# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Reiner Anwander'
_publ_contact_author_address     
;
Department of Chemistry
University of Bergen
Realfagbygget
Allegaten 41
Bergen
N-5007
NORWAY
;

_publ_contact_author_email       REINER.ANWANDER@KJ.UIB.NO

_publ_section_title              
;
The Organolanthanide-Launched Trofimenko-Tebbe Plot
;
loop_
_publ_author_name
'Reiner Anwander'
'Gong Kiel'
'Josef Takats'
'Karl W. Tornroos'
'Melanie Zimmermann'

# Attachment 'Compound3_rev.cif'

data_Compound3
_database_code_depnum_ccdc_archive 'CCDC 656616'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H43 Al B N6, C14 H40 Al4 Y'
_chemical_formula_sum            'C39 H83 Al5 B N6 Y'
_chemical_formula_weight         870.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   29.6427(17)
_cell_length_b                   9.5879(6)
_cell_length_c                   18.0884(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5140.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5634
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.09

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.816505
_exptl_absorpt_correction_T_max  0.816505
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2003). SADABS. Version 2004/1. University of
G\"ottingen, Germany.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49108
_diffrn_reflns_av_R_equivalents  0.2173
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         23.32
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.32
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             7423
_reflns_number_gt                4683
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_cell_refinement       
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_data_reduction        
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_structure_solution    
;
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of
G\"ottingen, Germany.
;
_computing_structure_refinement  
;
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of
G\"ottingen, Germany.
;
_computing_molecular_graphics    
;
Brandenburg, K. (2005). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn,
Germany.
;
_computing_publication_material  
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison,
Wisconsin, USA.
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections, except for 2 0 1, 2 0 -1 and
2 0 0 which were evidently in error due to shadowing or removed during
integration due to too large Lorentz functions (peak width).
The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

H atoms belonging to coordinating CH~2~ groups (C1 and C2) were refined
with DFIX C-H 0.91 and H-H 1.61 \% and U~iso~ set to be 1.2 times that of
the parent carbon atom. Coordinating CH~3~ groups (C5, C8, C9 and C12) were
refined as rigid pyramidal groups (DFIX C-H 0.98 and H-H 1.60 \%) U~iso~ set
to be 1.5 times that of the parent carbon atom.
The remaining methyl groups were refined as rigid pyramidal groups
(AFIX 137) with U~iso~ set to be 1.5 times that of the parent carbon atom.

The H-atom on atom B1 clearly appears in the residual density Fourier map.
It refines with a sensible U~iso~value, still the latter was set to be 1.2
times that of the parent boron atom.

COMMENT on checkCIF alerts:

The crystal specinmen was small and the instrinsic scattering power much
limited. The data were integrated to 0.90 \%A, were the outer shell
0.95-0.90 \%A had a mean I/sigma(I) just below 2.

A,B alerts (PLAT390) pertain to calculations of M-C-H angles of the refined
coordinated methyl groups (C5, C8, C9 and C12). This refinement allows for
the threefold axis of the pyramidal rigid body to be non-parallel with the
C-Al bond axis, which generates the alerts.
This is however a bona fide structural feature of the coordinated methyl
groups.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+8.4848P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(9)
_refine_ls_number_reflns         7423
_refine_ls_number_parameters     533
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.090

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.39001(2) 0.46780(7) 0.44496(5) 0.02265(18) Uani 1 1 d . . .
B1 B 0.3556(3) 0.6814(11) 0.0709(5) 0.023(2) Uani 1 1 d . . .
HB1 H 0.351(2) 0.585(8) 0.077(4) 0.028 Uiso 1 1 d . . .
Al1 Al 0.39966(8) 0.4742(3) 0.60965(13) 0.0269(6) Uani 1 1 d . . .
N1 N 0.3153(2) 0.8976(6) 0.1181(3) 0.0206(16) Uani 1 1 d . . .
C1 C 0.3421(3) 0.4312(8) 0.5462(5) 0.026(2) Uani 1 1 d D . .
H1A H 0.325(2) 0.406(6) 0.592(2) 0.031 Uiso 1 1 d D . .
H1B H 0.333(2) 0.527(4) 0.531(4) 0.031 Uiso 1 1 d D . .
Al2 Al 0.49231(7) 0.4384(2) 0.44136(18) 0.0278(6) Uani 1 1 d . . .
C2 C 0.4510(3) 0.4426(10) 0.5321(6) 0.034(3) Uani 1 1 d D . .
H2A H 0.469(2) 0.512(4) 0.558(4) 0.040 Uiso 1 1 d D . .
