#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307608
loop_
_publ_author_name
'Hongping Zhu'
'Eugene Y.-X. Chen'
_publ_section_title
;
Tripodal Amido Boron and Aluminum Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1481
_journal_page_last               1487
_journal_paper_doi               10.1021/ic0620889
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C32 H48 Al N3 O Si3'
_chemical_formula_weight         601.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.799(2)
_cell_angle_beta                 101.923(2)
_cell_angle_gamma                118.783(2)
_cell_formula_units_Z            4
_cell_length_a                   14.7157(6)
_cell_length_b                   14.7551(6)
_cell_length_c                   18.0703(8)
_cell_measurement_reflns_used    8613
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3335.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            127598
_diffrn_reflns_theta_full        35.04
_diffrn_reflns_theta_max         35.04
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.9304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         29278
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+1.0862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                21949
_reflns_number_total             29278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620889si20061101_052151_4.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3335.1(2)
_cod_database_code               4307608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.61669(2) 0.34647(2) 0.280957(18) 0.01678(6) Uani 1 1 d . . .
Si1 Si 0.47082(2) 0.17802(2) 0.158506(17) 0.01962(6) Uani 1 1 d . A .
Si2 Si 0.55935(2) 0.41297(3) 0.135310(18) 0.01957(6) Uani 1 1 d . . .
Si3 Si 0.71461(2) 0.32127(3) 0.164949(18) 0.02098(6) Uani 1 1 d . A .
N1 N 0.52675(7) 0.20425(7) 0.25672(5) 0.01868(16) Uani 1 1 d . A .
N2 N 0.55365(7) 0.41607(7) 0.23019(5) 0.01953(16) Uani 1 1 d . . .
N3 N 0.74350(7) 0.38501(7) 0.25516(5) 0.02037(16) Uani 1 1 d . A .
C1 C 0.57315(8) 0.29325(9) 0.12074(6) 0.01983(18) Uani 1 1 d . A .
H1A H 0.5583 0.2740 0.0645 0.024 Uiso 1 1 calc R . .
C2 C 0.45054(11) 0.05263(10) 0.11229(7) 0.0297(2) Uani 1 1 d . . .
H2A H 0.4415 0.0538 0.0571 0.045 Uiso 1 1 calc R A .
H2B H 0.3866 -0.0062 0.1224 0.045 Uiso 1 1 calc R . .
H2C H 0.5130 0.0448 0.1333 0.045 Uiso 1 1 calc R . .
C3 C 0.33373(9) 0.16389(10) 0.13555(7) 0.0269(2) Uani 1 1 d . . .
H3A H 0.3085 0.1585 0.0802 0.040 Uiso 1 1 calc R A .
H3B H 0.3367 0.2250 0.1605 0.040 Uiso 1 1 calc R . .
H3C H 0.2845 0.1008 0.1539 0.040 Uiso 1 1 calc R . .
C4 C 0.43626(10) 0.40247(11) 0.07088(7) 0.0274(2) Uani 1 1 d . . .
H4A H 0.4307 0.4642 0.0834 0.041 Uiso 1 1 calc R . .
H4B H 0.3731 0.3397 0.0779 0.041 Uiso 1 1 calc R . .
H4C H 0.4406 0.3980 0.0177 0.041 Uiso 1 1 calc R . .
C5 C 0.67199(10) 0.53474(10) 0.11467(8) 0.0272(2) Uani 1 1 d . . .
H5A H 0.6561 0.5919 0.1169 0.041 Uiso 1 1 calc R . .
H5B H 0.6804 0.5228 0.0636 0.041 Uiso 1 1 calc R . .
H5C H 0.7383 0.5531 0.1527 0.041 Uiso 1 1 calc R . .
C6 C 0.81090(10) 0.39900(11) 0.10643(8) 0.0304(2) Uani 1 1 d . . .
H6A H 0.7947 0.3558 0.0587 0.046 Uiso 1 1 calc R A .
H6B H 0.8841 0.4213 0.1352 0.046 Uiso 1 1 calc R . .
H6C H 0.8042 0.4605 0.0949 0.046 Uiso 1 1 calc R . .
C7 C 0.72434(10) 0.19941(10) 0.17134(8) 0.0292(2) Uani 1 1 d . . .
H7A H 0.6951 0.1582 0.1208 0.044 Uiso 1 1 calc R A .
H7B H 0.6835 0.1583 0.2069 0.044 Uiso 1 1 calc R . .
H7C H 0.7994 0.2180 0.1897 0.044 Uiso 1 1 calc R . .
C11 C 0.52386(8) 0.12756(8) 0.30290(6) 0.01686(16) Uani 1 1 d . . .
C12 C 0.61349(8) 0.14484(8) 0.35999(6) 0.01986(18) Uani 1 1 d . . .
H12A H 0.6780 0.2095 0.3670 0.024 Uiso 1 1 calc R . .
C13 C 0.60997(9) 0.06937(9) 0.40649(6) 0.02171(19) Uani 1 1 d . . .
H13A H 0.6721 0.0841 0.4447 0.026 Uiso 1 1 calc R A .
C14 C 0.51783(9) -0.02726(8) 0.39857(7) 0.02191(19) Uani 1 1 d . . .
