#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:28:04 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298152 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/37/1573749.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_1573749
loop_
_publ_author_name
'Riu, Martin-Louis Y'
'Shan, Jing-Ran'
'Houk, K. N.'
'Nava, Matthew'
_publ_section_title
;
 Metal-ligand cooperativity enables zero-valent metal transfer.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3888
_journal_page_last               3894
_journal_paper_doi               10.1039/d4sc07938h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C31 H62 Al N3 O4'
_chemical_formula_weight         567.81
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-10 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                118.532(2)
_cell_angle_beta                 91.442(2)
_cell_angle_gamma                90.128(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7623(4)
_cell_length_b                   12.4407(5)
_cell_length_c                   12.9344(5)
_cell_measurement_reflns_used    8465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.76
_cell_volume                     1662.09(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.962
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7779
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.502
_diffrn_reflns_theta_min         3.759
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.753056
_exptl_absorpt_correction_T_min  0.672247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0493
_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)+(0.0604P)²+2.2891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6677
_reflns_number_total             7779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07938h2.cif
_cod_data_source_block           nava2307
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573748--1573752.cif.
;
_cod_database_code               1573749
_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_min   0.737
_shelx_estimated_absorpt_t_max   0.835
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 0.64803(6) 0.66450(6) 0.30752(6) 0.01520(18) Uani 1 1 d . . . . .
O1 O 0.66998(14) 0.71720(14) 0.20681(14) 0.0188(4) Uani 1 1 d . . . . .
O2 O 0.65530(14) 0.51114(14) 0.27189(14) 0.0180(4) Uani 1 1 d . . . . .
O3 O 0.67840(14) 0.77541(14) 0.45217(14) 0.0185(4) Uani 1 1 d . . . . .
O4 O 0.48553(13) 0.66813(14) 0.30022(15) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.77142(16) 0.78995(17) 0.21761(17) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.72345(16) 0.41648(17) 0.18297(17) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.74259(16) 0.74380(17) 0.53094(17) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.7329(2) 0.9110(2) 0.2334(2) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.6830(2) 0.9793(2) 0.3557(2) 0.0215(5) Uani 1 1 d . . . . .
H2A H 0.667633 1.063948 0.374265 0.032 Uiso 1 1 calc R U . . .
H2B H 0.737408 0.979047 0.414252 0.032 Uiso 1 1 calc R U . . .
H2C H 0.611983 0.938790 0.357170 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6428(2) 0.9057(2) 0.1431(2) 0.0239(5) Uani 1 1 d . . . . .
H3A H 0.607059 0.985782 0.172578 0.036 Uiso 1 1 calc R U . . .
H3B H 0.584735 0.843716 0.130547 0.036 Uiso 1 1 calc R U . . .
H3C H 0.678979 0.884364 0.068410 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8392(2) 0.9828(2) 0.2333(2) 0.0219(5) Uani 1 1 d . . . . .
H4A H 0.815219 1.061229 0.238091 0.026 Uiso 1 1 calc R U . . .
H4B H 0.886697 1.002083 0.304458 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9106(2) 0.9153(2) 0.1258(2) 0.0267(6) Uani 1 1 d . . . . .
H5A H 0.979226 0.964606 0.132234 0.032 Uiso 1 1 calc R U . . .
H5B H 0.866354 0.900513 0.053939 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9447(2) 0.7943(2) 0.1189(2) 0.0255(6) Uani 1 1 d . . . . .
H6A H 0.993900 0.811040 0.188292 0.031 Uiso 1 1 calc R U . . .
H6B H 0.989846 0.748128 0.047708 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8430(2) 0.7150(2) 0.1143(2) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.7800(2) 0.6594(2) -0.0066(2) 0.0258(6) Uani 1 1 d . . . . .
H8A H 0.820432 0.587168 -0.063174 0.039 Uiso 1 1 calc R U . . .
H8B H 0.777141 0.720177 -0.034416 0.039 Uiso 1 1 calc R U . . .