H2B H 0.459(2) 0.348(3) 0.548(4) 0.040 Uiso 1 1 d D . .
N2 N 0.4112(2) 0.8742(6) 0.1043(3) 0.0201(16) Uani 1 1 d . . .
C3 C 0.4013(3) 0.3371(9) 0.6915(5) 0.037(2) Uani 1 1 d . . .
H3A H 0.4280 0.3538 0.7221 0.056 Uiso 1 1 calc R . .
H3B H 0.4025 0.2425 0.6711 0.056 Uiso 1 1 calc R . .
H3C H 0.3741 0.3471 0.7218 0.056 Uiso 1 1 calc R . .
N3 N 0.3563(2) 0.8721(7) -0.0262(4) 0.0185(18) Uani 1 1 d . . .
Al3 Al 0.32755(8) 0.2396(3) 0.49948(14) 0.0273(6) Uani 1 1 d . . .
Al4 Al 0.34591(9) 0.7334(3) 0.37604(14) 0.0286(7) Uani 1 1 d . . .
C4 C 0.3996(3) 0.6631(9) 0.6541(5) 0.044(3) Uani 1 1 d . . .
H4A H 0.4078 0.6566 0.7065 0.066 Uiso 1 1 calc R . .
H4B H 0.3694 0.7041 0.6495 0.066 Uiso 1 1 calc R . .
H4C H 0.4215 0.7221 0.6283 0.066 Uiso 1 1 calc R . .
N4 N 0.3165(2) 0.7538(7) 0.1115(4) 0.0235(16) Uani 1 1 d . . .
Al5 Al 0.36334(8) 0.9807(2) 0.06150(13) 0.0197(6) Uani 1 1 d . . .
C5 C 0.4526(3) 0.4584(10) 0.3459(5) 0.029(2) Uani 1 1 d D . .
H5A H 0.4370(17) 0.546(3) 0.337(4) 0.044 Uiso 1 1 d D . .
H5B H 0.4340(16) 0.380(4) 0.327(4) 0.044 Uiso 1 1 d D . .
H5C H 0.4816(11) 0.456(6) 0.320(4) 0.044 Uiso 1 1 d D . .
N5 N 0.4002(2) 0.7323(6) 0.1035(3) 0.0223(16) Uani 1 1 d . . .
C6 C 0.5219(3) 0.2554(8) 0.4295(5) 0.039(3) Uani 1 1 d . . .
H6A H 0.5419 0.2382 0.4718 0.059 Uiso 1 1 calc R . .
H6B H 0.5397 0.2550 0.3838 0.059 Uiso 1 1 calc R . .
H6C H 0.4989 0.1820 0.4271 0.059 Uiso 1 1 calc R . .
N6 N 0.3539(2) 0.7299(7) -0.0113(4) 0.0225(18) Uani 1 1 d . . .
C7 C 0.5312(3) 0.6034(8) 0.4353(6) 0.042(2) Uani 1 1 d . . .
H7A H 0.5543 0.5886 0.3973 0.064 Uiso 1 1 calc R . .
H7B H 0.5459 0.6189 0.4832 0.064 Uiso 1 1 calc R . .
H7C H 0.5130 0.6851 0.4224 0.064 Uiso 1 1 calc R . .
C8 C 0.3944(3) 0.7339(7) 0.4564(5) 0.028(2) Uani 1 1 d D . .
H8A H 0.4261(11) 0.710(5) 0.443(4) 0.041 Uiso 1 1 d D . .
H8B H 0.389(2) 0.692(5) 0.506(2) 0.041 Uiso 1 1 d D . .
H8C H 0.393(2) 0.836(2) 0.463(3) 0.041 Uiso 1 1 d D . .
C9 C 0.3302(3) 0.5344(10) 0.3417(5) 0.035(2) Uani 1 1 d D . .
H9A H 0.3052(15) 0.564(7) 0.309(3) 0.052 Uiso 1 1 d D . .
H9B H 0.3167(19) 0.467(6) 0.377(3) 0.052 Uiso 1 1 d D . .
H9C H 0.3520(17) 0.483(6) 0.311(3) 0.052 Uiso 1 1 d D . .
C10 C 0.3753(3) 0.8259(9) 0.2919(5) 0.040(3) Uani 1 1 d . . .
H10A H 0.3797 0.9249 0.3034 0.059 Uiso 1 1 calc R . .
H10B H 0.3562 0.8169 0.2480 0.059 Uiso 1 1 calc R . .
H10C H 0.4046 0.7821 0.2826 0.059 Uiso 1 1 calc R . .
