# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mulnd171

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H69 Al B Li N2 O3'
_chemical_formula_weight         682.71

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'
Al Al 0.0645 0.0514 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   18.8493(11)
_cell_length_b                   10.4332(4)
_cell_length_c                   22.2694(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.559(4)
_cell_angle_gamma                90.00
_cell_volume                     4318.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8619
_exptl_absorpt_correction_T_max  1.1921
_exptl_absorpt_process_details   mulabs

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS IIT'
_diffrn_measurement_method       phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43793
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         23.26
_reflns_number_total             6195
_reflns_number_gt                5062
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-AREA
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F² are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.

  The crystals have been of bad quality. The measured intensities were very low.
  The thermal ellipsoids are very big, but futher disorder models didn't make
  the calculation better. The R values didn't decrease, the weighting scheme
  becomes more worth and thermal ellipsoids were to big at all.
  The whole molecule was restarint especially the
  disordered groups.
  It was not possible to collect intesities at high Theta values.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0592P)²+11.2429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6195
_refine_ls_number_parameters     471
_refine_ls_number_restraints     593
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.1068
_refine_ls_wR_factor_ref         0.2362
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3197(2) 0.2712(5) 0.1871(2) 0.0458(12) Uani 1 1 d U . .
H1 H 0.2771 0.2642 0.1578 0.055 Uiso 1 1 calc R . .
C2 C 0.3258(2) 0.2412(5) 0.2461(2) 0.0437(12) Uani 1 1 d U . .
H2 H 0.2882 0.2091 0.2656 0.052 Uiso 1 1 calc R . .
C3 C 0.4165(2) 0.2376(4) 0.33800(18) 0.0312(9) Uani 1 1 d U . .
C4 C 0.4293(2) 0.1111(4) 0.3569(2) 0.0397(11) Uani 1 1 d U . .
C5 C 0.4440(3) 0.0876(5) 0.4196(2) 0.0544(13) Uani 1 1 d U . .
H5 H 0.4525 0.0021 0.4338 0.065 Uiso 1 1 calc R . .
C6 C 0.4464(3) 0.1845(6) 0.4608(2) 0.0617(15) Uani 1 1 d U . .
H6 H 0.4558 0.1659 0.5032 0.074 Uiso 1 1 calc R . .
C7 C 0.4351(3) 0.3087(5) 0.4415(2) 0.0540(13) Uani 1 1 d U . .
H7 H 0.4378 0.3755 0.4708 0.065 Uiso 1 1 calc R . .
C8 C 0.4199(2) 0.3389(5) 0.37981(19) 0.0381(10) Uani 1 1 d U . .
C9 C 0.4270(3) 0.0012(5) 0.3127(2) 0.0515(13) Uani 1 1 d U . .
H9 H 0.4256 0.0384 0.2712 0.062 Uiso 1 1 calc R . .
C10 C 0.4933(3) -0.0850(5) 0.3260(3) 0.0684(17) Uani 1 1 d U . .
H10A H 0.5368 -0.0330 0.3273 0.103 Uiso 1 1 calc R . .
H10B H 0.4913 -0.1497 0.2939 0.103 Uiso 1 1 calc R . .
H10C H 0.4942 -0.1276 0.3653 0.103 Uiso 1 1 calc R . .
C11 C 0.3583(3) -0.0793(6) 0.3115(3) 0.0750(18) Uani 1 1 d U . .
H11A H 0.3575 -0.1150 0.3521 0.112 Uiso 1 1 calc R . .
H11B H 0.3577 -0.1493 0.2821 0.112 Uiso 1 1 calc R . .
H11C H 0.3159 -0.0248 0.2996 0.112 Uiso 1 1 calc R . .
C12 C 0.4050(3) 0.4761(5) 0.3591(2) 0.0470(12) Uani 1 1 d U . .
H12 H 0.4219 0.4859 0.3191 0.056 Uiso 1 1 calc R . .
C13 C 0.3244(3) 0.5022(6) 0.3482(3) 0.0791(19) Uani 1 1 d U . .
H13A H 0.3004 0.4446 0.3165 0.119 Uiso 1 1 calc R . .
H13B H 0.3155 0.5914 0.3352 0.119 Uiso 1 1 calc R . .
H13C H 0.3053 0.4876 0.3860 0.119 Uiso 1 1 calc R . .
C14 C 0.4446(3) 0.5752(5) 0.4023(3) 0.0685(16) Uani 1 1 d U . .
H14A H 0.4257 0.5743 0.4407 0.103 Uiso 1 1 calc R . .
H14B H 0.4376 0.6604 0.3837 0.103 Uiso 1 1 calc R . .
H14C H 0.4960 0.5548 0.4102 0.103 Uiso 1 1 calc R . .
C15 C 0.3946(2) 0.3522(5) 0.11554(19) 0.0377(10) Uani 1 1 d U . .
C16 C 0.4164(2) 0.2595(5) 0.0768(2) 0.0476(12) Uani 1 1 d U . .
C17 C 0.4259(3) 0.3003(7) 0.0185(2) 0.0617(15) Uani 1 1 d U . .
H17 H 0.4400 0.2402 -0.0093 0.074 Uiso 1 1 calc R . .
C18 C 0.4150(3) 0.4270(7) 0.0013(2) 0.0705(17) Uani 1 1 d U . .
H18 H 0.4231 0.4536 -0.0379 0.085 Uiso 1 1 calc R . .
C19 C 0.3927(3) 0.5151(6) 0.0401(2) 0.0668(16) Uani 1 1 d U . .
H19 H 0.3847 0.6014 0.0271 0.080 Uiso 1 1 calc R . .
C20 C 0.3817(3) 0.4801(5) 0.0982(2) 0.0511(12) Uani 1 1 d U . .
C21 C 0.4288(3) 0.1216(6) 0.0961(3) 0.0668(15) Uani 1 1 d U . .
H21 H 0.4261 0.1162 0.1405 0.080 Uiso 1 1 calc R . .
C22 C 0.5022(4) 0.0729(8) 0.0875(4) 0.113(3) Uani 1 1 d U . .
H22A H 0.5078 0.0834 0.0448 0.169 Uiso 1 1 calc R . .
H22B H 0.5065 -0.0181 0.0985 0.169 Uiso 1 1 calc R . .
H22C H 0.5396 0.1217 0.1136 0.169 Uiso 1 1 calc R . .
C23 C 0.3716(4) 0.0328(8) 0.0625(5) 0.128(3) Uani 1 1 d U . .
H23A H 0.3240 0.0603 0.0698 0.192 Uiso 1 1 calc R . .
H23B H 0.3808 -0.0551 0.0773 0.192 Uiso 1 1 calc R . .
H23C H 0.3731 0.0360 0.0187 0.192 Uiso 1 1 calc R . .
C24 C 0.3552(4) 0.5790(5) 0.1409(3) 0.0707(17) Uani 1 1 d U . .
H24 H 0.3415 0.5308 0.1761 0.085 Uiso 1 1 calc R . .
C25 C 0.4170(4) 0.6673(8) 0.1660(4) 0.124(3) Uani 1 1 d U . .
H25A H 0.4357 0.7081 0.1322 0.186 Uiso 1 1 calc R . .
H25B H 0.4554 0.6174 0.1905 0.186 Uiso 1 1 calc R . .
H25C H 0.4000 0.7333 0.1914 0.186 Uiso 1 1 calc R . .
C26 C 0.2907(4) 0.6532(7) 0.1122(3) 0.087(2) Uani 1 1 d U . .
H26A H 0.3027 0.7038 0.0782 0.131 Uiso 1 1 calc R . .
H26B H 0.2755 0.7108 0.1424 0.131 Uiso 1 1 calc R . .
H26C H 0.2515 0.5939 0.0971 0.131 Uiso 1 1 calc R . .
C27 C 0.5852(2) 0.4851(5) 0.3044(2) 0.0439(11) Uani 1 1 d U . .
H27A H 0.5836 0.4477 0.3445 0.066 Uiso 1 1 calc R . .
H27B H 0.5528 0.5592 0.2981 0.066 Uiso 1 1 calc R . .
H27C H 0.6344 0.5127 0.3023 0.066 Uiso 1 1 calc R . .
C28 C 0.6097(3) 0.1892(5) 0.2590(3) 0.0565(14) Uani 1 1 d U . .
H28A H 0.6011 0.1311 0.2240 0.085 Uiso 1 1 calc R . .
H28B H 0.5941 0.1480 0.2942 0.085 Uiso 1 1 calc R . .
H28C H 0.6611 0.2091 0.2687 0.085 Uiso 1 1 calc R . .
C29 C 0.5792(3) 0.4237(6) 0.1610(2) 0.0548(14) Uani 1 1 d U . .
H29A H 0.6285 0.4567 0.1687 0.082 Uiso 1 1 calc R . .
H29B H 0.5460 0.4933 0.1461 0.082 Uiso 1 1 calc R . .
H29C H 0.5754 0.3557 0.1302 0.082 Uiso 1 1 calc R . .
C30 C 0.7748(4) 0.3918(8) 0.2586(3) 0.0923(11) Uani 1 1 d U A .
H30A H 0.7843 0.4836 0.2521 0.111 Uiso 1 1 calc R . .
H30B H 0.7284 0.3683 0.2332 0.111 Uiso 1 1 calc R . .
C31 C 0.8341(4) 0.3114(8) 0.2424(3) 0.0923(11) Uani 1 1 d U . .
H31A H 0.8160 0.2263 0.2273 0.111 Uiso 1 1 calc R . .
H31B H 0.8573 0.3537 0.2109 0.111 Uiso 1 1 calc R . .
C32 C 0.8835(4) 0.3001(8) 0.2991(3) 0.0923(11) Uani 1 1 d U . .
H32A H 0.9159 0.3753 0.3059 0.111 Uiso 1 1 calc R . .
H32B H 0.9129 0.2212 0.2999 0.111 Uiso 1 1 calc R . .
C33 C 0.8358(4) 0.2944(8) 0.3447(3) 0.0923(11) Uani 1 1 d U A .
H33A H 0.8227 0.2044 0.3517 0.111 Uiso 1 1 calc R . .
H33B H 0.8601 0.3310 0.3838 0.111 Uiso 1 1 calc R . .
C34 C 0.7880(5) 0.6432(9) 0.4007(4) 0.111(2) Uani 1 1 d U A .
H34A H 0.7913 0.6461 0.3568 0.133 Uiso 1 1 calc R . .
H34B H 0.8353 0.6177 0.4239 0.133 Uiso 1 1 calc R . .
C35 C 0.7638(5) 0.7730(10) 0.4227(5) 0.131(2) Uani 1 1 d U . .
H35A H 0.7979 0.8033 0.4585 0.157 Uiso 1 1 calc R . .
H35B H 0.7610 0.8380 0.3900 0.157 Uiso 1 1 calc R . .
C36 C 0.6927(6) 0.7513(10) 0.4390(5) 0.132(2) Uani 1 1 d U . .
H36A H 0.6860 0.8034 0.4747 0.158 Uiso 1 1 calc R . .
H36B H 0.6541 0.7722 0.4045 0.158 Uiso 1 1 calc R . .
C37 C 0.6930(5) 0.6199(9) 0.4526(4) 0.110(2) Uani 1 1 d U A .
H37A H 0.6432 0.5861 0.4466 0.132 Uiso 1 1 calc R . .
H37B H 0.7156 0.6048 0.4954 0.132 Uiso 1 1 calc R . .
O3 O 0.6821(2) 0.2876(5) 0.42388(19) 0.0820(13) Uani 1 1 d DU . .
C38A C 0.7211(7) 0.2829(14) 0.4855(5) 0.092(3) Uani 0.543(7) 1 d PDU A 1
H38A H 0.7731 0.2716 0.4846 0.111 Uiso 0.543(7) 1 calc PR A 1
H38B H 0.7148 0.3649 0.5064 0.111 Uiso 0.543(7) 1 calc PR A 1
C39A C 0.6977(7) 0.1859(14) 0.5167(6) 0.089(3) Uani 0.543(7) 1 d PDU A 1
H39A H 0.7298 0.1108 0.5170 0.107 Uiso 0.543(7) 1 calc PR A 1
H39B H 0.6968 0.2120 0.5593 0.107 Uiso 0.543(7) 1 calc PR A 1
C40A C 0.6338(7) 0.1578(14) 0.4897(6) 0.089(2) Uani 0.543(7) 1 d PDU A 1
H40A H 0.5992 0.1664 0.5184 0.107 Uiso 0.543(7) 1 calc PR A 1
H40B H 0.6323 0.0682 0.4749 0.107 Uiso 0.543(7) 1 calc PR A 1
C41A C 0.6150(6) 0.2438(14) 0.4396(6) 0.084(3) Uani 0.543(7) 1 d PDU A 1
H41A H 0.5868 0.3169 0.4514 0.101 Uiso 0.543(7) 1 calc PR A 1
H41B H 0.5860 0.1992 0.4047 0.101 Uiso 0.543(7) 1 calc PR A 1
C38B C 0.7386(7) 0.2033(15) 0.4502(8) 0.090(3) Uani 0.457(7) 1 d PDU A 2
H38C H 0.7555 0.1516 0.4181 0.108 Uiso 0.457(7) 1 calc PR A 2
H38D H 0.7798 0.2532 0.4718 0.108 Uiso 0.457(7) 1 calc PR A 2
C39B C 0.7106(8) 0.1231(16) 0.4912(7) 0.092(2) Uani 0.457(7) 1 d PDU A 2
H39C H 0.7432 0.0508 0.5052 0.111 Uiso 0.457(7) 1 calc PR A 2
H39D H 0.6992 0.1708 0.5268 0.111 Uiso 0.457(7) 1 calc PR A 2
C40B C 0.6543(9) 0.0864(14) 0.4562(8) 0.094(3) Uani 0.457(7) 1 d PDU A 2
H40C H 0.6165 0.0640 0.4803 0.113 Uiso 0.457(7) 1 calc PR A 2
H40D H 0.6651 0.0093 0.4333 0.113 Uiso 0.457(7) 1 calc PR A 2
C41B C 0.6309(8) 0.1831(14) 0.4166(7) 0.090(3) Uani 0.457(7) 1 d PDU A 2
H41C H 0.5836 0.2143 0.4242 0.108 Uiso 0.457(7) 1 calc PR A 2
H41D H 0.6248 0.1506 0.3743 0.108 Uiso 0.457(7) 1 calc PR A 2
Al1 Al 0.55361(7) 0.35225(13) 0.23885(6) 0.0328(3) Uani 1 1 d U . .
B1 B 0.4397(3) 0.3115(5) 0.2307(2) 0.0297(10) Uani 1 1 d U . .
N1 N 0.38595(18) 0.3144(4) 0.17568(15) 0.0342(8) Uani 1 1 d U . .
N2 N 0.39609(17) 0.2644(3) 0.27438(15) 0.0309(8) Uani 1 1 d U . .
Li1 Li 0.6960(5) 0.4097(11) 0.3642(5) 0.074(2) Uani 1 1 d U A .
O1 O 0.77248(19) 0.3678(4) 0.32132(18) 0.0692(11) Uani 1 1 d U . .
O2 O 0.7336(2) 0.5587(5) 0.4118(2) 0.0828(13) Uani 1 1 d U . .


_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
C1 C2 1.336(6) . ?
C1 N1 1.391(5) . ?
C2 N2 1.391(5) . ?
C3 C4 1.394(6) . ?
C3 C8 1.403(6) . ?
C3 N2 1.433(5) . ?
C4 C5 1.399(7) . ?
C4 C9 1.507(7) . ?
C5 C6 1.361(8) . ?
C6 C7 1.371(8) . ?
C7 C8 1.393(6) . ?
C8 C12 1.515(7) . ?
C9 C10 1.528(7) . ?
C9 C11 1.540(7) . ?
C12 C14 1.520(7) . ?
C12 C13 1.523(7) . ?
C15 C20 1.399(7) . ?
C15 C16 1.402(7) . ?
C15 N1 1.431(5) . ?
C16 C17 1.405(7) . ?
C16 C21 1.509(8) . ?
C17 C18 1.382(9) . ?
C18 C19 1.375(9) . ?
C19 C20 1.392(7) . ?
C20 C24 1.543(8) . ?
C21 C22 1.515(9) . ?
C21 C23 1.521(10) . ?
C24 C26 1.493(9) . ?
C24 C25 1.517(10) . ?
C27 Al1 2.030(5) . ?
C28 Al1 2.014(5) . ?
C29 Al1 2.018(5) . ?
C30 O1 1.427(8) . ?
C30 C31 1.488(9) . ?
C31 C32 1.445(9) . ?
C32 C33 1.465(9) . ?
C33 O1 1.441(7) . ?
C34 O2 1.406(8) . ?
C34 C35 1.536(12) . ?
C35 C36 1.462(12) . ?
C36 C37 1.403(12) . ?
C37 O2 1.433(9) . ?
O3 C38B 1.431(12) . ?
O3 C41A 1.440(10) . ?
O3 C41B 1.447(12) . ?
O3 C38A 1.447(11) . ?
O3 Li1 1.890(11) . ?
C38A C39A 1.343(12) . ?
C39A C40A 1.288(14) . ?
C40A C41A 1.430(12) . ?
C38B C39B 1.405(13) . ?
C38B C40B 2.025(18) . ?
C39B C40B 1.267(15) . ?
C40B C41B 1.364(13) . ?
Al1 B1 2.167(5) . ?
B1 N1 1.454(6) . ?
B1 N2 1.459(6) . ?
Li1 O1 1.907(11) . ?
Li1 O2 1.947(13) . ?

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
C2 C1 N1 108.8(4) . . ?
C1 C2 N2 108.9(4) . . ?
C4 C3 C8 121.7(4) . . ?
C4 C3 N2 119.3(4) . . ?
C8 C3 N2 118.9(4) . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C9 122.5(4) . . ?
C5 C4 C9 119.8(4) . . ?
C6 C5 C4 121.4(5) . . ?
C5 C6 C7 120.3(5) . . ?
C6 C7 C8 121.3(5) . . ?
C7 C8 C3 117.6(4) . . ?
C7 C8 C12 120.7(4) . . ?
C3 C8 C12 121.6(4) . . ?
C4 C9 C10 112.8(5) . . ?
C4 C9 C11 111.0(4) . . ?
C10 C9 C11 109.9(4) . . ?
C8 C12 C14 113.8(4) . . ?
C8 C12 C13 110.4(4) . . ?
C14 C12 C13 110.5(5) . . ?
C20 C15 C16 122.9(4) . . ?
C20 C15 N1 118.7(4) . . ?
C16 C15 N1 118.5(4) . . ?
C15 C16 C17 117.0(5) . . ?
C15 C16 C21 122.0(4) . . ?
C17 C16 C21 121.0(5) . . ?
C18 C17 C16 120.7(5) . . ?
C19 C18 C17 120.7(5) . . ?
C18 C19 C20 121.2(6) . . ?
C19 C20 C15 117.5(5) . . ?
C19 C20 C24 120.7(5) . . ?
C15 C20 C24 121.8(4) . . ?
C16 C21 C22 112.7(6) . . ?
C16 C21 C23 112.1(5) . . ?
C22 C21 C23 108.7(6) . . ?
C26 C24 C25 111.4(6) . . ?
C26 C24 C20 114.0(5) . . ?
C25 C24 C20 109.0(6) . . ?
O1 C30 C31 106.6(6) . . ?
C32 C31 C30 103.6(6) . . ?
C31 C32 C33 103.2(6) . . ?
O1 C33 C32 107.1(6) . . ?
O2 C34 C35 103.4(7) . . ?
C36 C35 C34 106.0(8) . . ?
C37 C36 C35 103.6(9) . . ?
C36 C37 O2 106.3(8) . . ?
C38B O3 C41A 109.2(8) . . ?
C38B O3 C41B 91.1(9) . . ?
C41A O3 C41B 36.2(8) . . ?
C38B O3 C38A 50.4(8) . . ?
C41A O3 C38A 95.0(8) . . ?
C41B O3 C38A 107.8(8) . . ?
C38B O3 Li1 121.4(7) . . ?
C41A O3 Li1 128.0(6) . . ?
C41B O3 Li1 126.6(7) . . ?
C38A O3 Li1 125.5(7) . . ?
C39A C38A O3 110.9(9) . . ?
C40A C39A C38A 107.1(10) . . ?
C39A C40A C41A 108.2(10) . . ?
C40A C41A O3 106.0(8) . . ?
C39B C38B O3 107.3(10) . . ?
C39B C38B C40B 38.2(7) . . ?
O3 C38B C40B 81.8(7) . . ?
C40B C39B C38B 98.4(12) . . ?
C39B C40B C41B 108.8(12) . . ?
C39B C40B C38B 43.4(7) . . ?
C41B C40B C38B 71.6(9) . . ?
C40B C41B O3 110.3(10) . . ?
C28 Al1 C29 108.2(2) . . ?
C28 Al1 C27 109.6(2) . . ?
C29 Al1 C27 106.4(2) . . ?
C28 Al1 B1 109.2(2) . . ?
C29 Al1 B1 112.0(2) . . ?
C27 Al1 B1 111.26(19) . . ?
N1 B1 N2 100.3(3) . . ?
N1 B1 Al1 127.5(3) . . ?
N2 B1 Al1 132.0(3) . . ?
C1 N1 C15 120.4(3) . . ?
C1 N1 B1 111.1(3) . . ?
C15 N1 B1 128.5(3) . . ?
C2 N2 C3 119.5(3) . . ?
C2 N2 B1 110.9(3) . . ?
C3 N2 B1 129.6(3) . . ?
O3 Li1 O1 113.8(6) . . ?
O3 Li1 O2 103.7(6) . . ?
O1 Li1 O2 102.6(5) . . ?
C30 O1 C33 106.8(5) . . ?
C30 O1 Li1 126.8(5) . . ?
C33 O1 Li1 126.2(5) . . ?
C34 O2 C37 108.3(6) . . ?
C34 O2 Li1 128.0(5) . . ?
C37 O2 Li1 121.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.059

_database_code_depnum_ccdc_archive 'CCDC 988558'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_nd170b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H61 B Ga Li N2 O2'
_chemical_formula_weight         653.35

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'
Ga Ga 0.2307 1.6083 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.1057(6)
_cell_length_b                   11.4410(4)
_cell_length_c                   25.9849(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.412(4)
_cell_angle_gamma                90.00
_cell_volume                     3854.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       coloumn
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59210
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         4.68
_diffrn_reflns_theta_max         27.10
_reflns_number_total             8464
_reflns_number_gt                7405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-AREA
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F² are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.

