#------------------------------------------------------------------------------
#$Date: 2026-04-14 00:12:57 +0200 (Tue, 14 Apr 2026) $
#$Revision: 305526 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/70/1577086.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_1577086
loop_
_publ_author_name
'Reuel, Paris C.'
'Shandilya, Yogesh'
'Wattoo, M. Talha'
'Altman, Alison B.'
_publ_section_title
;
 Aluminylation: a generalizable route towards low-valent aluminum under
 moderate conditions with controlled product nuclearity through precursor
 design
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D6SC02187E
_journal_year                    2026
_chemical_formula_moiety         'C64.989 H93.979 Al2 N4, 1[C7H8]'
_chemical_formula_sum            'C71.99 H101.98 Al2 N4'
_chemical_formula_weight         1077.38
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2qyrs7
_audit_creation_date             2026-02-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-13 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.104(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4020(5)
_cell_length_b                   10.7732(4)
_cell_length_c                   24.5107(10)
_cell_measurement_reflns_used    9015
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      71.30
_cell_measurement_theta_min      4.49
_cell_volume                     3233.6(2)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_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  0.0451
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52816
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.834
_diffrn_reflns_theta_min         3.652
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.3363
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1673 before and 0.1223 after correction.
The Ratio of minimum to maximum transmission is 0.4463.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         11872
_refine_ls_number_restraints     559
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0834
_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)+(0.1415P)²+2.8005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2485
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                9334
_reflns_number_total             11872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6sc02187e2.cif
_cod_data_source_block           pcr_2025_179_b
_cod_database_code               1577086
_shelx_shelxl_version_number     2019/1
_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   0.860
_shelx_estimated_absorpt_t_min   0.695
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.41878
 0.58122
2. Restrained distances
 C213-C214 \\sim C213-C216
 with sigma of 0.02
 C214-C215 \\sim C216-C217
 with sigma of 0.02
 C213-C215 \\sim C213-C217
 with sigma of 0.04
 C113-C114 \\sim C113-C116
 with sigma of 0.02
 C114-C115 \\sim C116-C117
 with sigma of 0.02
 C113-C115 \\sim C113-C117
 with sigma of 0.04
 C361-C362 \\sim C361-C364
 with sigma of 0.02
 C361-C363 \\sim C361-C365
 with sigma of 0.02
 C36-C362 \\sim C36-C364
 with sigma of 0.04
 C36-C363 \\sim C36-C365
 with sigma of 0.04
 C362-C363 \\sim C364-C365
 with sigma of 0.04
3. Rigid bond restraints
 Al1, Al2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C362, C364, C363, C365
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C362) = Uanis(C364) = Uanis(C363) = Uanis(C365)
Uanis(C3A) = Uanis(C2A) = Uanis(C6A) = Uanis(C5A)
5. Others
 1*[Sof(H018)+Sof(C3A)+Sof(H1H)+Sof(H1B)+Sof(H1A)]+1*[Sof(H01Q)+Sof(C5A)+
 Sof(H26A)+Sof(H26B)+Sof(H26C)]+1*[Sof(H00X)+Sof(C6A)+Sof(H25A)+Sof(H25B)+
 Sof(H25C)]+1*[Sof(H00Q)+Sof(C2A)+Sof(H12A)+Sof(H12B)+Sof(H12C)]=1 with esd of
 0.01
 Sof(H00P)=Sof(H00T)=Sof(C216)=Sof(H3A)=Sof(H3B)=Sof(C217)=Sof(H40D)=Sof(H40E)=
 Sof(H215)=1-FVAR(1)
 Sof(H00U)=Sof(H00V)=Sof(C214)=Sof(H1)=Sof(HB)=Sof(C215)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=FVAR(1)
 Sof(H00M)=Sof(H00N)=Sof(C116)=Sof(H5A)=Sof(H5B)=Sof(C117)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=1-FVAR(2)
 Sof(H00K)=Sof(H00L)=Sof(C114)=Sof(H01Z)=Sof(HA)=Sof(C115)=Sof(H2)=Sof(HC)=
 Sof(HD)=FVAR(2)
 Sof(H01D)=Sof(C364)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C365)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(3)
 Sof(H015)=Sof(C362)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C363)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=FVAR(3)
 Sof(H018)=1-FVAR(4)
 Sof(C3A)=Sof(H1H)=Sof(H1B)=Sof(H1A)=FVAR(4)
 Sof(H01Q)=1-FVAR(5)
 Sof(C5A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(5)
 Sof(H00X)=1-FVAR(6)
 Sof(C6A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(6)
 Sof(H00Q)=1-FVAR(7)
 Sof(C2A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(7)
 Fixed U11: Al1(0.04972) N2(0.038566) C11(0.058467) C13(0.042183)
 C111(0.046592) C21(0.046746) C22(0.053977) C1(0.073724) N4(0.04637)
 C32(0.062115) C34(0.055773) C221(0.050311) C213(0.057594) C4(0.082876)
 C112(0.054004) C43(0.066696) C14(0.049904) C262(0.08603) C25(0.066902)
 C321(0.065269) C42(0.046287) C23(0.053439) C461(0.056183) C46(0.050678)
 C215(0.050777) C217(0.085794) C421(0.056765) C422(0.075415)
 Fixed U12: Al1(0) N2(0) C11(0.004051) C13(0.005064) C111(0) C21(-0.000269)
 C22(-0.00032) C1(0) N4(0.003891) C32(0.005064) C34(0) C221(0) C213(0.009115)
 C4(0.009006) C112(-0.001442) C43(-0.002884) C14(0.002026) C262(0.001545)
 C25(0.018012) C321(0) C42(0.002288) C23(-0.002243) C461(-0.002564)
 C46(0.001064) C215(0.021268) C217(0.012679) C421(0.007557) C422(-0.008974)
 Fixed U13: Al1(-0.003045) N2(-0.003846) C11(0.003666) C13(-0.007211) C111(-
 0.002724) C21(-0.003686) C22(-0.004006) C1(0.007826) N4(-0.002352) C32(-
 0.004596) C34(-0.008814) C221(-0.00673) C213(-0.007371) C4(-0.005128) C112(-
 0.000808) C43(-0.00657) C14(0.002859) C262(-0.005609) C25(-0.007852) C321(-
 0.005077) C42(0.002865) C23(-0.007051) C461(-0.004968) C46(-0.003634) C215(-
 0.00259) C217(0.029126) C421(-0.000865) C422(-0.009775)
 Fixed U22: Al1(0.031) N2(0.033) C11(0.036) C13(0.061) C111(0.037) C21(0.043)
 C22(0.066) C1(0.041) N4(0.037) C32(0.041) C34(0.082) C221(0.077) C213(0.04)
 C4(0.028) C112(0.059) C43(0.05) C14(0.063) C262(0.062) C25(0.056) C321(0.036)
 C42(0.048) C23(0.075) C461(0.051) C46(0.045) C215(0.06) C217(0.063)
 C421(0.087) C422(0.134)
 Fixed U23: Al1(0) N2(0) C11(0) C13(0) C111(0) C21(0.008) C22(0.002) C1(0)
 N4(0.001) C32(0) C34(0) C221(0) C213(0) C4(0.007) C112(0.009) C43(0.018)
 C14(0) C262(0.003) C25(0.014) C321(0) C42(0.011) C23(0.014) C461(0.016)
 C46(0.006) C215(0) C217(0.022) C421(0.035) C422(0.056)
 Fixed U33: Al1(0.019) N2(0.024) C11(0.034) C13(0.045) C111(0.017) C21(0.023)
 C22(0.025) C1(0.027) N4(0.021) C32(0.035) C34(0.055) C221(0.042) C213(0.046)
 C4(0.032) C112(0.024) C43(0.041) C14(0.058) C262(0.035) C25(0.049) C321(0.038)
 C42(0.039) C23(0.044) C461(0.031) C46(0.029) C215(0.092) C217(0.09)
 C421(0.037) C422(0.061)
 Fixed X: Al1(0.537826) N2(0.463305) C4(0.595722) C43(0.30244) C461(0.267756)
 C463(0.188153) C215(0.344398) C117(0.742249) C1E(0.57941) C422(0.515388)
 C1Q(0.589952)
 Fixed Y: Al1(0.254986) N2(0.374043) C4(0.069272) C43(0.145563) C461(0.378325)
 C463(0.484221) C215(0.760589) C117(0.548545) C1E(0.013227) C422(0.175374)
 C1Q(0.18539)
 Fixed Z: Al1(0.445395) N2(0.392214) C4(0.555266) C43(0.692158) C461(0.547377)
 C463(0.550694) C215(0.660649) C117(0.249372) C1E(0.294518) C422(0.767199)
 C1Q(0.228628)
6.a Riding coordinates:
 C3A(H1H,H1B,H1A)
6.b Ternary CH refined with riding coordinates:
 C121(H00C), C1(H00O), C221(H00S), C361(H015), C361(H01D), C321(H01K),
 C1A(H01), C261(H19), C421(H22)
6.c Secondary CH2 refined with riding coordinates:
 C212(H00E,H00F), C113(H00K,H00L), C113(H00M,H00N), C213(H00U,H00V), C213(H00P,
 H00T), C112(H00Y,H), C114(H01Z,HA), C214(H1,HB), C216(H3A,H3B), C116(H5A,H5B)
6.d Aromatic/amide H refined with riding coordinates:
 C13(H008), C35(H00J), C2(H00Q), C34(H00R), C6(H00X), C44(H00Z), C14(H012),
 C15(H013), C3(H018), C25(H019), C23(H01O), C5(H01Q), C24(H01R), C45(H01V),
 C33(H18)
6.e Idealised Me refined as rotating group:
 C323(H00A,H00B,H00D), C122(H00G,H00H,H00I), C322(H01A,H01B,H01C), C262(H01E,
 H01F,H01G), C123(H01H,H01I,H01J), C462(H01L,H01M,H01N), C263(H01S,H01T,H01U),
 C463(H01W,H01X,H01Y), C115(H2,HC,HD), C215(H40A,H40B,H40C), C217(H40D,H40E,
 H215), C117(H8A,H8B,H8C), C1E(H13A,H13B,H13C), C222(H15A,H15B,H15C), C223(H16A,
 H16B,H16C), C362(H6A,H6B,H6C), C363(H21A,H21B,H21C), C364(H6AA,H6AB,H6AC),
 C365(H21D,H21E,H21F), C422(H24A,H24B,H24C), C423(H23A,H23B,H23C), C1Q(H17A,
 H17B,H17C), C5A(H26A,H26B,H26C), C2A(H12A,H12B,H12C), C6A(H25A,H25B,H25C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 86 electrons were 
found in a volume of 344Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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
Al1 Al 0.537826 0.254986 0.445395 0.033 Uani 1 1 d . U . . .