C11 C 0.2907(3) 0.8152(9) 0.4171(5) 0.041(3) Uani 1 1 d . . .
H11A H 0.2672 0.8166 0.3791 0.062 Uiso 1 1 calc R . .
H11B H 0.2969 0.9107 0.4336 0.062 Uiso 1 1 calc R . .
H11C H 0.2805 0.7592 0.4592 0.062 Uiso 1 1 calc R . .
C12 C 0.3742(3) 0.2080(8) 0.4156(4) 0.034(2) Uani 1 1 d . . .
H12A H 0.4048 0.2146 0.4360 0.052 Uiso 1 1 calc R . .
H12B H 0.3702 0.2792 0.3773 0.052 Uiso 1 1 calc R . .
H12C H 0.3698 0.1153 0.3940 0.052 Uiso 1 1 calc R . .
C13 C 0.2663(2) 0.2363(9) 0.4553(6) 0.042(2) Uani 1 1 d . . .
H13A H 0.2506 0.1511 0.4707 0.063 Uiso 1 1 calc R . .
H13B H 0.2687 0.2382 0.4013 0.063 Uiso 1 1 calc R . .
H13C H 0.2492 0.3180 0.4722 0.063 Uiso 1 1 calc R . .
C14 C 0.3418(3) 0.0881(8) 0.5689(5) 0.035(2) Uani 1 1 d . . .
H14A H 0.3315 -0.0009 0.5483 0.052 Uiso 1 1 calc R . .
H14B H 0.3266 0.1052 0.6161 0.052 Uiso 1 1 calc R . .
H14C H 0.3745 0.0844 0.5769 0.052 Uiso 1 1 calc R . .
C15 C 0.3676(3) 1.1832(8) 0.0554(5) 0.034(2) Uani 1 1 d . . .
H15A H 0.3968 1.2092 0.0340 0.051 Uiso 1 1 calc R . .
H15B H 0.3649 1.2233 0.1050 0.051 Uiso 1 1 calc R . .
H15C H 0.3432 1.2189 0.0240 0.051 Uiso 1 1 calc R . .
C16 C 0.2795(3) 0.9268(8) 0.1628(4) 0.023(2) Uani 1 1 d . . .
C17 C 0.2667(3) 1.0746(8) 0.1872(5) 0.028(2) Uani 1 1 d . . .
C18 C 0.2539(3) 1.1646(9) 0.1202(4) 0.032(2) Uani 1 1 d . . .
H18A H 0.2806 1.1795 0.0892 0.048 Uiso 1 1 calc R . .
H18B H 0.2424 1.2548 0.1374 0.048 Uiso 1 1 calc R . .
H18C H 0.2305 1.1170 0.0914 0.048 Uiso 1 1 calc R . .
C19 C 0.3063(3) 1.1371(9) 0.2309(5) 0.037(2) Uani 1 1 d . . .
H19A H 0.3333 1.1386 0.1997 0.055 Uiso 1 1 calc R . .
H19B H 0.3121 1.0801 0.2749 0.055 Uiso 1 1 calc R . .
H19C H 0.2988 1.2325 0.2460 0.055 Uiso 1 1 calc R . .
C20 C 0.2259(4) 1.0672(11) 0.2394(6) 0.046(3) Uani 1 1 d . . .
H20A H 0.1998 1.0301 0.2126 0.070 Uiso 1 1 calc R . .
H20B H 0.2189 1.1609 0.2578 0.070 Uiso 1 1 calc R . .
H20C H 0.2330 1.0060 0.2812 0.070 Uiso 1 1 calc R . .
C21 C 0.2588(3) 0.8040(8) 0.1819(4) 0.023(2) Uani 1 1 d . . .
H21A H 0.2328 0.7949 0.2122 0.028 Uiso 1 1 calc R . .
C22 C 0.2820(3) 0.6971(8) 0.1497(4) 0.021(2) Uani 1 1 d . . .
C23 C 0.2732(3) 0.5438(9) 0.1506(5) 0.026(2) Uani 1 1 d . . .
H23A H 0.3009 0.4941 0.1637 0.039 Uiso 1 1 calc R . .
H23B H 0.2630 0.5137 0.1016 0.039 Uiso 1 1 calc R . .
H23C H 0.2497 0.5230 0.1872 0.039 Uiso 1 1 calc R . .
C24 C 0.4537(3) 0.8832(9) 0.1352(4) 0.026(2) Uani 1 1 d . . .
C25 C 0.4773(3) 1.0221(9) 0.1474(5) 0.035(2) Uani 1 1 d . . .