  The THF molecule shows a disorder and the termal ellopsides
  of the isopropyl substituents are also a little elongated.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0392P)²+4.0990P] where P=(Fo²+2Fc²)/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_number_reflns         8464
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000


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
C1 C 0.34712(18) 0.2123(2) 1.22508(9) 0.0289(5) Uani 1 1 d . . .
H1 H 0.3295 0.2129 1.2593 0.035 Uiso 1 1 calc R . .
C2 C 0.44078(18) 0.1881(2) 1.21288(9) 0.0292(5) Uani 1 1 d . . .
H2 H 0.5003 0.1693 1.2369 0.035 Uiso 1 1 calc R . .
C3 C 0.17523(17) 0.2702(2) 1.18349(8) 0.0258(4) Uani 1 1 d . . .
C4 C 0.15743(18) 0.3790(2) 1.20532(9) 0.0287(5) Uani 1 1 d . . .
C5 C 0.05663(19) 0.4056(3) 1.21310(10) 0.0376(6) Uani 1 1 d . . .
H5 H 0.0427 0.4784 1.2283 0.045 Uiso 1 1 calc R . .
C6 C -0.0229(2) 0.3276(3) 1.19906(11) 0.0422(7) Uani 1 1 d . . .
H6 H -0.0906 0.3463 1.2054 0.051 Uiso 1 1 calc R . .
C7 C -0.00486(19) 0.2231(3) 1.17590(10) 0.0381(6) Uani 1 1 d . . .
H7 H -0.0608 0.1716 1.1654 0.046 Uiso 1 1 calc R . .
C8 C 0.09461(18) 0.1913(2) 1.16750(9) 0.0300(5) Uani 1 1 d . . .
C9 C 0.2435(2) 0.4689(2) 1.21759(10) 0.0349(5) Uani 1 1 d . . .
H9 H 0.3085 0.4247 1.2296 0.042 Uiso 1 1 calc R . .
C10 C 0.2283(3) 0.5548(3) 1.26068(13) 0.0549(8) Uani 1 1 d . . .
H10A H 0.2868 0.6089 1.2663 0.082 Uiso 1 1 calc R . .
H10B H 0.2239 0.5117 1.2929 0.082 Uiso 1 1 calc R . .
H10C H 0.1644 0.5989 1.2506 0.082 Uiso 1 1 calc R . .
C11 C 0.2594(3) 0.5341(3) 1.16829(14) 0.0630(9) Uani 1 1 d . . .
H11A H 0.3151 0.5912 1.1765 0.094 Uiso 1 1 calc R . .
H11B H 0.1956 0.5746 1.1541 0.094 Uiso 1 1 calc R . .
H11C H 0.2778 0.4783 1.1425 0.094 Uiso 1 1 calc R . .
C12 C 0.1139(2) 0.0745(2) 1.14308(10) 0.0357(6) Uani 1 1 d . . .
H12 H 0.1762 0.0839 1.1254 0.043 Uiso 1 1 calc R . .
C13 C 0.0255(3) 0.0352(3) 1.10174(14) 0.0585(9) Uani 1 1 d . . .
H13A H 0.0426 -0.0404 1.0875 0.088 Uiso 1 1 calc R . .
H13B H 0.0149 0.0933 1.0737 0.088 Uiso 1 1 calc R . .
H13C H -0.0378 0.0276 1.1175 0.088 Uiso 1 1 calc R . .
C14 C 0.1389(3) -0.0191(3) 1.18450(15) 0.0657(10) Uani 1 1 d . . .
H14A H 0.1511 -0.0937 1.1679 0.098 Uiso 1 1 calc R . .
H14B H 0.0809 -0.0275 1.2041 0.098 Uiso 1 1 calc R . .
H14C H 0.2009 0.0035 1.2082 0.098 Uiso 1 1 calc R . .
C15 C 0.52841(16) 0.1812(2) 1.13551(8) 0.0241(4) Uani 1 1 d . . .
C16 C 0.55073(17) 0.0727(2) 1.11472(9) 0.0279(5) Uani 1 1 d . . .
C17 C 0.64201(19) 0.0621(2) 1.09381(10) 0.0355(5) Uani 1 1 d . . .
H17 H 0.6585 -0.0106 1.0794 0.043 Uiso 1 1 calc R . .
C18 C 0.7091(2) 0.1550(3) 1.09360(11) 0.0404(6) Uani 1 1 d . . .
H18 H 0.7715 0.1455 1.0795 0.049 Uiso 1 1 calc R . .
C19 C 0.6859(2) 0.2610(3) 1.11372(11) 0.0405(6) Uani 1 1 d . . .
H19 H 0.7323 0.3247 1.1132 0.049 Uiso 1 1 calc R . .
C20 C 0.59475(19) 0.2766(2) 1.13505(10) 0.0325(5) Uani 1 1 d . . .
C21 C 0.5727(2) 0.3933(2) 1.15898(14) 0.0476(7) Uani 1 1 d . . .
H21 H 0.5018 0.3897 1.1687 0.057 Uiso 1 1 calc R . .
C22 C 0.5755(3) 0.4948(3) 1.12030(18) 0.0755(12) Uani 1 1 d . . .
H22A H 0.5608 0.5684 1.1371 0.113 Uiso 1 1 calc R . .
H22B H 0.5234 0.4816 1.0897 0.113 Uiso 1 1 calc R . .
H22C H 0.6439 0.4989 1.1095 0.113 Uiso 1 1 calc R . .
C23 C 0.6481(3) 0.4150(3) 1.20824(15) 0.0688(10) Uani 1 1 d . . .
H23A H 0.6328 0.4904 1.2232 0.103 Uiso 1 1 calc R . .
H23B H 0.7186 0.4158 1.1999 0.103 Uiso 1 1 calc R . .
H23C H 0.6415 0.3526 1.2334 0.103 Uiso 1 1 calc R . .
C24 C 0.4800(2) -0.0320(2) 1.11662(11) 0.0385(6) Uani 1 1 d . . .
H24 H 0.4080 -0.0019 1.1154 0.046 Uiso 1 1 calc R . .
C25 C 0.5085(3) -0.0978(3) 1.16806(16) 0.0699(11) Uani 1 1 d . . .
H25A H 0.4625 -0.1651 1.1689 0.105 Uiso 1 1 calc R . .
H25B H 0.5013 -0.0454 1.1971 0.105 Uiso 1 1 calc R . .
H25C H 0.5800 -0.1251 1.1710 0.105 Uiso 1 1 calc R . .
C26 C 0.4808(3) -0.1149(3) 1.07097(16) 0.0646(10) Uani 1 1 d . . .
H26A H 0.4340 -0.1803 1.0742 0.097 Uiso 1 1 calc R . .
H26B H 0.5509 -0.1447 1.0709 0.097 Uiso 1 1 calc R . .
H26C H 0.4582 -0.0730 1.0384 0.097 Uiso 1 1 calc R . .
C27 C 0.1424(2) 0.3378(3) 1.04482(11) 0.0354(6) Uani 1 1 d . A .
H27A H 0.095(3) 0.302(3) 1.0646(14) 0.057(10) Uiso 1 1 d . . .
H27B H 0.104(2) 0.339(3) 1.0100(12) 0.040(8) Uiso 1 1 d . . .
H27C H 0.146(3) 0.418(3) 1.0573(14) 0.062(10) Uiso 1 1 d . . .
C28 C 0.2415(3) 0.0843(3) 1.02131(12) 0.0446(7) Uani 1 1 d . . .
H28A H 0.224(3) 0.027(3) 1.0476(15) 0.067 Uiso 1 1 d . . .
H28B H 0.186(3) 0.089(3) 0.9968(16) 0.067 Uiso 1 1 d . . .
H28C H 0.294(3) 0.057(3) 1.0054(15) 0.067 Uiso 1 1 d . . .
C29 C 0.3826(2) 0.3202(3) 1.01441(11) 0.0354(6) Uani 1 1 d . A .
H29A H 0.370(2) 0.313(3) 0.9762(13) 0.047(8) Uiso 1 1 d . . .
H29B H 0.448(3) 0.279(3) 1.0246(13) 0.050(9) Uiso 1 1 d . . .
H29C H 0.400(2) 0.402(3) 1.0222(12) 0.048(9) Uiso 1 1 d . . .
C30 C 0.2940(2) 0.6412(3) 1.02512(12) 0.0462(7) Uani 1 1 d . . .
H30A H 0.3516 0.6734 1.0088 0.055 Uiso 1 1 calc R . .
H30B H 0.3231 0.5915 1.0549 0.055 Uiso 1 1 calc R . .
C31 C 0.2309(3) 0.7385(3) 1.04316(15) 0.0560(8) Uani 1 1 d . . .
H31A H 0.2456 0.7474 1.0814 0.067 Uiso 1 1 calc R . .
H31B H 0.2457 0.8134 1.0267 0.067 Uiso 1 1 calc R . .
C32 C 0.1222(3) 0.7025(3) 1.02666(15) 0.0608(9) Uani 1 1 d . . .
H32A H 0.0771 0.7715 1.0188 0.073 Uiso 1 1 calc R . .
H32B H 0.0963 0.6556 1.0541 0.073 Uiso 1 1 calc R . .
C33 C 0.1260(2) 0.6303(2) 0.97860(12) 0.0405(6) Uani 1 1 d . . .
H33A H 0.0696 0.5719 0.9740 0.049 Uiso 1 1 calc R . .
H33B H 0.1200 0.6805 0.9473 0.049 Uiso 1 1 calc R . .
C34 C 0.2248(10) 0.2640(9) 0.8864(4) 0.0601(4) Uani 0.410(11) 1 d P A 1
H34A H 0.2884 0.2945 0.8750 0.072 Uiso 0.410(11) 1 calc PR A 1
H34B H 0.2433 0.1963 0.9097 0.072 Uiso 0.410(11) 1 calc PR A 1
C34A C 0.1672(8) 0.2339(5) 0.9011(2) 0.065(3) Uani 0.590(11) 1 d P A 2
H34C H 0.1076 0.1973 0.9142 0.078 Uiso 0.590(11) 1 calc PR A 2
H34D H 0.2309 0.1924 0.9163 0.078 Uiso 0.590(11) 1 calc PR A 2
C35 C 0.1540(3) 0.2303(3) 0.84353(13) 0.0601(4) Uani 1 1 d . . .
H35A H 0.0997 0.1789 0.8538 0.072 Uiso 0.34(4) 1 calc PR A 1
H35B H 0.1884 0.1904 0.8169 0.072 Uiso 0.34(4) 1 calc PR A 1
H35C H 0.1402 0.1514 0.8285 0.072 Uiso 0.66(4) 1 calc PR A 2
H35D H 0.2094 0.2703 0.8282 0.072 Uiso 0.66(4) 1 calc PR A 2
C36 C 0.1130(6) 0.3429(5) 0.82542(18) 0.079(2) Uani 0.756(10) 1 d P A 1
H36A H 0.0432 0.3342 0.8054 0.095 Uiso 0.756(10) 1 calc PR A 1
H36B H 0.1583 0.3806 0.8030 0.095 Uiso 0.756(10) 1 calc PR A 1
C36A C 0.0535(15) 0.3076(14) 0.8449(7) 0.0601(4) Uani 0.244(10) 1 d P A 2
H36C H 0.0190 0.3285 0.8097 0.072 Uiso 0.244(10) 1 calc PR A 2
H36D H 0.0036 0.2697 0.8648 0.072 Uiso 0.244(10) 1 calc PR A 2
C37 C 0.1091(3) 0.4157(3) 0.87473(12) 0.0601(4) Uani 1 1 d . . .
H37A H 0.1341 0.4961 0.8702 0.072 Uiso 0.81(5) 1 calc PR A 1
H37B H 0.0378 0.4197 0.8830 0.072 Uiso 0.81(5) 1 calc PR A 1
H37C H 0.1489 0.4616 0.8522 0.072 Uiso 0.19(5) 1 calc PR A 2
H37D H 0.0595 0.4675 0.8890 0.072 Uiso 0.19(5) 1 calc PR A 2
B1 B 0.33360(19) 0.2272(2) 1.13468(10) 0.0234(5) Uani 1 1 d . . .
Ga1 Ga 0.276596(19) 0.24143(2) 1.054998(9) 0.02576(8) Uani 1 1 d . A .
N1 N 0.27948(14) 0.23659(17) 1.17958(7) 0.0244(4) Uani 1 1 d . . .
N2 N 0.43624(14) 0.19497(17) 1.15882(7) 0.0238(4) Uani 1 1 d . . .
Li1 Li 0.2338(3) 0.4071(4) 0.98337(17) 0.0355(9) Uani 1 1 d . . .
O1 O 0.22545(13) 0.57361(16) 0.98770(7) 0.0359(4) Uani 1 1 d . A .
O2 O 0.1740(2) 0.3573(2) 0.91436(8) 0.0601(4) Uani 1 1 d . A .


_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
C1 C2 1.341(3) . ?
C1 N1 1.398(3) . ?
C2 N2 1.399(3) . ?
C3 C4 1.402(3) . ?
C3 C8 1.405(3) . ?
C3 N1 1.437(3) . ?
C4 C5 1.399(3) . ?
C4 C9 1.525(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.374(4) . ?
C7 C8 1.401(3) . ?
C8 C12 1.517(4) . ?
C9 C11 1.523(4) . ?
C9 C10 1.524(4) . ?
C12 C14 1.520(4) . ?
C12 C13 1.528(4) . ?
C15 C20 1.396(3) . ?
C15 C16 1.401(3) . ?
C15 N2 1.437(3) . ?
C16 C17 1.390(3) . ?
C16 C24 1.521(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.373(4) . ?
C19 C20 1.400(3) . ?
C20 C21 1.518(4) . ?
C21 C23 1.518(5) . ?
C21 C22 1.540(5) . ?
C24 C26 1.520(4) . ?
C24 C25 1.532(5) . ?
C27 Ga1 2.060(3) . ?
C27 Li1 2.274(5) . ?
C28 Ga1 2.023(3) . ?
C29 Ga1 2.070(3) . ?
C29 Li1 2.232(5) . ?
C30 O1 1.448(3) . ?
C30 C31 1.502(4) . ?
C31 C32 1.486(5) . ?
C32 C33 1.504(4) . ?
C33 O1 1.444(3) . ?
C34 C35 1.396(10) . ?
C34 O2 1.501(10) . ?
C34A O2 1.452(6) . ?
C34A C35 1.482(7) . ?
C35 C36 1.448(6) . ?
C35 C36A 1.592(17) . ?
C36 C37 1.535(6) . ?
C36A C37 1.579(16) . ?
C37 O2 1.405(4) . ?
B1 N2 1.446(3) . ?
B1 N1 1.455(3) . ?
B1 Ga1 2.102(2) . ?
Ga1 Li1 2.658(4) . ?
Li1 O1 1.912(5) . ?
Li1 O2 1.935(5) . ?

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
C2 C1 N1 109.3(2) . . ?
C1 C2 N2 108.6(2) . . ?
C4 C3 C8 121.8(2) . . ?
C4 C3 N1 118.9(2) . . ?
C8 C3 N1 119.2(2) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C9 120.6(2) . . ?
C3 C4 C9 121.4(2) . . ?
C6 C5 C4 120.9(3) . . ?
C7 C6 C5 120.4(2) . . ?
C6 C7 C8 121.2(3) . . ?
C7 C8 C3 117.6(2) . . ?
C7 C8 C12 120.7(2) . . ?
C3 C8 C12 121.7(2) . . ?
C11 C9 C10 110.6(3) . . ?
C11 C9 C4 110.0(2) . . ?
C10 C9 C4 114.6(2) . . ?
C8 C12 C14 110.9(2) . . ?
C8 C12 C13 113.4(2) . . ?
C14 C12 C13 110.7(3) . . ?
C20 C15 C16 121.6(2) . . ?
C20 C15 N2 118.7(2) . . ?
C16 C15 N2 119.7(2) . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C24 120.5(2) . . ?
C15 C16 C24 121.5(2) . . ?
C18 C17 C16 121.3(2) . . ?
C19 C18 C17 120.2(2) . . ?
C18 C19 C20 120.8(2) . . ?
C15 C20 C19 118.2(2) . . ?
C15 C20 C21 121.9(2) . . ?
C19 C20 C21 119.9(2) . . ?
C23 C21 C20 110.5(3) . . ?
C23 C21 C22 110.7(3) . . ?
C20 C21 C22 111.8(3) . . ?
C26 C24 C16 113.1(2) . . ?
C26 C24 C25 110.2(3) . . ?
C16 C24 C25 110.1(2) . . ?
Ga1 C27 Li1 75.49(14) . . ?
Ga1 C29 Li1 76.22(14) . . ?
O1 C30 C31 106.8(2) . . ?
C32 C31 C30 104.7(3) . . ?
C31 C32 C33 104.2(3) . . ?
O1 C33 C32 104.4(2) . . ?
C35 C34 O2 107.0(7) . . ?
O2 C34A C35 105.0(4) . . ?
C34 C35 C36 100.7(5) . . ?
C36 C35 C34A 106.6(4) . . ?
C34 C35 C36A 106.5(7) . . ?
C34A C35 C36A 86.3(7) . . ?
C35 C36 C37 105.5(3) . . ?
C37 C36A C35 97.0(10) . . ?
O2 C37 C36 105.3(3) . . ?
O2 C37 C36A 100.0(6) . . ?
N2 B1 N1 101.69(18) . . ?
N2 B1 Ga1 128.39(16) . . ?
N1 B1 Ga1 129.73(16) . . ?
C28 Ga1 C27 106.54(14) . . ?
C28 Ga1 C29 107.08(13) . . ?
C27 Ga1 C29 108.99(11) . . ?
C28 Ga1 B1 112.50(12) . . ?
C27 Ga1 B1 109.98(10) . . ?
C29 Ga1 B1 111.55(10) . . ?
C28 Ga1 Li1 108.64(13) . . ?
C27 Ga1 Li1 55.91(13) . . ?
C29 Ga1 Li1 54.64(12) . . ?
B1 Ga1 Li1 138.86(12) . . ?
C1 N1 C3 119.02(18) . . ?
C1 N1 B1 109.89(18) . . ?
C3 N1 B1 131.03(19) . . ?
C2 N2 C15 120.14(18) . . ?
C2 N2 B1 110.49(18) . . ?
C15 N2 B1 129.11(18) . . ?
O1 Li1 O2 109.2(2) . . ?
O1 Li1 C29 118.5(2) . . ?
O2 Li1 C29 114.7(2) . . ?
O1 Li1 C27 105.4(2) . . ?
O2 Li1 C27 111.4(2) . . ?
C29 Li1 C27 96.50(19) . . ?
O1 Li1 Ga1 132.6(2) . . ?
O2 Li1 Ga1 117.0(2) . . ?
C29 Li1 Ga1 49.14(11) . . ?
C27 Li1 Ga1 48.60(11) . . ?
C33 O1 C30 109.1(2) . . ?
C33 O1 Li1 119.7(2) . . ?
C30 O1 Li1 122.4(2) . . ?
C37 O2 C34A 106.2(3) . . ?
C37 O2 C34 104.3(4) . . ?
C37 O2 Li1 131.2(2) . . ?
C34A O2 Li1 120.5(3) . . ?
C34 O2 Li1 120.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 988452'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_decmulnd125

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H53 B Ga Li N2 O'
_chemical_formula_weight         581.24

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.7610(6)
_cell_length_b                   10.2182(3)
_cell_length_c                   23.4025(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.423(3)
_cell_angle_gamma                90.00
_cell_volume                     3385.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.62093
_exptl_absorpt_correction_T_max  0.87791
_exptl_absorpt_process_details   mulabs

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37326
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         24.71
_reflns_number_total             5758
_reflns_number_gt                4829
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-AREA
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F² are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.