Al2 Al 0.56944(13) 0.25433(13) 0.55048(5) 0.0343(4) Uani 1 1 d . U . . .
N1 N 0.6290(6) 0.3034(6) 0.3910(3) 0.0331(9) Uani 1 1 d . U . . .
N2 N 0.463305 0.374043 0.392214 0.032 Uani 1 1 d . U . . .
N3 N 0.6430(3) 0.3723(4) 0.60385(15) 0.0354(9) Uani 1 1 d . U . . .
C12 C 0.8266(8) 0.2969(9) 0.3975(4) 0.0423(12) Uani 1 1 d . U . . .
C11 C 0.7224(9) 0.2680(8) 0.3689(4) 0.043 Uani 1 1 d . U . . .
C13 C 0.9187(9) 0.2498(9) 0.3786(5) 0.049 Uani 1 1 d . U . . .
H008 H 0.989346 0.267899 0.398087 0.059 Uiso 1 1 calc R U . . .
C111 C 0.5500(7) 0.3814(8) 0.3666(3) 0.034 Uani 1 1 d . U . . .
C16 C 0.7128(9) 0.1918(9) 0.3215(4) 0.0446(13) Uani 1 1 d . U . . .
C21 C 0.3603(8) 0.4325(8) 0.3751(3) 0.038 Uani 1 1 d . U . . .
C121 C 0.8395(5) 0.3788(7) 0.4492(2) 0.0537(15) Uani 1 1 d . U . . .
H00C H 0.767003 0.416807 0.451977 0.064 Uiso 1 1 calc R U . . .
C211 C 0.5575(8) 0.3786(8) 0.6298(3) 0.0362(11) Uani 1 1 d . U . . .
C323 C 0.6603(11) 0.7475(8) 0.6007(5) 0.051(3) Uani 1 1 d . U . . .
H00A H 0.631326 0.724653 0.634261 0.077 Uiso 1 1 calc R U . . .
H00B H 0.607415 0.800449 0.577480 0.077 Uiso 1 1 calc R U . . .
H00D H 0.729112 0.792740 0.610775 0.077 Uiso 1 1 calc R U . . .
C212 C 0.5427(8) 0.4653(8) 0.6755(4) 0.0416(12) Uani 1 1 d . U . . .
H00E H 0.611859 0.510252 0.687917 0.050 Uiso 1 1 calc R U . . .
H00F H 0.524417 0.417216 0.707233 0.050 Uiso 1 1 calc R U . . .
C122 C 0.9211(6) 0.4824(6) 0.4464(3) 0.058(3) Uani 1 1 d . U . . .
H00G H 0.993716 0.446812 0.445987 0.086 Uiso 1 1 calc R U . . .
H00H H 0.923281 0.536389 0.478747 0.086 Uiso 1 1 calc R U . . .
H00I H 0.899191 0.531043 0.412689 0.086 Uiso 1 1 calc R U . . .
C22 C 0.2785(9) 0.3631(10) 0.3422(4) 0.048 Uani 1 1 d . U . . .
C35 C 0.9332(9) 0.4095(12) 0.6650(4) 0.0572(17) Uani 1 1 d . U . . .
H00J H 0.989321 0.362862 0.686655 0.069 Uiso 1 1 calc R U . . .
C113 C 0.6553(9) 0.5633(8) 0.3409(4) 0.0457(13) Uani 1 1 d D U . . .
H00K H 0.644079 0.592710 0.377898 0.055 Uiso 0.61(2) 1 calc R U P A 1
H00L H 0.725075 0.516948 0.346110 0.055 Uiso 0.61(2) 1 calc R U P A 1
H00M H 0.719020 0.519960 0.361984 0.055 Uiso 0.39(2) 1 calc R U P A 2
H00N H 0.629364 0.626272 0.365284 0.055 Uiso 0.39(2) 1 calc R U P A 2
C1 C 0.5119(5) 0.0723(5) 0.4392(2) 0.047 Uani 1 1 d . U . . .
H00O H 0.484516 0.044082 0.400631 0.057 Uiso 1 1 calc R U . . .
N4 N 0.4797(6) 0.3030(6) 0.6050(3) 0.035 Uani 1 1 d . U . . .
C32 C 0.7698(9) 0.5494(8) 0.6021(4) 0.046 Uani 1 1 d . U . . .
C2 C 0.4408(10) 0.0317(8) 0.4805(4) 0.050(2) Uani 1 1 d . U . . .
H00Q H 0.367667 0.006200 0.468121 0.060 Uiso 0.77(2) 1 calc R U P B 7
C34 C 0.9571(10) 0.5257(12) 0.6454(5) 0.064 Uani 1 1 d . U . . .
H00R H 1.029538 0.557034 0.652872 0.077 Uiso 1 1 calc R U . . .
C221 C 0.3007(10) 0.2389(10) 0.3194(5) 0.057 Uani 1 1 d . U . . .
H00S H 0.377720 0.216393 0.334844 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7461(8) 0.4312(9) 0.6210(3) 0.0394(11) Uani 1 1 d . U . . .
C213 C 0.4516(9) 0.5589(8) 0.6566(4) 0.048 Uani 1 1 d D U . . .
H00U H 0.460211 0.584646 0.618748 0.058 Uiso 0.362(18) 1 calc R U P C 2
H00V H 0.381985 0.512444 0.653180 0.058 Uiso 0.362(18) 1 calc R U P C 2
H00P H 0.387614 0.515342 0.635889 0.058 Uiso 0.638(18) 1 calc R U P C 1
H00T H 0.477238 0.620687 0.631626 0.058 Uiso 0.638(18) 1 calc R U P C 1
C4 C 0.595722 0.069272 0.555266 0.048 Uani 1 1 d . U . . .
H00W H 0.623778 0.039615 0.593542 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6271(10) 0.0328(9) 0.4601(4) 0.051(2) Uani 1 1 d . U . . .
H00X H 0.673293 0.007522 0.434710 0.061 Uiso 0.75(2) 1 calc R U P D 6
C112 C 0.5637(9) 0.4700(10) 0.3209(4) 0.046 Uani 1 1 d . U . . .
H00Y H 0.494431 0.515086 0.308991 0.055 Uiso 1 1 calc R U . . .
H H 0.581949 0.423236 0.288828 0.055 Uiso 1 1 calc R U . . .
C44 C 0.1982(9) 0.1738(10) 0.6638(4) 0.0571(17) Uani 1 1 d . U . . .
H00Z H 0.134597 0.141030 0.675630 0.068 Uiso 1 1 calc R U . . .
C43 C 0.302440 0.145563 0.692158 0.053 Uani 1 1 d . U . . .
H010 H 0.309193 0.096057 0.724595 0.064 Uiso 1 1 calc R U . . .
C322 C 0.7084(10) 0.6665(9) 0.5118(4) 0.0520(14) Uani 1 1 d . U . . .
H01A H 0.775356 0.716264 0.516932 0.078 Uiso 1 1 calc R U . . .
H01B H 0.648199 0.715227 0.491691 0.078 Uiso 1 1 calc R U . . .
H01C H 0.719295 0.591511 0.490722 0.078 Uiso 1 1 calc R U . . .
C14 C 0.9079(10) 0.1776(10) 0.3321(5) 0.057 Uani 1 1 d . U . . .
H012 H 0.971232 0.148100 0.318869 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8077(5) 0.1479(6) 0.3048(3) 0.0529(15) Uani 1 1 d . U . . .