C26 C 0.4499(3) 1.1187(9) 0.1972(5) 0.043(3) Uani 1 1 d . . .
H26A H 0.4442 1.0726 0.2447 0.064 Uiso 1 1 calc R . .
H26B H 0.4210 1.1404 0.1733 0.064 Uiso 1 1 calc R . .
H26C H 0.4667 1.2052 0.2056 0.064 Uiso 1 1 calc R . .
C27 C 0.5224(3) 0.9917(10) 0.1863(6) 0.058(3) Uani 1 1 d . . .
H27A H 0.5166 0.9512 0.2352 0.086 Uiso 1 1 calc R . .
H27B H 0.5394 1.0787 0.1920 0.086 Uiso 1 1 calc R . .
H27C H 0.5400 0.9258 0.1566 0.086 Uiso 1 1 calc R . .
C28 C 0.4878(3) 1.0888(9) 0.0719(5) 0.040(2) Uani 1 1 d . . .
H28A H 0.4596 1.1058 0.0452 0.060 Uiso 1 1 calc R . .
H28B H 0.5069 1.0257 0.0429 0.060 Uiso 1 1 calc R . .
H28C H 0.5037 1.1774 0.0794 0.060 Uiso 1 1 calc R . .
C29 C 0.4672(3) 0.7524(9) 0.1553(4) 0.023(2) Uani 1 1 d . . .
H29A H 0.4948 0.7296 0.1792 0.027 Uiso 1 1 calc R . .
C30 C 0.4343(3) 0.6598(8) 0.1353(4) 0.023(2) Uani 1 1 d . . .
C31 C 0.4328(3) 0.5057(8) 0.1446(4) 0.034(2) Uani 1 1 d . . .
H31A H 0.4078 0.4808 0.1776 0.051 Uiso 1 1 calc R . .
H31B H 0.4613 0.4734 0.1661 0.051 Uiso 1 1 calc R . .
H31C H 0.4283 0.4613 0.0964 0.051 Uiso 1 1 calc R . .
C32 C 0.3546(3) 0.8789(9) -0.1028(4) 0.020(2) Uani 1 1 d . . .
C33 C 0.3559(3) 1.0159(10) -0.1438(4) 0.028(2) Uani 1 1 d . . .
C34 C 0.3150(3) 1.1069(9) -0.1242(5) 0.041(3) Uani 1 1 d . . .
H34A H 0.3162 1.1318 -0.0717 0.061 Uiso 1 1 calc R . .
H34B H 0.2872 1.0549 -0.1342 0.061 Uiso 1 1 calc R . .
H34C H 0.3155 1.1919 -0.1542 0.061 Uiso 1 1 calc R . .
C35 C 0.4003(3) 1.0927(9) -0.1298(5) 0.035(2) Uani 1 1 d . . .
H35A H 0.4017 1.1220 -0.0779 0.053 Uiso 1 1 calc R . .
H35B H 0.4019 1.1750 -0.1618 0.053 Uiso 1 1 calc R . .
H35C H 0.4256 1.0304 -0.1407 0.053 Uiso 1 1 calc R . .
C36 C 0.3529(3) 0.9859(9) -0.2281(4) 0.038(2) Uani 1 1 d . . .
H36A H 0.3793 0.9317 -0.2436 0.058 Uiso 1 1 calc R . .
H36B H 0.3521 1.0743 -0.2552 0.058 Uiso 1 1 calc R . .
H36C H 0.3254 0.9328 -0.2385 0.058 Uiso 1 1 calc R . .
C37 C 0.3516(2) 0.7479(9) -0.1319(5) 0.021(2) Uani 1 1 d . . .
H37A H 0.3505 0.7245 -0.1829 0.025 Uiso 1 1 calc R . .
C38 C 0.3505(3) 0.6568(8) -0.0740(5) 0.025(2) Uani 1 1 d . . .
C39 C 0.3454(3) 0.5009(7) -0.0758(4) 0.028(2) Uani 1 1 d . . .
H39A H 0.3686 0.4581 -0.0445 0.042 Uiso 1 1 calc R . .
H39B H 0.3488 0.4676 -0.1267 0.042 Uiso 1 1 calc R . .