  The crystal scattered only in a small angle off Theta (25 degree).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0179P)²+5.8800P] where P=(Fo²+2Fc²)/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_number_reflns         5758
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_restrained_S_all      1.286
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

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
Ga Ga 0.35216(3) 0.64570(5) 0.01316(2) 0.03780(15) Uani 1 1 d . . .
N1 N 0.1735(2) 0.8127(3) -0.06362(15) 0.0353(8) Uani 1 1 d . . .
N2 N 0.1727(2) 0.7952(3) 0.03189(14) 0.0341(8) Uani 1 1 d . . .
O1 O 0.4756(3) 0.4386(4) 0.17237(15) 0.0596(10) Uani 1 1 d . . .
C1 C 0.0921(3) 0.8731(4) -0.05689(19) 0.0405(11) Uani 1 1 d . . .
H1 H 0.0450 0.9150 -0.0877 0.049 Uiso 1 1 calc R . .
B1 B 0.2292(3) 0.7601(5) -0.0075(2) 0.0332(11) Uani 1 1 d . . .
C2 C 0.0914(3) 0.8623(5) -0.00022(19) 0.0415(10) Uani 1 1 d . . .
H2 H 0.0435 0.8949 0.0158 0.050 Uiso 1 1 calc R . .
C3 C 0.2020(3) 0.8326(4) -0.11664(18) 0.0385(11) Uani 1 1 d . . .
C4 C 0.1769(4) 0.7445(5) -0.1636(2) 0.0468(12) Uani 1 1 d . . .
C5 C 0.2107(5) 0.7659(6) -0.2125(2) 0.0696(17) Uani 1 1 d . . .
H5 H 0.1949 0.7066 -0.2450 0.084 Uiso 1 1 calc R . .
C6 C 0.2671(5) 0.8724(7) -0.2142(3) 0.085(2) Uani 1 1 d . . .
H6 H 0.2906 0.8849 -0.2476 0.102 Uiso 1 1 calc R . .
C7 C 0.2895(5) 0.9606(6) -0.1681(3) 0.0711(17) Uani 1 1 d . . .
H7 H 0.3281 1.0339 -0.1701 0.085 Uiso 1 1 calc R . .
C8 C 0.2568(4) 0.9440(5) -0.1191(2) 0.0513(13) Uani 1 1 d . . .
C9 C 0.1193(4) 0.6237(5) -0.1603(2) 0.0490(12) Uani 1 1 d . . .
H9 H 0.0866 0.6386 -0.1288 0.059 Uiso 1 1 calc R . .
C10 C 0.0447(4) 0.5946(6) -0.2182(2) 0.0746(18) Uani 1 1 d . . .
H10A H 0.0014 0.6691 -0.2289 0.112 Uiso 1 1 calc R . .
H10B H 0.0093 0.5163 -0.2133 0.112 Uiso 1 1 calc R . .
H10C H 0.0751 0.5796 -0.2498 0.112 Uiso 1 1 calc R . .
C11 C 0.1859(4) 0.5062(5) -0.1413(2) 0.0625(15) Uani 1 1 d . . .
H11A H 0.2251 0.4972 -0.1686 0.094 Uiso 1 1 calc R . .
H11B H 0.1485 0.4264 -0.1425 0.094 Uiso 1 1 calc R . .
H11C H 0.2265 0.5201 -0.1007 0.094 Uiso 1 1 calc R . .
C12 C 0.2820(5) 1.0437(5) -0.0691(3) 0.0775(13) Uani 1 1 d . . .
H12 H 0.2426 1.0250 -0.0415 0.093 Uiso 1 1 calc R . .
C13 C 0.2608(4) 1.1831(5) -0.0922(3) 0.0775(13) Uani 1 1 d . . .
H13A H 0.2979 1.2032 -0.1198 0.116 Uiso 1 1 calc R . .
H13B H 0.2775 1.2445 -0.0586 0.116 Uiso 1 1 calc R . .
H13C H 0.1933 1.1913 -0.1130 0.116 Uiso 1 1 calc R . .
C14 C 0.3852(4) 1.0317(6) -0.0337(3) 0.081(2) Uani 1 1 d . . .
H14A H 0.3963 0.9454 -0.0147 0.121 Uiso 1 1 calc R . .
H14B H 0.4008 1.0999 -0.0030 0.121 Uiso 1 1 calc R . .
H14C H 0.4250 1.0420 -0.0606 0.121 Uiso 1 1 calc R . .
C15 C 0.1959(3) 0.7819(4) 0.09533(18) 0.0372(10) Uani 1 1 d . . .
C16 C 0.2539(3) 0.8767(5) 0.13150(19) 0.0434(11) Uani 1 1 d . . .
C17 C 0.2763(4) 0.8593(6) 0.1929(2) 0.0577(14) Uani 1 1 d . . .
H17 H 0.3154 0.9218 0.2184 0.069 Uiso 1 1 calc R . .
C18 C 0.2433(4) 0.7545(6) 0.2174(2) 0.0626(16) Uani 1 1 d . . .
H18 H 0.2603 0.7445 0.2595 0.075 Uiso 1 1 calc R . .
C19 C 0.1862(4) 0.6640(6) 0.1817(2) 0.0593(14) Uani 1 1 d . . .
H19 H 0.1628 0.5925 0.1993 0.071 Uiso 1 1 calc R . .
C20 C 0.1614(3) 0.6747(5) 0.1197(2) 0.0462(12) Uani 1 1 d . . .
C21 C 0.2878(4) 0.9958(5) 0.1049(2) 0.0555(14) Uani 1 1 d . . .
H21 H 0.2932 0.9701 0.0648 0.067 Uiso 1 1 calc R . .
C22 C 0.2149(5) 1.1058(5) 0.0956(3) 0.0800(19) Uani 1 1 d . . .
H22A H 0.1536 1.0737 0.0712 0.120 Uiso 1 1 calc R . .
H22B H 0.2353 1.1794 0.0754 0.120 Uiso 1 1 calc R . .
H22C H 0.2092 1.1349 0.1344 0.120 Uiso 1 1 calc R . .
C23 C 0.3844(4) 1.0457(6) 0.1411(3) 0.0785(19) Uani 1 1 d . . .
H23A H 0.3801 1.0795 0.1794 0.118 Uiso 1 1 calc R . .
H23B H 0.4050 1.1159 0.1191 0.118 Uiso 1 1 calc R . .
H23C H 0.4302 0.9739 0.1480 0.118 Uiso 1 1 calc R . .
C24 C 0.0947(4) 0.5763(6) 0.0810(2) 0.0605(15) Uani 1 1 d . . .
H24 H 0.1059 0.5780 0.0408 0.073 Uiso 1 1 calc R . .
C25 C -0.0079(4) 0.6179(6) 0.0728(3) 0.0783(19) Uani 1 1 d . . .
H25A H -0.0199 0.6241 0.1118 0.117 Uiso 1 1 calc R . .
H25B H -0.0505 0.5530 0.0483 0.117 Uiso 1 1 calc R . .
H25C H -0.0190 0.7034 0.0530 0.117 Uiso 1 1 calc R . .
C26 C 0.1097(5) 0.4354(6) 0.1039(3) 0.0755(18) Uani 1 1 d . . .
H26A H 0.1758 0.4104 0.1096 0.113 Uiso 1 1 calc R . .
H26B H 0.0685 0.3766 0.0748 0.113 Uiso 1 1 calc R . .
H26C H 0.0946 0.4290 0.1419 0.113 Uiso 1 1 calc R . .
C27 C 0.4263(12) 0.4882(18) 0.2137(7) 0.079(3) Uani 0.54(2) 1 d P A 1
H27A H 0.3616 0.4515 0.2040 0.095 Uiso 0.54(2) 1 calc PR A 1
H27B H 0.4215 0.5848 0.2111 0.095 Uiso 0.54(2) 1 calc PR A 1
C28 C 0.4816(14) 0.4478(16) 0.2753(7) 0.079(3) Uani 0.54(2) 1 d P A 1
H28A H 0.4397 0.4280 0.3006 0.095 Uiso 0.54(2) 1 calc PR A 1
H28B H 0.5279 0.5156 0.2949 0.095 Uiso 0.54(2) 1 calc PR A 1
C29 C 0.5294(11) 0.3267(19) 0.2617(6) 0.079(3) Uani 0.54(2) 1 d P A 1
H29A H 0.5886 0.3104 0.2935 0.095 Uiso 0.54(2) 1 calc PR A 1
H29B H 0.4876 0.2498 0.2588 0.095 Uiso 0.54(2) 1 calc PR A 1
C30 C 0.5502(13) 0.3498(17) 0.2036(7) 0.079(3) Uani 0.54(2) 1 d P A 1
H30A H 0.6132 0.3902 0.2098 0.095 Uiso 0.54(2) 1 calc PR A 1
H30B H 0.5478 0.2669 0.1813 0.095 Uiso 0.54(2) 1 calc PR A 1
C27A C 0.3973(14) 0.457(3) 0.1978(7) 0.089(4) Uani 0.46(2) 1 d P A 2
H27C H 0.3580 0.3776 0.1939 0.107 Uiso 0.46(2) 1 calc PR A 2
H27D H 0.3571 0.5321 0.1790 0.107 Uiso 0.46(2) 1 calc PR A 2
C28A C 0.4506(13) 0.486(3) 0.2634(8) 0.089(4) Uani 0.46(2) 1 d P A 2
H28C H 0.4699 0.5790 0.2691 0.107 Uiso 0.46(2) 1 calc PR A 2
H28D H 0.4112 0.4645 0.2901 0.107 Uiso 0.46(2) 1 calc PR A 2
C29A C 0.5300(13) 0.403(3) 0.2741(7) 0.089(4) Uani 0.46(2) 1 d P A 2
H29C H 0.5143 0.3136 0.2848 0.107 Uiso 0.46(2) 1 calc PR A 2
H29D H 0.5831 0.4375 0.3065 0.107 Uiso 0.46(2) 1 calc PR A 2
C30A C 0.5540(14) 0.402(3) 0.2161(7) 0.089(4) Uani 0.46(2) 1 d P A 2
H30C H 0.6063 0.4642 0.2178 0.107 Uiso 0.46(2) 1 calc PR A 2
H30D H 0.5744 0.3137 0.2079 0.107 Uiso 0.46(2) 1 calc PR A 2
C31 C 0.4540(4) 0.7113(6) 0.0867(3) 0.0513(13) Uani 1 1 d . . .
H31A H 0.439(4) 0.711(5) 0.123(2) 0.066(17) Uiso 1 1 d . . .
H31B H 0.516(4) 0.675(6) 0.094(2) 0.074(18) Uiso 1 1 d . . .
H31C H 0.468(4) 0.799(6) 0.078(3) 0.09(2) Uiso 1 1 d . . .
C32 C 0.3152(4) 0.4602(5) 0.0332(3) 0.0461(12) Uani 1 1 d . . .
H32A H 0.253(4) 0.442(5) 0.005(2) 0.070(17) Uiso 1 1 d . . .
H32B H 0.307(3) 0.451(5) 0.071(2) 0.056(15) Uiso 1 1 d . . .
H32C H 0.351(4) 0.389(5) 0.032(2) 0.064(17) Uiso 1 1 d . . .
C33 C 0.4198(3) 0.6237(6) -0.0512(2) 0.0567(14) Uani 1 1 d . . .
H33A H 0.3942 0.6865 -0.0834 0.085 Uiso 1 1 calc R . .
H33B H 0.4101 0.5345 -0.0671 0.085 Uiso 1 1 calc R . .
H33C H 0.4875 0.6397 -0.0340 0.085 Uiso 1 1 calc R . .
Li Li 0.4616(6) 0.4876(9) 0.0931(4) 0.050(2) Uani 1 1 d . . .


_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
Ga C33 2.040(4) . ?
Ga C31 2.051(5) . ?
Ga C32 2.062(5) . ?
Ga B1 2.097(5) . ?
Ga Li 2.648(8) . ?
N1 C1 1.398(5) . ?
N1 C3 1.433(5) . ?
N1 B1 1.443(6) . ?
N2 C2 1.403(5) . ?
N2 C15 1.433(5) . ?
N2 B1 1.451(6) . ?
O1 C30A 1.363(18) . ?
O1 C27A 1.454(19) . ?
O1 C30 1.455(16) . ?
O1 C27 1.457(15) . ?
O1 Li 1.875(9) . ?
C1 C2 1.334(6) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.387(6) . ?
C3 C8 1.407(7) . ?
C4 C5 1.390(7) . ?
C4 C9 1.513(7) . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(7) . ?
C7 H7 0.9500 . ?
C8 C12 1.517(8) . ?
C9 C10 1.514(7) . ?
C9 C11 1.535(7) . ?
C9 H9 1.0000 . ?
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 C14 1.520(8) . ?
C12 C13 1.525(7) . ?
C12 H12 1.0000 . ?
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 C20 1.396(6) . ?
C15 C16 1.407(6) . ?
C16 C17 1.392(6) . ?
C16 C21 1.514(7) . ?
C17 C18 1.368(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9500 . ?
C20 C24 1.515(7) . ?
C21 C23 1.526(7) . ?
C21 C22 1.529(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.531(8) . ?
C24 C25 1.532(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.499(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.50(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.494(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C27A C28A 1.54(2) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.41(2) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A C30A 1.50(2) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31 H31A 0.94(5) . ?
C31 H31B 0.95(6) . ?
C31 H31C 0.95(6) . ?
C32 H32A 0.99(6) . ?
C32 H32B 0.93(5) . ?
C32 H32C 0.91(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Li C33 2.510(9) 3_665 ?
Li H31B 2.08(6) . ?
Li H32B 2.22(5) . ?
Li H32C 2.10(5) . ?

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
C33 Ga C31 105.1(2) . . ?
C33 Ga C32 106.4(2) . . ?
C31 Ga C32 106.7(2) . . ?
C33 Ga B1 117.62(19) . . ?
C31 Ga B1 113.1(2) . . ?
C32 Ga B1 107.3(2) . . ?
C33 Ga Li 97.3(2) . . ?
C31 Ga Li 56.7(3) . . ?
C32 Ga Li 55.0(3) . . ?
B1 Ga Li 144.9(2) . . ?
C1 N1 C3 120.5(3) . . ?
C1 N1 B1 110.4(3) . . ?
C3 N1 B1 127.6(4) . . ?
C2 N2 C15 121.2(3) . . ?
C2 N2 B1 109.8(3) . . ?
C15 N2 B1 128.5(4) . . ?
C30A O1 C27A 109.5(10) . . ?
C30A O1 C30 24.6(10) . . ?
C27A O1 C30 117.0(11) . . ?
C30A O1 C27 94.2(9) . . ?
C27A O1 C27 22.8(9) . . ?
C30 O1 C27 109.5(8) . . ?
C30A O1 Li 130.5(9) . . ?
C27A O1 Li 119.4(8) . . ?
C30 O1 Li 121.3(7) . . ?
C27 O1 Li 128.9(7) . . ?
C2 C1 N1 108.9(4) . . ?
C2 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
N1 B1 N2 101.8(3) . . ?
N1 B1 Ga 130.6(3) . . ?
N2 B1 Ga 127.3(3) . . ?
C1 C2 N2 109.1(4) . . ?
C1 C2 H2 125.5 . . ?
N2 C2 H2 125.5 . . ?
C4 C3 C8 121.4(4) . . ?
C4 C3 N1 121.0(4) . . ?
C8 C3 N1 117.6(4) . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 C9 121.2(4) . . ?
C5 C4 C9 120.6(5) . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.7(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 118.4(5) . . ?
C7 C8 C12 119.6(5) . . ?
C3 C8 C12 122.0(5) . . ?
C4 C9 C10 113.1(4) . . ?
C4 C9 C11 109.2(4) . . ?
C10 C9 C11 110.4(4) . . ?
C4 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
C11 C9 H9 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 110.8(5) . . ?
C8 C12 C13 111.8(5) . . ?
C14 C12 C13 110.0(5) . . ?
C8 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 121.7(4) . . ?
C20 C15 N2 119.3(4) . . ?
C16 C15 N2 119.0(4) . . ?
C17 C16 C15 117.3(5) . . ?
C17 C16 C21 121.2(5) . . ?
C15 C16 C21 121.5(4) . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 117.8(5) . . ?
C15 C20 C24 121.8(4) . . ?
C19 C20 C24 120.3(5) . . ?
C16 C21 C23 114.0(4) . . ?
C16 C21 C22 110.4(5) . . ?
C23 C21 C22 110.0(5) . . ?
C16 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 114.2(5) . . ?
C20 C24 C25 110.1(5) . . ?
C26 C24 C25 110.2(5) . . ?
C20 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 C28 107.7(12) . . ?
O1 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O1 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 C29 100.6(13) . . ?
C27 C28 H28A 111.7 . . ?
C29 C28 H28A 111.7 . . ?
C27 C28 H28B 111.7 . . ?
C29 C28 H28B 111.7 . . ?
H28A C28 H28B 109.4 . . ?
C30 C29 C28 107.1(11) . . ?
C30 C29 H29A 110.3 . . ?
C28 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
O1 C30 C29 103.5(10) . . ?
O1 C30 H30A 111.1 . . ?
C29 C30 H30A 111.1 . . ?
O1 C30 H30B 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.0 . . ?
O1 C27A C28A 101.1(12) . . ?
O1 C27A H27C 111.6 . . ?
C28A C27A H27C 111.6 . . ?
O1 C27A H27D 111.6 . . ?
C28A C27A H27D 111.6 . . ?
H27C C27A H27D 109.4 . . ?
C29A C28A C27A 103.0(17) . . ?
C29A C28A H28C 111.2 . . ?
C27A C28A H28C 111.2 . . ?
C29A C28A H28D 111.2 . . ?
C27A C28A H28D 111.2 . . ?
H28C C28A H28D 109.1 . . ?
C28A C29A C30A 103.9(13) . . ?
C28A C29A H29C 111.0 . . ?
C30A C29A H29C 111.0 . . ?
C28A C29A H29D 111.0 . . ?
C30A C29A H29D 111.0 . . ?
H29C C29A H29D 109.0 . . ?
O1 C30A C29A 108.1(14) . . ?
O1 C30A H30C 110.1 . . ?
C29A C30A H30C 110.1 . . ?
O1 C30A H30D 110.1 . . ?
C29A C30A H30D 110.1 . . ?
H30C C30A H30D 108.4 . . ?
Ga C31 H31A 117(3) . . ?
Ga C31 H31B 118(3) . . ?
H31A C31 H31B 107(4) . . ?
Ga C31 H31C 106(4) . . ?
H31A C31 H31C 109(5) . . ?
H31B C31 H31C 99(5) . . ?
Ga C32 H32A 106(3) . . ?
Ga C32 H32B 115(3) . . ?
H32A C32 H32B 106(4) . . ?
Ga C32 H32C 122(3) . . ?
H32A C32 H32C 105(4) . . ?
H32B C32 H32C 101(4) . . ?
Ga C33 H33A 109.5 . . ?
Ga C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Ga C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 Li C33 111.8(4) . 3_665 ?
O1 Li Ga 137.4(4) . . ?
C33 Li Ga 110.7(3) 3_665 . ?
O1 Li H31B 107.3(15) . . ?
C33 Li H31B 96.6(16) 3_665 . ?
Ga Li H31B 66.6(16) . . ?
O1 Li H32B 90.2(14) . . ?
C33 Li H32B 128.2(14) 3_665 . ?
Ga Li H32B 63.7(13) . . ?
H31B Li H32B 122(2) . . ?
O1 Li H32C 113.4(14) . . ?
C33 Li H32C 90.3(15) 3_665 . ?
Ga Li H32C 67.0(15) . . ?
H31B Li H32C 132(2) . . ?
H32B Li H32C 38.4(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 990426'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_nd324last_0m_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H59 Al B Li N2 O'
_chemical_formula_weight         580.58

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'
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'
O O 0.0106 0.0060 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.8946(5)
_cell_length_b                   12.7466(4)
_cell_length_c                   19.5790(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0660(10)
_cell_angle_gamma                90.00
_cell_volume                     3660.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    342
_cell_measurement_theta_min      2.318
_cell_measurement_theta_max      27.86