H013 H 0.802108 0.095511 0.273328 0.064 Uiso 1 1 calc R U . . .
C361 C 0.8053(9) 0.2347(9) 0.6767(4) 0.0498(15) Uani 1 1 d D U . . .
H015 H 0.739100 0.193619 0.655752 0.060 Uiso 0.325(18) 1 calc R U P E 1
H01D H 0.725548 0.220484 0.664060 0.060 Uiso 0.675(18) 1 calc R U P E 2
C262 C 0.3966(11) 0.6657(11) 0.4843(4) 0.061 Uani 1 1 d . U . . .
H01E H 0.324283 0.704526 0.479665 0.091 Uiso 1 1 calc R U . . .
H01F H 0.451220 0.723907 0.502805 0.091 Uiso 1 1 calc R U . . .
H01G H 0.396299 0.590459 0.506756 0.091 Uiso 1 1 calc R U . . .
C123 C 0.8731(9) 0.2971(14) 0.4997(4) 0.067(3) Uani 1 1 d . U . . .
H01H H 0.819979 0.229837 0.499909 0.100 Uiso 1 1 calc R U . . .
H01I H 0.875601 0.347053 0.533283 0.100 Uiso 1 1 calc R U . . .
H01J H 0.945513 0.261727 0.498427 0.100 Uiso 1 1 calc R U . . .
C3 C 0.4811(10) 0.0316(8) 0.5350(4) 0.051(2) Uani 1 1 d . U . . .
H018 H 0.435510 0.006996 0.560786 0.062 Uiso 0.84(2) 1 calc R U P F 4
C25 C 0.2311(10) 0.5948(10) 0.3817(4) 0.057 Uani 1 1 d . U . . .
H019 H 0.213846 0.674225 0.394790 0.069 Uiso 1 1 calc R U . . .
C321 C 0.6806(9) 0.6294(8) 0.5686(4) 0.046 Uani 1 1 d . U . . .
H01K H 0.611468 0.580120 0.562412 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3856(8) 0.2636(7) 0.6271(3) 0.0338(11) Uani 1 1 d . U . . .
C42 C 0.3950(8) 0.1879(9) 0.6741(4) 0.044 Uani 1 1 d . U . . .
C36 C 0.8288(8) 0.3607(9) 0.6534(4) 0.0407(12) Uani 1 1 d D U . . .
C462 C 0.2322(10) 0.3037(10) 0.4945(4) 0.055(3) Uani 1 1 d . U . . .
H01L H 0.285936 0.238385 0.491457 0.083 Uiso 1 1 calc R U . . .
H01M H 0.227090 0.358939 0.462437 0.083 Uiso 1 1 calc R U . . .
H01N H 0.160737 0.265866 0.495731 0.083 Uiso 1 1 calc R U . . .
C23 C 0.1728(10) 0.4140(11) 0.3308(4) 0.057 Uani 1 1 d . U . . .
H01O H 0.116100 0.368536 0.308903 0.069 Uiso 1 1 calc R U . . .
C461 C 0.267756 0.378325 0.547377 0.046 Uani 1 1 d . U . . .
H01P H 0.340616 0.415707 0.544874 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6651(10) 0.0330(9) 0.5144(4) 0.055(3) Uani 1 1 d . U . . .
H01Q H 0.738638 0.009091 0.526909 0.066 Uiso 0.65(2) 1 calc R U P G 5
C24 C 0.1510(9) 0.5277(12) 0.3508(4) 0.0621(19) Uani 1 1 d . U . . .
H01R H 0.079089 0.560299 0.343104 0.075 Uiso 1 1 calc R U . . .
C46 C 0.2810(8) 0.2974(8) 0.5986(4) 0.042 Uani 1 1 d . U . . .
C263 C 0.4431(12) 0.7484(8) 0.3949(5) 0.057(3) Uani 1 1 d . U . . .
H01S H 0.449218 0.725649 0.356777 0.086 Uiso 1 1 calc R U . . .
H01T H 0.510511 0.789391 0.412085 0.086 Uiso 1 1 calc R U . . .
H01U H 0.381292 0.805074 0.394843 0.086 Uiso 1 1 calc R U . . .
C45 C 0.1902(10) 0.2509(10) 0.6179(5) 0.0537(16) Uani 1 1 d . U . . .
H01V H 0.119792 0.272551 0.599121 0.064 Uiso 1 1 calc R U . . .
C463 C 0.188153 0.484221 0.550694 0.059(3) Uani 1 1 d . U . . .
H01W H 0.185921 0.537738 0.518203 0.088 Uiso 1 1 calc R U . . .
H01X H 0.212028 0.532809 0.584232 0.088 Uiso 1 1 calc R U . . .
H01Y H 0.115163 0.450423 0.551786 0.088 Uiso 1 1 calc R U . . .
C114 C 0.6703(18) 0.6772(17) 0.3065(8) 0.058(5) Uani 0.61(2) 1 d D U P A 1
H01Z H 0.679663 0.650795 0.268866 0.070 Uiso 0.61(2) 1 calc R U P A 1
HA H 0.603820 0.729281 0.303290 0.070 Uiso 0.61(2) 1 calc R U P A 1
C1A C 0.6024(9) 0.1548(11) 0.2881(4) 0.061(2) Uani 1 1 d . U . . .
H01 H 0.544689 0.201455 0.303798 0.073 Uiso 1 1 calc R U . . .
C214 C 0.4359(19) 0.6747(18) 0.6875(9) 0.036(6) Uani 0.362(18) 1 d D U P C 2
H1 H 0.505276 0.721932 0.692639 0.043 Uiso 0.362(18) 1 calc R U P C 2
HB H 0.420927 0.651425 0.724657 0.043 Uiso 0.362(18) 1 calc R U P C 2
C115 C 0.7680(11) 0.7533(12) 0.3315(7) 0.081(5) Uani 0.61(2) 1 d D U P A 1
H2 H 0.765556 0.834360 0.313185 0.122 Uiso 0.61(2) 1 calc R U P A 1
HC H 0.835170 0.709887 0.326514 0.122 Uiso 0.61(2) 1 calc R U P A 1
HD H 0.766643 0.765139 0.371038 0.122 Uiso 0.61(2) 1 calc R U P A 1
C215 C 0.344398 0.760589 0.660649 0.068 Uani 0.362(18) 1 d D U P C 2
H40A H 0.364125 0.796159 0.626774 0.102 Uiso 0.362(18) 1 calc R U P C 2
H40B H 0.333901 0.827549 0.686359 0.102 Uiso 0.362(18) 1 calc R U P C 2
H40C H 0.276548 0.713055 0.651611 0.102 Uiso 0.362(18) 1 calc R U P C 2
C216 C 0.4177(14) 0.6265(15) 0.7078(6) 0.053(4) Uani 0.638(18) 1 d D U P C 1
H3A H 0.483925 0.660789 0.730691 0.064 Uiso 0.638(18) 1 calc R U P C 1
H3B H 0.369231 0.697049 0.694717 0.064 Uiso 0.638(18) 1 calc R U P C 1
C217 C 0.3589(12) 0.5421(12) 0.7438(6) 0.080 Uani 0.638(18) 1 d D U P C 1
H40D H 0.306123 0.490002 0.720141 0.120 Uiso 0.638(18) 1 calc R U P C 1
H40E H 0.320547 0.593046 0.767769 0.120 Uiso 0.638(18) 1 calc R U P C 1
H215 H 0.412430 0.489199 0.766625 0.120 Uiso 0.638(18) 1 calc R U P C 1
C116 C 0.6881(19) 0.627(2) 0.2879(7) 0.037(6) Uani 0.39(2) 1 d D U P A 2
H5A H 0.621172 0.663522 0.266367 0.045 Uiso 0.39(2) 1 calc R U P A 2
H5B H 0.737778 0.697365 0.300412 0.045 Uiso 0.39(2) 1 calc R U P A 2
C117 C 0.742249 0.548545 0.249372 0.053(5) Uani 0.39(2) 1 d D U P A 2
H8A H 0.746906 0.595228 0.215508 0.080 Uiso 0.39(2) 1 calc R U P A 2
H8B H 0.699188 0.473011 0.240129 0.080 Uiso 0.39(2) 1 calc R U P A 2
H8C H 0.815883 0.526008 0.267395 0.080 Uiso 0.39(2) 1 calc R U P A 2
C1E C 0.579410 0.013227 0.294518 0.076(4) Uani 1 1 d . U . . .
H13A H 0.631483 -0.035321 0.277090 0.114 Uiso 1 1 calc R U . . .
H13B H 0.504878 -0.005810 0.276634 0.114 Uiso 1 1 calc R U . . .
H13C H 0.587448 -0.007888 0.333844 0.114 Uiso 1 1 calc R U . . .
C33 C 0.8737(9) 0.5972(10) 0.6143(4) 0.0545(15) Uani 1 1 d . U . . .
H18 H 0.889182 0.677859 0.601954 0.065 Uiso 1 1 calc R U . . .
C261 C 0.4248(9) 0.6316(8) 0.4275(4) 0.0452(13) Uani 1 1 d . U . . .
