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#$Date: 2024-04-05 02:25:05 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715397.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_7715397
loop_
_publ_author_name
'Werner, Luis'
'Hagn, Julika'
'Gerstner, Alexander'
'Radius, Udo'
_publ_section_title
;
 NHC-ligated indenyl- and fluorenyl-substituted Alanes and Gallanes:
 synthons towards indenyl- and fluorenyl-bridged
 (AlC)ₙ-heterocycles (n = 2,3).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5932
_journal_page_last               5946
_journal_paper_doi               10.1039/d4dt00244j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H58 Al2 N4'
_chemical_formula_sum            'C48 H58 Al2 N4'
_chemical_formula_weight         744.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.420(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6278(2)
_cell_length_b                   16.1570(2)
_cell_length_c                   21.6852(4)
_cell_measurement_reflns_used    13448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9350
_cell_measurement_theta_min      3.5040
_cell_volume                     4243.93(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23665
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         77.656
_diffrn_reflns_theta_min         3.464
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0603P)²+1.7495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7089
_reflns_number_total             8214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00244j2.cif
_cod_data_source_block           compound_21
_cod_depositor_comments
'Adding full bibliography for 7715387--7715402.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715397
_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   0.885
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.22428(3) 0.24906(2) 0.80596(2) 0.01462(10) Uani 1 1 d . . . . .
Al02 Al 0.28907(3) 0.26169(2) 0.70084(2) 0.01453(10) Uani 1 1 d . . . . .
N003 N 0.05820(10) 0.30797(7) 0.87281(6) 0.0166(2) Uani 1 1 d . . . . .
N004 N 0.43573(10) 0.34039(7) 0.62870(6) 0.0181(3) Uani 1 1 d . . . . .
N005 N 0.21942(10) 0.35216(7) 0.92545(6) 0.0164(2) Uani 1 1 d . . . . .
N006 N 0.26634(10) 0.36987(7) 0.58095(6) 0.0170(2) Uani 1 1 d . . . . .
C007 C 0.16467(12) 0.31076(8) 0.87176(7) 0.0161(3) Uani 1 1 d . . . . .
C008 C 0.33279(12) 0.33624(8) 0.63515(7) 0.0168(3) Uani 1 1 d . . . . .
C009 C 0.13410(11) 0.27066(8) 0.71341(7) 0.0162(3) Uani 1 1 d . . . . .
C00A C 0.37480(11) 0.28149(8) 0.79423(7) 0.0158(3) Uani 1 1 d . . . . .
C00B C 0.04565(12) 0.34814(9) 0.92707(7) 0.0187(3) Uani 1 1 d . . . . .
C00C C 0.06642(12) 0.34717(9) 0.70398(7) 0.0179(3) Uani 1 1 d . . . . .
C00D C 0.42432(12) 0.36522(9) 0.80633(7) 0.0173(3) Uani 1 1 d . . . . .
C00E C 0.14746(12) 0.37603(9) 0.96041(7) 0.0187(3) Uani 1 1 d . . . . .
C00F C 0.53168(12) 0.36154(9) 0.85051(7) 0.0198(3) Uani 1 1 d . . . . .
C00G C 0.46449(12) 0.22790(9) 0.83209(7) 0.0172(3) Uani 1 1 d . . . . .
C00H C 0.43477(13) 0.37588(9) 0.57006(7) 0.0206(3) Uani 1 1 d . . . . .
C00I C 0.32736(13) 0.39472(9) 0.53976(7) 0.0200(3) Uani 1 1 d . . . . .
C00J C -0.02880(12) 0.26437(10) 0.82248(7) 0.0204(3) Uani 1 1 d . . . . .
H00J H 0.004127 0.251212 0.786758 0.024 Uiso 1 1 calc R U . . .
C00K C 0.38652(13) 0.44241(9) 0.77843(7) 0.0219(3) Uani 1 1 d . . . . .
H00K H 0.315838 0.446633 0.748069 0.026 Uiso 1 1 calc R U . . .
C00L C 0.53386(12) 0.31500(9) 0.68137(7) 0.0209(3) Uani 1 1 d . . . . .
H00L H 0.505673 0.296572 0.717840 0.025 Uiso 1 1 calc R U . . .
C00M C 0.33967(12) 0.36938(9) 0.94099(7) 0.0187(3) Uani 1 1 d . . . . .
H00M H 0.365971 0.343259 0.906182 0.022 Uiso 1 1 calc R U . . .
C00N C 0.05651(12) 0.20950(9) 0.67421(7) 0.0192(3) Uani 1 1 d . . . . .
C00O C 0.08698(13) 0.42510(9) 0.73382(7) 0.0223(3) Uani 1 1 d . . . . .