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32125
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7481
_reflns_number_gt                6527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F² are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0198P)²+4.3591P] where P=(Fo²+2Fc²)/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_number_reflns         7481
_refine_ls_number_parameters     438
_refine_ls_number_restraints     437
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
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
Li1 Li 0.4795(3) 0.2597(4) 0.1719(3) 0.0464(12) Uani 1 1 d U . .
B1 B 0.22213(14) 0.03693(18) 0.24785(11) 0.0176(4) Uani 1 1 d U A .
O1 O 0.52507(11) 0.23389(14) 0.09016(9) 0.0396(4) Uani 1 1 d U . .
Al1 Al 0.36723(4) 0.02298(5) 0.28253(3) 0.02041(14) Uani 1 1 d U . .
N3 N 0.17521(10) 0.12664(14) 0.21283(8) 0.0189(4) Uani 1 1 d U . .
N2 N 0.14537(10) -0.02886(13) 0.25865(8) 0.0184(3) Uani 1 1 d U . .
C4 C 0.08045(13) 0.11397(17) 0.20476(11) 0.0235(4) Uani 1 1 d U A .
H4 H 0.0361 0.1627 0.1832 0.028 Uiso 1 1 calc R . .
C3 C 0.06288(13) 0.02172(18) 0.23253(11) 0.0239(4) Uani 1 1 d U A .
H3 H 0.0038 -0.0052 0.2343 0.029 Uiso 1 1 calc R . .
C6 C 0.21482(12) 0.20933(16) 0.17851(10) 0.0192(4) Uani 1 1 d U A .
C7 C 0.21829(13) 0.19816(18) 0.10771(11) 0.0241(4) Uani 1 1 d U . .
C8 C 0.26157(15) 0.2758(2) 0.07563(12) 0.0322(5) Uani 1 1 d U A .
H8 H 0.2652 0.2692 0.0279 0.039 Uiso 1 1 calc R . .
C9 C 0.29946(15) 0.3624(2) 0.11224(13) 0.0342(6) Uani 1 1 d U . .
H9 H 0.3291 0.4146 0.0896 0.041 Uiso 1 1 calc R A .
C10 C 0.29441(14) 0.37355(18) 0.18178(12) 0.0278(5) Uani 1 1 d U A .
H10 H 0.3201 0.4338 0.2063 0.033 Uiso 1 1 calc R . .
C11 C 0.25202(12) 0.29730(16) 0.21648(11) 0.0214(4) Uani 1 1 d U . .
C12 C 0.14666(12) -0.12862(16) 0.29214(10) 0.0204(4) Uani 1 1 d U A .
C13 C 0.16182(13) -0.22023(17) 0.25524(11) 0.0229(4) Uani 1 1 d U . .
C14 C 0.16389(15) -0.31615(18) 0.28953(13) 0.0306(5) Uani 1 1 d U A .
H14 H 0.1748 -0.3786 0.2658 0.037 Uiso 1 1 calc R . .
C15 C 0.15039(15) -0.32198(19) 0.35754(13) 0.0341(6) Uani 1 1 d U . .
H15 H 0.1524 -0.3881 0.3801 0.041 Uiso 1 1 calc R A .
C16 C 0.13405(15) -0.2324(2) 0.39262(12) 0.0314(5) Uani 1 1 d U A .
H16 H 0.1240 -0.2375 0.4391 0.038 Uiso 1 1 calc R . .
C17 C 0.13195(14) -0.13374(18) 0.36089(11) 0.0251(5) Uani 1 1 d U . .
C18 C 0.3991(5) 0.0688(5) 0.3831(4) 0.0279(15) Uani 0.502(6) 1 d PU A 1
H18A H 0.3846 0.1444 0.3857 0.033 Uiso 0.502(6) 1 calc PR A 1
H18B H 0.3594 0.0302 0.4100 0.033 Uiso 0.502(6) 1 calc PR A 1
C19 C 0.4989(3) 0.0521(5) 0.4180(3) 0.0419(15) Uani 0.502(6) 1 d PU A 1
H19A H 0.5171 -0.0202 0.4102 0.063 Uiso 0.502(6) 1 calc PR A 1
H19B H 0.5049 0.0649 0.4679 0.063 Uiso 0.502(6) 1 calc PR A 1
H19C H 0.5382 0.1008 0.3981 0.063 Uiso 0.502(6) 1 calc PR A 1
C18A C 0.4047(5) 0.0241(6) 0.3869(4) 0.0289(15) Uani 0.498(6) 1 d PU A 2
H18C H 0.3733 -0.0343 0.4063 0.035 Uiso 0.498(6) 1 calc PR A 2
H18D H 0.4710 0.0105 0.3984 0.035 Uiso 0.498(6) 1 calc PR A 2
C19A C 0.3840(4) 0.1258(4) 0.4226(2) 0.0396(15) Uani 0.498(6) 1 d PU A 2
H19D H 0.4165 0.1841 0.4052 0.059 Uiso 0.498(6) 1 calc PR A 2
H19E H 0.4041 0.1190 0.4728 0.059 Uiso 0.498(6) 1 calc PR A 2
H19F H 0.3183 0.1394 0.4126 0.059 Uiso 0.498(6) 1 calc PR A 2
C20 C 0.42403(14) -0.11322(18) 0.25988(12) 0.0289(5) Uani 1 1 d U . .
H20A H 0.4888 -0.1133 0.2827 0.035 Uiso 1 1 calc R . .
H20B H 0.3934 -0.1714 0.2802 0.035 Uiso 1 1 calc R . .
C21 C 0.41954(15) -0.13547(19) 0.18244(13) 0.0334(5) Uani 1 1 d U . .
H21A H 0.3556 -0.1397 0.1596 0.050 Uiso 1 1 calc R A .
H21B H 0.4501 -0.2021 0.1767 0.050 Uiso 1 1 calc R . .
H21C H 0.4500 -0.0788 0.1615 0.050 Uiso 1 1 calc R . .
C22 C 0.43640(13) 0.12853(17) 0.23327(12) 0.0271(5) Uani 1 1 d U A .
H22A H 0.4106 0.1288 0.1831 0.033 Uiso 1 1 calc R . .
H22B H 0.4287 0.1997 0.2517 0.033 Uiso 1 1 calc R . .
C23 C 0.53884(15) 0.10151(19) 0.24343(16) 0.0416(7) Uani 1 1 d U . .
H23A H 0.5637 0.0975 0.2931 0.062 Uiso 1 1 calc R A .
H23B H 0.5710 0.1561 0.2220 0.062 Uiso 1 1 calc R . .
H23C H 0.5468 0.0337 0.2216 0.062 Uiso 1 1 calc R . .
C71 C 0.17545(15) 0.1040(2) 0.06649(11) 0.0300(5) Uani 1 1 d U A .
H71 H 0.1517 0.0561 0.0996 0.036 Uiso 1 1 calc R . .
C72 C 0.24481(18) 0.0426(2) 0.03375(14) 0.0443(7) Uani 1 1 d U . .
H72A H 0.2689 0.0874 0.0005 0.066 Uiso 1 1 calc R A .
H72B H 0.2152 -0.0190 0.0097 0.066 Uiso 1 1 calc R . .
H72C H 0.2949 0.0199 0.0700 0.066 Uiso 1 1 calc R . .
C73 C 0.09435(19) 0.1378(3) 0.01173(15) 0.0515(8) Uani 1 1 d U . .
H73A H 0.0492 0.1735 0.0344 0.077 Uiso 1 1 calc R A .
H73B H 0.0665 0.0758 -0.0129 0.077 Uiso 1 1 calc R . .
H73C H 0.1154 0.1856 -0.0213 0.077 Uiso 1 1 calc R . .
C111 C 0.24369(14) 0.30929(18) 0.29207(11) 0.0250(5) Uani 1 1 d U A .
H111 H 0.2479 0.2378 0.3134 0.030 Uiso 1 1 calc R . .
C112 C 0.31847(15) 0.3775(2) 0.33390(13) 0.0362(6) Uani 1 1 d U . .
H11A H 0.3784 0.3519 0.3272 0.054 Uiso 1 1 calc R A .
H11B H 0.3142 0.3738 0.3832 0.054 Uiso 1 1 calc R . .
H11C H 0.3107 0.4503 0.3181 0.054 Uiso 1 1 calc R . .
C113 C 0.15000(15) 0.3548(2) 0.29772(14) 0.0383(6) Uani 1 1 d U . .
H11D H 0.1434 0.4242 0.2759 0.057 Uiso 1 1 calc R A .
H11E H 0.1446 0.3611 0.3467 0.057 Uiso 1 1 calc R . .
H11F H 0.1021 0.3081 0.2741 0.057 Uiso 1 1 calc R . .
C131 C 0.17114(14) -0.21533(18) 0.17934(11) 0.0267(5) Uani 1 1 d U A .
H131 H 0.2058 -0.1501 0.1725 0.032 Uiso 1 1 calc R . .
C132 C 0.22268(16) -0.3082(2) 0.15514(13) 0.0365(6) Uani 1 1 d U . .
H13A H 0.2800 -0.3187 0.1875 0.055 Uiso 1 1 calc R A .
H13B H 0.2358 -0.2936 0.1087 0.055 Uiso 1 1 calc R . .
H13C H 0.1852 -0.3716 0.1536 0.055 Uiso 1 1 calc R . .
C133 C 0.07669(16) -0.2066(2) 0.13314(13) 0.0424(7) Uani 1 1 d U . .
H13D H 0.0396 -0.2674 0.1411 0.064 Uiso 1 1 calc R A .
H13E H 0.0837 -0.2047 0.0843 0.064 Uiso 1 1 calc R . .
H13F H 0.0466 -0.1422 0.1446 0.064 Uiso 1 1 calc R . .
C171 C 0.11070(16) -0.0362(2) 0.39982(11) 0.0322(5) Uani 1 1 d U A .
H171 H 0.1243 0.0264 0.3726 0.039 Uiso 1 1 calc R . .
C172 C 0.00881(18) -0.0334(3) 0.40459(13) 0.0459(7) Uani 1 1 d U . .
H17A H -0.0276 -0.0341 0.3578 0.069 Uiso 1 1 calc R A .
H17B H -0.0045 0.0306 0.4287 0.069 Uiso 1 1 calc R . .
H17C H -0.0065 -0.0949 0.4303 0.069 Uiso 1 1 calc R . .
C173 C 0.16883(18) -0.0285(2) 0.47206(12) 0.0433(6) Uani 1 1 d U . .
H17D H 0.1541 -0.0870 0.5007 0.065 Uiso 1 1 calc R A .
H17E H 0.1562 0.0380 0.4936 0.065 Uiso 1 1 calc R . .
H17F H 0.2335 -0.0316 0.4683 0.065 Uiso 1 1 calc R . .
C103 C 0.62679(19) 0.2188(3) 0.01111(15) 0.0515(7) Uani 1 1 d U . .
H10A H 0.5902 0.2747 -0.0156 0.062 Uiso 1 1 calc R B 1
H10B H 0.6880 0.2123 -0.0016 0.062 Uiso 1 1 calc R B 1
C101 C 0.4931(4) 0.1476(5) 0.0426(3) 0.0401(14) Uani 0.548(8) 1 d PU C 1
H10C H 0.4445 0.1717 0.0047 0.048 Uiso 0.548(8) 1 calc PR C 1
H10D H 0.4692 0.0891 0.0675 0.048 Uiso 0.548(8) 1 calc PR C 1
C102 C 0.5765(5) 0.1146(4) 0.0148(3) 0.0475(15) Uani 0.548(8) 1 d PU C 1
H10E H 0.5600 0.0821 -0.0316 0.057 Uiso 0.548(8) 1 calc PR C 1
H10F H 0.6137 0.0645 0.0465 0.057 Uiso 0.548(8) 1 calc PR C 1
C104 C 0.6262(4) 0.2205(7) 0.0915(3) 0.0513(18) Uani 0.548(8) 1 d PU C 1
H10G H 0.6493 0.1539 0.1141 0.062 Uiso 0.548(8) 1 calc PR C 1
H10H H 0.6617 0.2800 0.1147 0.062 Uiso 0.548(8) 1 calc PR C 1
C10A C 0.4767(4) 0.2096(9) 0.0305(4) 0.049(2) Uani 0.452(8) 1 d PU C 2
H10I H 0.4436 0.2720 0.0090 0.059 Uiso 0.452(8) 1 calc PR C 2
H10J H 0.4315 0.1547 0.0362 0.059 Uiso 0.452(8) 1 calc PR C 2
C10B C 0.5424(5) 0.1693(9) -0.0147(5) 0.068(3) Uani 0.452(8) 1 d PU C 2
H10K H 0.5484 0.0920 -0.0111 0.081 Uiso 0.452(8) 1 calc PR C 2
H10L H 0.5210 0.1882 -0.0639 0.081 Uiso 0.452(8) 1 calc PR C 2
C10C C 0.6040(4) 0.2829(6) 0.0669(3) 0.0338(16) Uani 0.452(8) 1 d PU C 2
H10M H 0.5886 0.3551 0.0502 0.041 Uiso 0.452(8) 1 calc PR C 2
H10N H 0.6563 0.2864 0.1057 0.041 Uiso 0.452(8) 1 calc PR C 2


_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
Li1 O1 1.874(5) . ?
Li1 C20 2.409(5) 2_655 ?
B1 N3 1.449(3) . ?
B1 N2 1.463(3) . ?
B1 Al1 2.156(2) . ?
O1 C10A 1.299(7) . ?
O1 C101 1.466(5) . ?
O1 C10C 1.472(6) . ?
O1 C104 1.511(5) . ?
Al1 C20 2.014(2) . ?
Al1 C18A 2.021(7) . ?
Al1 C18 2.028(7) . ?
Al1 C22 2.037(2) . ?
N3 C4 1.402(2) . ?
N3 C6 1.431(2) . ?
N2 C3 1.402(2) . ?
N2 C12 1.429(3) . ?
C4 C3 1.340(3) . ?
C6 C7 1.403(3) . ?
C6 C11 1.405(3) . ?
C7 C8 1.389(3) . ?
C7 C71 1.522(3) . ?
C8 C9 1.382(4) . ?
C9 C10 1.384(3) . ?
C10 C11 1.398(3) . ?
C11 C111 1.514(3) . ?
C12 C17 1.403(3) . ?
C12 C13 1.412(3) . ?
C13 C14 1.393(3) . ?
C13 C131 1.518(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.376(4) . ?
C16 C17 1.400(3) . ?
C17 C171 1.520(3) . ?
C18 C19 1.538(9) . ?
C18A C19A 1.529(8) . ?
C20 C21 1.533(3) . ?
C20 Li1 2.409(5) 2_645 ?
C22 C23 1.543(3) . ?
C71 C72 1.524(3) . ?
C71 C73 1.530(3) . ?
C111 C112 1.532(3) . ?
C111 C113 1.533(3) . ?
C131 C132 1.530(3) . ?
C131 C133 1.538(3) . ?
C171 C173 1.527(3) . ?
C171 C172 1.537(3) . ?
C103 C10B 1.418(8) . ?
C103 C10C 1.451(6) . ?
C103 C102 1.533(6) . ?
C103 C104 1.575(6) . ?
C101 C102 1.501(8) . ?
C10A C10B 1.520(9) . ?

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
O1 Li1 C20 108.8(2) . 2_655 ?
N3 B1 N2 101.32(16) . . ?
N3 B1 Al1 126.03(15) . . ?
N2 B1 Al1 132.29(15) . . ?
C10A O1 C10C 99.8(5) . . ?
C101 O1 C10C 108.1(3) . . ?
C10A O1 C104 112.5(4) . . ?
C101 O1 C104 97.9(4) . . ?
C10A O1 Li1 125.7(3) . . ?
C101 O1 Li1 123.3(3) . . ?
C10C O1 Li1 128.2(3) . . ?
C104 O1 Li1 121.0(3) . . ?
C20 Al1 C18A 100.2(2) . . ?
C20 Al1 C18 115.2(2) . . ?
C20 Al1 C22 101.44(9) . . ?
C18A Al1 C22 113.6(2) . . ?
C18 Al1 C22 102.5(2) . . ?
C20 Al1 B1 115.98(9) . . ?
C18A Al1 B1 113.7(2) . . ?
C18 Al1 B1 109.5(2) . . ?
C22 Al1 B1 111.00(9) . . ?
C4 N3 C6 121.42(16) . . ?
C4 N3 B1 110.82(16) . . ?
C6 N3 B1 126.80(16) . . ?
C3 N2 C12 121.12(16) . . ?
C3 N2 B1 109.93(16) . . ?
C12 N2 B1 128.92(16) . . ?
C3 C4 N3 108.62(18) . . ?
C4 C3 N2 109.30(17) . . ?
C7 C6 C11 121.64(19) . . ?
C7 C6 N3 118.58(18) . . ?
C11 C6 N3 119.74(18) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C71 120.4(2) . . ?
C6 C7 C71 121.28(19) . . ?
C9 C8 C7 121.0(2) . . ?
C8 C9 C10 120.3(2) . . ?
C9 C10 C11 120.9(2) . . ?
C10 C11 C6 117.9(2) . . ?
C10 C11 C111 121.7(2) . . ?
C6 C11 C111 120.38(18) . . ?
C17 C12 C13 121.2(2) . . ?
C17 C12 N2 119.33(19) . . ?
C13 C12 N2 119.44(18) . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 C131 120.7(2) . . ?
C12 C13 C131 121.15(19) . . ?
C15 C14 C13 121.1(2) . . ?
C16 C15 C14 120.3(2) . . ?
C15 C16 C17 121.1(2) . . ?
C16 C17 C12 118.2(2) . . ?
C16 C17 C171 120.1(2) . . ?
C12 C17 C171 121.6(2) . . ?
C19 C18 Al1 115.8(5) . . ?
C19A C18A Al1 115.2(4) . . ?
C21 C20 Al1 115.46(15) . . ?
C21 C20 Li1 110.05(18) . 2_645 ?
Al1 C20 Li1 133.66(16) . 2_645 ?
C23 C22 Al1 111.23(16) . . ?
C7 C71 C72 112.07(19) . . ?
C7 C71 C73 110.9(2) . . ?
C72 C71 C73 111.1(2) . . ?
C11 C111 C112 113.81(18) . . ?
C11 C111 C113 109.87(18) . . ?
C112 C111 C113 109.45(19) . . ?
C13 C131 C132 114.09(19) . . ?
C13 C131 C133 110.37(18) . . ?
C132 C131 C133 109.31(19) . . ?
C17 C171 C173 112.5(2) . . ?
C17 C171 C172 110.1(2) . . ?
C173 C171 C172 110.38(19) . . ?
C10B C103 C10C 102.1(4) . . ?
C10C C103 C102 105.8(3) . . ?
C10B C103 C104 101.7(4) . . ?
C102 C103 C104 82.9(4) . . ?
O1 C101 C102 104.1(4) . . ?
C101 C102 C103 102.5(4) . . ?
O1 C104 C103 99.5(4) . . ?
O1 C10A C10B 107.0(5) . . ?
C103 C10B C10A 105.2(5) . . ?
C103 C10C O1 107.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 988453'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_nd305bb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H54 Al B N2 O'
_chemical_formula_weight         544.58

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   17.7182(11)
_cell_length_b                   10.9859(6)
_cell_length_c                   17.7794(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.371(2)
_cell_angle_gamma                90.00
_cell_volume                     3392.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      4.69
_cell_measurement_theta_max      57.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60137
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         28.75
_reflns_number_total             16722
_reflns_number_gt                15748
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F² are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.