C15 C 0.42865(9) -0.04497(9) 0.34192(7) 0.0241(2) Uani 1 1 d . . .
H15A H 0.3646 -0.1100 0.3349 0.029 Uiso 1 1 calc R A .
C16 C 0.43107(8) 0.03004(8) 0.29552(7) 0.02175(19) Uani 1 1 d . . .
H16A H 0.3685 0.0151 0.2578 0.026 Uiso 1 1 calc R . .
C17 C 0.51532(12) -0.10914(10) 0.44840(8) 0.0314(3) Uani 1 1 d . . .
H17A H 0.4426 -0.1526 0.4547 0.047 Uiso 1 1 calc R A .
H17B H 0.5644 -0.0751 0.4985 0.047 Uiso 1 1 calc R . .
H17C H 0.5373 -0.1529 0.4245 0.047 Uiso 1 1 calc R . .
C21 C 0.50075(8) 0.46400(8) 0.25680(6) 0.01751(17) Uani 1 1 d . . .
C22 C 0.53696(9) 0.57079(9) 0.25525(7) 0.0234(2) Uani 1 1 d . . .
H22A H 0.6002 0.6124 0.2387 0.028 Uiso 1 1 calc R . .
C23 C 0.48212(10) 0.61710(9) 0.27748(7) 0.0267(2) Uani 1 1 d . . .
H23A H 0.5085 0.6896 0.2756 0.032 Uiso 1 1 calc R A .
C24 C 0.38932(10) 0.55919(10) 0.30242(7) 0.0250(2) Uani 1 1 d . . .
C25 C 0.35412(9) 0.45335(9) 0.30559(7) 0.0240(2) Uani 1 1 d . . .
H25A H 0.2916 0.4123 0.3231 0.029 Uiso 1 1 calc R A .
C26 C 0.40893(8) 0.40654(8) 0.28352(6) 0.02041(18) Uani 1 1 d . . .
H26A H 0.3834 0.3344 0.2867 0.024 Uiso 1 1 calc R . .
C27 C 0.32719(12) 0.60899(13) 0.32241(9) 0.0375(3) Uani 1 1 d . . .
H27A H 0.3138 0.6459 0.2806 0.056 Uiso 1 1 calc R A .
H27B H 0.3686 0.6585 0.3692 0.056 Uiso 1 1 calc R . .
H27C H 0.2589 0.5548 0.3304 0.056 Uiso 1 1 calc R . .
C31 C 0.84882(18) 0.45088(15) 0.29724(11) 0.0161(3) Uani 0.85 1 d PU A 1
C32 C 0.89360(14) 0.42399(16) 0.36279(11) 0.0283(3) Uani 0.85 1 d PU A 1
H32A H 0.8521 0.3585 0.3788 0.034 Uiso 0.85 1 calc PR A 1
C33 C 0.99747(15) 0.49023(16) 0.40562(11) 0.0333(4) Uani 0.85 1 d PU A 1
H33A H 1.0249 0.4682 0.4496 0.040 Uiso 0.85 1 calc PR A 1
C34 C 1.0621(2) 0.5875(3) 0.38594(15) 0.0246(3) Uani 0.85 1 d PU A 1
C35 C 1.02001(11) 0.61382(11) 0.31835(9) 0.0271(3) Uani 0.85 1 d PU A 1
H35A H 1.0629 0.6784 0.3017 0.032 Uiso 0.85 1 calc PR A 1
C36 C 0.91707(11) 0.54778(10) 0.27504(8) 0.0241(2) Uani 0.85 1 d PU A 1
H36A H 0.8915 0.5680 0.2292 0.029 Uiso 0.85 1 calc PR A 1
C37 C 1.17182(13) 0.6641(2) 0.43616(16) 0.0385(8) Uani 0.85 1 d PU A 1
H37A H 1.2190 0.7055 0.4041 0.058 Uiso 0.85 1 calc PR A 1
H37B H 1.2021 0.6256 0.4656 0.058 Uiso 0.85 1 calc PR A 1
H37C H 1.1650 0.7106 0.4711 0.058 Uiso 0.85 1 calc PR A 1
C31A C 0.8592(18) 0.4625(19) 0.3033(15) 0.060(4) Uani 0.15 1 d PU A 2
C32A C 0.9172(13) 0.4271(12) 0.3377(12) 0.068(4) Uani 0.15 1 d PU A 2
H32B H 0.8902 0.3541 0.3366 0.082 Uiso 0.15 1 calc PR A 2
C33A C 1.0235(12) 0.4995(13) 0.3778(12) 0.073(4) Uani 0.15 1 d PU A 2
H33B H 1.0705 0.4752 0.4008 0.088 Uiso 0.15 1 calc PR A 2
C34A C 1.054(2) 0.592(2) 0.3828(19) 0.066(4) Uani 0.15 1 d PU A 2
C35A C 0.9824(11) 0.6244(11) 0.3759(11) 0.075(3) Uani 0.15 1 d PU A 2
H35B H 1.0035 0.6930 0.3969 0.089 Uiso 0.15 1 calc PR A 2
C36A C 0.8761(11) 0.5566(10) 0.3375(11) 0.072(3) Uani 0.15 1 d PU A 2