H19 H 0.495164 0.584402 0.433776 0.054 Uiso 1 1 calc R U . . .
C222 C 0.2271(15) 0.1360(15) 0.3361(8) 0.109(6) Uani 1 1 d . U . . .
H15A H 0.153429 0.144990 0.315051 0.163 Uiso 1 1 calc R U . . .
H15B H 0.223885 0.142133 0.375667 0.163 Uiso 1 1 calc R U . . .
H15C H 0.256873 0.054864 0.328108 0.163 Uiso 1 1 calc R U . . .
C223 C 0.2920(16) 0.2437(18) 0.2555(5) 0.113(6) Uani 1 1 d . U . . .
H16A H 0.297193 0.159329 0.241145 0.169 Uiso 1 1 calc R U . . .
H16B H 0.351634 0.294374 0.245602 0.169 Uiso 1 1 calc R U . . .
H16C H 0.221814 0.280276 0.239437 0.169 Uiso 1 1 calc R U . . .
C26 C 0.3407(8) 0.5499(8) 0.3951(4) 0.0420(12) Uani 1 1 d . U . . .
C362 C 0.794(3) 0.264(3) 0.7380(9) 0.055(2) Uani 0.325(18) 1 d D U P E 1
H6A H 0.862887 0.298604 0.757123 0.082 Uiso 0.325(18) 1 calc R U P E 1
H6B H 0.776679 0.187877 0.756490 0.082 Uiso 0.325(18) 1 calc R U P E 1
H6C H 0.735315 0.324893 0.738719 0.082 Uiso 0.325(18) 1 calc R U P E 1
C363 C 0.908(2) 0.158(2) 0.6786(10) 0.055(2) Uani 0.325(18) 1 d D U P E 1
H21A H 0.930034 0.157777 0.642030 0.082 Uiso 0.325(18) 1 calc R U P E 1
H21B H 0.893610 0.073132 0.689588 0.082 Uiso 0.325(18) 1 calc R U P E 1
H21C H 0.966128 0.194528 0.705557 0.082 Uiso 0.325(18) 1 calc R U P E 1
C364 C 0.8196(15) 0.2273(15) 0.7381(5) 0.055(2) Uani 0.675(18) 1 d D U P E 2
H6AA H 0.897558 0.231432 0.753252 0.082 Uiso 0.675(18) 1 calc R U P E 2
H6AB H 0.789357 0.148748 0.749056 0.082 Uiso 0.675(18) 1 calc R U P E 2
H6AC H 0.781412 0.296740 0.752428 0.082 Uiso 0.675(18) 1 calc R U P E 2
C365 C 0.8623(13) 0.1265(13) 0.6530(5) 0.055(2) Uani 0.675(18) 1 d D U P E 2
H21D H 0.843049 0.126311 0.612606 0.082 Uiso 0.675(18) 1 calc R U P E 2
H21E H 0.838968 0.048267 0.667796 0.082 Uiso 0.675(18) 1 calc R U P E 2
H21F H 0.941565 0.135541 0.663201 0.082 Uiso 0.675(18) 1 calc R U P E 2
C421 C 0.5052(10) 0.1439(11) 0.7049(4) 0.060 Uani 1 1 d . U . . .
H22 H 0.564378 0.188448 0.689455 0.072 Uiso 1 1 calc R U . . .
C422 C 0.515388 0.175374 0.767199 0.090 Uani 1 1 d . U . . .
H24A H 0.495001 0.262287 0.771527 0.135 Uiso 1 1 calc R U . . .
H24B H 0.590946 0.162327 0.785109 0.135 Uiso 1 1 calc R U . . .
H24C H 0.466676 0.121398 0.784357 0.135 Uiso 1 1 calc R U . . .
C423 C 0.5200(8) 0.0062(9) 0.6977(4) 0.092(5) Uani 1 1 d . U . . .
H23A H 0.472333 -0.039249 0.718992 0.138 Uiso 1 1 calc R U . . .
H23B H 0.596289 -0.016268 0.710870 0.138 Uiso 1 1 calc R U . . .
H23C H 0.501168 -0.015425 0.658485 0.138 Uiso 1 1 calc R U . . .
C1Q C 0.589952 0.185390 0.228628 0.078(2) Uani 1 1 d . U . . .
H17A H 0.596155 0.275367 0.224125 0.117 Uiso 1 1 calc R U . . .
H17B H 0.518187 0.157463 0.210140 0.117 Uiso 1 1 calc R U . . .
H17C H 0.647241 0.143586 0.212197 0.117 Uiso 1 1 calc R U . . .
C5A C 0.797(2) 0.011(2) 0.5340(10) 0.051(3) Uani 0.35(2) 1 d . U P G 4
H26A H 0.830774 0.088985 0.548718 0.077 Uiso 0.35(2) 1 calc R U P G 4
H26B H 0.830146 -0.015323 0.502182 0.077 Uiso 0.35(2) 1 calc R U P G 4
H26C H 0.808365 -0.052916 0.562659 0.077 Uiso 0.35(2) 1 calc R U P G 4
C2A C 0.316(3) -0.004(4) 0.4688(15) 0.051(3) Uani 0.23(2) 1 d . U P B 6
H12A H 0.276308 0.056874 0.443597 0.077 Uiso 0.23(2) 1 calc R U P B 6
H12B H 0.286759 -0.004409 0.503680 0.077 Uiso 0.23(2) 1 calc R U P B 6
H12C H 0.307811 -0.086665 0.452025 0.077 Uiso 0.23(2) 1 calc R U P B 6
C6A C 0.705(3) -0.034(3) 0.4265(12) 0.051(3) Uani 0.25(2) 1 d . U P D 5
H25A H 0.676232 -0.117143 0.416166 0.077 Uiso 0.25(2) 1 calc R U P D 5
H25B H 0.777311 -0.041433 0.448862 0.077 Uiso 0.25(2) 1 calc R U P D 5
H25C H 0.710168 0.013636 0.392971 0.077 Uiso 0.25(2) 1 calc R U P D 5
C3A C 0.374(4) -0.033(5) 0.5629(19) 0.051(3) Uani 0.16(2) 1 d . U P F 3
H1H H 0.404555 -0.088938 0.592789 0.077 Uiso 0.16(2) 1 d R U P F 3
H1B H 0.333647 0.034050 0.577848 0.077 Uiso 0.16(2) 1 d R U P F 3
H1A H 0.324167 -0.079110 0.535055 0.077 Uiso 0.16(2) 1 d R U P F 3
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'
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
N1 Al1 Al2 132.8(2) . . ?
N1 Al1 N2 68.4(2) . . ?
N1 Al1 C111 34.6(3) . . ?
N1 Al1 C1 108.4(3) . . ?
N2 Al1 Al2 131.17(3) . . ?
N2 Al1 C111 33.9(2) . . ?
N2 Al1 C1 122.89(17) . . ?
C111 Al1 Al2 143.25(19) . . ?
C1 Al1 Al2 94.10(15) . . ?
C1 Al1 C111 122.1(2) . . ?
N3 Al2 Al1 131.32(14) . . ?
N3 Al2 C211 33.6(3) . . ?
N3 Al2 C4 123.48(14) . . ?
C211 Al2 Al1 143.58(19) . . ?
N4 Al2 Al1 133.1(2) . . ?
N4 Al2 N3 67.6(3) . . ?
N4 Al2 C211 34.0(3) . . ?
N4 Al2 C4 109.4(2) . . ?
C4 Al2 Al1 93.39(5) . . ?
C4 Al2 C211 122.5(2) . . ?
C11 N1 Al1 142.4(6) . . ?
C111 N1 Al1 90.6(5) . . ?
C111 N1 C11 125.5(7) . . ?
C111 N2 Al1 91.2(3) . . ?
C111 N2 C21 126.1(5) . . ?
C21 N2 Al1 142.4(3) . . ?
C211 N3 Al2 91.7(4) . . ?
C211 N3 C31 125.7(6) . . ?
C31 N3 Al2 142.2(5) . . ?
C11 C12 C121 120.5(8) . . ?
C13 C12 C11 119.3(9) . . ?
C13 C12 C121 120.1(8) . . ?
N1 C11 C16 120.4(9) . . ?
C12 C11 N1 119.8(8) . . ?
C12 C11 C16 119.4(10) . . ?
C12 C13 H008 119.7 . . ?
C14 C13 C12 120.5(10) . . ?
C14 C13 H008 119.7 . . ?
N1 C111 Al1 54.8(4) . . ?
N1 C111 C112 124.3(8) . . ?
N2 C111 Al1 54.9(3) . . ?
N2 C111 N1 109.7(6) . . ?
N2 C111 C112 125.8(7) . . ?
C112 C111 Al1 174.4(6) . . ?
C11 C16 C1A 122.9(9) . . ?
C15 C16 C11 118.3(9) . . ?
C15 C16 C1A 118.8(8) . . ?
C22 C21 N2 117.7(8) . . ?
C26 C21 N2 119.7(7) . . ?
C26 C21 C22 122.3(9) . . ?