  'Hirshfeld Test Diff for C71': C71 belongs to a disordered isoprpyl group.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0427P)²+0.7843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_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   -0.06(7)
_refine_ls_number_reflns         16722
_refine_ls_number_parameters     740
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.53496(2) 0.34549(4) 0.70138(2) 0.01573(8) Uani 1 1 d . . .
Al2 Al 0.11569(2) 0.15537(3) 0.71700(2) 0.01414(8) Uani 1 1 d . . .
O1 O 0.46549(5) 0.23369(10) 0.63559(6) 0.0219(2) Uani 1 1 d . . .
O2 O 0.05860(5) 0.29402(9) 0.74601(5) 0.01860(19) Uani 1 1 d . . .
N2 N 0.65968(6) 0.14501(11) 0.78757(6) 0.0170(2) Uani 1 1 d . . .
N5 N 0.71833(6) 0.29422(10) 0.73404(6) 0.0154(2) Uani 1 1 d . . .
N32 N 0.11464(6) -0.11200(10) 0.79576(6) 0.0156(2) Uani 1 1 d . . .
N35 N 0.14161(6) 0.02929(10) 0.88897(6) 0.0152(2) Uani 1 1 d . . .
B1 B 0.64213(8) 0.25308(13) 0.74055(8) 0.0147(3) Uani 1 1 d . . .
B2 B 0.12256(8) 0.01934(13) 0.80558(8) 0.0142(3) Uani 1 1 d . . .
C3 C 0.73932(8) 0.12813(14) 0.80716(9) 0.0245(3) Uani 1 1 d . . .
H3 H 0.7646 0.0642 0.8383 0.029 Uiso 1 1 calc R . .
C4 C 0.77439(8) 0.21686(14) 0.77487(8) 0.0232(3) Uani 1 1 d . . .
H4 H 0.8284 0.2255 0.7791 0.028 Uiso 1 1 calc R . .
C6 C 0.74055(7) 0.39279(12) 0.69027(7) 0.0152(2) Uani 1 1 d . . .
C7 C 0.75914(8) 0.36718(12) 0.61878(8) 0.0187(3) Uani 1 1 d . A .
C8 C 0.78204(8) 0.46307(13) 0.57714(8) 0.0208(3) Uani 1 1 d . . .
H8 H 0.7954 0.4475 0.5288 0.025 Uiso 1 1 calc R . .
C9 C 0.78557(8) 0.58100(13) 0.60536(8) 0.0205(3) Uani 1 1 d . . .
H9 H 0.8011 0.6456 0.5763 0.025 Uiso 1 1 calc R . .
C10 C 0.76655(8) 0.60498(13) 0.67588(8) 0.0183(3) Uani 1 1 d . . .
H10 H 0.7692 0.6861 0.6947 0.022 Uiso 1 1 calc R . .
C11 C 0.74354(7) 0.51156(12) 0.71979(7) 0.0160(2) Uani 1 1 d . . .
C12 C 0.60985(8) 0.05818(12) 0.81323(8) 0.0174(3) Uani 1 1 d . . .
C13 C 0.59945(8) 0.06362(12) 0.88946(8) 0.0187(3) Uani 1 1 d . . .
C14 C 0.55563(9) -0.02822(14) 0.91492(9) 0.0246(3) Uani 1 1 d . . .
H14 H 0.5484 -0.0274 0.9665 0.029 Uiso 1 1 calc R . .
C15 C 0.52275(9) -0.11994(14) 0.86616(10) 0.0282(3) Uani 1 1 d . . .
H15 H 0.4944 -0.1827 0.8848 0.034 Uiso 1 1 calc R . .
C16 C 0.53093(9) -0.12089(13) 0.79007(9) 0.0248(3) Uani 1 1 d . . .
H16 H 0.5066 -0.1829 0.7566 0.030 Uiso 1 1 calc R . .
C17 C 0.57446(8) -0.03197(13) 0.76200(8) 0.0202(3) Uani 1 1 d . . .
C18 C 0.53740(8) 0.48606(14) 0.63143(8) 0.0229(3) Uani 1 1 d . . .
H18A H 0.5734 0.5480 0.6584 0.028 Uiso 1 1 calc R . .
H18B H 0.5575 0.4582 0.5862 0.028 Uiso 1 1 calc R . .
C19 C 0.45830(9) 0.54554(16) 0.60373(11) 0.0331(4) Uani 1 1 d . . .
H19A H 0.4243 0.4883 0.5709 0.050 Uiso 1 1 calc R . .
H19B H 0.4644 0.6193 0.5745 0.050 Uiso 1 1 calc R . .
H19C H 0.4358 0.5669 0.6481 0.050 Uiso 1 1 calc R . .
C20 C 0.47365(8) 0.38006(15) 0.78116(9) 0.0247(3) Uani 1 1 d . . .
H20A H 0.4211 0.4051 0.7558 0.030 Uiso 1 1 calc R . .
H20B H 0.4691 0.3045 0.8103 0.030 Uiso 1 1 calc R . .
C21 C 0.50907(11) 0.48001(19) 0.83736(11) 0.0398(4) Uani 1 1 d . . .
H21A H 0.5614 0.4565 0.8621 0.060 Uiso 1 1 calc R . .
H21B H 0.4777 0.4910 0.8765 0.060 Uiso 1 1 calc R . .
H21C H 0.5108 0.5565 0.8094 0.060 Uiso 1 1 calc R . .
C22 C 0.46362(9) 0.21644(16) 0.55384(8) 0.0257(3) Uani 1 1 d . . .
H22A H 0.4939 0.1440 0.5450 0.031 Uiso 1 1 calc R . .
H22B H 0.4845 0.2887 0.5316 0.031 Uiso 1 1 calc R . .
C23 C 0.37978(9) 0.19910(18) 0.51951(9) 0.0332(4) Uani 1 1 d . . .
H23A H 0.3727 0.1551 0.4700 0.040 Uiso 1 1 calc R . .
H23B H 0.3524 0.2780 0.5117 0.040 Uiso 1 1 calc R . .
C24 C 0.35241(9) 0.12293(18) 0.58079(10) 0.0340(4) Uani 1 1 d . . .
H24A H 0.3628 0.0354 0.5743 0.041 Uiso 1 1 calc R . .
H24B H 0.2966 0.1343 0.5786 0.041 Uiso 1 1 calc R . .
C25 C 0.39939(9) 0.17124(17) 0.65633(9) 0.0299(3) Uani 1 1 d . . .
H25A H 0.3684 0.2285 0.6808 0.036 Uiso 1 1 calc R . .
H25B H 0.4167 0.1035 0.6923 0.036 Uiso 1 1 calc R . .
C33 C 0.12887(8) -0.17051(13) 0.86704(7) 0.0193(3) Uani 1 1 d . . .
H33 H 0.1279 -0.2560 0.8748 0.023 Uiso 1 1 calc R . .
C34 C 0.14416(8) -0.08639(12) 0.92262(8) 0.0191(3) Uani 1 1 d . . .
H34 H 0.1550 -0.1026 0.9762 0.023 Uiso 1 1 calc R . .
C36 C 0.15212(7) 0.13541(11) 0.93650(7) 0.0146(2) Uani 1 1 d . . .
C37 C 0.09062(7) 0.17484(12) 0.96997(7) 0.0162(2) Uani 1 1 d . C .
C38 C 0.10192(8) 0.27746(13) 1.01726(8) 0.0199(3) Uani 1 1 d . . .
H38 H 0.0611 0.3061 1.0401 0.024 Uiso 1 1 calc R . .
C39 C 0.17172(9) 0.33792(13) 1.03121(8) 0.0234(3) Uani 1 1 d . . .
H39 H 0.1785 0.4075 1.0636 0.028 Uiso 1 1 calc R . .
C40 C 0.23191(8) 0.29761(13) 0.99824(8) 0.0216(3) Uani 1 1 d . . .
H40 H 0.2796 0.3399 1.0084 0.026 Uiso 1 1 calc R . .
C41 C 0.22335(7) 0.19560(12) 0.95024(7) 0.0170(2) Uani 1 1 d . . .
C42 C 0.09836(8) -0.18287(11) 0.72687(7) 0.0163(2) Uani 1 1 d . . .
C43 C 0.15891(8) -0.24611(12) 0.70405(8) 0.0190(3) Uani 1 1 d . D .
C44 C 0.14103(9) -0.31868(13) 0.63839(8) 0.0236(3) Uani 1 1 d . . .
H44 H 0.1808 -0.3636 0.6223 0.028 Uiso 1 1 calc R . .
C45 C 0.06678(9) -0.32643(14) 0.59640(8) 0.0259(3) Uani 1 1 d . . .
H45 H 0.0560 -0.3759 0.5517 0.031 Uiso 1 1 calc R . .
C46 C 0.00778(9) -0.26197(14) 0.61939(8) 0.0236(3) Uani 1 1 d . . .
H46 H -0.0430 -0.2674 0.5899 0.028 Uiso 1 1 calc R . .
C47 C 0.02196(8) -0.18940(12) 0.68506(8) 0.0183(3) Uani 1 1 d . . .
C48 C 0.21439(8) 0.23453(14) 0.70700(8) 0.0219(3) Uani 1 1 d . . .
H48A H 0.2374 0.2726 0.7567 0.026 Uiso 1 1 calc R . .
H48B H 0.2504 0.1708 0.6964 0.026 Uiso 1 1 calc R . .
C49 C 0.20687(10) 0.33160(16) 0.64409(10) 0.0321(3) Uani 1 1 d . . .
H49A H 0.1848 0.2949 0.5944 0.048 Uiso 1 1 calc R . .
H49B H 0.2578 0.3649 0.6425 0.048 Uiso 1 1 calc R . .
H49C H 0.1732 0.3972 0.6552 0.048 Uiso 1 1 calc R . .
C50 C 0.05488(8) 0.11926(13) 0.61255(7) 0.0189(3) Uani 1 1 d . . .
H50A H 0.0064 0.0781 0.6174 0.023 Uiso 1 1 calc R . .
H50B H 0.0414 0.1967 0.5847 0.023 Uiso 1 1 calc R . .
C51 C 0.09948(9) 0.03771(14) 0.56577(8) 0.0238(3) Uani 1 1 d . . .
H51A H 0.1489 0.0758 0.5633 0.036 Uiso 1 1 calc R . .
H51B H 0.0693 0.0276 0.5137 0.036 Uiso 1 1 calc R . .
H51C H 0.1086 -0.0421 0.5905 0.036 Uiso 1 1 calc R . .
C52 C 0.09242(9) 0.38823(13) 0.80115(8) 0.0232(3) Uani 1 1 d . . .
H52A H 0.1467 0.4038 0.7980 0.028 Uiso 1 1 calc R . .
H52B H 0.0900 0.3639 0.8542 0.028 Uiso 1 1 calc R . .
C53 C 0.04315(10) 0.49937(13) 0.77702(9) 0.0267(3) Uani 1 1 d . . .
H53A H 0.0615 0.5451 0.7361 0.032 Uiso 1 1 calc R . .
H53B H 0.0426 0.5543 0.8211 0.032 Uiso 1 1 calc R . .
C54 C -0.03638(10) 0.44391(15) 0.74738(10) 0.0300(3) Uani 1 1 d . . .
H54A H -0.0618 0.4213 0.7902 0.036 Uiso 1 1 calc R . .
H54B H -0.0700 0.5007 0.7126 0.036 Uiso 1 1 calc R . .
C55 C -0.01729(9) 0.33262(16) 0.70479(9) 0.0282(3) Uani 1 1 d . . .
H55A H -0.0559 0.2677 0.7054 0.034 Uiso 1 1 calc R . .
H55B H -0.0159 0.3529 0.6508 0.034 Uiso 1 1 calc R . .
C71 C 0.75065(9) 0.23908(14) 0.58510(9) 0.0268(3) Uani 1 1 d D . .
H71A H 0.7331 0.1815 0.6217 0.032 Uiso 0.285(5) 1 calc PR A 1
H71B H 0.7554 0.1821 0.6297 0.032 Uiso 0.715(5) 1 calc PR A 2
C72 C 0.6845(4) 0.2497(7) 0.5047(4) 0.0336(6) Uani 0.285(5) 1 d PD A 1
H72A H 0.6768 0.1697 0.4801 0.050 Uiso 0.285(5) 1 calc PR A 1
H72B H 0.7018 0.3078 0.4699 0.050 Uiso 0.285(5) 1 calc PR A 1
H72C H 0.6358 0.2780 0.5170 0.050 Uiso 0.285(5) 1 calc PR A 1
C73 C 0.8125(8) 0.1950(13) 0.5624(6) 0.0271(7) Uani 0.285(5) 1 d P A 1
H73A H 0.7976 0.1250 0.5285 0.041 Uiso 0.285(5) 1 calc PR A 1
H73B H 0.8506 0.1692 0.6073 0.041 Uiso 0.285(5) 1 calc PR A 1
H73C H 0.8349 0.2582 0.5346 0.041 Uiso 0.285(5) 1 calc PR A 1
C72A C 0.67373(14) 0.2201(3) 0.53896(18) 0.0336(6) Uani 0.715(5) 1 d P A 2
H72D H 0.6657 0.2755 0.4949 0.050 Uiso 0.715(5) 1 calc PR A 2
H72E H 0.6351 0.2364 0.5703 0.050 Uiso 0.715(5) 1 calc PR A 2
H72F H 0.6688 0.1358 0.5207 0.050 Uiso 0.715(5) 1 calc PR A 2
C73A C 0.8172(3) 0.2047(4) 0.5422(2) 0.0271(7) Uani 0.715(5) 1 d P A 2
H73D H 0.8134 0.1183 0.5283 0.041 Uiso 0.715(5) 1 calc PR A 2
H73E H 0.8671 0.2204 0.5759 0.041 Uiso 0.715(5) 1 calc PR A 2
H73F H 0.8127 0.2540 0.4956 0.041 Uiso 0.715(5) 1 calc PR A 2
C111 C 0.72541(8) 0.53680(13) 0.79844(8) 0.0202(3) Uani 1 1 d . . .
H11A H 0.6867 0.4751 0.8077 0.024 Uiso 1 1 calc R . .
C112 C 0.79793(10) 0.52015(17) 0.86079(8) 0.0316(4) Uani 1 1 d . . .
H11B H 0.8168 0.4365 0.8593 0.047 Uiso 1 1 calc R . .
H11C H 0.7856 0.5362 0.9112 0.047 Uiso 1 1 calc R . .
H11D H 0.8378 0.5771 0.8517 0.047 Uiso 1 1 calc R . .
C113 C 0.69116(9) 0.66293(15) 0.80581(9) 0.0267(3) Uani 1 1 d . . .
H11E H 0.7301 0.7252 0.8031 0.040 Uiso 1 1 calc R . .
H11F H 0.6747 0.6692 0.8551 0.040 Uiso 1 1 calc R . .
H11G H 0.6468 0.6753 0.7640 0.040 Uiso 1 1 calc R . .
C131 C 0.63354(8) 0.16537(14) 0.94327(8) 0.0223(3) Uani 1 1 d . . .
H13A H 0.6519 0.2302 0.9117 0.027 Uiso 1 1 calc R . .
C132 C 0.57374(10) 0.22278(15) 0.98398(9) 0.0291(3) Uani 1 1 d . . .
H13B H 0.5292 0.2495 0.9457 0.044 Uiso 1 1 calc R . .
H13C H 0.5966 0.2929 1.0142 0.044 Uiso 1 1 calc R . .
H13D H 0.5572 0.1626 1.0181 0.044 Uiso 1 1 calc R . .
C133 C 0.70298(11) 0.12236(18) 1.00313(11) 0.0417(4) Uani 1 1 d . . .
H13E H 0.6868 0.0575 1.0344 0.062 Uiso 1 1 calc R . .
H13F H 0.7236 0.1908 1.0362 0.062 Uiso 1 1 calc R . .
H13G H 0.7429 0.0913 0.9770 0.062 Uiso 1 1 calc R . .
C171 C 0.58224(9) -0.03027(14) 0.67781(8) 0.0257(3) Uani 1 1 d . . .
H17A H 0.5754 0.0561 0.6600 0.031 Uiso 1 1 calc R . .
C172 C 0.66121(11) -0.07137(17) 0.66558(11) 0.0381(4) Uani 1 1 d . . .
H17B H 0.6694 -0.1568 0.6809 0.057 Uiso 1 1 calc R . .
H17C H 0.7012 -0.0209 0.6967 0.057 Uiso 1 1 calc R . .
H17D H 0.6637 -0.0628 0.6113 0.057 Uiso 1 1 calc R . .
C173 C 0.52008(13) -0.10523(17) 0.62632(10) 0.0408(4) Uani 1 1 d . . .
H17E H 0.5196 -0.0855 0.5725 0.061 Uiso 1 1 calc R . .
H17F H 0.4698 -0.0862 0.6384 0.061 Uiso 1 1 calc R . .
H17G H 0.5310 -0.1921 0.6350 0.061 Uiso 1 1 calc R . .
C371 C 0.01385(8) 0.10810(14) 0.95605(8) 0.0208(3) Uani 1 1 d . . .
H37A H 0.0152 0.0323 0.9251 0.025 Uiso 1 1 calc R B 1
C372 C -0.01348(11) 0.08316(18) 1.03021(10) 0.0353(4) Uani 1 1 d . C .
H37B H -0.0201 0.1604 1.0557 0.053 Uiso 1 1 calc R . .
H37C H 0.0247 0.0332 1.0640 0.053 Uiso 1 1 calc R . .
H37D H -0.0627 0.0397 1.0189 0.053 Uiso 1 1 calc R . .
C373 C -0.0502(5) 0.2024(8) 0.9142(5) 0.0421(13) Uani 0.433(10) 1 d P C 1
H37E H -0.0392 0.2247 0.8641 0.063 Uiso 0.433(10) 1 calc PR C 1
H37F H -0.0492 0.2757 0.9459 0.063 Uiso 0.433(10) 1 calc PR C 1
H37G H -0.1011 0.1645 0.9072 0.063 Uiso 0.433(10) 1 calc PR C 1
C37A C -0.0431(3) 0.1608(7) 0.8915(4) 0.0421(13) Uani 0.567(10) 1 d P C 2
H37H H -0.0907 0.1130 0.8838 0.063 Uiso 0.567(10) 1 calc PR C 2
H37I H -0.0220 0.1590 0.8446 0.063 Uiso 0.567(10) 1 calc PR C 2
H37J H -0.0542 0.2452 0.9037 0.063 Uiso 0.567(10) 1 calc PR C 2
C411 C 0.29006(8) 0.14850(15) 0.91643(8) 0.0224(3) Uani 1 1 d . . .
H41A H 0.2683 0.1155 0.8642 0.027 Uiso 1 1 calc R . .
C412 C 0.33181(10) 0.04390(19) 0.96479(11) 0.0393(4) Uani 1 1 d . . .
H41B H 0.3536 0.0736 1.0165 0.059 Uiso 1 1 calc R . .
H41C H 0.3733 0.0132 0.9407 0.059 Uiso 1 1 calc R . .
H41D H 0.2952 -0.0219 0.9680 0.059 Uiso 1 1 calc R . .
C413 C 0.34860(9) 0.24753(19) 0.90721(10) 0.0355(4) Uani 1 1 d . . .
H41E H 0.3215 0.3179 0.8808 0.053 Uiso 1 1 calc R . .
H41F H 0.3848 0.2155 0.8770 0.053 Uiso 1 1 calc R . .
H41G H 0.3768 0.2725 0.9579 0.053 Uiso 1 1 calc R . .
C431 C 0.24178(9) -0.23471(15) 0.74719(9) 0.0279(3) Uani 1 1 d . . .
H43A H 0.2426 -0.1809 0.7927 0.034 Uiso 0.588(4) 1 calc PR D 1
H43B H 0.2389 -0.2111 0.8009 0.034 Uiso 0.412(4) 1 calc PR D 2
C432 C 0.28953(16) -0.1738(3) 0.69430(18) 0.0279(3) Uani 0.588(4) 1 d P D 1
H43C H 0.3417 -0.1581 0.7231 0.042 Uiso 0.588(4) 1 calc PR D 1
H43D H 0.2653 -0.0967 0.6751 0.042 Uiso 0.588(4) 1 calc PR D 1
H43E H 0.2920 -0.2277 0.6510 0.042 Uiso 0.588(4) 1 calc PR D 1
C433 C 0.2752(4) -0.3598(7) 0.7759(3) 0.0403(11) Uani 0.588(4) 1 d P D 1
H43F H 0.2747 -0.4139 0.7320 0.060 Uiso 0.588(4) 1 calc PR D 1
H43G H 0.2438 -0.3955 0.8099 0.060 Uiso 0.588(4) 1 calc PR D 1
H43H H 0.3282 -0.3496 0.8041 0.060 Uiso 0.588(4) 1 calc PR D 1
C43A C 0.2848(2) -0.1295(5) 0.7154(3) 0.0279(3) Uani 0.412(4) 1 d P D 2
H43I H 0.2846 -0.1440 0.6609 0.042 Uiso 0.412(4) 1 calc PR D 2
H43J H 0.3380 -0.1259 0.7439 0.042 Uiso 0.412(4) 1 calc PR D 2
H43K H 0.2588 -0.0523 0.7211 0.042 Uiso 0.412(4) 1 calc PR D 2
C43B C 0.2883(7) -0.3522(12) 0.7536(5) 0.0403(11) Uani 0.412(4) 1 d P D 2
H43L H 0.2603 -0.4167 0.7746 0.060 Uiso 0.412(4) 1 calc PR D 2
H43M H 0.3383 -0.3392 0.7877 0.060 Uiso 0.412(4) 1 calc PR D 2
H43N H 0.2963 -0.3763 0.7027 0.060 Uiso 0.412(4) 1 calc PR D 2
C471 C -0.04224(8) -0.12018(13) 0.71198(8) 0.0222(3) Uani 1 1 d . . .
H47A H -0.0211 -0.0392 0.7313 0.027 Uiso 1 1 calc R . .
C472 C -0.06721(9) -0.18616(16) 0.77924(9) 0.0300(3) Uani 1 1 d . . .
H47B H -0.0865 -0.2674 0.7627 0.045 Uiso 1 1 calc R . .
H47C H -0.1080 -0.1394 0.7961 0.045 Uiso 1 1 calc R . .
H47D H -0.0230 -0.1937 0.8219 0.045 Uiso 1 1 calc R . .
C473 C -0.11273(9) -0.09670(16) 0.64837(10) 0.0297(3) Uani 1 1 d . . .
H47E H -0.0963 -0.0585 0.6044 0.045 Uiso 1 1 calc R . .
H47F H -0.1485 -0.0425 0.6677 0.045 Uiso 1 1 calc R . .
H47G H -0.1384 -0.1741 0.6323 0.045 Uiso 1 1 calc R . .