H39C H 0.3154 0.4752 -0.0573 0.042 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y1 0.0211(4) 0.0253(4) 0.0216(4) 0.0009(5) -0.0004(5) 0.0004(4)
B1 0.030(6) 0.029(6) 0.011(6) 0.005(5) 0.000(5) -0.004(5)
Al1 0.0299(15) 0.0291(14) 0.0216(14) 0.0015(13) 0.0002(12) -0.0007(13)
N1 0.020(4) 0.021(4) 0.022(4) -0.002(3) 0.005(3) 0.003(3)
C1 0.031(6) 0.023(5) 0.024(6) 0.001(4) 0.002(4) -0.003(4)
Al2 0.0179(12) 0.0413(16) 0.0241(13) 0.0026(16) 0.0002(16) -0.0008(10)
C2 0.022(6) 0.045(7) 0.035(6) 0.010(5) 0.003(5) 0.001(5)
N2 0.018(4) 0.013(4) 0.029(4) 0.002(3) 0.001(3) -0.004(3)
C3 0.030(6) 0.044(6) 0.038(6) -0.003(4) 0.004(5) 0.002(5)
N3 0.016(4) 0.015(4) 0.025(4) 0.005(3) -0.001(3) -0.002(3)
Al3 0.0226(15) 0.0286(15) 0.0307(16) -0.0003(12) 0.0003(12) -0.0010(13)
Al4 0.0292(16) 0.0323(17) 0.0243(15) 0.0027(13) -0.0014(13) 0.0022(13)
C4 0.065(8) 0.043(6) 0.024(5) -0.003(4) 0.002(5) -0.008(5)
N4 0.024(4) 0.017(4) 0.029(4) -0.007(3) 0.002(4) -0.001(3)
Al5 0.0201(14) 0.0185(14) 0.0205(14) -0.0004(12) 0.0000(12) -0.0034(12)
C5 0.031(6) 0.036(6) 0.021(5) 0.010(5) 0.007(4) 0.001(5)
N5 0.026(4) 0.022(4) 0.019(4) -0.004(3) 0.001(3) 0.003(3)
C6 0.028(5) 0.046(6) 0.044(7) 0.006(5) -0.002(5) 0.010(4)
N6 0.025(4) 0.015(4) 0.028(4) 0.001(3) 0.004(4) -0.001(3)
C7 0.031(5) 0.058(6) 0.038(6) 0.009(6) -0.004(6) -0.008(4)
C8 0.040(5) 0.018(4) 0.025(6) 0.002(4) -0.010(5) 0.001(4)
C9 0.028(5) 0.036(6) 0.040(6) 0.005(5) -0.018(4) 0.007(5)
C10 0.041(6) 0.043(6) 0.034(6) 0.004(5) 0.004(5) 0.010(5)
C11 0.037(6) 0.048(6) 0.039(6) 0.004(4) 0.001(5) 0.004(5)
C12 0.041(6) 0.028(5) 0.034(6) 0.009(4) -0.013(4) 0.004(4)
C13 0.022(5) 0.055(6) 0.048(7) 0.004(6) 0.005(5) -0.002(4)
C14 0.039(6) 0.030(5) 0.035(5) 0.006(4) 0.007(5) -0.011(4)
C15 0.040(6) 0.030(5) 0.032(6) 0.006(4) -0.005(5) -0.005(5)
C16 0.017(5) 0.028(6) 0.023(5) -0.001(4) -0.009(4) -0.006(4)
C17 0.022(5) 0.025(5) 0.038(5) -0.009(4) 0.005(4) 0.003(4)
C18 0.028(5) 0.037(6) 0.031(5) 0.004(4) -0.007(4) 0.004(4)
C19 0.041(6) 0.034(6) 0.036(6) -0.014(5) 0.000(5) 0.006(5)
C20 0.040(7) 0.048(7) 0.051(7) -0.016(6) -0.003(6) 0.002(6)
C21 0.027(5) 0.025(5) 0.019(5) 0.010(4) 0.008(4) 0.007(4)
C22 0.022(5) 0.019(5) 0.023(5) 0.002(4) -0.001(4) -0.004(4)
C23 0.023(6) 0.028(5) 0.028(5) -0.001(4) 0.004(4) -0.011(5)
C24 0.033(6) 0.028(6) 0.018(5) 0.002(4) 0.004(4) -0.004(4)
C25 0.033(5) 0.031(5) 0.042(6) 0.007(5) -0.017(5) -0.010(5)
C26 0.051(7) 0.029(6) 0.048(7) -0.013(5) -0.006(5) -0.006(5)
C27 0.035(6) 0.043(7) 0.095(9) 0.011(6) -0.045(6) -0.013(5)
C28 0.022(5) 0.050(6) 0.047(6) 0.009(5) 0.000(5) -0.005(5)
C29 0.017(5) 0.035(6) 0.016(5) 0.007(4) -0.002(4) 0.007(4)
C30 0.030(5) 0.017(5) 0.021(5) 0.003(4) -0.002(4) 0.004(4)
C31 0.043(6) 0.027(6) 0.033(5) 0.004(4) -0.003(4) 0.012(4)
C32 0.003(5) 0.030(6) 0.026(6) 0.001(4) -0.003(4) 0.004(4)
C33 0.028(5) 0.037(6) 0.020(5) 0.001(4) -0.005(4) 0.000(5)
C34 0.049(7) 0.028(6) 0.045(6) 0.008(5) -0.015(5) 0.000(5)
C35 0.033(6) 0.038(6) 0.036(6) 0.008(4) -0.009(5) -0.011(4)
C36 0.063(7) 0.037(6) 0.015(5) 0.002(4) -0.008(5) -0.012(5)
C37 0.013(5) 0.026(5) 0.024(5) -0.003(5) 0.000(4) -0.002(4)
C38 0.014(4) 0.023(5) 0.037(7) -0.007(4) -0.002(4) 0.001(4)
C39 0.028(5) 0.025(5) 0.032(6) -0.002(4) -0.001(4) -0.002(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Y1 Al1 2.993(2) . ?