H36B H 0.8206 0.5729 0.3348 0.086 Uiso 0.15 1 calc PR A 2
C37A C 1.1677(2) 0.6605(8) 0.4282(3) 0.031(3) Uani 0.15 1 d PU A 2
H37D H 1.1755 0.6411 0.4799 0.047 Uiso 0.15 1 calc PR A 2
H37E H 1.1846 0.7336 0.4311 0.047 Uiso 0.15 1 calc PR A 2
H37F H 1.2166 0.6516 0.4034 0.047 Uiso 0.15 1 calc PR A 2
O1 O 0.6366(2) 0.3837(2) 0.38526(16) 0.0197(6) Uani 0.70 1 d PRDU A 1
C41 C 0.6976(2) 0.4965(2) 0.41790(19) 0.0305(8) Uani 0.70 1 d PRDU A 1
H41A H 0.7756 0.5230 0.4292 0.037 Uiso 0.70 1 calc PR A 1
H41B H 0.6799 0.5389 0.3819 0.037 Uiso 0.70 1 calc PR A 1
C42 C 0.66326(18) 0.50006(17) 0.48905(11) 0.0300(4) Uani 0.70 1 d PDU A 1
H42A H 0.6652 0.5670 0.5000 0.036 Uiso 0.70 1 calc PR A 1
H42B H 0.7094 0.4909 0.5331 0.036 Uiso 0.70 1 calc PR A 1
C43 C 0.5456(4) 0.4061(4) 0.4714(3) 0.0332(7) Uani 0.70 1 d PDU A 1
H43A H 0.5223 0.3834 0.5187 0.040 Uiso 0.70 1 calc PR A 1
H43B H 0.4946 0.4233 0.4387 0.040 Uiso 0.70 1 calc PR A 1
C44 C 0.5584(4) 0.3252(4) 0.4296(3) 0.0231(7) Uani 0.70 1 d PDU A 1
H44A H 0.5848 0.2888 0.4661 0.028 Uiso 0.70 1 calc PR A 1
H44B H 0.4894 0.2730 0.3954 0.028 Uiso 0.70 1 calc PR A 1
O2 O 0.1273(3) 0.0074(2) 0.88163(15) 0.0160(3) Uani 0.85 1 d PDU B 1
C91 C 0.0802(4) 0.0075(3) 0.9453(2) 0.0196(4) Uani 0.85 1 d PDU B 1
H91A H 0.0036 -0.0142 0.9266 0.023 Uiso 0.85 1 calc PR B 1
H91B H 0.1176 0.0778 0.9750 0.023 Uiso 0.85 1 calc PR B 1
C92 C 0.0938(3) -0.0711(3) 0.9944(2) 0.0250(5) Uani 0.85 1 d PDU B 1
H92A H 0.1372 -0.0365 1.0466 0.030 Uiso 0.85 1 calc PR B 1
H92B H 0.0233 -0.1285 0.9980 0.030 Uiso 0.85 1 calc PR B 1
C93 C 0.15074(13) -0.11315(12) 0.95448(8) 0.0207(2) Uani 0.85 1 d PDU B 1
H93A H 0.2040 -0.1225 0.9921 0.025 Uiso 0.85 1 calc PR B 1
H93B H 0.0990 -0.1807 0.9223 0.025 Uiso 0.85 1 calc PR B 1
C94 C 0.20465(17) -0.02947(16) 0.90614(12) 0.0219(4) Uani 0.85 1 d PDU B 1
H94A H 0.2741 0.0277 0.9364 0.026 Uiso 0.85 1 calc PR B 1
H94B H 0.2165 -0.0586 0.8617 0.026 Uiso 0.85 1 calc PR B 1
O2A O 0.1225(19) 0.0020(18) 0.8772(11) 0.030(3) Uani 0.15 1 d PDU B 2
C91A C 0.089(3) 0.014(2) 0.9489(15) 0.032(3) Uani 0.15 1 d PDU B 2
H91C H 0.1409 0.0813 0.9805 0.038 Uiso 0.15 1 calc PR B 2
H91D H 0.0174 0.0084 0.9360 0.038 Uiso 0.15 1 calc PR B 2
C92A C 0.085(2) -0.074(2) 0.9894(17) 0.033(3) Uani 0.15 1 d PDU B 2
H92C H 0.0185 -0.1401 0.9677 0.040 Uiso 0.15 1 calc PR B 2
H92D H 0.0923 -0.0597 1.0446 0.040 Uiso 0.15 1 calc PR B 2
C93A C 0.1869(9) -0.0753(11) 0.9738(6) 0.0367(19) Uani 0.15 1 d PDU B 2
H93C H 0.2536 -0.0206 1.0087 0.044 Uiso 0.15 1 calc PR B 2
H93D H 0.1818 -0.1441 0.9800 0.044 Uiso 0.15 1 calc PR B 2
C94A C 0.1836(12) -0.0544(12) 0.8933(8) 0.031(2) Uani 0.15 1 d PDU B 2
H94C H 0.2569 -0.0112 0.8864 0.037 Uiso 0.15 1 calc PR B 2
H94D H 0.1478 -0.1206 0.8584 0.037 Uiso 0.15 1 calc PR B 2
O1A O 0.6380(6) 0.3841(7) 0.3822(5) 0.0273(17) Uani 0.30 1 d PDU A 2