H00O H 0.155567 0.435713 0.764829 0.027 Uiso 1 1 calc R U . . .
C00P C 0.55597(12) 0.27566(10) 0.86737(7) 0.0199(3) Uani 1 1 d . . . . .
C00Q C -0.03883(12) 0.33360(10) 0.65933(7) 0.0225(3) Uani 1 1 d . . . . .
C00R C 0.14694(12) 0.38317(9) 0.57301(7) 0.0198(3) Uani 1 1 d . . . . .
H00R H 0.130623 0.356995 0.611101 0.024 Uiso 1 1 calc R U . . .
C00S C 0.59675(13) 0.43295(10) 0.86729(8) 0.0262(3) Uani 1 1 d . . . . .
H00S H 0.667726 0.429759 0.897462 0.031 Uiso 1 1 calc R U . . .
C00T C -0.06033(13) 0.35698(10) 0.94415(8) 0.0260(3) Uani 1 1 d . . . . .
H00A H -0.107714 0.397206 0.915292 0.039 Uiso 1 1 calc R U . . .
H00B H -0.044993 0.376241 0.988662 0.039 Uiso 1 1 calc R U . . .
H00C H -0.097847 0.303291 0.939708 0.039 Uiso 1 1 calc R U . . .
C00U C 0.47204(13) 0.14086(9) 0.83706(8) 0.0222(3) Uani 1 1 d . . . . .
H00U H 0.412631 0.107276 0.813432 0.027 Uiso 1 1 calc R U . . .
C00V C -0.04519(13) 0.24738(11) 0.64110(7) 0.0236(3) Uani 1 1 d . . . . .
C00W C 0.60927(13) 0.38873(10) 0.70588(8) 0.0256(3) Uani 1 1 d . . . . .
H00D H 0.652789 0.400530 0.675972 0.038 Uiso 1 1 calc R U . . .
H00E H 0.659027 0.375853 0.748385 0.038 Uiso 1 1 calc R U . . .
H00F H 0.564480 0.437229 0.709032 0.038 Uiso 1 1 calc R U . . .
C00X C -0.12871(13) 0.31904(11) 0.79388(8) 0.0272(3) Uani 1 1 d . . . . .
H00G H -0.104006 0.375147 0.787724 0.041 Uiso 1 1 calc R U . . .
H00H H -0.175267 0.320828 0.823152 0.041 Uiso 1 1 calc R U . . .
H00I H -0.171223 0.296369 0.752340 0.041 Uiso 1 1 calc R U . . .
C00Y C -0.06005(14) 0.18209(10) 0.84666(8) 0.0264(3) Uani 1 1 d . . . . .
H00N H -0.113642 0.153494 0.811520 0.040 Uiso 1 1 calc R U . . .
H00P H -0.092766 0.192033 0.881932 0.040 Uiso 1 1 calc R U . . .
H00Q H 0.006133 0.147732 0.862087 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.06831(14) 0.12384(10) 0.66708(8) 0.0250(3) Uani 1 1 d . . . . .
H00Z H 0.135585 0.096957 0.688436 0.030 Uiso 1 1 calc R U . . .
C010 C 0.53342(14) 0.38770(11) 0.54605(9) 0.0313(4) Uani 1 1 d . . . . .
H01A H 0.510325 0.411394 0.502701 0.047 Uiso 1 1 calc R U . . .
H01B H 0.569200 0.334140 0.544822 0.047 Uiso 1 1 calc R U . . .
H01C H 0.585532 0.425316 0.574862 0.047 Uiso 1 1 calc R U . . .
C011 C 0.36240(13) 0.46179(10) 0.93894(9) 0.0269(3) Uani 1 1 d . . . . .
H01D H 0.439154 0.470362 0.938781 0.040 Uiso 1 1 calc R U . . .
H01E H 0.349964 0.488650 0.976812 0.040 Uiso 1 1 calc R U . . .
H01F H 0.312720 0.485806 0.899908 0.040 Uiso 1 1 calc R U . . .
C012 C -0.11742(14) 0.39710(12) 0.64269(8) 0.0302(4) Uani 1 1 d . . . . .
H012 H -0.186164 0.387661 0.611494 0.036 Uiso 1 1 calc R U . . .
H12 H 0.2254(16) 0.1574(13) 0.8263(10) 0.036(5) Uiso 1 1 d . . . . .
C013 C 0.45228(15) 0.51219(9) 0.79519(8) 0.0277(4) Uani 1 1 d . . . . .
H013 H 0.425826 0.563920 0.776160 0.033 Uiso 1 1 calc R U . . .
C014 C 0.64959(13) 0.23797(11) 0.90842(8) 0.0274(3) Uani 1 1 d . . . . .