_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
Al1 O1 1.9556(11) . ?
Al1 C20 1.9860(15) . ?
Al1 C18 1.9886(14) . ?
Al1 B1 2.1447(15) . ?
Al2 O2 1.9531(10) . ?
Al2 C48 1.9920(14) . ?
Al2 C50 1.9945(14) . ?
Al2 B2 2.1571(15) . ?
O1 C22 1.4597(17) . ?
O1 C25 1.4657(17) . ?
O2 C55 1.4616(17) . ?
O2 C52 1.4697(17) . ?
N2 C3 1.3976(17) . ?
N2 C12 1.4339(17) . ?
N2 B1 1.4500(18) . ?
N5 C4 1.3970(18) . ?
N5 C6 1.4332(16) . ?
N5 B1 1.4499(17) . ?
N32 C33 1.3989(16) . ?
N32 C42 1.4319(16) . ?
N32 B2 1.4569(18) . ?
N35 C34 1.4016(17) . ?
N35 C36 1.4303(16) . ?
N35 B2 1.4582(18) . ?
C3 C4 1.344(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.4030(18) . ?
C6 C11 1.4035(19) . ?
C7 C8 1.3932(19) . ?
C7 C71 1.5252(19) . ?
C8 C9 1.386(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3981(18) . ?
C10 H10 0.9500 . ?
C11 C111 1.5207(18) . ?
C12 C13 1.4046(19) . ?
C12 C17 1.406(2) . ?
C13 C14 1.4016(19) . ?
C13 C131 1.517(2) . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(2) . ?
C16 H16 0.9500 . ?
C17 C171 1.530(2) . ?
C18 C19 1.537(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.533(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.503(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.529(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C33 C34 1.3410(19) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C41 1.4030(18) . ?
C36 C37 1.4089(18) . ?
C37 C38 1.3970(19) . ?
C37 C371 1.5219(18) . ?
C38 C39 1.382(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.3986(19) . ?
C40 H40 0.9500 . ?
C41 C411 1.5186(18) . ?
C42 C43 1.4035(19) . ?
C42 C47 1.4119(19) . ?
C43 C44 1.3976(19) . ?
C43 C431 1.522(2) . ?
C44 C45 1.381(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(2) . ?
C46 H46 0.9500 . ?
C47 C471 1.522(2) . ?
C48 C49 1.532(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.5421(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.513(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.530(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.511(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C71 C73 1.332(13) . ?
C71 C72A 1.461(3) . ?
C71 C73A 1.572(4) . ?
C71 C72 1.664(6) . ?
C71 H71A 1.0000 . ?
C71 H71B 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C111 C113 1.529(2) . ?
C111 C112 1.534(2) . ?
C111 H11A 1.0000 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C131 C132 1.532(2) . ?
C131 C133 1.534(2) . ?
C131 H13A 1.0000 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C171 C172 1.526(2) . ?
C171 C173 1.527(2) . ?
C171 H17A 1.0000 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C371 C37A 1.488(6) . ?
C371 C372 1.517(2) . ?
C371 C373 1.607(9) . ?
C371 H37A 1.0000 . ?
C372 H37B 0.9800 . ?
C372 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C373 H37E 0.9800 . ?
C373 H37F 0.9800 . ?
C373 H37G 0.9800 . ?
C37A H37H 0.9800 . ?
C37A H37I 0.9800 . ?
C37A H37J 0.9800 . ?
C411 C413 1.534(2) . ?
C411 C412 1.535(2) . ?
C411 H41A 1.0000 . ?
C412 H41B 0.9800 . ?
C412 H41C 0.9800 . ?
C412 H41D 0.9800 . ?
C413 H41E 0.9800 . ?
C413 H41F 0.9800 . ?
C413 H41G 0.9800 . ?
C431 C43B 1.524(12) . ?
C431 C432 1.537(3) . ?
C431 C433 1.543(8) . ?
C431 C43A 1.551(5) . ?
C431 H43A 1.0000 . ?
C431 H43B 1.0000 . ?
C432 H43C 0.9800 . ?
C432 H43D 0.9800 . ?
C432 H43E 0.9800 . ?
C433 H43F 0.9800 . ?
C433 H43G 0.9800 . ?
C433 H43H 0.9800 . ?
C43A H43I 0.9800 . ?
C43A H43J 0.9800 . ?
C43A H43K 0.9800 . ?
C43B H43L 0.9800 . ?
C43B H43M 0.9800 . ?
C43B H43N 0.9800 . ?
C471 C473 1.532(2) . ?
C471 C472 1.536(2) . ?
C471 H47A 1.0000 . ?
C472 H47B 0.9800 . ?
C472 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C473 H47E 0.9800 . ?
C473 H47F 0.9800 . ?
C473 H47G 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
O1 Al1 C20 100.31(5) . . ?
O1 Al1 C18 101.68(6) . . ?
C20 Al1 C18 112.37(7) . . ?
O1 Al1 B1 108.03(5) . . ?
C20 Al1 B1 115.63(6) . . ?
C18 Al1 B1 116.34(6) . . ?
O2 Al2 C48 101.10(6) . . ?
O2 Al2 C50 100.84(5) . . ?
C48 Al2 C50 109.04(6) . . ?
O2 Al2 B2 107.77(5) . . ?
C48 Al2 B2 116.32(6) . . ?
C50 Al2 B2 118.97(6) . . ?
C22 O1 C25 109.11(11) . . ?
C22 O1 Al1 124.41(9) . . ?
C25 O1 Al1 125.69(9) . . ?
C55 O2 C52 110.11(10) . . ?
C55 O2 Al2 124.54(8) . . ?
C52 O2 Al2 124.13(8) . . ?
C3 N2 C12 119.15(11) . . ?
C3 N2 B1 110.09(11) . . ?
C12 N2 B1 130.74(11) . . ?
C4 N5 C6 119.90(11) . . ?
C4 N5 B1 110.29(11) . . ?
C6 N5 B1 129.70(11) . . ?
C33 N32 C42 119.67(11) . . ?
C33 N32 B2 110.52(11) . . ?
C42 N32 B2 129.75(11) . . ?
C34 N35 C36 119.82(10) . . ?
C34 N35 B2 110.34(11) . . ?
C36 N35 B2 129.71(11) . . ?
N5 B1 N2 101.78(11) . . ?
N5 B1 Al1 127.25(10) . . ?
N2 B1 Al1 130.56(10) . . ?
N32 B2 N35 101.17(11) . . ?
N32 B2 Al2 127.48(10) . . ?
N35 B2 Al2 131.21(10) . . ?
C4 C3 N2 109.05(12) . . ?
C4 C3 H3 125.5 . . ?
N2 C3 H3 125.5 . . ?
C3 C4 N5 108.77(12) . . ?
C3 C4 H4 125.6 . . ?
N5 C4 H4 125.6 . . ?
C7 C6 C11 121.80(12) . . ?
C7 C6 N5 118.63(12) . . ?
C11 C6 N5 119.58(11) . . ?
C8 C7 C6 118.35(12) . . ?
C8 C7 C71 120.37(12) . . ?
C6 C7 C71 121.21(12) . . ?
C9 C8 C7 120.75(12) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.23(12) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.01(13) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 117.86(12) . . ?
C10 C11 C111 121.15(12) . . ?
C6 C11 C111 120.94(12) . . ?
C13 C12 C17 121.88(12) . . ?
C13 C12 N2 119.00(12) . . ?
C17 C12 N2 119.10(12) . . ?
C14 C13 C12 117.87(13) . . ?
C14 C13 C131 120.24(12) . . ?
C12 C13 C131 121.88(12) . . ?
C15 C14 C13 120.96(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.33(13) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.93(14) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 117.93(13) . . ?
C16 C17 C171 121.38(13) . . ?
C12 C17 C171 120.68(12) . . ?
C19 C18 Al1 113.57(10) . . ?
C19 C18 H18A 108.9 . . ?
Al1 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
Al1 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Al1 113.03(11) . . ?
C21 C20 H20A 109.0 . . ?
Al1 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
Al1 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 104.32(12) . . ?
O1 C22 H22A 110.9 . . ?
C23 C22 H22A 110.9 . . ?
O1 C22 H22B 110.9 . . ?
C23 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C22 C23 C24 101.97(13) . . ?
C22 C23 H23A 111.4 . . ?
C24 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
C24 C23 H23B 111.4 . . ?
H23A C23 H23B 109.2 . . ?
C23 C24 C25 104.01(13) . . ?
C23 C24 H24A 111.0 . . ?
C25 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
C25 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
O1 C25 C24 105.37(12) . . ?
O1 C25 H25A 110.7 . . ?
C24 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C34 C33 N32 108.97(12) . . ?
C34 C33 H33 125.5 . . ?
N32 C33 H33 125.5 . . ?
C33 C34 N35 108.99(11) . . ?
C33 C34 H34 125.5 . . ?
N35 C34 H34 125.5 . . ?
C41 C36 C37 121.72(12) . . ?
C41 C36 N35 119.66(11) . . ?
C37 C36 N35 118.60(11) . . ?
C38 C37 C36 118.12(12) . . ?
C38 C37 C371 120.28(12) . . ?
C36 C37 C371 121.60(12) . . ?
C39 C38 C37 120.84(13) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.40(13) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 120.92(13) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C36 118.00(12) . . ?
C40 C41 C411 121.02(12) . . ?
C36 C41 C411 120.94(12) . . ?
C43 C42 C47 122.06(12) . . ?
C43 C42 N32 118.68(12) . . ?
C47 C42 N32 119.24(12) . . ?
C44 C43 C42 117.62(13) . . ?
C44 C43 C431 120.35(13) . . ?
C42 C43 C431 122.02(12) . . ?
C45 C44 C43 121.43(13) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.09(13) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 121.05(13) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C42 117.74(12) . . ?
C46 C47 C471 121.76(12) . . ?
C42 C47 C471 120.50(12) . . ?
C49 C48 Al2 114.68(10) . . ?
C49 C48 H48A 108.6 . . ?
Al2 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
Al2 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 Al2 112.18(9) . . ?
C51 C50 H50A 109.2 . . ?
Al2 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
Al2 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O2 C52 C53 104.04(11) . . ?
O2 C52 H52A 110.9 . . ?
C53 C52 H52A 110.9 . . ?
O2 C52 H52B 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
C52 C53 C54 102.53(12) . . ?
C52 C53 H53A 111.3 . . ?
C54 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
C54 C53 H53B 111.3 . . ?
H53A C53 H53B 109.2 . . ?
C55 C54 C53 102.29(12) . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54B 111.3 . . ?
C53 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
O2 C55 C54 104.96(12) . . ?
O2 C55 H55A 110.8 . . ?
C54 C55 H55A 110.8 . . ?
O2 C55 H55B 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.8 . . ?
C73 C71 C72A 120.7(6) . . ?
C73 C71 C7 115.6(6) . . ?
C72A C71 C7 111.15(15) . . ?
C72A C71 C73A 113.5(2) . . ?
C7 C71 C73A 112.8(2) . . ?
C73 C71 C72 104.3(6) . . ?
C7 C71 C72 105.7(3) . . ?
C73A C71 C72 94.0(3) . . ?
C73 C71 H71A 110.3 . . ?
C72A C71 H71A 84.3 . . ?
C7 C71 H71A 110.3 . . ?
C73A C71 H71A 121.5 . . ?
C72 C71 H71A 110.3 . . ?
C73 C71 H71B 93.8 . . ?
C72A C71 H71B 106.3 . . ?
C7 C71 H71B 106.3 . . ?
C73A C71 H71B 106.3 . . ?
C72 C71 H71B 131.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
C71 C72A H72D 109.5 . . ?
C71 C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71 C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C71 C73A H73D 109.5 . . ?
C71 C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
C71 C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C11 C111 C113 113.79(12) . . ?
C11 C111 C112 110.13(12) . . ?
C113 C111 C112 109.65(13) . . ?
C11 C111 H11A 107.7 . . ?
C113 C111 H11A 107.7 . . ?
C112 C111 H11A 107.7 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11B C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
H11E C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C13 C131 C132 112.01(12) . . ?
C13 C131 C133 112.07(13) . . ?
C132 C131 C133 109.50(13) . . ?
C13 C131 H13A 107.7 . . ?
C132 C131 H13A 107.7 . . ?
C133 C131 H13A 107.7 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13B C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
H13E C133 H13G 109.5 . . ?
H13F C133 H13G 109.5 . . ?
C172 C171 C173 109.16(14) . . ?
C172 C171 C17 113.43(13) . . ?
C173 C171 C17 112.74(13) . . ?
C172 C171 H17A 107.0 . . ?
C173 C171 H17A 107.0 . . ?
C17 C171 H17A 107.0 . . ?
C171 C172 H17B 109.5 . . ?
C171 C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C171 C172 H17D 109.5 . . ?
H17B C172 H17D 109.5 . . ?
H17C C172 H17D 109.5 . . ?
C171 C173 H17E 109.5 . . ?
C171 C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C171 C173 H17G 109.5 . . ?
H17E C173 H17G 109.5 . . ?
H17F C173 H17G 109.5 . . ?
C37A C371 C372 117.1(3) . . ?
C37A C371 C37 112.7(3) . . ?
C372 C371 C37 111.96(12) . . ?
C372 C371 C373 101.6(4) . . ?
C37 C371 C373 106.9(3) . . ?
C37A C371 H37A 89.2 . . ?
C372 C371 H37A 111.9 . . ?
C37 C371 H37A 111.9 . . ?
C373 C371 H37A 111.9 . . ?
C371 C372 H37B 109.5 . . ?
C371 C372 H37C 109.5 . . ?
H37B C372 H37C 109.5 . . ?
C371 C372 H37D 109.5 . . ?
H37B C372 H37D 109.5 . . ?
H37C C372 H37D 109.5 . . ?
C371 C373 H37E 109.5 . . ?
C371 C373 H37F 109.5 . . ?
C371 C373 H37G 109.5 . . ?
C371 C37A H37H 109.5 . . ?
C371 C37A H37I 109.5 . . ?
H37H C37A H37I 109.5 . . ?
C371 C37A H37J 109.5 . . ?
H37H C37A H37J 109.5 . . ?
H37I C37A H37J 109.5 . . ?
C41 C411 C413 113.33(14) . . ?
C41 C411 C412 111.11(12) . . ?
C413 C411 C412 109.24(13) . . ?
C41 C411 H41A 107.6 . . ?
C413 C411 H41A 107.6 . . ?
C412 C411 H41A 107.6 . . ?
C411 C412 H41B 109.5 . . ?
C411 C412 H41C 109.5 . . ?
H41B C412 H41C 109.5 . . ?
C411 C412 H41D 109.5 . . ?
H41B C412 H41D 109.5 . . ?
H41C C412 H41D 109.5 . . ?
C411 C413 H41E 109.5 . . ?
C411 C413 H41F 109.5 . . ?
H41E C413 H41F 109.5 . . ?
C411 C413 H41G 109.5 . . ?
H41E C413 H41G 109.5 . . ?
H41F C413 H41G 109.5 . . ?
C43 C431 C43B 115.0(5) . . ?
C43 C431 C432 108.68(15) . . ?
C43B C431 C432 93.4(3) . . ?
C43 C431 C433 111.2(3) . . ?
C432 C431 C433 111.7(2) . . ?
C43 C431 C43A 111.83(19) . . ?
C43B C431 C43A 111.2(4) . . ?
C433 C431 C43A 126.9(3) . . ?
C43 C431 H43A 108.4 . . ?
C43B C431 H43A 121.2 . . ?
C432 C431 H43A 108.4 . . ?
C433 C431 H43A 108.4 . . ?
C43A C431 H43A 85.7 . . ?
C43 C431 H43B 106.0 . . ?
C43B C431 H43B 106.0 . . ?
C432 C431 H43B 127.5 . . ?
C433 C431 H43B 90.2 . . ?
C43A C431 H43B 106.0 . . ?
C431 C432 H43C 109.5 . . ?
C431 C432 H43D 109.5 . . ?
C431 C432 H43E 109.5 . . ?
C431 C433 H43F 109.5 . . ?
C431 C433 H43G 109.5 . . ?
C431 C433 H43H 109.5 . . ?
C431 C43A H43I 109.5 . . ?
C431 C43A H43J 109.5 . . ?
H43I C43A H43J 109.5 . . ?
C431 C43A H43K 109.5 . . ?
H43I C43A H43K 109.5 . . ?
H43J C43A H43K 109.5 . . ?
C431 C43B H43L 109.5 . . ?
C431 C43B H43M 109.5 . . ?
H43L C43B H43M 109.5 . . ?
C431 C43B H43N 109.5 . . ?
H43L C43B H43N 109.5 . . ?
H43M C43B H43N 109.5 . . ?
C47 C471 C473 113.77(12) . . ?
C47 C471 C472 110.91(12) . . ?
C473 C471 C472 109.64(12) . . ?
C47 C471 H47A 107.4 . . ?
C473 C471 H47A 107.4 . . ?
C472 C471 H47A 107.4 . . ?
C471 C472 H47B 109.5 . . ?
C471 C472 H47C 109.5 . . ?
H47B C472 H47C 109.5 . . ?
C471 C472 H47D 109.5 . . ?
H47B C472 H47D 109.5 . . ?
H47C C472 H47D 109.5 . . ?
C471 C473 H47E 109.5 . . ?
C471 C473 H47F 109.5 . . ?
H47E C473 H47F 109.5 . . ?
C471 C473 H47G 109.5 . . ?
H47E C473 H47G 109.5 . . ?
H47F C473 H47G 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.75
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.037
_database_code_depnum_ccdc_archive 'CCDC 988454'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            nd352zer3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H135 B3 Ga3 La N6'
_chemical_formula_weight         1645.51

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.6419(7)
_cell_length_b                   16.6895(8)
_cell_length_c                   19.8034(10)
_cell_angle_alpha                77.527(3)
_cell_angle_beta                 71.205(2)
_cell_angle_gamma                60.460(2)
_cell_volume                     4519.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9735
_cell_measurement_theta_min      4.36
_cell_measurement_theta_max      57.59

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8900
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'SMART  APEX II DUO'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            171596
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         5.83
_diffrn_reflns_theta_max         27.10
_reflns_number_total             19742
_reflns_number_gt                17371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Some isopopyl groups show disorder and the ellipses of the displacement 
 pararmeters were elongated.

 There is no more electrondensity available, so the voids are without solvent 
 or anything else. 

