HE 109.5 . . ?
C00L C00Z H2 109.5 . . ?
C00L C00Z HF 109.5 . . ?
C00L C00Z HG 109.5 . . ?
H2 C00Z HF 109.5 . . ?
H2 C00Z HG 109.5 . . ?
HF C00Z HG 109.5 . . ?
C00I C010 H01A 109.5 . . ?
C00I C010 H01B 109.5 . . ?
C00I C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
H01J C011 H01K 109.5 . . ?
H01J C011 H01L 109.5 . . ?
H01K C011 H01L 109.5 . . ?
C015 C011 H01J 109.5 . . ?
C015 C011 H01K 109.5 . . ?
C015 C011 H01L 109.5 . . ?
C00P C012 H01D 109.5 . . ?
C00P C012 H01E 109.5 . . ?
C00P C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C013 C013 H01M 108.4 2_777 . ?
C013 C013 H01N 108.4 2_777 . ?
H01M C013 H01N 107.5 . . ?
C015 C013 C013 115.3(4) . 2_777 ?
C015 C013 H01M 108.4 . . ?
C015 C013 H01N 108.4 . . ?
C00R C014 H01G 109.5 . . ?
C00R C014 H01H 109.5 . . ?
C00R C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C011 C015 H01O 108.8 . . ?
C011 C015 H01P 108.8 . . ?
C013 C015 C011 113.9(3) . . ?
C013 C015 H01O 108.8 . . ?
C013 C015 H01P 108.8 . . ?
H01O C015 H01P 107.7 . . ?
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
Al01 O002 1.8796(17) . ?
Al01 N004 1.9930(19) . ?
Al01 N005 2.048(2) 2_566 ?
Al01 N006 1.922(2) . ?
Al01 HH 1.6091(7) . ?
O002 C007 1.281(3) . ?
O003 C007 1.334(3) . ?
O003 C00R 1.448(3) . ?
N004 C008 1.321(3) . ?
N004 C00A 1.443(3) . ?
N005 N005 1.430(4) 2_566 ?
N005 C007 1.305(3) . ?
N006 C009 1.449(3) . ?
N006 C00D 1.345(3) . ?
C008 C00B 1.410(3) . ?
C008 C00C 1.507(3) . ?
C009 C00F 1.406(4) . ?
C009 C00G 1.407(4) . ?
C00A C00H 1.414(4) . ?
C00A C00N 1.409(4) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.388(3) . ?
C00C H00A 0.9800 . ?
C00C H00C 0.9800 . ?
C00C H00D 0.9800 . ?
C00D C00O 1.517(4) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.385(4) . ?
C00E C00M 1.374(4) . ?
C00F C00I 1.519(4) . ?
C00F C00M 1.403(3) . ?
C00G C00J 1.397(3) . ?
C00G C00P 1.520(4) . ?
C00H C00K 1.511(4) . ?
C00H C00Q 1.397(4) . ?
C00I H00I 1.0000 . ?
C00I C00Y 1.532(4) . ?
C00I C010 1.511(5) . ?
C00J H00J 0.9500 . ?
C00K H00K 1.0000 . ?
C00K C00U 1.531(4) . ?
C00K C00V 1.542(4) . ?
C00L H00L 1.0000 . ?
C00L C00N 1.514(4) . ?
C00L C00X 1.532(4) . ?
C00L C00Z 1.525(4) . ?
C00M H00M 0.9500 . ?
C00N C00T 1.394(4) . ?
C00O H00F 0.9800 . ?
C00O H00G 0.9800 . ?
C00O H00H 0.9800 . ?
C00P H00P 1.0000 . ?
C00P C00W 1.523(4) . ?
C00P C012 1.529(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.370(5) . ?
C00R H00N 0.9900 . ?
C00R H00O 0.9900 . ?
C00R C014 1.504(6) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.381(5) . ?
C00T H00T 0.9500 . ?
C00U H00R 0.9800 . ?
C00U H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00V H00Y 0.9800 . ?
C00W H00Z 0.9800 . ?
C00W H 0.9800 . ?
C00W HA 0.9800 . ?
C00X H00 0.9800 . ?
C00X HB 0.9800 . ?
C00X HC 0.9800 . ?
C00Y H1 0.9800 . ?
C00Y HD 0.9800 . ?
C00Y HE 0.9800 . ?
C00Z H2 0.9800 . ?
C00Z HF 0.9800 . ?
C00Z HG 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01J 0.9800 . ?
C011 H01K 0.9800 . ?
C011 H01L 0.9800 . ?
C011 C015 1.529(6) . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 C013 1.498(8) 2_777 ?
C013 H01M 0.9900 . ?
C013 H01N 0.9900 . ?
C013 C015 1.481(6) . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H01O 0.9900 . ?
C015 H01P 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al01 O002 C007 O003 -178.89(18) . . . . ?
Al01 O002 C007 N005 0.2(3) . . . . ?
Al01 N004 C008 C00B 11.1(3) . . . . ?