H014 H 0.709088 0.270762 0.932968 0.033 Uiso 1 1 calc R U . . .
C015 C 0.56649(14) 0.10456(10) 0.87655(8) 0.0281(4) Uani 1 1 d . . . . .
H015 H 0.571579 0.045929 0.879048 0.034 Uiso 1 1 calc R U . . .
C016 C 0.00696(15) 0.48658(10) 0.71793(8) 0.0300(4) Uani 1 1 d . . . . .
H016 H 0.021353 0.538775 0.738790 0.036 Uiso 1 1 calc R U . . .
C017 C 0.59268(14) 0.24068(10) 0.66272(9) 0.0287(4) Uani 1 1 d . . . . .
H01G H 0.538872 0.196802 0.645509 0.043 Uiso 1 1 calc R U . . .
H01H H 0.648702 0.220145 0.700738 0.043 Uiso 1 1 calc R U . . .
H01I H 0.628266 0.257360 0.629941 0.043 Uiso 1 1 calc R U . . .
C018 C 0.55695(15) 0.50788(10) 0.83965(8) 0.0297(4) Uani 1 1 d . . . . .
H018 H 0.600548 0.556460 0.850793 0.036 Uiso 1 1 calc R U . . .
C019 C -0.09420(15) 0.47335(11) 0.67195(9) 0.0335(4) Uani 1 1 d . . . . .
H019 H -0.146872 0.516796 0.660872 0.040 Uiso 1 1 calc R U . . .
C01A C 0.17915(14) 0.42051(10) 1.02326(8) 0.0268(3) Uani 1 1 d . . . . .
H01J H 0.220619 0.470609 1.019484 0.040 Uiso 1 1 calc R U . . .
H01K H 0.225220 0.384345 1.056416 0.040 Uiso 1 1 calc R U . . .
H01L H 0.112425 0.435794 1.035157 0.040 Uiso 1 1 calc R U . . .
C01B C 0.65446(14) 0.15248(12) 0.91281(8) 0.0315(4) Uani 1 1 d . . . . .
H01M H 0.717556 0.126349 0.940452 0.038 Uiso 1 1 calc R U . . .
C01C C -0.01945(16) 0.07878(12) 0.62846(8) 0.0355(4) Uani 1 1 d . . . . .
H01N H -0.011759 0.020740 0.624207 0.043 Uiso 1 1 calc R U . . .
C01D C 0.28020(14) 0.43088(11) 0.47457(8) 0.0292(4) Uani 1 1 d . . . . .
H01O H 0.339873 0.442305 0.455080 0.044 Uiso 1 1 calc R U . . .
H01P H 0.241648 0.482517 0.478132 0.044 Uiso 1 1 calc R U . . .
H01Q H 0.228068 0.391608 0.447597 0.044 Uiso 1 1 calc R U . . .
C01E C 0.40409(15) 0.32903(12) 1.00366(8) 0.0329(4) Uani 1 1 d . . . . .
H01R H 0.381767 0.270971 1.003900 0.049 Uiso 1 1 calc R U . . .
H01S H 0.388780 0.358159 1.039852 0.049 Uiso 1 1 calc R U . . .
H01T H 0.483263 0.331953 1.007658 0.049 Uiso 1 1 calc R U . . .
C01F C -0.13218(14) 0.20117(13) 0.60160(8) 0.0337(4) Uani 1 1 d . . . . .
H01U H -0.199413 0.227306 0.579156 0.040 Uiso 1 1 calc R U . . .
C01G C 0.12151(15) 0.47499(11) 0.57592(10) 0.0340(4) Uani 1 1 d . . . . .
H01V H 0.126636 0.502159 0.536455 0.051 Uiso 1 1 calc R U . . .
H01W H 0.174806 0.500093 0.613085 0.051 Uiso 1 1 calc R U . . .
H01X H 0.046721 0.481816 0.580080 0.051 Uiso 1 1 calc R U . . .
C01H C -0.11842(16) 0.11695(13) 0.59588(9) 0.0392(5) Uani 1 1 d . . . . .
H01Y H -0.176879 0.084815 0.569531 0.047 Uiso 1 1 calc R U . . .
C01I C 0.07366(15) 0.34077(13) 0.51446(10) 0.0393(4) Uani 1 1 d . . . . .
H01Z H 0.077076 0.370588 0.475713 0.059 Uiso 1 1 calc R U . . .
H010 H -0.002583 0.340470 0.517032 0.059 Uiso 1 1 calc R U . . .
H011 H 0.098851 0.283705 0.512581 0.059 Uiso 1 1 calc R U . . .