H8C H 0.702418 0.635647 0.000863 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8892(2) 0.6103(2) 0.1333(2) 0.0257(6) Uani 1 1 d . . . . .
H9A H 0.943747 0.563427 0.072379 0.039 Uiso 1 1 calc R U . . .
H9B H 0.826194 0.556355 0.128672 0.039 Uiso 1 1 calc R U . . .
H9C H 0.927277 0.644179 0.211055 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6448(2) 0.3328(2) 0.0850(2) 0.0189(5) Uani 1 1 d . . . . .
C11 C 0.5450(2) 0.2787(2) 0.1218(2) 0.0220(5) Uani 1 1 d . . . . .
H11A H 0.480315 0.261286 0.066592 0.033 Uiso 1 1 calc R U . . .
H11B H 0.522567 0.337738 0.201374 0.033 Uiso 1 1 calc R U . . .
H11C H 0.568877 0.202828 0.120863 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5967(2) 0.4055(2) 0.0271(2) 0.0223(5) Uani 1 1 d . . . . .
H12A H 0.552239 0.350687 -0.044078 0.033 Uiso 1 1 calc R U . . .
H12B H 0.659429 0.442584 0.005898 0.033 Uiso 1 1 calc R U . . .
H12C H 0.547718 0.470009 0.082132 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7176(2) 0.2303(2) -0.0062(2) 0.0233(5) Uani 1 1 d . . . . .
H13A H 0.666994 0.170170 -0.070165 0.028 Uiso 1 1 calc R U . . .
H13B H 0.769394 0.266031 -0.041326 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7879(2) 0.1642(2) 0.0459(2) 0.0248(6) Uani 1 1 d . . . . .
H14A H 0.836780 0.103116 -0.014841 0.030 Uiso 1 1 calc R U . . .
H14B H 0.736983 0.120734 0.074082 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8613(2) 0.2583(2) 0.1483(2) 0.0226(5) Uani 1 1 d . . . . .
H15A H 0.917340 0.294323 0.117223 0.027 Uiso 1 1 calc R U . . .
H15B H 0.904199 0.216163 0.184921 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7933(2) 0.3619(2) 0.2433(2) 0.0185(5) Uani 1 1 d . . . . .
C17 C 0.8777(2) 0.4615(2) 0.3271(2) 0.0235(5) Uani 1 1 d . . . . .
H17A H 0.930773 0.426605 0.362290 0.035 Uiso 1 1 calc R U . . .
H17B H 0.836113 0.528157 0.389481 0.035 Uiso 1 1 calc R U . . .
H17C H 0.920245 0.493384 0.283115 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7276(2) 0.3165(2) 0.3172(2) 0.0213(5) Uani 1 1 d . . . . .
H18A H 0.781419 0.300886 0.367432 0.032 Uiso 1 1 calc R U . . .
H18B H 0.685924 0.240733 0.264596 0.032 Uiso 1 1 calc R U . . .
H18C H 0.673845 0.378993 0.366521 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8445(2) 0.8272(2) 0.5767(2) 0.0192(5) Uani 1 1 d . . . . .
C20 C 0.9188(2) 0.7999(2) 0.4718(2) 0.0218(5) Uani 1 1 d . . . . .
H20A H 0.991337 0.844709 0.500133 0.033 Uiso 1 1 calc R U . . .
H20B H 0.879613 0.825611 0.419627 0.033 Uiso 1 1 calc R U . . .
H20C H 0.932968 0.711887 0.428347 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8187(2) 0.9651(2) 0.6382(2) 0.0235(6) Uani 1 1 d . . . . .
H21A H 0.886066 1.010993 0.636944 0.035 Uiso 1 1 calc R U . . .
H21B H 0.798775 0.991850 0.719912 0.035 Uiso 1 1 calc R U . . .
H21C H 0.754986 0.980158 0.596753 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9094(2) 0.7911(2) 0.6589(2) 0.0224(5) Uani 1 1 d . . . . .