;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+1.9453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19742
_refine_ls_number_parameters     976
_refine_ls_number_restraints     950
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C01 C 0.38197(14) 0.33373(14) 0.32544(12) 0.0388(5) Uani 1 1 d U . .
H01A H 0.4106 0.2953 0.3646 0.058 Uiso 1 1 calc R . .
H01B H 0.3308 0.3213 0.3241 0.058 Uiso 1 1 calc R . .
H01C H 0.3556 0.3990 0.3332 0.058 Uiso 1 1 calc R . .
C02 C 0.42232(15) 0.35953(14) 0.14141(12) 0.0404(5) Uani 1 1 d U . .
H02A H 0.4188 0.4208 0.1257 0.061 Uiso 1 1 calc R . .
H02B H 0.3578 0.3649 0.1567 0.061 Uiso 1 1 calc R . .
H02C H 0.4604 0.3191 0.1017 0.061 Uiso 1 1 calc R . .
C03 C 0.55356(15) 0.37808(14) 0.22230(14) 0.0426(5) Uani 1 1 d U . .
H03A H 0.5837 0.3579 0.2621 0.064 Uiso 1 1 calc R . .
H03B H 0.5069 0.4435 0.2251 0.064 Uiso 1 1 calc R . .
H03C H 0.6025 0.3695 0.1769 0.064 Uiso 1 1 calc R . .
C04 C 0.14532(13) 0.54562(14) 0.33820(11) 0.0338(4) Uani 1 1 d U . .
H04A H 0.0892 0.5604 0.3791 0.051 Uiso 1 1 calc R . .
H04B H 0.1588 0.5987 0.3236 0.051 Uiso 1 1 calc R . .
H04C H 0.2005 0.4921 0.3518 0.051 Uiso 1 1 calc R . .
C05 C 0.18338(14) 0.56507(15) 0.15485(11) 0.0361(4) Uani 1 1 d U . .
H05A H 0.2528 0.5269 0.1445 0.054 Uiso 1 1 calc R . .
H05B H 0.1676 0.6291 0.1586 0.054 Uiso 1 1 calc R . .
H05C H 0.1600 0.5625 0.1162 0.054 Uiso 1 1 calc R . .
C06 C 0.19194(15) 0.37637(14) 0.25351(15) 0.0485(6) Uani 1 1 d U . .
H06A H 0.1651 0.3492 0.2982 0.073 Uiso 1 1 calc R . .
H06B H 0.2590 0.3571 0.2500 0.073 Uiso 1 1 calc R . .
H06C H 0.1876 0.3553 0.2129 0.073 Uiso 1 1 calc R . .
C07 C 0.40356(14) 0.59649(14) 0.14233(11) 0.0354(4) Uani 1 1 d U . .
H07A H 0.3543 0.5917 0.1290 0.053 Uiso 1 1 calc R . .
H07B H 0.4547 0.5345 0.1495 0.053 Uiso 1 1 calc R . .
H07C H 0.4299 0.6318 0.1041 0.053 Uiso 1 1 calc R . .
C08 C 0.36284(15) 0.56688(14) 0.32592(11) 0.0347(4) Uani 1 1 d U . .
H08A H 0.3386 0.5987 0.3697 0.052 Uiso 1 1 calc R . .
H08B H 0.4311 0.5243 0.3195 0.052 Uiso 1 1 calc R . .
H08C H 0.3282 0.5321 0.3296 0.052 Uiso 1 1 calc R . .
C09 C 0.20286(14) 0.72574(15) 0.24144(14) 0.0445(5) Uani 1 1 d U . .
H09A H 0.1654 0.7555 0.2865 0.067 Uiso 1 1 calc R . .
H09B H 0.1847 0.6793 0.2383 0.067 Uiso 1 1 calc R . .
H09C H 0.1903 0.7723 0.2013 0.067 Uiso 1 1 calc R . .
C3 C 0.62346(13) 0.00399(12) 0.22459(11) 0.0344(4) Uani 1 1 d U . .
H3 H 0.6244 -0.0538 0.2263 0.041 Uiso 1 1 calc R . .
C4 C 0.69996(13) 0.01605(13) 0.21659(11) 0.0341(4) Uani 1 1 d U . .
H4 H 0.7637 -0.0315 0.2121 0.041 Uiso 1 1 calc R . .
C6 C 0.73425(11) 0.14644(12) 0.21175(10) 0.0259(4) Uani 1 1 d U . .
C7 C 0.77746(13) 0.17549(14) 0.14508(10) 0.0321(4) Uani 1 1 d U A .
C8 C 0.83579(15) 0.21429(16) 0.14340(12) 0.0420(5) Uani 1 1 d U . .
H8 H 0.8659 0.2347 0.0987 0.050 Uiso 1 1 calc R . .
C9 C 0.85034(14) 0.22351(15) 0.20488(12) 0.0403(5) Uani 1 1 d U . .
H9 H 0.8901 0.2503 0.2025 0.048 Uiso 1 1 calc R . .
C10 C 0.80777(14) 0.19430(13) 0.27002(11) 0.0351(4) Uani 1 1 d U . .
H10 H 0.8188 0.2008 0.3123 0.042 Uiso 1 1 calc R . .
C11 C 0.74878(13) 0.15533(13) 0.27510(10) 0.0319(4) Uani 1 1 d U B .
C12 C 0.44769(12) 0.09975(11) 0.24237(10) 0.0251(3) Uani 1 1 d U . .
C13 C 0.41034(14) 0.11535(13) 0.18415(11) 0.0321(4) Uani 1 1 d U . .
C14 C 0.31688(16) 0.12826(14) 0.19858(14) 0.0434(5) Uani 1 1 d U . .
H14 H 0.2900 0.1388 0.1599 0.052 Uiso 1 1 calc R . .
C15 C 0.26355(15) 0.12600(15) 0.26690(15) 0.0497(6) Uani 1 1 d U . .
H15 H 0.2001 0.1354 0.2754 0.060 Uiso 1 1 calc R . .
C16 C 0.30126(14) 0.11018(15) 0.32352(13) 0.0443(5) Uani 1 1 d U . .
H16 H 0.2633 0.1089 0.3709 0.053 Uiso 1 1 calc R . .
C17 C 0.39419(13) 0.09592(13) 0.31293(11) 0.0324(4) Uani 1 1 d U . .
C18 C -0.17794(12) 0.59296(12) 0.26797(9) 0.0249(3) Uani 1 1 d U . .
H18 H -0.2293 0.5794 0.2746 0.030 Uiso 1 1 calc R . .
C19 C -0.18297(12) 0.67726(12) 0.25415(9) 0.0262(4) Uani 1 1 d U . .
H19 H -0.2384 0.7332 0.2490 0.031 Uiso 1 1 calc R . .
C20 C -0.07463(11) 0.74782(11) 0.22822(9) 0.0227(3) Uani 1 1 d U . .
C21 C -0.06891(12) 0.78809(12) 0.28084(10) 0.0275(4) Uani 1 1 d U . .
C22 C -0.04483(13) 0.86024(13) 0.25852(11) 0.0337(4) Uani 1 1 d U . .
H22 H -0.0390 0.8878 0.2928 0.040 Uiso 1 1 calc R . .
C23 C -0.02926(14) 0.89258(14) 0.18754(12) 0.0376(5) Uani 1 1 d U . .
H23 H -0.0129 0.9419 0.1735 0.045 Uiso 1 1 calc R . .
C24 C -0.03738(14) 0.85355(13) 0.13734(11) 0.0348(4) Uani 1 1 d U . .
H24 H -0.0273 0.8769 0.0888 0.042 Uiso 1 1 calc R . .
C25 C -0.06021(12) 0.78020(12) 0.15622(9) 0.0270(4) Uani 1 1 d U . .
C26 C -0.05945(12) 0.43161(12) 0.28811(10) 0.0258(4) Uani 1 1 d U . .
C27 C -0.00877(13) 0.37056(13) 0.23324(11) 0.0318(4) Uani 1 1 d U . .
C28 C 0.01355(15) 0.27764(14) 0.25252(14) 0.0429(5) Uani 1 1 d U . .
H28 H 0.0477 0.2345 0.2167 0.051 Uiso 1 1 calc R . .
C29 C -0.01309(17) 0.24775(15) 0.32241(15) 0.0516(6) Uani 1 1 d U . .
H29 H 0.0028 0.1843 0.3342 0.062 Uiso 1 1 calc R . .
C30 C -0.06223(17) 0.30808(15) 0.37542(13) 0.0460(5) Uani 1 1 d U . .
H30 H -0.0800 0.2859 0.4234 0.055 Uiso 1 1 calc R . .
C31 C -0.08670(14) 0.40207(13) 0.35986(11) 0.0332(4) Uani 1 1 d U C .
C32 C 0.41493(14) 0.87805(13) 0.24766(11) 0.0319(4) Uani 1 1 d U . .
H32 H 0.4001 0.9404 0.2495 0.038 Uiso 1 1 calc R . .
C33 C 0.49956(14) 0.80480(13) 0.24795(11) 0.0337(4) Uani 1 1 d U . .
H33 H 0.5545 0.8070 0.2504 0.040 Uiso 1 1 calc R . .
C34 C 0.56785(12) 0.63317(12) 0.25807(10) 0.0273(4) Uani 1 1 d U . .
C35 C 0.62912(13) 0.57658(13) 0.20136(11) 0.0319(4) Uani 1 1 d U . .
C36 C 0.69210(14) 0.48608(14) 0.21865(13) 0.0380(5) Uani 1 1 d U . .
H36 H 0.7333 0.4457 0.1814 0.046 Uiso 1 1 calc R . .
C37 C 0.69636(14) 0.45364(13) 0.28774(13) 0.0397(5) Uani 1 1 d U . .
H37 H 0.7397 0.3915 0.2978 0.048 Uiso 1 1 calc R . .
C38 C 0.63782(14) 0.51114(14) 0.34265(12) 0.0374(4) Uani 1 1 d U . .
H38 H 0.6421 0.4885 0.3903 0.045 Uiso 1 1 calc R . .
C39 C 0.57207(13) 0.60252(13) 0.32920(11) 0.0303(4) Uani 1 1 d U . .
C40 C 0.25035(13) 0.90686(12) 0.25520(11) 0.0301(4) Uani 1 1 d U . .
C41 C 0.19082(14) 0.90743(13) 0.32407(12) 0.0370(4) Uani 1 1 d U D .
C42 C 0.09227(15) 0.96114(15) 0.33381(14) 0.0469(5) Uani 1 1 d U . .
H42 H 0.0506 0.9622 0.3800 0.056 Uiso 1 1 calc R . .
C43 C 0.05524(16) 1.01248(15) 0.27695(16) 0.0528(6) Uani 1 1 d U . .
H43 H -0.0119 1.0480 0.2840 0.063 Uiso 1 1 calc R . .
C44 C 0.11432(16) 1.01283(14) 0.21020(15) 0.0470(6) Uani 1 1 d U . .
H44 H 0.0872 1.0495 0.1718 0.056 Uiso 1 1 calc R . .
C45 C 0.21366(15) 0.96049(12) 0.19720(12) 0.0360(4) Uani 1 1 d U . .
C71 C 0.76388(16) 0.16541(16) 0.07552(11) 0.0417(5) Uani 1 1 d U . .
H71A H 0.7201 0.1367 0.0880 0.050 Uiso 0.53(4) 1 calc PR A 1
H71B H 0.7101 0.1494 0.0879 0.050 Uiso 0.47(4) 1 calc PR A 2
C72 C 0.8640(15) 0.0955(15) 0.0298(10) 0.058(3) Uani 0.53(4) 1 d PU A 1
H72A H 0.8929 0.0396 0.0600 0.087 Uiso 0.53(4) 1 calc PR A 1
H72B H 0.9063 0.1246 0.0120 0.087 Uiso 0.53(4) 1 calc PR A 1
H72C H 0.8546 0.0791 -0.0107 0.087 Uiso 0.53(4) 1 calc PR A 1
C73 C 0.7161(16) 0.2581(10) 0.0394(10) 0.075(5) Uani 0.53(4) 1 d PU A 1
H73A H 0.7576 0.2879 0.0260 0.113 Uiso 0.53(4) 1 calc PR A 1
H73B H 0.6556 0.2960 0.0720 0.113 Uiso 0.53(4) 1 calc PR A 1
H73C H 0.7036 0.2513 -0.0036 0.113 Uiso 0.53(4) 1 calc PR A 1
C72A C 0.8485(17) 0.0912(16) 0.0363(11) 0.058(4) Uani 0.47(4) 1 d PU A 2
H72D H 0.8411 0.0923 -0.0111 0.087 Uiso 0.47(4) 1 calc PR A 2
H72E H 0.8567 0.0318 0.0625 0.087 Uiso 0.47(4) 1 calc PR A 2
H72F H 0.9046 0.0995 0.0310 0.087 Uiso 0.47(4) 1 calc PR A 2
C73A C 0.7387(15) 0.2555(8) 0.0232(11) 0.051(3) Uani 0.47(4) 1 d PU A 2
H73D H 0.7934 0.2687 0.0059 0.076 Uiso 0.47(4) 1 calc PR A 2
H73E H 0.6833 0.3076 0.0488 0.076 Uiso 0.47(4) 1 calc PR A 2
H73F H 0.7236 0.2460 -0.0175 0.076 Uiso 0.47(4) 1 calc PR A 2
C111 C 0.70074(19) 0.12472(18) 0.34756(12) 0.0533(5) Uani 1 1 d U . .
H11A H 0.6618 0.0959 0.3445 0.064 Uiso 0.557(5) 1 calc PR B 1
H11B H 0.6663 0.1010 0.3308 0.064 Uiso 0.443(5) 1 calc PR B 2
C112 C 0.6401(4) 0.2128(4) 0.3970(3) 0.0533(5) Uani 0.557(5) 1 d PU B 1
H11C H 0.6004 0.1979 0.4411 0.080 Uiso 0.557(5) 1 calc PR B 1
H11D H 0.5991 0.2664 0.3707 0.080 Uiso 0.557(5) 1 calc PR B 1
H11E H 0.6842 0.2272 0.4087 0.080 Uiso 0.557(5) 1 calc PR B 1
C113 C 0.7847(4) 0.0568(4) 0.3912(3) 0.0533(5) Uani 0.557(5) 1 d PU B 1
H11F H 0.7568 0.0306 0.4360 0.080 Uiso 0.557(5) 1 calc PR B 1
H11G H 0.8104 0.0930 0.4017 0.080 Uiso 0.557(5) 1 calc PR B 1
H11H H 0.8362 0.0067 0.3615 0.080 Uiso 0.557(5) 1 calc PR B 1
C11B C 0.7550(5) 0.0458(5) 0.3804(3) 0.0533(5) Uani 0.443(5) 1 d PU B 2
H11I H 0.7157 0.0340 0.4263 0.080 Uiso 0.443(5) 1 calc PR B 2
H11J H 0.8070 0.0514 0.3886 0.080 Uiso 0.443(5) 1 calc PR B 2
H11K H 0.7818 -0.0054 0.3502 0.080 Uiso 0.443(5) 1 calc PR B 2
C11A C 0.6234(5) 0.1894(5) 0.3906(3) 0.0533(5) Uani 0.443(5) 1 d PU B 2
H11L H 0.5716 0.2231 0.3665 0.080 Uiso 0.443(5) 1 calc PR B 2
H11M H 0.6411 0.2327 0.4007 0.080 Uiso 0.443(5) 1 calc PR B 2
H11N H 0.6020 0.1587 0.4356 0.080 Uiso 0.443(5) 1 calc PR B 2
C131 C 0.47097(18) 0.11211(16) 0.10811(12) 0.0464(5) Uani 1 1 d U . .
H131 H 0.5198 0.1309 0.1073 0.056 Uiso 1 1 calc R . .
C132 C 0.4138(3) 0.1779(2) 0.05429(15) 0.0704(8) Uani 1 1 d U . .
H13A H 0.3712 0.1562 0.0493 0.106 Uiso 1 1 calc R . .
H13B H 0.4580 0.1794 0.0078 0.106 Uiso 1 1 calc R . .
H13C H 0.3760 0.2401 0.0715 0.106 Uiso 1 1 calc R . .
C133 C 0.5244(2) 0.0127(2) 0.08496(14) 0.0650(7) Uani 1 1 d U . .
H13D H 0.5681 -0.0270 0.1152 0.098 Uiso 1 1 calc R . .
H13E H 0.5609 0.0117 0.0349 0.098 Uiso 1 1 calc R . .
H13F H 0.4783 -0.0099 0.0900 0.098 Uiso 1 1 calc R . .
C171 C 0.43690(18) 0.07331(17) 0.37553(11) 0.0477(5) Uani 1 1 d U . .
H171 H 0.4886 0.0926 0.3607 0.057 Uiso 1 1 calc R . .
C172 C 0.3636(3) 0.1245(2) 0.44195(14) 0.0756(9) Uani 1 1 d U . .
H17A H 0.3288 0.1903 0.4281 0.113 Uiso 1 1 calc R . .
H17B H 0.3968 0.1170 0.4774 0.113 Uiso 1 1 calc R . .
H17C H 0.3184 0.0988 0.4626 0.113 Uiso 1 1 calc R . .
C173 C 0.4822(2) -0.0312(2) 0.39454(16) 0.0706(8) Uani 1 1 d U . .
H17D H 0.4327 -0.0517 0.4096 0.106 Uiso 1 1 calc R . .
H17E H 0.5124 -0.0454 0.4336 0.106 Uiso 1 1 calc R . .
H17F H 0.5305 -0.0632 0.3526 0.106 Uiso 1 1 calc R . .
C201 C -0.09160(15) 0.75529(14) 0.35922(10) 0.0374(4) Uani 1 1 d U . .
H201 H -0.0630 0.6865 0.3617 0.045 Uiso 1 1 calc R . .
C202 C -0.0498(2) 0.77929(17) 0.40573(13) 0.0541(6) Uani 1 1 d U . .
H20A H 0.0189 0.7575 0.3845 0.081 Uiso 1 1 calc R . .
H20B H -0.0601 0.7494 0.4539 0.081 Uiso 1 1 calc R . .
H20C H -0.0813 0.8464 0.4086 0.081 Uiso 1 1 calc R . .
C203 C -0.19921(19) 0.7924(2) 0.38985(13) 0.0612(7) Uani 1 1 d U . .
H20D H -0.2296 0.8600 0.3884 0.092 Uiso 1 1 calc R . .
H20E H -0.2124 0.7676 0.4395 0.092 Uiso 1 1 calc R . .
H20F H -0.2248 0.7737 0.3614 0.092 Uiso 1 1 calc R . .
C251 C -0.07226(15) 0.74000(14) 0.10036(10) 0.0351(4) Uani 1 1 d U . .
H251 H -0.0694 0.6785 0.1205 0.042 Uiso 1 1 calc R . .
C252 C -0.17030(18) 0.80218(18) 0.08461(13) 0.0502(6) Uani 1 1 d U . .
H25A H -0.2206 0.8075 0.1287 0.075 Uiso 1 1 calc R . .
H25B H -0.1773 0.7752 0.0488 0.075 Uiso 1 1 calc R . .
H25C H -0.1756 0.8636 0.0663 0.075 Uiso 1 1 calc R . .
C253 C 0.00612(19) 0.7254(2) 0.03082(12) 0.0556(6) Uani 1 1 d U . .
H25D H -0.0010 0.7854 0.0066 0.083 Uiso 1 1 calc R . .
H25E H 0.0009 0.6907 -0.0003 0.083 Uiso 1 1 calc R . .
H25F H 0.0687 0.6906 0.0415 0.083 Uiso 1 1 calc R . .
C271 C 0.01938(14) 0.40456(15) 0.15633(11) 0.0382(5) Uani 1 1 d U . .
H271 H 0.0374 0.4534 0.1567 0.046 Uiso 1 1 calc R . .
C272 C -0.06478(16) 0.44940(19) 0.12199(12) 0.0519(6) Uani 1 1 d U . .
H27A H -0.0830 0.4028 0.1193 0.078 Uiso 1 1 calc R . .
H27B H -0.0461 0.4754 0.0737 0.078 Uiso 1 1 calc R . .
H27C H -0.1191 0.4987 0.1510 0.078 Uiso 1 1 calc R . .
C273 C 0.10517(17) 0.3301(2) 0.10922(15) 0.0619(7) Uani 1 1 d U . .
H27D H 0.1584 0.2996 0.1319 0.093 Uiso 1 1 calc R . .
H27E H 0.1244 0.3588 0.0623 0.093 Uiso 1 1 calc R . .
H27F H 0.0876 0.2845 0.1032 0.093 Uiso 1 1 calc R . .
C311 C -0.13635(16) 0.46842(16) 0.41860(11) 0.0415(5) Uani 1 1 d U . .
H31A H -0.1745 0.5334 0.4011 0.050 Uiso 0.32(3) 1 calc PR C 1
H31B H -0.1753 0.5296 0.3960 0.050 Uiso 0.68(3) 1 calc PR C 2
C312 C -0.0470(16) 0.4564(16) 0.4474(9) 0.0494(14) Uani 0.32(3) 1 d PU C 1
H31C H -0.0173 0.3941 0.4700 0.074 Uiso 0.32(3) 1 calc PR C 1
H31D H -0.0718 0.5020 0.4823 0.074 Uiso 0.32(3) 1 calc PR C 1
H31E H 0.0007 0.4660 0.4069 0.074 Uiso 0.32(3) 1 calc PR C 1
C313 C -0.2011(15) 0.4290(14) 0.4794(11) 0.044(3) Uani 0.32(3) 1 d PU C 1
H31F H -0.2363 0.4136 0.4575 0.067 Uiso 0.32(3) 1 calc PR C 1
H31G H -0.2463 0.4759 0.5138 0.067 Uiso 0.32(3) 1 calc PR C 1
H31H H -0.1602 0.3735 0.5043 0.067 Uiso 0.32(3) 1 calc PR C 1
C31A C -0.0703(8) 0.4828(9) 0.4435(4) 0.0494(14) Uani 0.68(3) 1 d PU C 2
H31I H -0.0296 0.4249 0.4664 0.074 Uiso 0.68(3) 1 calc PR C 2
H31J H -0.1070 0.5305 0.4781 0.074 Uiso 0.68(3) 1 calc PR C 2
H31K H -0.0303 0.5026 0.4027 0.074 Uiso 0.68(3) 1 calc PR C 2
C31B C -0.2060(9) 0.4511(10) 0.4835(5) 0.0494(14) Uani 0.68(3) 1 d PU C 2
H31L H -0.2509 0.4417 0.4681 0.074 Uiso 0.68(3) 1 calc PR C 2
H31M H -0.2412 0.5044 0.5128 0.074 Uiso 0.68(3) 1 calc PR C 2
H31N H -0.1709 0.3959 0.5118 0.074 Uiso 0.68(3) 1 calc PR C 2
C351 C 0.62988(15) 0.61451(16) 0.12430(12) 0.0418(5) Uani 1 1 d U . .
H351 H 0.5622 0.6569 0.1224 0.050 Uiso 1 1 calc R . .
C352 C 0.6711(2) 0.5410(2) 0.07167(14) 0.0636(7) Uani 1 1 d U . .
H35A H 0.7399 0.5041 0.0668 0.095 Uiso 1 1 calc R . .
H35B H 0.6596 0.5709 0.0250 0.095 Uiso 1 1 calc R . .
H35C H 0.6401 0.5008 0.0894 0.095 Uiso 1 1 calc R . .
C353 C 0.68447(18) 0.67226(18) 0.10109(13) 0.0517(6) Uani 1 1 d U . .
H35D H 0.6519 0.7247 0.1310 0.077 Uiso 1 1 calc R . .
H35E H 0.6866 0.6951 0.0509 0.077 Uiso 1 1 calc R . .
H35F H 0.7497 0.6338 0.1066 0.077 Uiso 1 1 calc R . .
C391 C 0.51132(14) 0.66572(14) 0.39019(11) 0.0368(4) Uani 1 1 d U . .
H391 H 0.4597 0.7220 0.3724 0.044 Uiso 1 1 calc R . .
C392 C 0.4636(2) 0.62164(19) 0.45518(13) 0.0548(6) Uani 1 1 d U . .
H39A H 0.4321 0.5950 0.4397 0.082 Uiso 1 1 calc R . .
H39B H 0.4161 0.6687 0.4888 0.082 Uiso 1 1 calc R . .
H39C H 0.5121 0.5729 0.4787 0.082 Uiso 1 1 calc R . .
C393 C 0.57112(19) 0.69678(18) 0.41243(15) 0.0544(6) Uani 1 1 d U . .
H39D H 0.6220 0.6429 0.4306 0.082 Uiso 1 1 calc R . .
H39E H 0.5302 0.7401 0.4500 0.082 Uiso 1 1 calc R . .
H39F H 0.5995 0.7272 0.3710 0.082 Uiso 1 1 calc R . .
C411 C 0.23148(16) 0.85252(17) 0.38756(12) 0.0450(5) Uani 1 1 d U . .
H41A H 0.3020 0.8128 0.3720 0.054 Uiso 0.233(11) 1 calc PR D 1
H41B H 0.2929 0.7986 0.3673 0.054 Uiso 0.767(11) 1 calc PR D 2
C412 C 0.2046(16) 0.9350(12) 0.4409(9) 0.0632(14) Uani 0.233(11) 1 d PU D 1
H41C H 0.1354 0.9668 0.4611 0.095 Uiso 0.233(11) 1 calc PR D 1
H41D H 0.2264 0.9798 0.4124 0.095 Uiso 0.233(11) 1 calc PR D 1
H41E H 0.2367 0.9057 0.4797 0.095 Uiso 0.233(11) 1 calc PR D 1
C413 C 0.188(4) 0.804(3) 0.431(2) 0.059(6) Uani 0.233(11) 1 d PU D 1
H41F H 0.2164 0.7749 0.4718 0.088 Uiso 0.233(11) 1 calc PR D 1
H41G H 0.1949 0.7566 0.4050 0.088 Uiso 0.233(11) 1 calc PR D 1
H41H H 0.1196 0.8458 0.4489 0.088 Uiso 0.233(11) 1 calc PR D 1
C41A C 0.2578(5) 0.9045(4) 0.4208(3) 0.0632(14) Uani 0.767(11) 1 d PU D 2
H41I H 0.2000 0.9581 0.4424 0.095 Uiso 0.767(11) 1 calc PR D 2
H41J H 0.3007 0.9254 0.3842 0.095 Uiso 0.767(11) 1 calc PR D 2
H41K H 0.2900 0.8645 0.4578 0.095 Uiso 0.767(11) 1 calc PR D 2
C41B C 0.1692(12) 0.8104(12) 0.4433(8) 0.074(3) Uani 0.767(11) 1 d PU D 2
H41L H 0.2050 0.7673 0.4776 0.111 Uiso 0.767(11) 1 calc PR D 2
H41M H 0.1531 0.7775 0.4186 0.111 Uiso 0.767(11) 1 calc PR D 2
H41N H 0.1104 0.8600 0.4688 0.111 Uiso 0.767(11) 1 calc PR D 2
C451 C 0.27890(17) 0.95976(14) 0.12342(12) 0.0427(5) Uani 1 1 d U . .
H451 H 0.3370 0.9586 0.1293 0.051 Uiso 1 1 calc R . .
C452 C 0.2337(2) 1.04586(18) 0.07467(15) 0.0612(7) Uani 1 1 d U . .
H45A H 0.1810 1.0451 0.0633 0.092 Uiso 1 1 calc R . .
H45B H 0.2820 1.0459 0.0304 0.092 Uiso 1 1 calc R . .
H45C H 0.2093 1.1015 0.0993 0.092 Uiso 1 1 calc R . .
C453 C 0.3118(2) 0.87270(18) 0.08680(14) 0.0632(7) Uani 1 1 d U . .
H45D H 0.3509 0.8182 0.1135 0.095 Uiso 1 1 calc R . .
H45E H 0.3495 0.8764 0.0378 0.095 Uiso 1 1 calc R . .
H45F H 0.2558 0.8679 0.0858 0.095 Uiso 1 1 calc R . .
B1 B 0.56896(14) 0.16082(14) 0.22440(11) 0.0255(4) Uani 1 1 d U . .
B2 B -0.02725(13) 0.57419(13) 0.25855(10) 0.0221(4) Uani 1 1 d U . .
B3 B 0.40034(14) 0.74878(14) 0.24175(11) 0.0260(4) Uani 1 1 d U . .
N1 N -0.08446(10) 0.52785(10) 0.27099(7) 0.0220(3) Uani 1 1 d U . .
N2 N 0.54201(10) 0.08971(10) 0.22999(8) 0.0250(3) Uani 1 1 d U . .
N3 N -0.09352(9) 0.66988(10) 0.24843(7) 0.0223(3) Uani 1 1 d U . .
N4 N 0.35138(10) 0.84749(10) 0.24423(8) 0.0271(3) Uani 1 1 d U . .
N5 N 0.67028(10) 0.11038(10) 0.21591(8) 0.0276(3) Uani 1 1 d U . .
N6 N 0.49533(10) 0.72426(10) 0.24410(8) 0.0270(3) Uani 1 1 d U . .
Ga1 Ga 0.486964(14) 0.302879(13) 0.227887(12) 0.03055(5) Uani 1 1 d U . .
Ga2 Ga 0.118280(13) 0.514814(13) 0.252297(11) 0.02717(5) Uani 1 1 d U . .
Ga3 Ga 0.342871(14) 0.664302(13) 0.237905(12) 0.02876(5) Uani 1 1 d U . .
La La 0.316839(7) 0.495810(7) 0.236507(6) 0.02614(4) Uani 1 1 d U . .