Y1 Al3 3.031(3) . ?
Y1 Al2 3.046(2) . ?
Y1 Al4 3.122(3) . ?
Y1 H1B 2.36(6) . ?
Y1 H5A 2.52(6) . ?
Y1 H8A 2.56(5) . ?
Y1 H8B 2.41(6) . ?
Y1 H9B 2.49(6) . ?
B1 N5 1.527(11) . ?
B1 N4 1.538(11) . ?
B1 N6 1.558(11) . ?
B1 HB1 0.94(7) . ?
Al1 C3 1.980(9) . ?
Al1 C4 1.982(8) . ?
Al1 C2 2.093(10) . ?
Al1 C1 2.097(9) . ?
N1 C16 1.363(10) . ?
N1 N4 1.384(8) . ?
N1 Al5 1.927(7) . ?
C1 Al3 2.068(8) . ?
C1 H1A 0.99(2) . ?
C1 H1B 0.992(19) . ?
Al2 C7 1.961(7) . ?
Al2 C6 1.973(8) . ?
Al2 C2 2.047(11) . ?
Al2 C5 2.098(10) . ?
C2 H2A 0.98(2) . ?
C2 H2B 0.99(2) . ?
N2 C24 1.381(10) . ?
N2 N5 1.400(8) . ?
N2 Al5 1.912(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C32 1.389(9) . ?
N3 N6 1.391(8) . ?
N3 Al5 1.909(7) . ?
Al3 C14 1.966(8) . ?
Al3 C13 1.985(8) . ?
Al3 C12 2.076(8) . ?
Al4 C11 1.961(8) . ?
Al4 C10 1.964(8) . ?
Al4 C8 2.044(8) . ?
Al4 C9 2.060(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C22 1.348(9) . ?
Al5 C15 1.948(8) . ?
C5 H5A 0.971(19) . ?
C5 H5B 0.994(19) . ?
C5 H5C 0.979(19) . ?
N5 C30 1.355(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N6 C38 1.338(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.997(19) . ?
C8 H8B 0.994(19) . ?
C8 H8C 0.991(19) . ?
C9 H9A 0.994(19) . ?
C9 H9B 0.994(19) . ?
C9 H9C 0.991(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.372(10) . ?
C16 C17 1.532(10) . ?
C17 C18 1.535(11) . ?
C17 C20 1.537(13) . ?
C17 C19 1.537(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.366(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.493(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.366(10) . ?
C24 C25 1.520(11) . ?
C25 C26 1.528(12) . ?
C25 C27 1.538(11) . ?
C25 C28 1.541(12) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.368(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.488(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.365(11) . ?
C32 C33 1.509(12) . ?
C33 C35 1.529(11) . ?
C33 C34 1.534(12) . ?
C33 C36 1.554(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.363(11) . ?
C37 H37A 0.9500 . ?
C38 C39 1.503(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
Al1 Y1 Al3 75.49(7) . . ?
Al1 Y1 Al2 85.87(8) . . ?
Al3 Y1 Al2 123.23(7) . . ?
Al1 Y1 Al4 114.88(8) . . ?
Al3 Y1 Al4 117.58(8) . . ?
Al2 Y1 Al4 118.94(7) . . ?
Al1 Y1 H1B 53.4(16) . . ?
Al3 Y1 H1B 61.7(12) . . ?
Al2 Y1 H1B 138.0(18) . . ?
Al4 Y1 H1B 76.7(7) . . ?
Al1 Y1 H5A 135.6(14) . . ?
Al3 Y1 H5A 143.7(12) . . ?