C41A C 0.7011(7) 0.4932(7) 0.4130(5) 0.0306(18) Uani 0.30 1 d PDU A 2
H41C H 0.7135 0.5377 0.3715 0.037 Uiso 0.30 1 calc PR A 2
H41D H 0.7710 0.5087 0.4458 0.037 Uiso 0.30 1 calc PR A 2
C42A C 0.6337(6) 0.5113(5) 0.4599(5) 0.0577(16) Uani 0.30 1 d PDU A 2
H42C H 0.6798 0.5567 0.5085 0.069 Uiso 0.30 1 calc PR A 2
H42D H 0.5959 0.5448 0.4310 0.069 Uiso 0.30 1 calc PR A 2
C43A C 0.5580(10) 0.4096(10) 0.4744(7) 0.041(2) Uani 0.30 1 d PDU A 2
H43C H 0.4854 0.4010 0.4612 0.049 Uiso 0.30 1 calc PR A 2
H43D H 0.5760 0.4038 0.5294 0.049 Uiso 0.30 1 calc PR A 2
C44A C 0.5594(11) 0.3243(10) 0.4283(8) 0.036(2) Uani 0.30 1 d PDU A 2
H44C H 0.5835 0.2837 0.4619 0.043 Uiso 0.30 1 calc PR A 2
H44D H 0.4878 0.2764 0.3951 0.043 Uiso 0.30 1 calc PR A 2
Al2 Al 0.07289(2) 0.00302(2) 0.777912(17) 0.01577(6) Uani 1 1 d . . .
Si6 Si 0.14293(2) 0.10244(2) 0.647965(16) 0.01858(6) Uani 1 1 d . B .
Si7 Si -0.09589(2) 0.00239(2) 0.662221(17) 0.01914(6) Uani 1 1 d . B .
Si8 Si 0.00051(2) -0.14094(2) 0.638175(17) 0.02060(6) Uani 1 1 d . . .
N6 N 0.18820(7) 0.08261(7) 0.73923(5) 0.01775(15) Uani 1 1 d . B .
N7 N -0.02638(7) 0.04718(7) 0.75819(5) 0.01812(15) Uani 1 1 d . B .
N8 N 0.00874(7) -0.13388(7) 0.73540(5) 0.01954(16) Uani 1 1 d . B .
C51 C 0.00239(8) -0.01425(8) 0.61721(6) 0.01995(18) Uani 1 1 d . B .
H51A H -0.0224 -0.0193 0.5607 0.024 Uiso 1 1 calc R . .
C52 C 0.22897(9) 0.11071(10) 0.58212(6) 0.0253(2) Uani 1 1 d . . .
H52A H 0.2008 0.1247 0.5322 0.038 Uiso 1 1 calc R B .
H52B H 0.2288 0.0445 0.5762 0.038 Uiso 1 1 calc R . .
H52C H 0.3022 0.1673 0.6035 0.038 Uiso 1 1 calc R . .
C53 C 0.14642(10) 0.23129(9) 0.65050(7) 0.0269(2) Uani 1 1 d . . .
H53A H 0.1094 0.2365 0.6004 0.040 Uiso 1 1 calc R B .
H53B H 0.2209 0.2879 0.6632 0.040 Uiso 1 1 calc R . .
H53C H 0.1109 0.2367 0.6892 0.040 Uiso 1 1 calc R . .
C54 C -0.22730(9) -0.12045(10) 0.65250(7) 0.0264(2) Uani 1 1 d . . .
H54A H -0.2597 -0.1489 0.5985 0.040 Uiso 1 1 calc R B .
H54B H -0.2753 -0.1047 0.6734 0.040 Uiso 1 1 calc R . .
H54C H -0.2155 -0.1718 0.6805 0.040 Uiso 1 1 calc R . .
C55 C -0.13158(10) 0.09604(10) 0.61324(7) 0.0272(2) Uani 1 1 d . . .
H55A H -0.1543 0.0746 0.5580 0.041 Uiso 1 1 calc R B .
H55B H -0.0691 0.1663 0.6250 0.041 Uiso 1 1 calc R . .
H55C H -0.1900 0.0962 0.6312 0.041 Uiso 1 1 calc R . .
C56 C 0.11043(11) -0.15498(10) 0.61232(8) 0.0292(2) Uani 1 1 d . B .
H56A H 0.0995 -0.2249 0.6198 0.044 Uiso 1 1 calc R . .
H56B H 0.1794 -0.1025 0.6449 0.044 Uiso 1 1 calc R . .
H56C H 0.1098 -0.1450 0.5588 0.044 Uiso 1 1 calc R . .
C57 C -0.12428(10) -0.25917(10) 0.58281(7) 0.0287(2) Uani 1 1 d . B .
H57A H -0.1212 -0.3221 0.5956 0.043 Uiso 1 1 calc R . .
H57B H -0.1301 -0.2556 0.5280 0.043 Uiso 1 1 calc R . .
H57C H -0.1867 -0.2615 0.5959 0.043 Uiso 1 1 calc R . .
C61 C 0.29673(8) 0.12541(8) 0.77875(6) 0.01617(16) Uani 1 1 d . . .
