#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:47:29 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126601.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_7126601
loop_
_publ_author_name
'Payne, Jack'
'McKeown, Paul'
'Kociok-Köhn, Gabriele'
'Jones, Matthew D.'
_publ_section_title
;
 Novel hybrid aluminium(iii)-catalen complexes as highly active catalysts
 for lactide polymerisation: towards industrial relevance.
;
_journal_issue                   52
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7163
_journal_page_last               7166
_journal_paper_doi               10.1039/d0cc02733b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C76 H106 Al2 N4 O6, 1.75(C7 H8)'
_chemical_formula_sum            'C88.25 H120 Al2 N4 O6'
_chemical_formula_weight         1386.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-14 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                111.216(7)
_cell_angle_beta                 103.321(6)
_cell_angle_gamma                97.899(6)
_cell_formula_units_Z            1
_cell_length_a                   10.1019(6)
_cell_length_b                   14.8501(12)
_cell_length_c                   15.5646(11)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.9400
_cell_measurement_theta_min      3.2810
_cell_volume                     2054.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13154
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        1.000
_diffrn_reflns_theta_max         68.569
_diffrn_reflns_theta_min         3.196
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       irregular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4567
_reflns_number_total             7395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02733b2.cif
_cod_data_source_block           Al1OBn2
_cod_depositor_comments
'Adding full bibliography for 7126600--7126604.cif.'
_cod_database_code               7126601
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.986
_oxdiff_exptl_absorpt_empirical_full_min 0.868
_oxdiff_exptl_absorpt_empirical_full_max 1.301
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.55236(9) 0.10096(7) 0.57829(6) 0.0303(2) Uani 1 1 d . . . . .
O1 O 0.4701(2) 0.19713(16) 0.64049(15) 0.0345(5) Uani 1 1 d . . . . .
N1 N 0.5204(3) 0.0452(2) 0.68160(18) 0.0319(5) Uani 1 1 d D . . . .
H1 H 0.452(4) -0.005(3) 0.645(3) 0.067(14) Uiso 1 1 d D . . . .
C1 C 0.4527(3) 0.2008(2) 0.7237(2) 0.0316(6) Uani 1 1 d . . . . .
O2 O 0.6131(2) 0.17119(17) 0.51338(15) 0.0361(5) Uani 1 1 d . . . . .
N2 N 0.7368(3) 0.1639(2) 0.68617(18) 0.0348(6) Uani 1 1 d . . . . .
C2 C 0.4125(3) 0.2801(2) 0.7866(2) 0.0365(7) Uani 1 1 d . . . . .
O3 O 0.3838(2) 0.01235(16) 0.48585(14) 0.0319(5) Uani 1 1 d . . . . .
C3 C 0.3970(3) 0.2740(3) 0.8714(2) 0.0395(7) Uani 1 1 d . . . . .
H3 H 0.370792 0.327375 0.914539 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4173(3) 0.1950(3) 0.8970(2) 0.0403(7) Uani 1 1 d . . . . .
C5 C 0.4574(3) 0.1181(3) 0.8344(2) 0.0368(7) Uani 1 1 d . . . . .
H5 H 0.473632 0.063411 0.849664 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4739(3) 0.1212(2) 0.7495(2) 0.0328(6) Uani 1 1 d . . . . .
C7 C 0.3848(4) 0.3678(3) 0.7613(2) 0.0437(8) Uani 1 1 d . . . . .
C8 C 0.5147(5) 0.4187(3) 0.7472(3) 0.0571(10) Uani 1 1 d . . . . .
H8A H 0.494641 0.473428 0.729343 0.086 Uiso 1 1 calc R U . . .
H8B H 0.540558 0.370318 0.695551 0.086 Uiso 1 1 calc R U . . .
H8C H 0.592384 0.445103 0.807454 0.086 Uiso 1 1 calc R U . . .
C9 C 0.2616(5) 0.3301(3) 0.6683(3) 0.0591(11) Uani 1 1 d . . . . .
H9A H 0.245766 0.385982 0.651170 0.089 Uiso 1 1 calc R U . . .
H9B H 0.176991 0.300424 0.678451 0.089 Uiso 1 1 calc R U . . .
H9C H 0.283379 0.279936 0.615671 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3459(5) 0.4456(3) 0.8406(3) 0.0609(11) Uani 1 1 d . . . . .
H10A H 0.421057 0.469297 0.901869 0.091 Uiso 1 1 calc R U . . .
H10B H 0.258413 0.415751 0.847500 0.091 Uiso 1 1 calc R U . . .
H10C H 0.333269 0.501771 0.823248 0.091 Uiso 1 1 calc R U . . .
C11 C 0.4004(5) 0.1958(3) 0.9926(3) 0.0618(11) Uani 1 1 d . . . . .