C12 C121 H00C 108.4 . . ?
C122 C121 C12 111.7(6) . . ?
C122 C121 H00C 108.4 . . ?
C122 C121 C123 111.3(6) . . ?
C123 C121 C12 108.6(7) . . ?
C123 C121 H00C 108.4 . . ?
N3 C211 Al2 54.6(3) . . ?
N3 C211 C212 126.6(8) . . ?
N3 C211 N4 109.1(7) . . ?
C212 C211 Al2 174.0(6) . . ?
N4 C211 Al2 54.5(4) . . ?
N4 C211 C212 123.9(9) . . ?
H00A C323 H00B 109.5 . . ?
H00A C323 H00D 109.5 . . ?
H00B C323 H00D 109.5 . . ?
C321 C323 H00A 109.5 . . ?
C321 C323 H00B 109.5 . . ?
C321 C323 H00D 109.5 . . ?
C211 C212 H00E 109.4 . . ?
C211 C212 H00F 109.4 . . ?
C211 C212 C213 111.0(7) . . ?
H00E C212 H00F 108.0 . . ?
C213 C212 H00E 109.4 . . ?
C213 C212 H00F 109.4 . . ?
C121 C122 H00G 109.5 . . ?
C121 C122 H00H 109.5 . . ?
C121 C122 H00I 109.5 . . ?
H00G C122 H00H 109.5 . . ?
H00G C122 H00I 109.5 . . ?
H00H C122 H00I 109.5 . . ?
C21 C22 C221 122.2(9) . . ?
C21 C22 C23 118.2(10) . . ?
C23 C22 C221 119.7(10) . . ?
C34 C35 H00J 119.5 . . ?
C36 C35 H00J 119.5 . . ?
C36 C35 C34 121.0(10) . . ?
H00K C113 H00L 106.9 . . ?
H00M C113 H00N 108.5 . . ?
C112 C113 H00K 107.3 . . ?
C112 C113 H00L 107.3 . . ?
C112 C113 H00M 110.3 . . ?
C112 C113 H00N 110.3 . . ?
C112 C113 C116 107.3(10) . . ?
C114 C113 H00K 107.3 . . ?
C114 C113 H00L 107.3 . . ?
C114 C113 C112 120.0(9) . . ?
C116 C113 H00M 110.3 . . ?
C116 C113 H00N 110.3 . . ?
Al1 C1 H00O 113.5 . . ?
C2 C1 Al1 109.8(4) . . ?
C2 C1 H00O 113.5 . . ?
C6 C1 Al1 96.9(5) . . ?
C6 C1 H00O 113.5 . . ?
C6 C1 C2 108.3(7) . . ?
C211 N4 Al2 91.5(6) . . ?
C211 N4 C41 125.9(7) . . ?
C41 N4 Al2 140.6(6) . . ?
C31 C32 C321 121.1(9) . . ?
C33 C32 C31 120.4(9) . . ?
C33 C32 C321 118.5(9) . . ?
C1 C2 H00Q 120.0 . . ?
C1 C2 C2A 127.7(15) . . ?
C3 C2 C1 120.0(9) . . ?
C3 C2 H00Q 120.0 . . ?
C3 C2 C2A 112.2(16) . . ?
C35 C34 H00R 120.0 . . ?
C35 C34 C33 120.0(11) . . ?
C33 C34 H00R 120.0 . . ?
C22 C221 H00S 107.3 . . ?
C22 C221 C222 113.4(11) . . ?
C22 C221 C223 111.1(10) . . ?
C222 C221 H00S 107.3 . . ?
C222 C221 C223 110.0(12) . . ?
C223 C221 H00S 107.3 . . ?
C32 C31 N3 122.0(7) . . ?
C32 C31 C36 120.2(9) . . ?
C36 C31 N3 117.5(8) . . ?
C212 C213 H00U 106.5 . . ?
C212 C213 H00V 106.5 . . ?
C212 C213 H00P 109.7 . . ?
C212 C213 H00T 109.7 . . ?
C212 C213 C216 110.0(9) . . ?
H00U C213 H00V 106.5 . . ?
H00P C213 H00T 108.2 . . ?
C214 C213 C212 123.2(11) . . ?
C214 C213 H00U 106.5 . . ?
C214 C213 H00V 106.5 . . ?
C216 C213 H00P 109.7 . . ?
C216 C213 H00T 109.7 . . ?
Al2 C4 H00W 113.5 . . ?
C3 C4 Al2 96.5(4) . . ?
C3 C4 H00W 113.5 . . ?
C5 C4 Al2 109.2(4) . . ?
C5 C4 H00W 113.5 . . ?
C5 C4 C3 109.3(6) . . ?
C1 C6 H00X 119.8 . . ?
C1 C6 C6A 126.2(14) . . ?
C5 C6 C1 120.3(9) . . ?
C5 C6 H00X 119.8 . . ?
C5 C6 C6A 112.4(14) . . ?
C111 C112 C113 110.0(7) . . ?
C111 C112 H00Y 109.7 . . ?
C111 C112 H 109.7 . . ?
C113 C112 H00Y 109.7 . . ?
C113 C112 H 109.7 . . ?
H00Y C112 H 108.2 . . ?
C43 C44 H00Z 120.9 . . ?
C45 C44 H00Z 120.9 . . ?
C45 C44 C43 118.2(9) . . ?
C44 C43 H010 119.3 . . ?
C42 C43 C44 121.4(6) . . ?
C42 C43 H010 119.3 . . ?
H01A C322 H01B 109.5 . . ?
H01A C322 H01C 109.5 . . ?
H01B C322 H01C 109.5 . . ?
C321 C322 H01A 109.5 . . ?
C321 C322 H01B 109.5 . . ?
C321 C322 H01C 109.5 . . ?
C13 C14 H012 119.8 . . ?
C15 C14 C13 120.4(10) . . ?
C15 C14 H012 119.8 . . ?
C16 C15 H013 119.0 . . ?
C14 C15 C16 122.0(7) . . ?
C14 C15 H013 119.0 . . ?
C36 C361 H015 113.2 . . ?
C36 C361 H01D 105.1 . . ?
C36 C361 C362 103.4(14) . . ?
C36 C361 C365 114.2(10) . . ?
C362 C361 H015 113.2 . . ?
C363 C361 H015 113.2 . . ?
C363 C361 C36 106.7(13) . . ?
C363 C361 C362 106.5(15) . . ?
C364 C361 H01D 105.1 . . ?
C364 C361 C36 115.4(10) . . ?
C364 C361 C365 110.9(9) . . ?
C365 C361 H01D 105.1 . . ?
H01E C262 H01F 109.5 . . ?
H01E C262 H01G 109.5 . . ?
H01F C262 H01G 109.5 . . ?
C261 C262 H01E 109.5 . . ?
C261 C262 H01F 109.5 . . ?
C261 C262 H01G 109.5 . . ?
C121 C123 H01H 109.5 . . ?
C121 C123 H01I 109.5 . . ?
C121 C123 H01J 109.5 . . ?
H01H C123 H01I 109.5 . . ?
H01H C123 H01J 109.5 . . ?
H01I C123 H01J 109.5 . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H018 119.5 . . ?
C2 C3 C3A 101.7(17) . . ?
C4 C3 H018 119.5 . . ?
C4 C3 C3A 136.9(16) . . ?
C24 C25 H019 118.9 . . ?
C24 C25 C26 122.1(10) . . ?
C26 C25 H019 118.9 . . ?
C323 C321 H01K 108.1 . . ?
C32 C321 C323 110.7(8) . . ?
C32 C321 C322 112.6(9) . . ?
C32 C321 H01K 108.1 . . ?
C322 C321 C323 109.1(8) . . ?
C322 C321 H01K 108.1 . . ?
C42 C41 N4 121.2(8) . . ?
C42 C41 C46 120.3(9) . . ?
C46 C41 N4 118.5(7) . . ?
C43 C42 C41 119.6(8) . . ?
C43 C42 C421 117.8(7) . . ?
C41 C42 C421 122.6(9) . . ?
C35 C36 C31 118.8(9) . . ?
C35 C36 C361 119.4(8) . . ?
C31 C36 C361 121.7(8) . . ?
H01L C462 H01M 109.5 . . ?
H01L C462 H01N 109.5 . . ?
H01M C462 H01N 109.5 . . ?
C461 C462 H01L 109.5 . . ?
C461 C462 H01M 109.5 . . ?
C461 C462 H01N 109.5 . . ?
C22 C23 H01O 119.7 . . ?
C24 C23 C22 120.6(11) . . ?
C24 C23 H01O 119.7 . . ?
C462 C461 H01P 107.6 . . ?
C46 C461 C462 112.2(5) . . ?
C46 C461 H01P 107.6 . . ?
C46 C461 C463 111.9(4) . . ?
C463 C461 C462 109.7(4) . . ?
C463 C461 H01P 107.6 . . ?
C4 C5 H01Q 119.2 . . ?
C4 C5 C5A 120.0(11) . . ?
C6 C5 C4 121.6(9) . . ?
C6 C5 H01Q 119.2 . . ?
C6 C5 C5A 117.8(12) . . ?