C62 C 0.36363(8) 0.09343(8) 0.75635(6) 0.01988(18) Uani 1 1 d . B .
H62A H 0.3373 0.0455 0.7113 0.024 Uiso 1 1 calc R . .
C63 C 0.46787(9) 0.13048(9) 0.79879(7) 0.02218(19) Uani 1 1 d . . .
H63A H 0.5112 0.1071 0.7822 0.027 Uiso 1 1 calc R B .
C64 C 0.51022(8) 0.20121(9) 0.86512(6) 0.02123(19) Uani 1 1 d . B .
C65 C 0.44495(9) 0.23538(9) 0.88659(6) 0.02172(19) Uani 1 1 d . . .
H65A H 0.4722 0.2847 0.9309 0.026 Uiso 1 1 calc R B .
C66 C 0.34059(8) 0.19870(8) 0.84432(6) 0.01888(18) Uani 1 1 d . B .
H66A H 0.2982 0.2238 0.8602 0.023 Uiso 1 1 calc R . .
C67 C 0.62205(10) 0.23833(11) 0.91214(8) 0.0316(3) Uani 1 1 d . . .
H67A H 0.6497 0.3068 0.9410 0.047 Uiso 1 1 calc R B .
H67B H 0.6682 0.2439 0.8784 0.047 Uiso 1 1 calc R . .
H67C H 0.6210 0.1884 0.9477 0.047 Uiso 1 1 calc R . .
C71 C -0.03268(8) 0.12219(8) 0.80219(6) 0.01678(16) Uani 1 1 d . . .
C72 C 0.05786(8) 0.20206(8) 0.85373(6) 0.01883(18) Uani 1 1 d . B .
H72A H 0.1253 0.2064 0.8580 0.023 Uiso 1 1 calc R . .
C73 C 0.05119(8) 0.27480(8) 0.89861(6) 0.02063(18) Uani 1 1 d . . .
H73A H 0.1141 0.3270 0.9333 0.025 Uiso 1 1 calc R B .
C74 C -0.04562(9) 0.27328(9) 0.89418(7) 0.02125(19) Uani 1 1 d . B .
C75 C -0.13543(9) 0.19507(9) 0.84231(7) 0.0232(2) Uani 1 1 d . . .
H75A H -0.2024 0.1922 0.8372 0.028 Uiso 1 1 calc R B .
C76 C -0.12964(8) 0.12128(9) 0.79790(6) 0.02156(19) Uani 1 1 d . B .
H76A H -0.1929 0.0688 0.7637 0.026 Uiso 1 1 calc R . .
C77 C -0.05190(11) 0.35220(10) 0.94385(8) 0.0308(3) Uani 1 1 d . . .
H77A H -0.0187 0.3541 0.9972 0.046 Uiso 1 1 calc R B .
H77B H -0.1270 0.3324 0.9387 0.046 Uiso 1 1 calc R . .
H77C H -0.0141 0.4213 0.9279 0.046 Uiso 1 1 calc R . .
C81 C -0.04381(8) -0.22084(8) 0.77295(6) 0.01829(17) Uani 1 1 d . . .
C82 C -0.03643(9) -0.31155(9) 0.76440(7) 0.02224(19) Uani 1 1 d . B .
H82A H 0.0042 -0.3161 0.7314 0.027 Uiso 1 1 calc R . .
C83 C -0.08802(9) -0.39520(9) 0.80370(7) 0.0256(2) Uani 1 1 d . . .
H83A H -0.0818 -0.4558 0.7967 0.031 Uiso 1 1 calc R B .
C84 C -0.14842(9) -0.39219(9) 0.85295(7) 0.0256(2) Uani 1 1 d . B .
C85 C -0.15545(9) -0.30216(9) 0.86159(7) 0.0237(2) Uani 1 1 d . . .
H85A H -0.1953 -0.2976 0.8953 0.028 Uiso 1 1 calc R B .
C86 C -0.10566(8) -0.21874(9) 0.82218(6) 0.02049(18) Uani 1 1 d . B .
H86A H -0.1135 -0.1591 0.8286 0.025 Uiso 1 1 calc R . .
C87 C -0.20956(11) -0.48505(11) 0.89188(9) 0.0357(3) Uani 1 1 d . . .
H87A H -0.2096 -0.4607 0.9426 0.053 Uiso 1 1 calc R B .
H87B H -0.1754 -0.5283 0.8970 0.053 Uiso 1 1 calc R . .
H87C H -0.2833 -0.5263 0.8613 0.053 Uiso 1 1 calc R . .
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Al1 N2 105.9(3) . . ?
O1A Al1 N3 111.5(2) . . ?
N2 Al1 N3 109.30(4) . . ?
O1A Al1 N1 109.5(3) . . ?
N2 Al1 N1 110.15(4) . . ?
N3 Al1 N1 110.38(4) . . ?
O1A Al1 O1 0.8(4) . . ?
N2 Al1 O1 105.87(10) . . ?
N3 Al1 O1 112.21(10) . . ?
N1 Al1 O1 108.83(10) . . ?
O1A Al1 Si3 144.8(3) . . ?
N2 Al1 Si3 98.46(3) . . ?
N3 Al1 Si3 34.79(3) . . ?