H22A H 0.939149 0.707572 0.611799 0.027 Uiso 1 1 calc R U . . .
H22B H 0.975428 0.847498 0.695057 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8382(2) 0.7934(2) 0.7564(2) 0.0250(6) Uani 1 1 d . . . . .
H23A H 0.814982 0.878218 0.809895 0.030 Uiso 1 1 calc R U . . .
H23B H 0.883359 0.763523 0.802865 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7329(2) 0.7116(2) 0.7012(2) 0.0228(5) Uani 1 1 d . . . . .
H24A H 0.684010 0.717226 0.764697 0.027 Uiso 1 1 calc R U . . .
H24B H 0.757042 0.625590 0.655544 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6634(2) 0.7460(2) 0.6199(2) 0.0184(5) Uani 1 1 d . . . . .
C26 C 0.5984(2) 0.8653(2) 0.6904(2) 0.0245(6) Uani 1 1 d . . . . .
H26A H 0.533740 0.849510 0.727860 0.037 Uiso 1 1 calc R U . . .
H26B H 0.570647 0.895706 0.637228 0.037 Uiso 1 1 calc R U . . .
H26C H 0.649367 0.926740 0.751063 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5750(2) 0.6443(2) 0.5529(2) 0.0219(5) Uani 1 1 d . . . . .
H27A H 0.534586 0.626644 0.608568 0.033 Uiso 1 1 calc R U . . .
H27B H 0.613095 0.570449 0.495950 0.033 Uiso 1 1 calc R U . . .
H27C H 0.520542 0.670708 0.511258 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4056(2) 0.5704(2) 0.2873(2) 0.0211(5) Uani 1 1 d . . . . .
H28A H 0.437010 0.524681 0.326307 0.025 Uiso 1 1 calc R U . . .
H28B H 0.389459 0.512313 0.203142 0.025 Uiso 1 1 calc R U . . .
C29 C 0.2990(2) 0.6373(2) 0.3467(2) 0.0261(6) Uani 1 1 d . . . . .
H29A H 0.304035 0.667222 0.432680 0.031 Uiso 1 1 calc R U . . .
H29B H 0.230401 0.584288 0.313298 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2980(2) 0.7435(2) 0.3184(3) 0.0283(6) Uani 1 1 d . . . . .
H30A H 0.268704 0.716646 0.237142 0.034 Uiso 1 1 calc R U . . .
H30B H 0.251295 0.811628 0.374317 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4226(2) 0.7809(2) 0.3320(2) 0.0240(6) Uani 1 1 d . . . . .
H31A H 0.440960 0.814850 0.278919 0.029 Uiso 1 1 calc R U . . .
H31B H 0.441618 0.843227 0.414109 0.029 Uiso 1 1 calc R 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'
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'
Al Al 0.2130 0.2455 '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
O2 Al1 O1 123.39(8) . . ?
O2 Al1 O3 118.72(8) . . ?
O1 Al1 O3 112.72(8) . . ?
O2 Al1 O4 95.39(8) . . ?
O1 Al1 O4 95.90(8) . . ?
O3 Al1 O4 101.76(8) . . ?
N1 O1 Al1 120.15(13) . . ?
N2 O2 Al1 127.97(13) . . ?
N3 O3 Al1 120.07(13) . . ?
C31 O4 C28 109.42(17) . . ?
C31 O4 Al1 122.71(14) . . ?
C28 O4 Al1 126.75(14) . . ?
O1 N1 C1 107.49(16) . . ?
O1 N1 C7 107.39(16) . . ?
C1 N1 C7 117.49(19) . . ?
O2 N2 C16 107.12(17) . . ?
O2 N2 C10 107.61(17) . . ?
C16 N2 C10 117.32(18) . . ?
O3 N3 C25 107.84(17) . . ?
O3 N3 C19 107.77(16) . . ?
C25 N3 C19 116.80(18) . . ?
N1 C1 C2 107.10(19) . . ?