C25 C24 C23 120.7(10) . . ?
C25 C24 H01R 119.6 . . ?
C23 C24 H01R 119.6 . . ?
C41 C46 C461 121.7(8) . . ?
C45 C46 C41 118.0(8) . . ?
C45 C46 C461 120.3(8) . . ?
H01S C263 H01T 109.5 . . ?
H01S C263 H01U 109.5 . . ?
H01T C263 H01U 109.5 . . ?
C261 C263 H01S 109.5 . . ?
C261 C263 H01T 109.5 . . ?
C261 C263 H01U 109.5 . . ?
C44 C45 H01V 118.8 . . ?
C46 C45 C44 122.5(10) . . ?
C46 C45 H01V 118.8 . . ?
C461 C463 H01W 109.5 . . ?
C461 C463 H01X 109.5 . . ?
C461 C463 H01Y 109.5 . . ?
H01W C463 H01X 109.5 . . ?
H01W C463 H01Y 109.5 . . ?
H01X C463 H01Y 109.5 . . ?
C113 C114 H01Z 109.2 . . ?
C113 C114 HA 109.2 . . ?
H01Z C114 HA 107.9 . . ?
C115 C114 C113 112.0(12) . . ?
C115 C114 H01Z 109.2 . . ?
C115 C114 HA 109.2 . . ?
C16 C1A H01 107.3 . . ?
C16 C1A C1E 111.2(8) . . ?
C1E C1A H01 107.3 . . ?
C1Q C1A C16 114.4(9) . . ?
C1Q C1A H01 107.3 . . ?
C1Q C1A C1E 108.9(6) . . ?
C213 C214 H1 108.3 . . ?
C213 C214 HB 108.3 . . ?
C213 C214 C215 115.8(14) . . ?
H1 C214 HB 107.4 . . ?
C215 C214 H1 108.3 . . ?
C215 C214 HB 108.3 . . ?
C114 C115 H2 109.5 . . ?
C114 C115 HC 109.5 . . ?
C114 C115 HD 109.5 . . ?
H2 C115 HC 109.5 . . ?
H2 C115 HD 109.5 . . ?
HC C115 HD 109.5 . . ?
C214 C215 H40A 109.5 . . ?
C214 C215 H40B 109.5 . . ?
C214 C215 H40C 109.5 . . ?
H40A C215 H40B 109.5 . . ?
H40A C215 H40C 109.5 . . ?
H40B C215 H40C 109.5 . . ?
C213 C216 H3A 108.9 . . ?
C213 C216 H3B 108.9 . . ?
H3A C216 H3B 107.7 . . ?
C217 C216 C213 113.5(12) . . ?
C217 C216 H3A 108.9 . . ?
C217 C216 H3B 108.9 . . ?
C216 C217 H40D 109.5 . . ?
C216 C217 H40E 109.5 . . ?
C216 C217 H215 109.5 . . ?
H40D C217 H40E 109.5 . . ?
H40D C217 H215 109.5 . . ?
H40E C217 H215 109.5 . . ?
C113 C116 H5A 107.8 . . ?
C113 C116 H5B 107.8 . . ?
H5A C116 H5B 107.2 . . ?
C117 C116 C113 117.8(14) . . ?
C117 C116 H5A 107.8 . . ?
C117 C116 H5B 107.8 . . ?
C116 C117 H8A 109.5 . . ?
C116 C117 H8B 109.5 . . ?
C116 C117 H8C 109.5 . . ?
H8A C117 H8B 109.5 . . ?
H8A C117 H8C 109.5 . . ?
H8B C117 H8C 109.5 . . ?
C1A C1E H13A 109.5 . . ?
C1A C1E H13B 109.5 . . ?
C1A C1E H13C 109.5 . . ?
H13A C1E H13B 109.5 . . ?
H13A C1E H13C 109.5 . . ?
H13B C1E H13C 109.5 . . ?
C32 C33 C34 119.6(11) . . ?
C32 C33 H18 120.2 . . ?
C34 C33 H18 120.2 . . ?
C262 C261 H19 107.5 . . ?
C263 C261 C262 110.6(9) . . ?
C263 C261 H19 107.5 . . ?
C26 C261 C262 112.6(9) . . ?
C26 C261 C263 110.8(8) . . ?
C26 C261 H19 107.5 . . ?
C221 C222 H15A 109.5 . . ?
C221 C222 H15B 109.5 . . ?
C221 C222 H15C 109.5 . . ?
H15A C222 H15B 109.5 . . ?
H15A C222 H15C 109.5 . . ?
H15B C222 H15C 109.5 . . ?
C221 C223 H16A 109.5 . . ?
C221 C223 H16B 109.5 . . ?
C221 C223 H16C 109.5 . . ?
H16A C223 H16B 109.5 . . ?
H16A C223 H16C 109.5 . . ?
H16B C223 H16C 109.5 . . ?
C21 C26 C25 116.0(9) . . ?
C21 C26 C261 125.2(8) . . ?
C25 C26 C261 118.7(9) . . ?
C361 C362 H6A 109.5 . . ?
C361 C362 H6B 109.5 . . ?
C361 C362 H6C 109.5 . . ?
H6A C362 H6B 109.5 . . ?
H6A C362 H6C 109.5 . . ?
H6B C362 H6C 109.5 . . ?
C361 C363 H21A 109.5 . . ?
C361 C363 H21B 109.5 . . ?
C361 C363 H21C 109.5 . . ?
H21A C363 H21B 109.5 . . ?
H21A C363 H21C 109.5 . . ?
H21B C363 H21C 109.5 . . ?
C361 C364 H6AA 109.5 . . ?
C361 C364 H6AB 109.5 . . ?
C361 C364 H6AC 109.5 . . ?
H6AA C364 H6AB 109.5 . . ?
H6AA C364 H6AC 109.5 . . ?
H6AB C364 H6AC 109.5 . . ?
C361 C365 H21D 109.5 . . ?
C361 C365 H21E 109.5 . . ?
C361 C365 H21F 109.5 . . ?
H21D C365 H21E 109.5 . . ?
H21D C365 H21F 109.5 . . ?
H21E C365 H21F 109.5 . . ?
C42 C421 H22 108.5 . . ?
C42 C421 C422 110.3(9) . . ?
C422 C421 H22 108.5 . . ?
C423 C421 C42 111.3(10) . . ?
C423 C421 H22 108.5 . . ?
C423 C421 C422 109.7(7) . . ?
C421 C422 H24A 109.5 . . ?
C421 C422 H24B 109.5 . . ?
C421 C422 H24C 109.5 . . ?
H24A C422 H24B 109.5 . . ?
H24A C422 H24C 109.5 . . ?
H24B C422 H24C 109.5 . . ?
C421 C423 H23A 109.5 . . ?
C421 C423 H23B 109.5 . . ?
C421 C423 H23C 109.5 . . ?
H23A C423 H23B 109.5 . . ?
H23A C423 H23C 109.5 . . ?
H23B C423 H23C 109.5 . . ?
C1A C1Q H17A 109.5 . . ?
C1A C1Q H17B 109.5 . . ?
C1A C1Q H17C 109.5 . . ?
H17A C1Q H17B 109.5 . . ?
H17A C1Q H17C 109.5 . . ?
H17B C1Q H17C 109.5 . . ?
C5 C5A H26A 109.5 . . ?
C5 C5A H26B 109.5 . . ?
C5 C5A H26C 109.5 . . ?
H26A C5A H26B 109.5 . . ?
H26A C5A H26C 109.5 . . ?
H26B C5A H26C 109.5 . . ?
C2 C2A H12A 109.5 . . ?
C2 C2A H12B 109.5 . . ?
C2 C2A H12C 109.5 . . ?
H12A C2A H12B 109.5 . . ?
H12A C2A H12C 109.5 . . ?
H12B C2A H12C 109.5 . . ?
C6 C6A H25A 109.5 . . ?
C6 C6A H25B 109.5 . . ?
C6 C6A H25C 109.5 . . ?
H25A C6A H25B 109.5 . . ?
H25A C6A H25C 109.5 . . ?
H25B C6A H25C 109.5 . . ?
C3 C3A H1H 108.1 . . ?
C3 C3A H1B 108.8 . . ?
C3 C3A H1A 111.5 . . ?
H1H C3A H1B 109.5 . . ?
H1H C3A H1A 109.5 . . ?
H1B C3A H1A 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
Al1 Al2 2.5434(13) . ?
Al1 N1 1.951(8) . ?
Al1 N2 1.95375(5) . ?
Al1 C111 2.387(8) . ?
Al1 C1 1.996(6) . ?
Al2 N3 1.944(4) . ?
Al2 C211 2.383(8) . ?
Al2 N4 1.941(8) . ?
Al2 C4 2.0205(14) . ?
N1 C11 1.407(13) . ?
N1 C111 1.355(10) . ?
N2 C111 1.330(9) . ?
N2 C21 1.427(9) . ?
N3 C211 1.321(11) . ?
N3 C31 1.430(10) . ?
C12 C11 1.404(14) . ?
C12 C13 1.395(15) . ?