Al2 Y1 H5A 57.3(11) . . ?
Al4 Y1 H5A 71.3(5) . . ?
H1B Y1 H5A 146.7(7) . . ?
Al1 Y1 H8A 87.3(15) . . ?
Al3 Y1 H8A 156.2(10) . . ?
Al2 Y1 H8A 70.6(6) . . ?
Al4 Y1 H8A 55.2(12) . . ?
H1B Y1 H8A 94.9(15) . . ?
H5A Y1 H8A 59.3(16) . . ?
Al1 Y1 H8B 61.8(7) . . ?
Al3 Y1 H8B 119.3(9) . . ?
Al2 Y1 H8B 95.7(15) . . ?
Al4 Y1 H8B 56.9(11) . . ?
H1B Y1 H8B 58.5(18) . . ?
H5A Y1 H8B 95.4(12) . . ?
H8A Y1 H8B 36.9(7) . . ?
Al1 Y1 H9B 124.9(10) . . ?
Al3 Y1 H9B 68.0(6) . . ?
Al2 Y1 H9B 149.0(12) . . ?
Al4 Y1 H9B 56.0(11) . . ?
H1B Y1 H9B 73(2) . . ?
H5A Y1 H9B 95.8(14) . . ?
H8A Y1 H9B 111.1(16) . . ?
H8B Y1 H9B 103(2) . . ?
N5 B1 N4 108.8(7) . . ?
N5 B1 N6 107.5(7) . . ?
N4 B1 N6 107.2(7) . . ?
N5 B1 HB1 113(5) . . ?
N4 B1 HB1 106(5) . . ?
N6 B1 HB1 113(5) . . ?
C3 Al1 C4 107.7(4) . . ?
C3 Al1 C2 112.8(4) . . ?
C4 Al1 C2 113.9(4) . . ?
C3 Al1 C1 107.3(4) . . ?
C4 Al1 C1 113.6(4) . . ?
C2 Al1 C1 101.4(4) . . ?
C3 Al1 Y1 137.1(3) . . ?
C4 Al1 Y1 115.0(3) . . ?
C2 Al1 Y1 53.1(3) . . ?
C1 Al1 Y1 51.2(2) . . ?
C16 N1 N4 106.0(6) . . ?
C16 N1 Al5 143.7(5) . . ?
N4 N1 Al5 110.3(5) . . ?
Al3 C1 Al1 124.6(4) . . ?
Al3 C1 H1A 91(4) . . ?
Al1 C1 H1A 90(4) . . ?
Al3 C1 H1B 131(5) . . ?
Al1 C1 H1B 100(5) . . ?
H1A C1 H1B 109(3) . . ?
C7 Al2 C6 116.7(4) . . ?
C7 Al2 C2 112.4(4) . . ?
C6 Al2 C2 111.7(4) . . ?
C7 Al2 C5 102.1(4) . . ?
C6 Al2 C5 104.0(4) . . ?
C2 Al2 C5 108.8(3) . . ?
C7 Al2 Y1 120.8(3) . . ?
C6 Al2 Y1 121.8(3) . . ?
C2 Al2 Y1 52.1(3) . . ?
C5 Al2 Y1 56.7(3) . . ?
Al2 C2 Al1 167.2(5) . . ?
Al2 C2 H2A 94(5) . . ?
Al1 C2 H2A 89(5) . . ?
Al2 C2 H2B 94(5) . . ?
Al1 C2 H2B 96(5) . . ?
H2A C2 H2B 110(3) . . ?
C24 N2 N5 106.1(6) . . ?
C24 N2 Al5 143.8(5) . . ?
N5 N2 Al5 110.0(5) . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C32 N3 N6 103.7(7) . . ?
C32 N3 Al5 143.9(7) . . ?
N6 N3 Al5 112.3(5) . . ?
C14 Al3 C13 116.2(4) . . ?
C14 Al3 C1 110.5(4) . . ?
C13 Al3 C1 111.7(4) . . ?
C14 Al3 C12 102.5(3) . . ?
C13 Al3 C12 108.3(4) . . ?
C1 Al3 C12 106.8(3) . . ?
C14 Al3 Y1 127.6(3) . . ?
C13 Al3 Y1 116.1(3) . . ?
C1 Al3 Y1 50.5(2) . . ?
C12 Al3 Y1 57.3(2) . . ?
C11 Al4 C10 118.9(4) . . ?
C11 Al4 C8 108.4(4) . . ?
C10 Al4 C8 103.8(4) . . ?
C11 Al4 C9 107.2(4) . . ?
C10 Al4 C9 106.6(4) . . ?