N1 C1 C4 107.31(19) . . ?
C2 C1 C4 107.43(19) . . ?
N1 C1 C3 115.46(19) . . ?
C2 C1 C3 108.2(2) . . ?
C4 C1 C3 111.0(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 113.9(2) . . ?
C5 C4 H4A 108.8 . . ?
C1 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C1 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 107.9(2) . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 C7 113.3(2) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 C6 107.91(19) . . ?
N1 C7 C9 106.18(19) . . ?
C6 C7 C9 107.5(2) . . ?
N1 C7 C8 115.2(2) . . ?
C6 C7 C8 111.1(2) . . ?
C9 C7 C8 108.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 107.12(19) . . ?
N2 C10 C13 106.99(19) . . ?
C12 C10 C13 107.4(2) . . ?
N2 C10 C11 115.2(2) . . ?
C12 C10 C11 108.9(2) . . ?
C13 C10 C11 110.86(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 113.1(2) . . ?
C14 C13 H13A 109.0 . . ?
C10 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 108.7(2) . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C16 113.7(2) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N2 C16 C15 106.99(19) . . ?
N2 C16 C17 106.97(18) . . ?
C15 C16 C17 108.0(2) . . ?
N2 C16 C18 116.11(19) . . ?
C15 C16 C18 111.11(19) . . ?
C17 C16 C18 107.3(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C22 106.07(19) . . ?
N3 C19 C20 107.48(19) . . ?
C22 C19 C20 108.4(2) . . ?
N3 C19 C21 115.30(19) . . ?
C22 C19 C21 111.6(2) . . ?
C20 C19 C21 107.7(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 113.9(2) . . ?
C23 C22 H22A 108.8 . . ?
C19 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C19 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 108.9(2) . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C25 113.0(2) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N3 C25 C27 106.60(19) . . ?
N3 C25 C24 106.76(19) . . ?
C27 C25 C24 107.8(2) . . ?
N3 C25 C26 116.5(2) . . ?
C27 C25 C26 107.3(2) . . ?
C24 C25 C26 111.5(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 C29 104.54(19) . . ?
O4 C28 H28A 110.8 . . ?
C29 C28 H28A 110.8 . . ?
O4 C28 H28B 110.8 . . ?
C29 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C28 C29 C30 102.1(2) . . ?
C28 C29 H29A 111.4 . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
C30 C29 H29B 111.4 . . ?
H29A C29 H29B 109.2 . . ?
C31 C30 C29 102.7(2) . . ?
C31 C30 H30A 111.2 . . ?
C29 C30 H30A 111.2 . . ?
C31 C30 H30B 111.2 . . ?
C29 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
O4 C31 C30 105.24(19) . . ?
O4 C31 H31A 110.7 . . ?
C30 C31 H31A 110.7 . . ?
O4 C31 H31B 110.7 . . ?
C30 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
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 O2 1.7385(16) . ?
Al1 O1 1.7394(17) . ?
Al1 O3 1.7407(17) . ?
Al1 O4 1.9130(17) . ?
O1 N1 1.459(2) . ?
O2 N2 1.452(2) . ?
O3 N3 1.452(2) . ?
O4 C31 1.467(3) . ?
O4 C28 1.478(3) . ?
N1 C1 1.493(3) . ?
N1 C7 1.495(3) . ?
N2 C16 1.490(3) . ?
N2 C10 1.491(3) . ?
N3 C25 1.489(3) . ?
N3 C19 1.496(3) . ?
C1 C2 1.528(4) . ?
C1 C4 1.535(3) . ?
C1 C3 1.535(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.514(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.531(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.535(3) . ?
C7 C8 1.543(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.526(3) . ?
C10 C13 1.539(3) . ?
C10 C11 1.545(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.524(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.534(3) . ?
C16 C18 1.542(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.529(3) . ?
C19 C20 1.530(4) . ?
C19 C21 1.542(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.520(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.531(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.528(3) . ?
C25 C26 1.538(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.516(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.517(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