C12 C121 1.530(10) . ?
C11 C16 1.413(12) . ?
C13 H008 0.9500 . ?
C13 C14 1.369(15) . ?
C111 C112 1.502(12) . ?
C16 C15 1.389(12) . ?
C16 C1A 1.532(14) . ?
C21 C22 1.406(13) . ?
C21 C26 1.391(13) . ?
C121 H00C 1.0000 . ?
C121 C122 1.516(10) . ?
C121 C123 1.522(13) . ?
C211 C212 1.493(12) . ?
C211 N4 1.333(11) . ?
C323 H00A 0.9800 . ?
C323 H00B 0.9800 . ?
C323 H00D 0.9800 . ?
C323 C321 1.538(12) . ?
C212 H00E 0.9900 . ?
C212 H00F 0.9900 . ?
C212 C213 1.531(12) . ?
C122 H00G 0.9800 . ?
C122 H00H 0.9800 . ?
C122 H00I 0.9800 . ?
C22 C221 1.492(16) . ?
C22 C23 1.408(15) . ?
C35 H00J 0.9500 . ?
C35 C34 1.389(18) . ?
C35 C36 1.385(14) . ?
C113 H00K 0.9900 . ?
C113 H00L 0.9900 . ?
C113 H00M 0.9900 . ?
C113 H00N 0.9900 . ?
C113 C112 1.538(13) . ?
C113 C114 1.517(17) . ?
C113 C116 1.581(18) . ?
C1 H00O 1.0000 . ?
C1 C2 1.508(12) . ?
C1 C6 1.501(13) . ?
N4 C41 1.427(12) . ?
C32 C31 1.402(13) . ?
C32 C321 1.534(12) . ?
C32 C33 1.376(14) . ?
C2 H00Q 0.9500 . ?
C2 C3 1.351(13) . ?
C2 C2A 1.57(4) . ?
C34 H00R 0.9500 . ?
C34 C33 1.412(15) . ?
C221 H00S 1.0000 . ?
C221 C222 1.532(19) . ?
C221 C223 1.555(17) . ?
C31 C36 1.414(12) . ?
C213 H00U 0.9900 . ?
C213 H00V 0.9900 . ?
C213 H00P 0.9900 . ?
C213 H00T 0.9900 . ?
C213 C214 1.49(2) . ?
C213 C216 1.566(17) . ?
C4 H00W 1.0000 . ?
C4 C3 1.486(12) . ?
C4 C5 1.472(12) . ?
C6 H00X 0.9500 . ?
C6 C5 1.341(14) . ?
C6 C6A 1.54(3) . ?
C112 H00Y 0.9900 . ?
C112 H 0.9900 . ?
C44 H00Z 0.9500 . ?
C44 C43 1.401(11) . ?
C44 C45 1.389(13) . ?
C43 H010 0.9500 . ?
C43 C42 1.373(10) . ?
C322 H01A 0.9800 . ?
C322 H01B 0.9800 . ?
C322 H01C 0.9800 . ?
C322 C321 1.537(15) . ?
C14 H012 0.9500 . ?
C14 C15 1.353(13) . ?
C15 H013 0.9500 . ?
C361 H015 1.0000 . ?
C361 H01D 1.0000 . ?
C361 C36 1.519(14) . ?
C361 C362 1.56(2) . ?
C361 C363 1.51(2) . ?
C361 C364 1.489(16) . ?
C361 C365 1.526(18) . ?
C262 H01E 0.9800 . ?
C262 H01F 0.9800 . ?
C262 H01G 0.9800 . ?
C262 C261 1.533(15) . ?
C123 H01H 0.9800 . ?
C123 H01I 0.9800 . ?
C123 H01J 0.9800 . ?
C3 H018 0.9500 . ?
C3 C3A 1.73(5) . ?
C25 H019 0.9500 . ?
C25 C24 1.358(16) . ?
C25 C26 1.431(13) . ?
C321 H01K 1.0000 . ?
C41 C42 1.402(12) . ?
C41 C46 1.420(12) . ?
C42 C421 1.528(14) . ?
C462 H01L 0.9800 . ?
C462 H01M 0.9800 . ?
C462 H01N 0.9800 . ?
C462 C461 1.530(11) . ?
C23 H01O 0.9500 . ?
C23 C24 1.362(18) . ?
C461 H01P 1.0000 . ?
C461 C46 1.516(9) . ?
C461 C463 1.51925(4) . ?
C5 H01Q 0.9500 . ?
C5 C5A 1.65(3) . ?
C24 H01R 0.9500 . ?
C46 C45 1.382(15) . ?
C263 H01S 0.9800 . ?
C263 H01T 0.9800 . ?
C263 H01U 0.9800 . ?
C263 C261 1.527(13) . ?
C45 H01V 0.9500 . ?
C463 H01W 0.9800 . ?
C463 H01X 0.9800 . ?
C463 H01Y 0.9800 . ?
C114 H01Z 0.9900 . ?
C114 HA 0.9900 . ?
C114 C115 1.51(2) . ?
C1A H01 1.0000 . ?
C1A C1E 1.565(12) . ?
C1A C1Q 1.479(12) . ?
C214 H1 0.9900 . ?
C214 HB 0.9900 . ?
C214 C215 1.530(19) . ?
C115 H2 0.9800 . ?
C115 HC 0.9800 . ?
C115 HD 0.9800 . ?
C215 H40A 0.9800 . ?
C215 H40B 0.9800 . ?
C215 H40C 0.9800 . ?
C216 H3A 0.9900 . ?
C216 H3B 0.9900 . ?
C216 C217 1.530(19) . ?
C217 H40D 0.9800 . ?
C217 H40E 0.9800 . ?
C217 H215 0.9800 . ?
C116 H5A 0.9900 . ?
C116 H5B 0.9900 . ?
C116 C117 1.51(2) . ?
C117 H8A 0.9800 . ?
C117 H8B 0.9800 . ?
C117 H8C 0.9800 . ?
C1E H13A 0.9800 . ?
C1E H13B 0.9800 . ?
C1E H13C 0.9800 . ?
C33 H18 0.9500 . ?
C261 H19 1.0000 . ?
C261 C26 1.494(13) . ?
C222 H15A 0.9800 . ?
C222 H15B 0.9800 . ?
C222 H15C 0.9800 . ?
C223 H16A 0.9800 . ?
C223 H16B 0.9800 . ?
C223 H16C 0.9800 . ?
C362 H6A 0.9800 . ?
C362 H6B 0.9800 . ?
C362 H6C 0.9800 . ?
C363 H21A 0.9800 . ?
C363 H21B 0.9800 . ?
C363 H21C 0.9800 . ?
C364 H6AA 0.9800 . ?
C364 H6AB 0.9800 . ?
C364 H6AC 0.9800 . ?
C365 H21D 0.9800 . ?
C365 H21E 0.9800 . ?
C365 H21F 0.9800 . ?
C421 H22 1.0000 . ?
C421 C422 1.550(11) . ?
C421 C423 1.509(16) . ?
C422 H24A 0.9800 . ?
C422 H24B 0.9800 . ?
C422 H24C 0.9800 . ?
C423 H23A 0.9800 . ?
C423 H23B 0.9800 . ?
C423 H23C 0.9800 . ?
C1Q H17A 0.9800 . ?
C1Q H17B 0.9800 . ?
C1Q H17C 0.9800 . ?
C5A H26A 0.9800 . ?
C5A H26B 0.9800 . ?
C5A H26C 0.9800 . ?
C2A H12A 0.9800 . ?
C2A H12B 0.9800 . ?
C2A H12C 0.9800 . ?
C6A H25A 0.9800 . ?
C6A H25B 0.9800 . ?
C6A H25C 0.9800 . ?
C3A H1H 0.9800 . ?
C3A H1B 0.9800 . ?
C3A H1A 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
Al1 N1 C11 C12 -80.4(12) . . . . ?
Al1 N1 C11 C16 92.6(11) . . . . ?
Al1 N1 C111 N2 -1.9(5) . . . . ?
Al1 N1 C111 C112 173.3(7) . . . . ?
Al1 N2 C111 N1 1.9(5) . . . . ?
Al1 N2 C111 C112 -173.2(8) . . . . ?
Al1 N2 C21 C22 -78.0(9) . . . . ?
Al1 N2 C21 C26 96.5(8) . . . . ?
Al1 C1 C2 C3 -70.4(9) . . . . ?
Al1 C1 C2 C2A 105(2) . . . . ?
Al1 C1 C6 C5 78.9(9) . . . . ?
Al1 C1 C6 C6A -113.8(16) . . . . ?
Al2 N3 C211 C212 -172.8(7) . . . . ?
Al2 N3 C211 N4 0.9(6) . . . . ?
Al2 N3 C31 C32 95.8(10) . . . . ?
Al2 N3 C31 C36 -77.6(10) . . . . ?
Al2 C211 N4 C41 166.6(9) . . . . ?
Al2 N4 C41 C42 92.7(10) . . . . ?
Al2 N4 C41 C46 -84.0(11) . . . . ?
Al2 C4 C3 C2 80.0(8) . . . . ?