Al01 N004 C008 C00C -172.66(18) . . . . ?
Al01 N004 C00A C00H 94.5(2) . . . . ?
Al01 N004 C00A C00N -83.0(2) . . . . ?
Al01 N005 C007 O002 177.55(17) 2_566 . . . ?
Al01 N005 C007 O003 -3.3(4) 2_566 . . . ?
Al01 N006 C009 C00F 84.1(3) . . . . ?
Al01 N006 C009 C00G -96.4(2) . . . . ?
Al01 N006 C00D C00B -5.9(4) . . . . ?
Al01 N006 C00D C00O 178.4(2) . . . . ?
N004 Al01 O002 C007 166.02(18) . . . . ?
N004 C008 C00B C00D 12.3(4) . . . . ?
N004 C00A C00H C00K 6.4(4) . . . . ?
N004 C00A C00H C00Q -175.7(2) . . . . ?
N004 C00A C00N C00L -6.1(4) . . . . ?
N004 C00A C00N C00T 176.7(2) . . . . ?
N005 Al01 O002 C007 -1.73(17) 2_566 . . . ?
N005 N005 C007 O002 2.2(3) 2_566 . . . ?
N005 N005 C007 O003 -178.7(2) 2_566 . . . ?
N006 Al01 O002 C007 -100.80(18) . . . . ?
N006 C009 C00F C00I -4.4(4) . . . . ?
N006 C009 C00F C00M 174.6(2) . . . . ?
N006 C009 C00G C00J -174.4(2) . . . . ?
N006 C009 C00G C00P 5.8(4) . . . . ?
C007 O003 C00R C014 -74.6(3) . . . . ?
C008 N004 C00A C00H -86.0(3) . . . . ?
C008 N004 C00A C00N 96.5(3) . . . . ?
C008 C00B C00D N006 -15.6(4) . . . . ?
C008 C00B C00D C00O 160.3(3) . . . . ?
C009 N006 C00D C00B 174.6(2) . . . . ?
C009 N006 C00D C00O -1.1(3) . . . . ?
C009 C00F C00I C00Y -135.5(3) . . . . ?
C009 C00F C00I C010 99.8(3) . . . . ?
C009 C00F C00M C00E 1.6(4) . . . . ?
C009 C00G C00J C00E -2.2(4) . . . . ?
C009 C00G C00P C00W 129.8(3) . . . . ?
C009 C00G C00P C012 -108.2(3) . . . . ?
C00A N004 C008 C00B -168.3(2) . . . . ?
C00A N004 C008 C00C 7.9(3) . . . . ?
C00A C00H C00K C00U -117.9(3) . . . . ?
C00A C00H C00K C00V 120.2(3) . . . . ?
C00A C00H C00Q C00S -1.4(4) . . . . ?
C00A C00N C00T C00S -0.5(4) . . . . ?
C00C C008 C00B C00D -164.1(3) . . . . ?
C00D N006 C009 C00F -96.4(3) . . . . ?
C00D N006 C009 C00G 83.1(3) . . . . ?
C00F C009 C00G C00J 5.1(4) . . . . ?
C00F C009 C00G C00P -174.8(2) . . . . ?
C00G C009 C00F C00I 176.2(3) . . . . ?
C00G C009 C00F C00M -4.8(4) . . . . ?
C00H C00A C00N C00L 176.4(2) . . . . ?
C00H C00A C00N C00T -0.9(4) . . . . ?
C00H C00Q C00S C00T 0.1(5) . . . . ?
C00I C00F C00M C00E -179.4(3) . . . . ?
C00J C00E C00M C00F 1.2(4) . . . . ?
C00J C00G C00P C00W -50.1(3) . . . . ?
C00J C00G C00P C012 71.9(4) . . . . ?
C00K C00H C00Q C00S 176.7(3) . . . . ?
C00L C00N C00T C00S -177.8(3) . . . . ?
C00M C00E C00J C00G -0.9(4) . . . . ?
C00M C00F C00I C00Y 45.5(4) . . . . ?
C00M C00F C00I C010 -79.2(4) . . . . ?
C00N C00A C00H C00K -176.1(2) . . . . ?
C00N C00A C00H C00Q 1.8(4) . . . . ?
C00P C00G C00J C00E 177.7(3) . . . . ?
C00Q C00H C00K C00U 64.2(3) . . . . ?
C00Q C00H C00K C00V -57.7(3) . . . . ?
C00Q C00S C00T C00N 0.9(5) . . . . ?
C00R O003 C007 O002 -19.4(4) . . . . ?
C00R O003 C007 N005 161.5(2) . . . . ?
C00X C00L C00N C00A -103.3(3) . . . . ?
C00X C00L C00N C00T 74.0(3) . . . . ?
C00Z C00L C00N C00A 132.2(3) . . . . ?
C00Z C00L C00N C00T -50.5(3) . . . . ?
C013 C013 C015 C011 -177.9(4) 2_777 . . . ?