C8 Al4 C9 112.1(3) . . ?
C11 Al4 Y1 121.6(3) . . ?
C10 Al4 Y1 119.5(3) . . ?
C8 Al4 Y1 54.8(2) . . ?
C9 Al4 Y1 57.3(2) . . ?
Al1 C4 H4A 109.5 . . ?
Al1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Al1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 N4 N1 109.8(6) . . ?
C22 N4 B1 129.3(7) . . ?
N1 N4 B1 120.7(6) . . ?
N3 Al5 N2 97.2(3) . . ?
N3 Al5 N1 97.8(3) . . ?
N2 Al5 N1 96.4(3) . . ?
N3 Al5 C15 120.2(3) . . ?
N2 Al5 C15 120.5(3) . . ?
N1 Al5 C15 119.4(3) . . ?
Al2 C5 H5A 119(4) . . ?
Al2 C5 H5B 121(4) . . ?
H5A C5 H5B 109(3) . . ?
Al2 C5 H5C 84(4) . . ?
H5A C5 H5C 111(3) . . ?
H5B C5 H5C 108(3) . . ?
C30 N5 N2 108.7(6) . . ?
C30 N5 B1 130.2(7) . . ?
N2 N5 B1 121.1(6) . . ?
Al2 C6 H6A 109.5 . . ?
Al2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Al2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C38 N6 N3 110.7(7) . . ?
C38 N6 B1 130.9(7) . . ?
N3 N6 B1 118.4(6) . . ?
Al2 C7 H7A 109.5 . . ?
Al2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al4 C8 H8A 120(4) . . ?
Al4 C8 H8B 122(4) . . ?
H8A C8 H8B 105(3) . . ?
Al4 C8 H8C 93(4) . . ?
H8A C8 H8C 107(3) . . ?
H8B C8 H8C 107(3) . . ?
Al4 C9 H9A 95(4) . . ?
Al4 C9 H9B 120(4) . . ?
H9A C9 H9B 106(3) . . ?
Al4 C9 H9C 119(4) . . ?
H9A C9 H9C 107(3) . . ?
H9B C9 H9C 108(3) . . ?
Al4 C10 H10A 109.5 . . ?
Al4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Al4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al4 C11 H11A 109.5 . . ?
Al4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Al4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Al3 C12 H12A 109.5 . . ?
Al3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Al3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al3 C13 H13A 109.5 . . ?
Al3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al3 C14 H14A 109.5 . . ?
Al3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al5 C15 H15A 109.5 . . ?
Al5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C21 108.8(7) . . ?
N1 C16 C17 123.6(7) . . ?
C21 C16 C17 127.7(7) . . ?
C16 C17 C18 110.8(7) . . ?
C16 C17 C20 109.2(7) . . ?
C18 C17 C20 108.4(7) . . ?
C16 C17 C19 108.6(7) . . ?
C18 C17 C19 112.1(7) . . ?
C20 C17 C19 107.6(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C16 108.1(7) . . ?
C22 C21 H21A 126.0 . . ?
C16 C21 H21A 126.0 . . ?
N4 C22 C21 107.4(7) . . ?
N4 C22 C23 122.4(7) . . ?
C21 C22 C23 130.2(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 N2 108.5(7) . . ?
C29 C24 C25 129.0(8) . . ?
N2 C24 C25 122.3(7) . . ?
C24 C25 C26 111.8(7) . . ?
C24 C25 C27 107.5(7) . . ?
C26 C25 C27 107.9(8) . . ?
C24 C25 C28 109.1(7) . . ?
C26 C25 C28 112.2(7) . . ?
C27 C25 C28 108.0(7) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 C30 108.4(7) . . ?
C24 C29 H29A 125.8 . . ?
C30 C29 H29A 125.8 . . ?
N5 C30 C29 108.1(7) . . ?
N5 C30 C31 122.4(7) . . ?
C29 C30 C31 129.5(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 N3 110.1(8) . . ?
C37 C32 C33 127.9(7) . . ?
N3 C32 C33 122.0(8) . . ?
C32 C33 C35 111.0(7) . . ?
C32 C33 C34 111.3(7) . . ?
C35 C33 C34 111.6(7) . . ?
C32 C33 C36 108.6(7) . . ?
C35 C33 C36 107.5(7) . . ?
C34 C33 C36 106.7(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C32 107.2(8) . . ?
C38 C37 H37A 126.4 . . ?
C32 C37 H37A 126.4 . . ?
N6 C38 C37 108.3(7) . . ?
N6 C38 C39 123.1(7) . . ?
C37 C38 C39 128.6(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?