Al2 C4 C3 C3A -108(3) . . . . ?
Al2 C4 C5 C6 -71.4(9) . . . . ?
Al2 C4 C5 C5A 99.6(12) . . . . ?
N1 C11 C16 C15 -172.9(8) . . . . ?
N1 C11 C16 C1A 6.5(15) . . . . ?
N1 C111 C112 C113 -61.2(11) . . . . ?
N2 C111 C112 C113 113.2(9) . . . . ?
N2 C21 C22 C221 -7.7(13) . . . . ?
N2 C21 C22 C23 172.4(8) . . . . ?
N2 C21 C26 C25 -172.2(8) . . . . ?
N2 C21 C26 C261 9.4(13) . . . . ?
N3 C211 C212 C213 112.3(9) . . . . ?
N3 C211 N4 Al2 -0.9(6) . . . . ?
N3 C211 N4 C41 165.7(7) . . . . ?
N3 C31 C36 C35 172.2(8) . . . . ?
N3 C31 C36 C361 -9.2(13) . . . . ?
C12 C11 C16 C15 0.1(14) . . . . ?
C12 C11 C16 C1A 179.5(10) . . . . ?
C12 C13 C14 C15 -2.0(16) . . . . ?
C11 N1 C111 Al1 168.6(9) . . . . ?
C11 N1 C111 N2 166.7(7) . . . . ?
C11 N1 C111 C112 -18.1(13) . . . . ?
C11 C12 C13 C14 1.0(15) . . . . ?
C11 C12 C121 C122 -130.6(8) . . . . ?
C11 C12 C121 C123 106.2(9) . . . . ?
C11 C16 C15 C14 -1.1(14) . . . . ?
C11 C16 C1A C1E -111.0(10) . . . . ?
C11 C16 C1A C1Q 125.1(10) . . . . ?
C13 C12 C11 N1 173.0(8) . . . . ?
C13 C12 C11 C16 -0.1(14) . . . . ?
C13 C12 C121 C122 49.7(10) . . . . ?
C13 C12 C121 C123 -73.5(11) . . . . ?
C13 C14 C15 C16 2.0(15) . . . . ?
C111 N1 C11 C12 118.5(9) . . . . ?
C111 N1 C11 C16 -68.5(12) . . . . ?
C111 N2 C21 C22 94.1(9) . . . . ?
C111 N2 C21 C26 -91.4(9) . . . . ?
C21 N2 C111 Al1 -175.2(5) . . . . ?
C21 N2 C111 N1 -173.3(6) . . . . ?
C21 N2 C111 C112 11.6(10) . . . . ?
C21 C22 C221 C222 123.3(13) . . . . ?
C21 C22 C221 C223 -112.1(13) . . . . ?
C21 C22 C23 C24 0.5(14) . . . . ?
C121 C12 C11 N1 -6.7(13) . . . . ?
C121 C12 C11 C16 -179.8(8) . . . . ?
C121 C12 C13 C14 -179.3(9) . . . . ?
C211 N3 C31 C32 -92.4(10) . . . . ?
C211 N3 C31 C36 94.2(9) . . . . ?
C211 C212 C213 C214 -164.4(15) . . . . ?
C211 C212 C213 C216 166.1(10) . . . . ?
C211 N4 C41 C42 -65.9(12) . . . . ?
C211 N4 C41 C46 117.4(9) . . . . ?
C212 C211 N4 Al2 173.0(7) . . . . ?
C212 C211 N4 C41 -20.4(12) . . . . ?
C212 C213 C214 C215 176.8(12) . . . . ?
C212 C213 C216 C217 -69.1(15) . . . . ?
C22 C21 C26 C25 2.0(13) . . . . ?
C22 C21 C26 C261 -176.4(9) . . . . ?
C22 C23 C24 C25 0.8(16) . . . . ?
C35 C34 C33 C32 -2.2(16) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
C1 C2 C3 C3A -175.4(18) . . . . ?
C1 C6 C5 C4 1.1(14) . . . . ?
C1 C6 C5 C5A -170.1(11) . . . . ?
N4 C211 C212 C213 -60.5(11) . . . . ?
N4 C41 C42 C43 -176.0(7) . . . . ?
N4 C41 C42 C421 0.6(14) . . . . ?
N4 C41 C46 C461 -2.8(12) . . . . ?
N4 C41 C46 C45 175.2(8) . . . . ?
C32 C31 C36 C35 -1.3(13) . . . . ?
C32 C31 C36 C361 177.3(9) . . . . ?
C2 C1 C6 C5 -34.7(12) . . . . ?
C2 C1 C6 C6A 132.6(16) . . . . ?
C34 C35 C36 C31 0.1(15) . . . . ?
C34 C35 C36 C361 -178.5(10) . . . . ?
C221 C22 C23 C24 -179.4(10) . . . . ?
C31 N3 C211 Al2 -175.0(6) . . . . ?
C31 N3 C211 C212 12.2(11) . . . . ?
C31 N3 C211 N4 -174.1(6) . . . . ?
C31 C32 C321 C323 115.1(10) . . . . ?
C31 C32 C321 C322 -122.5(10) . . . . ?
C31 C32 C33 C34 1.0(15) . . . . ?
C6 C1 C2 C3 34.4(11) . . . . ?
C6 C1 C2 C2A -151(2) . . . . ?
C112 C113 C114 C115 -176.8(13) . . . . ?
C112 C113 C116 C117 -67.1(17) . . . . ?
C44 C43 C42 C41 1.6(12) . . . . ?
C44 C43 C42 C421 -175.1(9) . . . . ?
C43 C44 C45 C46 1.9(17) . . . . ?
C43 C42 C421 C422 -56.0(12) . . . . ?
C43 C42 C421 C423 66.1(11) . . . . ?
C15 C16 C1A C1E 68.4(11) . . . . ?
C15 C16 C1A C1Q -55.5(12) . . . . ?
C262 C261 C26 C21 -121.4(10) . . . . ?
C262 C261 C26 C25 60.2(11) . . . . ?
C3 C4 C5 C6 33.1(11) . . . . ?
C3 C4 C5 C5A -156.0(12) . . . . ?
C321 C32 C31 N3 8.9(13) . . . . ?
C321 C32 C31 C36 -177.9(9) . . . . ?
C321 C32 C33 C34 179.6(10) . . . . ?
C41 C42 C421 C422 127.4(9) . . . . ?
C41 C42 C421 C423 -110.6(10) . . . . ?
C41 C46 C45 C44 0.3(16) . . . . ?
C42 C41 C46 C461 -179.5(7) . . . . ?
C42 C41 C46 C45 -1.6(14) . . . . ?
C36 C35 C34 C33 1.6(17) . . . . ?
C462 C461 C46 C41 104.8(9) . . . . ?
C462 C461 C46 C45 -73.1(11) . . . . ?
C23 C22 C221 C222 -56.8(15) . . . . ?
C23 C22 C221 C223 67.8(15) . . . . ?
C461 C46 C45 C44 178.3(10) . . . . ?
C5 C4 C3 C2 -33.0(11) . . . . ?
C5 C4 C3 C3A 139(3) . . . . ?
C24 C25 C26 C21 -0.7(14) . . . . ?
C24 C25 C26 C261 177.8(10) . . . . ?
C46 C41 C42 C43 0.6(13) . . . . ?
C46 C41 C42 C421 177.2(10) . . . . ?
C263 C261 C26 C21 114.1(10) . . . . ?
C263 C261 C26 C25 -64.3(12) . . . . ?
C45 C44 C43 C42 -2.9(14) . . . . ?
C463 C461 C46 C41 -131.3(7) . . . . ?
C463 C461 C46 C45 50.8(9) . . . . ?
C114 C113 C112 C111 -168.1(14) . . . . ?
C1A C16 C15 C14 179.5(9) . . . . ?
C116 C113 C112 C111 164.3(11) . . . . ?
C33 C32 C31 N3 -172.5(8) . . . . ?
C33 C32 C31 C36 0.7(14) . . . . ?
C33 C32 C321 C323 -63.5(13) . . . . ?
C33 C32 C321 C322 58.9(11) . . . . ?
C26 C21 C22 C221 178.0(9) . . . . ?
C26 C21 C22 C23 -1.9(14) . . . . ?
C26 C25 C24 C23 -0.6(17) . . . . ?
C362 C361 C36 C35 78.8(18) . . . . ?
C362 C361 C36 C31 -99.8(17) . . . . ?
C363 C361 C36 C35 -33.3(14) . . . . ?
C363 C361 C36 C31 148.0(12) . . . . ?
C364 C361 C36 C35 63.1(14) . . . . ?
C364 C361 C36 C31 -115.5(12) . . . . ?
C365 C361 C36 C35 -67.1(12) . . . . ?
C365 C361 C36 C31 114.2(10) . . . . ?
C2A C2 C3 C4 -176.7(17) . . . . ?
C6A C6 C5 C4 -167.8(14) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.41878
2 0.58122
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.052 -0.122 0.495 171.6 43.1 '1 C7H8'
2 0.552 0.122 0.995 171.6 43.1 '1 C7H8'