H8 H 0.3080(17) 0.1754(14) 0.6755(10) 0.040(6) 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 0.0181 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'
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
C009 Al01 C007 112.91(6) . . ?
C009 Al01 C00A 96.50(6) . . ?
C007 Al01 C00A 119.77(6) . . ?
C009 Al01 Al02 50.17(4) . . ?
C007 Al01 Al02 145.91(4) . . ?
C00A Al01 Al02 49.45(4) . . ?
C009 Al01 H12 113.8(8) . . ?
C007 Al01 H12 104.1(8) . . ?
C00A Al01 H12 110.2(7) . . ?
Al02 Al01 H12 109.9(8) . . ?
C00A Al02 C009 96.64(6) . . ?
C00A Al02 C008 115.21(6) . . ?
C009 Al02 C008 120.16(6) . . ?
C00A Al02 Al01 50.18(4) . . ?
C009 Al02 Al01 49.58(4) . . ?
C008 Al02 Al01 148.56(4) . . ?
C00A Al02 H8 113.9(8) . . ?
C009 Al02 H8 111.1(8) . . ?
C008 Al02 H8 100.6(8) . . ?
Al01 Al02 H8 110.8(8) . . ?
C007 N003 C00B 110.50(12) . . ?
C007 N003 C00J 122.33(11) . . ?
C00B N003 C00J 127.14(12) . . ?
C008 N004 C00H 110.84(12) . . ?
C008 N004 C00L 121.71(12) . . ?
C00H N004 C00L 127.30(12) . . ?
C007 N005 C00E 110.64(12) . . ?
C007 N005 C00M 121.96(11) . . ?
C00E N005 C00M 127.38(12) . . ?
C008 N006 C00I 110.72(12) . . ?
C008 N006 C00R 121.35(12) . . ?
C00I N006 C00R 127.71(12) . . ?
N005 C007 N003 105.73(12) . . ?
N005 C007 Al01 129.88(10) . . ?
N003 C007 Al01 123.92(10) . . ?
N004 C008 N006 105.65(12) . . ?
N004 C008 Al02 123.82(10) . . ?
N006 C008 Al02 128.04(10) . . ?
C00N C009 C00C 102.43(12) . . ?
C00N C009 Al01 123.12(10) . . ?
C00C C009 Al01 114.71(10) . . ?
C00N C009 Al02 112.17(9) . . ?
C00C C009 Al02 124.98(10) . . ?
Al01 C009 Al02 80.25(5) . . ?
C00G C00A C00D 102.58(12) . . ?
C00G C00A Al02 124.75(10) . . ?
C00D C00A Al02 113.52(10) . . ?
C00G C00A Al01 111.86(9) . . ?
C00D C00A Al01 124.70(10) . . ?
Al02 C00A Al01 80.36(5) . . ?
C00E C00B N003 106.70(12) . . ?
C00E C00B C00T 127.94(14) . . ?
N003 C00B C00T 125.36(14) . . ?
C00O C00C C00Q 117.81(14) . . ?
C00O C00C C009 131.19(14) . . ?
C00Q C00C C009 110.87(13) . . ?
C00K C00D C00F 117.94(13) . . ?
C00K C00D C00A 131.06(14) . . ?
C00F C00D C00A 110.80(13) . . ?
C00B C00E N005 106.43(12) . . ?
C00B C00E C01A 127.87(13) . . ?
N005 C00E C01A 125.66(14) . . ?
C00S C00F C00D 121.11(14) . . ?
C00S C00F C00P 131.05(15) . . ?
C00D C00F C00P 107.69(13) . . ?
C00U C00G C00P 118.24(14) . . ?
C00U C00G C00A 130.63(14) . . ?
C00P C00G C00A 111.12(13) . . ?
C00I C00H N004 106.43(12) . . ?
C00I C00H C010 128.17(14) . . ?
N004 C00H C010 125.38(14) . . ?
C00H C00I N006 106.35(13) . . ?
C00H C00I C01D 128.40(14) . . ?
N006 C00I C01D 125.19(14) . . ?
N003 C00J C00X 112.28(13) . . ?
N003 C00J C00Y 111.73(12) . . ?
C00X C00J C00Y 112.44(13) . . ?
N003 C00J H00J 106.6 . . ?
C00X C00J H00J 106.6 . . ?
C00Y C00J H00J 106.6 . . ?
C013 C00K C00D 120.13(15) . . ?
C013 C00K H00K 119.9 . . ?
C00D C00K H00K 119.9 . . ?
N004 C00L C00W 110.82(12) . . ?
N004 C00L C017 112.10(13) . . ?
C00W C00L C017 113.87(13) . . ?
N004 C00L H00L 106.5 . . ?
C00W C00L H00L 106.5 . . ?