N1 Al1 Si3 84.58(3) . . ?
O1 Al1 Si3 145.43(9) . . ?
O1A Al1 Si1 141.1(3) . . ?
N2 Al1 Si1 83.64(3) . . ?
N3 Al1 Si1 99.93(3) . . ?
N1 Al1 Si1 34.92(3) . . ?
O1 Al1 Si1 140.28(9) . . ?
Si3 Al1 Si1 65.682(12) . . ?
N1 Si1 C2 114.37(5) . . ?
N1 Si1 C3 111.47(5) . . ?
C2 Si1 C3 104.42(6) . . ?
N1 Si1 C1 102.92(5) . . ?
C2 Si1 C1 109.95(6) . . ?
C3 Si1 C1 114.01(5) . . ?
N1 Si1 Al1 37.25(3) . . ?
C2 Si1 Al1 140.75(4) . . ?
C3 Si1 Al1 111.61(4) . . ?
C1 Si1 Al1 69.04(3) . . ?
N2 Si2 C4 111.49(5) . . ?
N2 Si2 C5 113.47(5) . . ?
C4 Si2 C5 104.29(6) . . ?
N2 Si2 C1 101.58(5) . . ?
C4 Si2 C1 113.09(6) . . ?
C5 Si2 C1 113.24(5) . . ?
N3 Si3 C7 110.86(5) . . ?
N3 Si3 C6 113.81(6) . . ?
C7 Si3 C6 104.21(6) . . ?
N3 Si3 C1 103.28(5) . . ?
C7 Si3 C1 112.55(5) . . ?
C6 Si3 C1 112.40(5) . . ?
N3 Si3 Al1 37.14(3) . . ?
C7 Si3 Al1 110.33(5) . . ?
C6 Si3 Al1 141.46(5) . . ?
C1 Si3 Al1 69.36(3) . . ?
C11 N1 Si1 123.72(7) . . ?
C11 N1 Al1 126.53(7) . . ?
Si1 N1 Al1 107.83(5) . . ?
C21 N2 Si2 120.11(7) . . ?
C21 N2 Al1 129.60(7) . . ?
Si2 N2 Al1 110.22(5) . . ?
C31 N3 C31A 2.9(10) . . ?
C31 N3 Si3 122.06(10) . . ?
C31A N3 Si3 124.2(10) . . ?
C31 N3 Al1 129.85(10) . . ?
C31A N3 Al1 127.7(10) . . ?
Si3 N3 Al1 108.07(5) . . ?
Si2 C1 Si1 111.23(5) . . ?
Si2 C1 Si3 111.39(6) . . ?
Si1 C1 Si3 111.38(5) . . ?
N1 C11 C12 121.62(9) . . ?
N1 C11 C16 122.11(9) . . ?
C12 C11 C16 116.26(10) . . ?
C13 C12 C11 121.54(10) . . ?
C12 C13 C14 121.82(10) . . ?
C13 C14 C15 116.92(10) . . ?
C13 C14 C17 121.43(11) . . ?
C15 C14 C17 121.65(11) . . ?
C16 C15 C14 121.74(10) . . ?
C15 C16 C11 121.71(10) . . ?
C26 C21 C22 117.27(10) . . ?
C26 C21 N2 121.61(9) . . ?
C22 C21 N2 121.10(9) . . ?
C23 C22 C21 121.34(11) . . ?
C22 C23 C24 121.25(11) . . ?
C23 C24 C25 117.69(10) . . ?
C23 C24 C27 120.79(12) . . ?
C25 C24 C27 121.48(12) . . ?
C24 C25 C26 121.30(11) . . ?
C25 C26 C21 121.13(10) . . ?
C32 C31 N3 121.84(16) . . ?
C32 C31 C36 115.80(17) . . ?
N3 C31 C36 122.35(16) . . ?
C31 C32 C33 121.97(17) . . ?
C34 C33 C32 122.04(18) . . ?
C33 C34 C35 116.7(2) . . ?
C33 C34 C37 122.3(2) . . ?
C35 C34 C37 121.0(3) . . ?
C36 C35 C34 121.50(18) . . ?
C35 C36 C31 121.89(15) . . ?
C32A C31A C36A 116(2) . . ?
C32A C31A N3 119.6(19) . . ?
C36A C31A N3 116.8(18) . . ?
C31A C32A C33A 118.1(17) . . ?
C34A C33A C32A 120.1(19) . . ?
C33A C34A C35A 119(2) . . ?
C33A C34A C37A 115(2) . . ?
C35A C34A C37A 121(2) . . ?
C34A C35A C36A 119.4(18) . . ?
C35A C36A C31A 113.7(15) . . ?
C44 O1 C41 109.2(3) . . ?
C44 O1 Al1 124.0(2) . . ?
C41 O1 Al1 119.48(16) . . ?
C42 C41 O1 104.8(2) . . ?
C41 C42 C43 103.6(2) . . ?
C44 C43 C42 100.3(4) . . ?
O1 C44 C43 105.2(4) . . ?
C91 O2 C94 107.8(2) . . ?
C91 O2 Al2 128.5(3) . . ?
C94 O2 Al2 120.04(19) . . ?
O2 C91 C92 105.3(2) . . ?
C93 C92 C91 106.0(2) . . ?