_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
C01 Ga1 2.102(2) . ?
C02 Ga1 2.114(2) . ?
C03 Ga1 2.0120(19) . ?
C04 Ga2 2.1118(19) . ?
C05 Ga2 2.110(2) . ?
C06 Ga2 2.011(2) . ?
C07 Ga3 2.109(2) . ?
C08 Ga3 2.100(2) . ?
C09 Ga3 2.0139(19) . ?
C3 C4 1.340(3) . ?
C3 N2 1.399(2) . ?
C4 N5 1.397(2) . ?
C6 C7 1.397(3) . ?
C6 C11 1.402(3) . ?
C6 N5 1.434(2) . ?
C7 C8 1.397(3) . ?
C7 C71 1.522(3) . ?
C8 C9 1.368(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.391(3) . ?
C11 C111 1.519(3) . ?
C12 C13 1.399(3) . ?
C12 C17 1.402(3) . ?
C12 N2 1.436(2) . ?
C13 C14 1.399(3) . ?
C13 C131 1.514(3) . ?
C14 C15 1.363(4) . ?
C15 C16 1.372(4) . ?
C16 C17 1.394(3) . ?
C17 C171 1.512(3) . ?
C18 C19 1.339(3) . ?
C18 N1 1.403(2) . ?
C19 N3 1.400(2) . ?
C20 C25 1.399(2) . ?
C20 C21 1.406(2) . ?
C20 N3 1.431(2) . ?
C21 C22 1.392(3) . ?
C21 C201 1.520(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.372(3) . ?
C24 C25 1.397(3) . ?
C25 C251 1.520(3) . ?
C26 C31 1.404(3) . ?
C26 C27 1.404(3) . ?
C26 N1 1.437(2) . ?
C27 C28 1.399(3) . ?
C27 C271 1.513(3) . ?
C28 C29 1.373(4) . ?
C29 C30 1.370(4) . ?
C30 C31 1.401(3) . ?
C31 C311 1.516(3) . ?
C32 C33 1.335(3) . ?
C32 N4 1.406(2) . ?
C33 N6 1.399(2) . ?
C34 C35 1.401(3) . ?
C34 C39 1.403(3) . ?
C34 N6 1.438(2) . ?
C35 C36 1.394(3) . ?
C35 C351 1.519(3) . ?
C36 C37 1.369(3) . ?
C37 C38 1.378(3) . ?
C38 C39 1.400(3) . ?
C39 C391 1.518(3) . ?
C40 C45 1.401(3) . ?
C40 C41 1.403(3) . ?
C40 N4 1.439(2) . ?
C41 C42 1.397(3) . ?
C41 C411 1.523(3) . ?
C42 C43 1.375(4) . ?
C43 C44 1.371(4) . ?
C44 C45 1.401(3) . ?
C45 C451 1.512(3) . ?
C71 C72A 1.45(2) . ?
C71 C73 1.487(15) . ?
C71 C73A 1.579(14) . ?
C71 C72 1.59(2) . ?
C111 C11B 1.345(7) . ?
C111 C11A 1.368(7) . ?
C111 C112 1.631(6) . ?
C111 C113 1.666(6) . ?
C131 C133 1.537(4) . ?
C131 C132 1.537(3) . ?
C171 C173 1.534(4) . ?
C171 C172 1.540(3) . ?
C201 C203 1.525(3) . ?
C201 C202 1.530(3) . ?
C251 C253 1.527(3) . ?
C251 C252 1.535(3) . ?
C271 C272 1.531(3) . ?
C271 C273 1.531(3) . ?
C311 C31A 1.473(8) . ?
C311 C31B 1.513(10) . ?
C311 C313 1.601(16) . ?
C311 C312 1.667(19) . ?
C351 C352 1.524(3) . ?
C351 C353 1.539(3) . ?
C391 C392 1.529(3) . ?
C391 C393 1.531(3) . ?
C411 C413 1.34(3) . ?
C411 C41A 1.478(5) . ?
C411 C41B 1.559(10) . ?
C411 C412 1.711(17) . ?
C451 C453 1.534(3) . ?
C451 C452 1.538(3) . ?
B1 N2 1.435(2) . ?
B1 N5 1.435(2) . ?
B1 Ga1 2.076(2) . ?
B2 N1 1.434(2) . ?
B2 N3 1.440(2) . ?
B2 Ga2 2.0871(19) . ?
B3 N4 1.437(2) . ?
B3 N6 1.439(2) . ?
B3 Ga3 2.081(2) . ?
Ga1 La 3.0577(3) . ?
Ga2 La 3.0759(2) . ?
Ga3 La 3.0559(3) . ?

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
C4 C3 N2 109.40(16) . . ?
C3 C4 N5 108.52(16) . . ?
C7 C6 C11 121.50(16) . . ?
C7 C6 N5 119.36(16) . . ?
C11 C6 N5 119.08(16) . . ?
C6 C7 C8 117.76(18) . . ?
C6 C7 C71 122.50(17) . . ?
C8 C7 C71 119.74(18) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 120.37(18) . . ?
C9 C10 C11 120.99(18) . . ?
C10 C11 C6 118.11(18) . . ?
C10 C11 C111 120.53(19) . . ?
C6 C11 C111 121.36(18) . . ?
C13 C12 C17 121.47(17) . . ?
C13 C12 N2 119.52(16) . . ?
C17 C12 N2 118.99(16) . . ?
C12 C13 C14 117.74(19) . . ?
C12 C13 C131 121.21(17) . . ?
C14 C13 C131 120.94(19) . . ?
C15 C14 C13 121.4(2) . . ?
C14 C15 C16 120.20(19) . . ?
C15 C16 C17 121.3(2) . . ?
C16 C17 C12 117.82(19) . . ?
C16 C17 C171 120.86(19) . . ?
C12 C17 C171 121.28(17) . . ?
C19 C18 N1 108.87(15) . . ?
C18 C19 N3 109.16(15) . . ?
C25 C20 C21 122.03(16) . . ?
C25 C20 N3 118.80(15) . . ?
C21 C20 N3 119.15(15) . . ?
C22 C21 C20 117.52(17) . . ?
C22 C21 C201 121.91(17) . . ?
C20 C21 C201 120.54(16) . . ?
C23 C22 C21 121.31(18) . . ?
C24 C23 C22 120.12(18) . . ?
C23 C24 C25 121.30(18) . . ?
C24 C25 C20 117.68(17) . . ?
C24 C25 C251 120.58(17) . . ?
C20 C25 C251 121.71(16) . . ?
C31 C26 C27 122.32(17) . . ?
C31 C26 N1 118.26(16) . . ?
C27 C26 N1 119.42(16) . . ?
C28 C27 C26 117.31(19) . . ?
C28 C27 C271 121.61(19) . . ?
C26 C27 C271 121.08(17) . . ?
C29 C28 C27 121.1(2) . . ?
C30 C29 C28 121.0(2) . . ?
C29 C30 C31 120.9(2) . . ?
C30 C31 C26 117.41(19) . . ?
C30 C31 C311 121.31(19) . . ?
C26 C31 C311 121.22(17) . . ?
C33 C32 N4 108.59(16) . . ?
C32 C33 N6 109.91(16) . . ?
C35 C34 C39 122.04(16) . . ?
C35 C34 N6 119.62(17) . . ?
C39 C34 N6 118.29(16) . . ?
C36 C35 C34 117.21(18) . . ?
C36 C35 C351 121.82(19) . . ?
C34 C35 C351 120.89(17) . . ?
C37 C36 C35 121.99(19) . . ?
C36 C37 C38 120.05(18) . . ?
C37 C38 C39 121.0(2) . . ?
C38 C39 C34 117.68(18) . . ?
C38 C39 C391 119.97(18) . . ?
C34 C39 C391 122.30(16) . . ?
C45 C40 C41 121.74(18) . . ?
C45 C40 N4 119.72(18) . . ?
C41 C40 N4 118.53(16) . . ?
C42 C41 C40 118.4(2) . . ?
C42 C41 C411 120.1(2) . . ?
C40 C41 C411 121.48(18) . . ?
C43 C42 C41 120.3(2) . . ?
C44 C43 C42 120.6(2) . . ?
C43 C44 C45 121.6(2) . . ?
C44 C45 C40 117.2(2) . . ?
C44 C45 C451 121.69(19) . . ?
C40 C45 C451 121.08(18) . . ?
C72A C71 C73 121.0(10) . . ?
C72A C71 C7 111.5(7) . . ?
C73 C71 C7 109.9(6) . . ?
C72A C71 C73A 107.4(10) . . ?
C7 C71 C73A 114.3(6) . . ?
C73 C71 C72 115.8(11) . . ?
C7 C71 C72 108.4(7) . . ?
C73A C71 C72 101.6(11) . . ?
C11B C111 C11A 116.7(4) . . ?
C11B C111 C11 117.6(3) . . ?
C11A C111 C11 119.6(4) . . ?
C11B C111 C112 114.2(4) . . ?
C11 C111 C112 107.9(3) . . ?
C11A C111 C113 110.7(4) . . ?
C11 C111 C113 107.8(2) . . ?
C112 C111 C113 99.8(3) . . ?
C13 C131 C133 109.92(18) . . ?
C13 C131 C132 113.5(2) . . ?
C133 C131 C132 110.1(2) . . ?
C17 C171 C173 110.15(19) . . ?
C17 C171 C172 112.8(2) . . ?
C173 C171 C172 109.8(2) . . ?
C21 C201 C203 110.52(18) . . ?
C21 C201 C202 114.02(18) . . ?
C203 C201 C202 110.05(19) . . ?
C25 C251 C253 112.82(18) . . ?
C25 C251 C252 110.37(17) . . ?
C253 C251 C252 109.64(18) . . ?
C27 C271 C272 111.28(17) . . ?
C27 C271 C273 114.2(2) . . ?
C272 C271 C273 109.18(18) . . ?
C31A C311 C31B 108.1(5) . . ?
C31A C311 C31 113.6(4) . . ?
C31B C311 C31 118.0(5) . . ?
C31A C311 C313 114.6(8) . . ?
C31 C311 C313 105.3(8) . . ?
C31B C311 C312 106.5(7) . . ?
C31 C311 C312 103.7(8) . . ?
C313 C311 C312 110.0(12) . . ?
C35 C351 C352 114.2(2) . . ?
C35 C351 C353 109.58(17) . . ?
C352 C351 C353 110.1(2) . . ?
C39 C391 C392 113.03(18) . . ?
C39 C391 C393 110.43(17) . . ?
C392 C391 C393 109.84(19) . . ?
C413 C411 C41A 118(2) . . ?
C413 C411 C41 116(2) . . ?
C41A C411 C41 112.1(2) . . ?
C41A C411 C41B 112.7(8) . . ?
C41 C411 C41B 114.3(7) . . ?
C413 C411 C412 102(2) . . ?
C41 C411 C412 104.2(6) . . ?
C41B C411 C412 95.0(10) . . ?
C45 C451 C453 111.22(19) . . ?
C45 C451 C452 113.2(2) . . ?
C453 C451 C452 109.5(2) . . ?
N2 B1 N5 103.17(15) . . ?
N2 B1 Ga1 130.65(13) . . ?
N5 B1 Ga1 126.18(13) . . ?
N1 B2 N3 103.18(14) . . ?
N1 B2 Ga2 127.68(13) . . ?
N3 B2 Ga2 129.08(13) . . ?
N4 B3 N6 103.62(15) . . ?
N4 B3 Ga3 126.86(13) . . ?
N6 B3 Ga3 129.51(13) . . ?
C18 N1 B2 109.49(14) . . ?
C18 N1 C26 120.91(14) . . ?
B2 N1 C26 129.52(14) . . ?
C3 N2 B1 109.16(14) . . ?
C3 N2 C12 122.97(14) . . ?
B1 N2 C12 127.82(14) . . ?
C19 N3 C20 122.07(14) . . ?
C19 N3 B2 109.29(14) . . ?
C20 N3 B2 128.34(14) . . ?
C32 N4 B3 109.19(14) . . ?
C32 N4 C40 122.54(15) . . ?
B3 N4 C40 127.31(15) . . ?
C4 N5 C6 122.67(14) . . ?
C4 N5 B1 109.75(15) . . ?
C6 N5 B1 127.46(15) . . ?
C33 N6 C34 123.10(14) . . ?
C33 N6 B3 108.68(15) . . ?
C34 N6 B3 126.60(14) . . ?
C03 Ga1 B1 117.72(8) . . ?
C03 Ga1 C01 104.24(9) . . ?
B1 Ga1 C01 109.53(8) . . ?
C03 Ga1 C02 103.94(9) . . ?
B1 Ga1 C02 110.88(8) . . ?
C01 Ga1 C02 110.16(8) . . ?
C03 Ga1 La 80.43(6) . . ?
B1 Ga1 La 161.86(5) . . ?
C01 Ga1 La 62.71(5) . . ?
C02 Ga1 La 61.17(6) . . ?
C06 Ga2 B2 117.28(8) . . ?
C06 Ga2 C05 106.01(10) . . ?
B2 Ga2 C05 107.79(7) . . ?
C06 Ga2 C04 103.18(9) . . ?
B2 Ga2 C04 112.62(7) . . ?
C05 Ga2 C04 109.61(8) . . ?
C06 Ga2 La 81.86(6) . . ?
B2 Ga2 La 160.79(5) . . ?
C05 Ga2 La 62.20(5) . . ?
C04 Ga2 La 60.75(5) . . ?
C09 Ga3 B3 117.13(8) . . ?
C09 Ga3 C08 106.81(9) . . ?
B3 Ga3 C08 107.70(8) . . ?
C09 Ga3 C07 101.24(9) . . ?
B3 Ga3 C07 113.62(8) . . ?
C08 Ga3 C07 110.01(8) . . ?
C09 Ga3 La 79.72(6) . . ?
B3 Ga3 La 163.00(5) . . ?
C08 Ga3 La 62.41(5) . . ?
C07 Ga3 La 61.76(5) . . ?
Ga3 La Ga1 120.317(7) . . ?
Ga3 La Ga2 120.982(6) . . ?
Ga1 La Ga2 118.611(7) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 949224'