C017 C00L H00L 106.5 . . ?
N005 C00M C01E 112.15(12) . . ?
N005 C00M C011 111.46(12) . . ?
C01E C00M C011 112.89(14) . . ?
N005 C00M H00M 106.6 . . ?
C01E C00M H00M 106.6 . . ?
C011 C00M H00M 106.6 . . ?
C00Z C00N C00V 118.52(14) . . ?
C00Z C00N C009 130.36(15) . . ?
C00V C00N C009 111.10(13) . . ?
C016 C00O C00C 119.97(15) . . ?
C016 C00O H00O 120.0 . . ?
C00C C00O H00O 120.0 . . ?
C014 C00P C00G 121.18(14) . . ?
C014 C00P C00F 131.14(15) . . ?
C00G C00P C00F 107.66(13) . . ?
C012 C00Q C00C 121.30(15) . . ?
C012 C00Q C00V 130.92(15) . . ?
C00C C00Q C00V 107.69(13) . . ?
N006 C00R C01I 113.17(13) . . ?
N006 C00R C01G 110.82(13) . . ?
C01I C00R C01G 113.02(15) . . ?
N006 C00R H00R 106.4 . . ?
C01I C00R H00R 106.4 . . ?
C01G C00R H00R 106.4 . . ?
C018 C00S C00F 119.58(15) . . ?
C018 C00S H00S 120.2 . . ?
C00F C00S H00S 120.2 . . ?
C00B C00T H00A 109.5 . . ?
C00B C00T H00B 109.5 . . ?
H00A C00T H00B 109.5 . . ?
C00B C00T H00C 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C015 C00U C00G 119.76(15) . . ?
C015 C00U H00U 120.1 . . ?
C00G C00U H00U 120.1 . . ?
C01F C00V C00N 121.30(16) . . ?
C01F C00V C00Q 130.87(16) . . ?
C00N C00V C00Q 107.75(13) . . ?
C00L C00W H00D 109.5 . . ?
C00L C00W H00E 109.5 . . ?
H00D C00W H00E 109.5 . . ?
C00L C00W H00F 109.5 . . ?
H00D C00W H00F 109.5 . . ?
H00E C00W H00F 109.5 . . ?
C00J C00X H00G 109.5 . . ?
C00J C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
C00J C00X H00I 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00H C00X H00I 109.5 . . ?
C00J C00Y H00N 109.5 . . ?
C00J C00Y H00P 109.5 . . ?
H00N C00Y H00P 109.5 . . ?
C00J C00Y H00Q 109.5 . . ?
H00N C00Y H00Q 109.5 . . ?
H00P C00Y H00Q 109.5 . . ?
C01C C00Z C00N 119.38(17) . . ?
C01C C00Z H00Z 120.3 . . ?
C00N C00Z H00Z 120.3 . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00M C011 H01D 109.5 . . ?
C00M C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00M C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C019 C012 C00Q 119.50(16) . . ?
C019 C012 H012 120.2 . . ?
C00Q C012 H012 120.2 . . ?
C00K C013 C018 121.25(15) . . ?
C00K C013 H013 119.4 . . ?
C018 C013 H013 119.4 . . ?
C01B C014 C00P 119.34(16) . . ?
C01B C014 H014 120.3 . . ?
C00P C014 H014 120.3 . . ?
C00U C015 C01B 121.38(15) . . ?
C00U C015 H015 119.3 . . ?
C01B C015 H015 119.3 . . ?
C00O C016 C019 121.47(16) . . ?
C00O C016 H016 119.3 . . ?
C019 C016 H016 119.3 . . ?
C00L C017 H01G 109.5 . . ?
C00L C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
C00L C017 H01I 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C00S C018 C013 119.96(15) . . ?
C00S C018 H018 120.0 . . ?
C013 C018 H018 120.0 . . ?
C012 C019 C016 119.85(15) . . ?
C012 C019 H019 120.1 . . ?
C016 C019 H019 120.1 . . ?
C00E C01A H01J 109.5 . . ?
C00E C01A H01K 109.5 . . ?
H01J C01A H01K 109.5 . . ?
C00E C01A H01L 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C014 C01B C015 120.04(15) . . ?
C014 C01B H01M 120.0 . . ?
C015 C01B H01M 120.0 . . ?
C00Z C01C C01H 121.42(17) . . ?
C00Z C01C H01N 119.3 . . ?
C01H C01C H01N 119.3 . . ?
C00I C01D H01O 109.5 . . ?
C00I C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
C00I C01D H01Q 109.5 . . ?
H01O C01D H01Q 109.5 . . ?
H01P C01D H01Q 109.5 . . ?
C00M C01E H01R 109.5 . . ?