C94 C93 C92 103.54(17) . . ?
O2 C94 C93 103.10(18) . . ?
C94A O2A C91A 107.7(14) . . ?
C94A O2A Al2 115.1(13) . . ?
C91A O2A Al2 133.7(17) . . ?
C92A C91A O2A 104.5(16) . . ?
C91A C92A C93A 100.8(15) . . ?
C94A C93A C92A 103.6(12) . . ?
O2A C94A C93A 106.3(11) . . ?
C41A O1A C44A 111.0(8) . . ?
C41A O1A Al1 119.1(5) . . ?
C44A O1A Al1 123.7(8) . . ?
O1A C41A C42A 104.6(5) . . ?
C43A C42A C41A 106.1(7) . . ?
C42A C43A C44A 111.0(8) . . ?
O1A C44A C43A 102.7(9) . . ?
O2A Al2 N6 107.5(8) . . ?
O2A Al2 N8 104.3(7) . . ?
N6 Al2 N8 109.58(4) . . ?
O2A Al2 N7 114.6(6) . . ?
N6 Al2 N7 111.70(4) . . ?
N8 Al2 N7 108.81(4) . . ?
O2A Al2 O2 2.2(9) . . ?
N6 Al2 O2 106.19(11) . . ?
N8 Al2 O2 106.46(10) . . ?
N7 Al2 O2 113.91(10) . . ?
O2A Al2 Si6 141.4(8) . . ?
N6 Al2 Si6 34.53(3) . . ?
N8 Al2 Si6 98.73(3) . . ?
N7 Al2 Si6 85.79(3) . . ?
O2 Al2 Si6 139.79(10) . . ?
O2A Al2 Si7 146.8(7) . . ?
N6 Al2 Si7 100.28(3) . . ?
N8 Al2 Si7 82.56(3) . . ?
N7 Al2 Si7 35.39(3) . . ?
O2 Al2 Si7 146.76(10) . . ?
Si6 Al2 Si7 66.204(11) . . ?
N6 Si6 C52 113.44(5) . . ?
N6 Si6 C53 110.10(5) . . ?
C52 Si6 C53 104.61(6) . . ?
N6 Si6 C51 102.47(5) . . ?
C52 Si6 C51 112.89(5) . . ?
C53 Si6 C51 113.58(5) . . ?
N6 Si6 Al2 36.76(3) . . ?
C52 Si6 Al2 141.11(4) . . ?
C53 Si6 Al2 109.71(4) . . ?
C51 Si6 Al2 69.06(3) . . ?
N7 Si7 C55 113.74(5) . . ?
N7 Si7 C54 111.31(5) . . ?
C55 Si7 C54 104.76(6) . . ?
N7 Si7 C51 103.23(4) . . ?
C55 Si7 C51 109.87(5) . . ?
C54 Si7 C51 114.20(5) . . ?
N7 Si7 Al2 37.48(3) . . ?
C55 Si7 Al2 139.98(4) . . ?
C54 Si7 Al2 111.95(4) . . ?
C51 Si7 Al2 69.01(3) . . ?
N8 Si8 C56 113.30(6) . . ?
N8 Si8 C57 112.24(5) . . ?
C56 Si8 C57 103.54(6) . . ?
N8 Si8 C51 100.91(5) . . ?
C56 Si8 C51 114.53(5) . . ?
C57 Si8 C51 112.72(6) . . ?
C61 N6 Si6 125.56(7) . . ?
C61 N6 Al2 125.65(7) . . ?
Si6 N6 Al2 108.71(5) . . ?
C71 N7 Si7 122.74(7) . . ?
C71 N7 Al2 128.56(7) . . ?
Si7 N7 Al2 107.13(5) . . ?
C81 N8 Si8 124.13(7) . . ?
C81 N8 Al2 124.78(7) . . ?
Si8 N8 Al2 110.12(5) . . ?
Si8 C51 Si6 111.65(6) . . ?
Si8 C51 Si7 110.53(5) . . ?
Si6 C51 Si7 112.10(6) . . ?
C62 C61 C66 117.06(9) . . ?
C62 C61 N6 121.81(9) . . ?
C66 C61 N6 121.08(9) . . ?
C63 C62 C61 121.28(10) . . ?
C62 C63 C64 121.45(10) . . ?
C65 C64 C63 117.51(10) . . ?
C65 C64 C67 121.38(11) . . ?
C63 C64 C67 121.11(10) . . ?
C66 C65 C64 121.32(10) . . ?
C65 C66 C61 121.34(10) . . ?
N7 C71 C72 121.65(9) . . ?
N7 C71 C76 122.12(9) . . ?
C72 C71 C76 116.22(10) . . ?
C73 C72 C71 121.66(9) . . ?
C72 C73 C74 121.80(10) . . ?
C75 C74 C73 116.75(10) . . ?
C75 C74 C77 122.01(10) . . ?
C73 C74 C77 121.24(10) . . ?
C76 C75 C74 121.78(10) . . ?
C75 C76 C71 121.77(10) . . ?
C82 C81 C86 117.05(10) . . ?
C82 C81 N8 122.63(10) . . ?
C86 C81 N8 120.31(10) . . ?
C83 C82 C81 120.90(11) . . ?