C00M C01E H01S 109.5 . . ?
H01R C01E H01S 109.5 . . ?
C00M C01E H01T 109.5 . . ?
H01R C01E H01T 109.5 . . ?
H01S C01E H01T 109.5 . . ?
C01H C01F C00V 118.86(18) . . ?
C01H C01F H01U 120.6 . . ?
C00V C01F H01U 120.6 . . ?
C00R C01G H01V 109.5 . . ?
C00R C01G H01W 109.5 . . ?
H01V C01G H01W 109.5 . . ?
C00R C01G H01X 109.5 . . ?
H01V C01G H01X 109.5 . . ?
H01W C01G H01X 109.5 . . ?
C01F C01H C01C 120.51(16) . . ?
C01F C01H H01Y 119.7 . . ?
C01C C01H H01Y 119.7 . . ?
C00R C01I H01Z 109.5 . . ?
C00R C01I H010 109.5 . . ?
H01Z C01I H010 109.5 . . ?
C00R C01I H011 109.5 . . ?
H01Z C01I H011 109.5 . . ?
H010 C01I H011 109.5 . . ?
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 C009 2.0383(15) . ?
Al01 C007 2.0503(14) . ?
Al01 C00A 2.0556(14) . ?
Al01 Al02 2.6386(6) . ?
Al01 H12 1.54(2) . ?
Al02 C00A 2.0337(15) . ?
Al02 C009 2.0559(14) . ?
Al02 C008 2.0565(14) . ?
Al02 H8 1.54(2) . ?
N003 C007 1.3517(19) . ?
N003 C00B 1.3915(18) . ?
N003 C00J 1.4889(19) . ?
N004 C008 1.3478(19) . ?
N004 C00H 1.3917(18) . ?
N004 C00L 1.4861(19) . ?
N005 C007 1.3512(19) . ?
N005 C00E 1.3924(18) . ?
N005 C00M 1.4857(18) . ?
N006 C008 1.3503(19) . ?
N006 C00I 1.3935(18) . ?
N006 C00R 1.4841(19) . ?
C009 C00N 1.479(2) . ?
C009 C00C 1.4837(19) . ?
C00A C00G 1.477(2) . ?
C00A C00D 1.4823(19) . ?
C00B C00E 1.361(2) . ?
C00B C00T 1.493(2) . ?
C00C C00O 1.406(2) . ?
C00C C00Q 1.423(2) . ?
C00D C00K 1.409(2) . ?
C00D C00F 1.423(2) . ?
C00E C01A 1.492(2) . ?
C00F C00S 1.403(2) . ?
C00F C00P 1.446(2) . ?
C00G C00U 1.412(2) . ?
C00G C00P 1.420(2) . ?
C00H C00I 1.364(2) . ?
C00H C010 1.492(2) . ?
C00I C01D 1.489(2) . ?
C00J C00X 1.521(2) . ?
C00J C00Y 1.522(2) . ?
C00J H00J 1.0000 . ?
C00K C013 1.387(2) . ?
C00K H00K 0.9500 . ?
C00L C00W 1.524(2) . ?
C00L C017 1.525(2) . ?
C00L H00L 1.0000 . ?
C00M C01E 1.519(2) . ?
C00M C011 1.523(2) . ?
C00M H00M 1.0000 . ?
C00N C00Z 1.405(2) . ?
C00N C00V 1.421(2) . ?
C00O C016 1.389(2) . ?
C00O H00O 0.9500 . ?
C00P C014 1.402(2) . ?
C00Q C012 1.402(2) . ?
C00Q C00V 1.444(2) . ?
C00R C01I 1.508(2) . ?
C00R C01G 1.523(2) . ?
C00R H00R 1.0000 . ?
C00S C018 1.381(3) . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9800 . ?
C00T H00B 0.9800 . ?
C00T H00C 0.9800 . ?
C00U C015 1.386(2) . ?
C00U H00U 0.9500 . ?
C00V C01F 1.402(2) . ?
C00W H00D 0.9800 . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00X H00G 0.9800 . ?
C00X H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C00Y H00N 0.9800 . ?
C00Y H00P 0.9800 . ?
C00Y H00Q 0.9800 . ?
C00Z C01C 1.391(2) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 C019 1.379(3) . ?
C012 H012 0.9500 . ?
C013 C018 1.400(3) . ?
C013 H013 0.9500 . ?
C014 C01B 1.385(3) . ?
C014 H014 0.9500 . ?
C015 C01B 1.399(3) . ?
C015 H015 0.9500 . ?
C016 C019 1.397(3) . ?
C016 H016 0.9500 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01B H01M 0.9500 . ?
C01C C01H 1.394(3) . ?
C01C H01N 0.9500 . ?
C01D H01O 0.9800 . ?
C01D H01P 0.9800 . ?
C01D H01Q 0.9800 . ?
C01E H01R 0.9800 . ?
C01E H01S 0.9800 . ?
C01E H01T 0.9800 . ?
C01F C01H 1.382(3) . ?
C01F H01U 0.9500 . ?
C01G H01V 0.9800 . ?
C01G H01W 0.9800 . ?
C01G H01X 0.9800 . ?
C01H H01Y 0.9500 . ?
C01I H01Z 0.9800 . ?
C01I H010 0.9800 . ?
C01I H011 0.9800 . ?
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
C00E N005 C007 N003 -0.31(15) . . . . ?
C00M N005 C007 N003 -178.89(12) . . . . ?
C00E N005 C007 Al01 -172.58(10) . . . . ?
C00M N005 C007 Al01 8.85(19) . . . . ?
C00B N003 C007 N005 0.37(15) . . . . ?
C00J N003 C007 N005 -177.72(12) . . . . ?
C00B N003 C007 Al01 173.22(10) . . . . ?
C00J N003 C007 Al01 -4.87(19) . . . . ?
C00H N004 C008 N006 -0.63(16) . . . . ?
C00L N004 C008 N006 175.21(12) . . . . ?
C00H N004 C008 Al02 162.72(10) . . . . ?
C00L N004 C008 Al02 -21.43(19) . . . . ?
C00I N006 C008 N004 0.55(16) . . . . ?
C00R N006 C008 N004 -174.39(12) . . . . ?
C00I N006 C008 Al02 -161.87(10) . . . . ?
C00R N006 C008 Al02 23.20(19) . . . . ?
C007 N003 C00B C00E -0.29(16) . . . . ?
C00J N003 C00B C00E 177.68(13) . . . . ?
C007 N003 C00B C00T -179.75(14) . . . . ?
C00J N003 C00B C00T -1.8(2) . . . . ?
C00N C009 C00C C00O 171.68(14) . . . . ?
Al01 C009 C00C C00O 35.84(19) . . . . ?
Al02 C009 C00C C00O -59.6(2) . . . . ?
C00N C009 C00C C00Q -4.05(15) . . . . ?
Al01 C009 C00C C00Q -139.89(10) . . . . ?
Al02 C009 C00C C00Q 124.70(12) . . . . ?
C00G C00A C00D C00K 171.58(14) . . . . ?
Al02 C00A C00D C00K 34.35(19) . . . . ?
Al01 C00A C00D C00K -60.2(2) . . . . ?
C00G C00A C00D C00F -3.10(15) . . . . ?
Al02 C00A C00D C00F -140.33(10) . . . . ?
Al01 C00A C00D C00F 125.12(12) . . . . ?
N003 C00B C00E N005 0.09(15) . . . . ?
C00T C00B C00E N005 179.53(14) . . . . ?
N003 C00B C00E C01A -177.70(14) . . . . ?
C00T C00B C00E C01A 1.7(3) . . . . ?
C007 N005 C00E C00B 0.14(16) . . . . ?
C00M N005 C00E C00B 178.62(13) . . . . ?
C007 N005 C00E C01A 178.00(14) . . . . ?
C00M N005 C00E C01A -3.5(2) . . . . ?
C00K C00D C00F C00S 1.8(2) . . . . ?
C00A C00D C00F C00S 177.30(13) . . . . ?
C00K C00D C00F C00P -174.33(12) . . . . ?
C00A C00D C00F C00P 1.13(16) . . . . ?
C00D C00A C00G C00U -175.00(14) . . . . ?
Al02 C00A C00G C00U -44.3(2) . . . . ?
Al01 C00A C00G C00U 49.11(18) . . . . ?
C00D C00A C00G C00P 4.04(15) . . . . ?
Al02 C00A C00G C00P 134.77(11) . . . . ?
Al01 C00A C00G C00P -131.85(10) . . . . ?
C008 N004 C00H C00I 0.48(16) . . . . ?
C00L N004 C00H C00I -175.07(13) . . . . ?
C008 N004 C00H C010 -177.97(15) . . . . ?
C00L N004 C00H C010 6.5(2) . . . . ?
N004 C00H C00I N006 -0.13(16) . . . . ?
C010 C00H C00I N006 178.27(15) . . . . ?
N004 C00H C00I C01D -177.48(15) . . . . ?
C010 C00H C00I C01D 0.9(3) . . . . ?
C008 N006 C00I C00H -0.26(16) . . . . ?
C00R N006 C00I C00H 174.27(13) . . . . ?
C008 N006 C00I C01D 177.20(14) . . . . ?