C84 C83 C82 121.73(11) . . ?
C85 C84 C83 117.36(10) . . ?
C85 C84 C87 120.81(12) . . ?
C83 C84 C87 121.73(12) . . ?
C86 C85 C84 121.61(11) . . ?
C85 C86 C81 121.33(11) . . ?
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 O1A 1.822(8) . ?
Al1 N2 1.8300(9) . ?
Al1 N3 1.8352(10) . ?
Al1 N1 1.8458(9) . ?
Al1 O1 1.878(3) . ?
Al1 Si3 2.8899(5) . ?
Al1 Si1 2.9031(5) . ?
Si1 N1 1.7457(9) . ?
Si1 C2 1.8793(13) . ?
Si1 C3 1.8795(12) . ?
Si1 C1 1.9015(11) . ?
Si2 N2 1.7349(10) . ?
Si2 C4 1.8746(12) . ?
Si2 C5 1.8764(12) . ?
Si2 C1 1.8935(11) . ?
Si3 N3 1.7344(10) . ?
Si3 C7 1.8745(13) . ?
Si3 C6 1.8787(13) . ?
Si3 C1 1.9019(11) . ?
N1 C11 1.4047(13) . ?
N2 C21 1.4186(13) . ?
N3 C31 1.402(2) . ?
N3 C31A 1.57(2) . ?
C11 C12 1.4057(14) . ?
C11 C16 1.4072(14) . ?
C12 C13 1.3918(15) . ?
C13 C14 1.3944(16) . ?
C14 C15 1.3948(17) . ?
C14 C17 1.5076(16) . ?
C15 C16 1.3891(16) . ?
C21 C26 1.3984(14) . ?
C21 C22 1.4023(15) . ?
C22 C23 1.3916(17) . ?
C23 C24 1.3926(18) . ?
C24 C25 1.3950(17) . ?
C24 C27 1.5108(17) . ?
C25 C26 1.3958(16) . ?
C31 C32 1.392(3) . ?
C31 C36 1.419(2) . ?
C32 C33 1.394(2) . ?
C33 C34 1.390(4) . ?
C34 C35 1.400(3) . ?
C34 C37 1.522(3) . ?
C35 C36 1.3871(19) . ?
C31A C32A 1.27(3) . ?
C31A C36A 1.40(3) . ?
C32A C33A 1.42(2) . ?
C33A C34A 1.20(3) . ?
C34A C35A 1.35(3) . ?
C34A C37A 1.50(3) . ?
C35A C36A 1.397(18) . ?
O1 C44 1.468(5) . ?
O1 C41 1.4965(13) . ?
C41 C42 1.484(4) . ?
C42 C43 1.571(5) . ?
C43 C44 1.510(6) . ?
O2 C91 1.462(3) . ?
O2 C94 1.477(3) . ?
O2 Al2 1.867(3) . ?
C91 C92 1.533(3) . ?
C92 C93 1.532(4) . ?
C93 C94 1.513(3) . ?
O2A C94A 1.484(17) . ?
O2A C91A 1.517(18) . ?
O2A Al2 1.796(19) . ?
C91A C92A 1.475(19) . ?
C92A C93A 1.591(17) . ?
C93A C94A 1.488(15) . ?
O1A C41A 1.444(6) . ?
O1A C44A 1.500(12) . ?
C41A C42A 1.540(10) . ?
C42A C43A 1.443(13) . ?
C43A C44A 1.509(14) . ?
Al2 N6 1.8279(9) . ?
Al2 N8 1.8391(10) . ?
Al2 N7 1.8421(10) . ?
Al2 Si6 2.8928(4) . ?
Al2 Si7 2.8933(4) . ?
Si6 N6 1.7310(9) . ?
Si6 C52 1.8739(11) . ?
Si6 C53 1.8767(13) . ?
Si6 C51 1.9025(11) . ?
Si7 N7 1.7534(9) . ?
Si7 C55 1.8735(13) . ?
Si7 C54 1.8790(12) . ?
Si7 C51 1.9069(11) . ?
Si8 N8 1.7340(9) . ?
Si8 C56 1.8735(13) . ?
Si8 C57 1.8772(12) . ?
Si8 C51 1.9008(12) . ?
N6 C61 1.4156(13) . ?
N7 C71 1.4038(13) . ?
N8 C81 1.4109(14) . ?
C61 C62 1.4009(14) . ?
C61 C66 1.4023(14) . ?
C62 C63 1.3909(16) . ?
C63 C64 1.3945(16) . ?
C64 C65 1.3936(15) . ?
C64 C67 1.5071(16) . ?
C65 C66 1.3922(15) . ?
C71 C72 1.4057(14) . ?
C71 C76 1.4065(14) . ?
C72 C73 1.3892(15) . ?
C73 C74 1.3994(15) . ?
C74 C75 1.3951(16) . ?
C74 C77 1.5096(16) . ?
C75 C76 1.3892(16) . ?
C81 C82 1.4028(16) . ?
C81 C86 1.4078(15) . ?
C82 C83 1.3960(17) . ?
C83 C84 1.3956(18) . ?
C84 C85 1.3902(18) . ?
C84 C87 1.5110(17) . ?
C85 C86 1.3895(15) . ?