C00R N006 C00I C01D -8.3(2) . . . . ?
C007 N003 C00J C00X -128.36(14) . . . . ?
C00B N003 C00J C00X 53.89(19) . . . . ?
C007 N003 C00J C00Y 104.23(15) . . . . ?
C00B N003 C00J C00Y -73.52(18) . . . . ?
C00F C00D C00K C013 -1.3(2) . . . . ?
C00A C00D C00K C013 -175.69(14) . . . . ?
C008 N004 C00L C00W -115.46(14) . . . . ?
C00H N004 C00L C00W 59.66(18) . . . . ?
C008 N004 C00L C017 116.10(15) . . . . ?
C00H N004 C00L C017 -68.79(19) . . . . ?
C007 N005 C00M C01E -118.33(15) . . . . ?
C00E N005 C00M C01E 63.34(18) . . . . ?
C007 N005 C00M C011 113.99(15) . . . . ?
C00E N005 C00M C011 -64.33(18) . . . . ?
C00C C009 C00N C00Z -174.63(14) . . . . ?
Al01 C009 C00N C00Z -43.7(2) . . . . ?
Al02 C009 C00N C00Z 49.00(18) . . . . ?
C00C C009 C00N C00V 3.66(15) . . . . ?
Al01 C009 C00N C00V 134.57(11) . . . . ?
Al02 C009 C00N C00V -132.71(10) . . . . ?
C00Q C00C C00O C016 -1.9(2) . . . . ?
C009 C00C C00O C016 -177.37(14) . . . . ?
C00U C00G C00P C014 -2.8(2) . . . . ?
C00A C00G C00P C014 177.98(13) . . . . ?
C00U C00G C00P C00F 175.62(13) . . . . ?
C00A C00G C00P C00F -3.55(16) . . . . ?
C00S C00F C00P C014 4.1(3) . . . . ?
C00D C00F C00P C014 179.72(15) . . . . ?
C00S C00F C00P C00G -174.19(15) . . . . ?
C00D C00F C00P C00G 1.46(16) . . . . ?
C00O C00C C00Q C012 3.6(2) . . . . ?
C009 C00C C00Q C012 179.96(13) . . . . ?
C00O C00C C00Q C00V -173.32(12) . . . . ?
C009 C00C C00Q C00V 3.05(16) . . . . ?
C008 N006 C00R C01I -123.02(16) . . . . ?
C00I N006 C00R C01I 63.0(2) . . . . ?
C008 N006 C00R C01G 108.82(16) . . . . ?
C00I N006 C00R C01G -65.20(19) . . . . ?
C00D C00F C00S C018 -1.2(2) . . . . ?
C00P C00F C00S C018 173.97(15) . . . . ?
C00P C00G C00U C015 1.1(2) . . . . ?
C00A C00G C00U C015 -179.94(14) . . . . ?
C00Z C00N C00V C01F -0.5(2) . . . . ?
C009 C00N C00V C01F -179.06(13) . . . . ?
C00Z C00N C00V C00Q 176.49(12) . . . . ?
C009 C00N C00V C00Q -2.02(16) . . . . ?
C012 C00Q C00V C01F -0.5(3) . . . . ?
C00C C00Q C00V C01F 176.03(15) . . . . ?
C012 C00Q C00V C00N -177.14(15) . . . . ?
C00C C00Q C00V C00N -0.63(16) . . . . ?
C00V C00N C00Z C01C -0.4(2) . . . . ?
C009 C00N C00Z C01C 177.76(14) . . . . ?
C00C C00Q C012 C019 -2.6(2) . . . . ?
C00V C00Q C012 C019 173.54(15) . . . . ?
C00D C00K C013 C018 0.2(2) . . . . ?
C00G C00P C014 C01B 2.3(2) . . . . ?
C00F C00P C014 C01B -175.71(15) . . . . ?
C00G C00U C015 C01B 1.2(2) . . . . ?
C00C C00O C016 C019 -0.8(2) . . . . ?
C00F C00S C018 C013 0.0(2) . . . . ?
C00K C013 C018 C00S 0.5(2) . . . . ?
C00Q C012 C019 C016 -0.2(2) . . . . ?
C00O C016 C019 C012 1.9(2) . . . . ?
C00P C014 C01B C015 -0.1(2) . . . . ?
C00U C015 C01B C014 -1.7(2) . . . . ?
C00N C00Z C01C C01H 1.0(2) . . . . ?
C00N C00V C01F C01H 1.0(2) . . . . ?
C00Q C00V C01F C01H -175.28(15) . . . . ?
C00V C01F C01H C01C -0.5(2) . . . . ?
C00Z C01C C01H C01F -0.5(2) . . . . ?