C12 C 0.348(3) 0.090(2) 0.986(2) 0.088(7) Uani 0.376(11) 1 d . U P A 1
H12A H 0.337472 0.094643 1.048944 0.133 Uiso 0.376(11) 1 calc R U P A 1
H12B H 0.415799 0.050504 0.970332 0.133 Uiso 0.376(11) 1 calc R U P A 1
H12C H 0.256964 0.057564 0.936267 0.133 Uiso 0.376(11) 1 calc R U P A 1
C13 C 0.5709(14) 0.2261(15) 1.0663(8) 0.080(5) Uani 0.376(11) 1 d . U P A 1
H13A H 0.622307 0.288603 1.069056 0.120 Uiso 0.376(11) 1 calc R U P A 1
H13B H 0.616628 0.172839 1.039953 0.120 Uiso 0.376(11) 1 calc R U P A 1
H13C H 0.570418 0.234124 1.131497 0.120 Uiso 0.376(11) 1 calc R U P A 1
C14 C 0.3378(18) 0.2673(12) 1.0453(10) 0.076(5) Uani 0.376(11) 1 d . U P A 1
H14A H 0.391590 0.334291 1.060694 0.113 Uiso 0.376(11) 1 calc R U P A 1
H14B H 0.337111 0.260266 1.105447 0.113 Uiso 0.376(11) 1 calc R U P A 1
H14C H 0.241327 0.257132 1.006456 0.113 Uiso 0.376(11) 1 calc R U P A 1
C12A C 0.4131(13) 0.1037(11) 1.0036(10) 0.069(3) Uani 0.624(11) 1 d . U P A 2
H12D H 0.508381 0.095326 1.006563 0.103 Uiso 0.624(11) 1 calc R U P A 2
H12E H 0.345487 0.047227 0.948271 0.103 Uiso 0.624(11) 1 calc R U P A 2
H12F H 0.394045 0.106598 1.063388 0.103 Uiso 0.624(11) 1 calc R U P A 2
C13A C 0.4865(13) 0.2881(8) 1.0740(5) 0.099(4) Uani 0.624(11) 1 d . U P A 2
H13D H 0.467738 0.290088 1.133628 0.149 Uiso 0.624(11) 1 calc R U P A 2
H13E H 0.463387 0.345394 1.062193 0.149 Uiso 0.624(11) 1 calc R U P A 2
H13F H 0.585905 0.290517 1.080626 0.149 Uiso 0.624(11) 1 calc R U P A 2
C14A C 0.2350(11) 0.1984(8) 0.9826(7) 0.085(3) Uani 0.624(11) 1 d . U P A 2
H14D H 0.173849 0.136275 0.930656 0.127 Uiso 0.624(11) 1 calc R U P A 2
H14E H 0.215862 0.254844 0.967474 0.127 Uiso 0.624(11) 1 calc R U P A 2
H14F H 0.216929 0.205799 1.043727 0.127 Uiso 0.624(11) 1 calc R U P A 2
C15 C 0.6548(3) 0.0281(3) 0.7261(2) 0.0371(7) Uani 1 1 d . . . . .
H15A H 0.676450 -0.028680 0.678528 0.044 Uiso 1 1 calc R U . . .
H15B H 0.649326 0.012449 0.782033 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7677(3) 0.1220(3) 0.7588(2) 0.0383(7) Uani 1 1 d . . . . .
H16A H 0.768901 0.170615 0.822605 0.046 Uiso 1 1 calc R U . . .
H16B H 0.860789 0.106509 0.765026 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8132(3) 0.2494(3) 0.7046(2) 0.0383(7) Uani 1 1 d . . . . .
H17 H 0.890402 0.279022 0.762135 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7906(3) 0.3036(3) 0.6443(2) 0.0384(7) Uani 1 1 d . . . . .
C19 C 0.8743(3) 0.4020(3) 0.6857(2) 0.0426(8) Uani 1 1 d . . . . .
H19 H 0.942847 0.425559 0.747148 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8587(4) 0.4644(3) 0.6388(3) 0.0454(8) Uani 1 1 d . . . . .
C21 C 0.7599(4) 0.4238(3) 0.5475(3) 0.0443(8) Uani 1 1 d . . . . .
H21 H 0.748813 0.465560 0.513631 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6764(4) 0.3275(3) 0.5022(2) 0.0408(7) Uani 1 1 d . . . . .
C23 C 0.6897(3) 0.2641(3) 0.5523(2) 0.0361(7) Uani 1 1 d . . . . .
C24 C 0.5714(4) 0.2902(3) 0.4006(3) 0.0498(9) Uani 1 1 d . . . . .
C25 C 0.5668(5) 0.3733(3) 0.3633(3) 0.0619(11) Uani 1 1 d . . . . .
H25A H 0.545375 0.430034 0.409790 0.093 Uiso 1 1 calc R U . . .
H25B H 0.494097 0.347925 0.300690 0.093 Uiso 1 1 calc R U . . .
H25C H 0.658086 0.394764 0.355873 0.093 Uiso 1 1 calc R U . . .
C26 C 0.4236(4) 0.2544(3) 0.4033(3) 0.0573(10) Uani 1 1 d . . . . .
H26A H 0.422944 0.202671 0.428460 0.086 Uiso 1 1 calc R U . . .
H26B H 0.357855 0.226939 0.337753 0.086 Uiso 1 1 calc R U . . .
H26C H 0.395447 0.310486 0.445331 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6146(5) 0.2064(3) 0.3293(3) 0.0594(11) Uani 1 1 d . . . . .
H27A H 0.703704 0.233271 0.322168 0.089 Uiso 1 1 calc R U . . .
H27B H 0.542085 0.177440 0.266295 0.089 Uiso 1 1 calc R U . . .
H27C H 0.625803 0.154756 0.353744 0.089 Uiso 1 1 calc R U . . .
C28 C 0.9392(4) 0.5738(3) 0.6862(3) 0.0558(10) Uani 1 1 d . . . . .
C29 C 0.8521(6) 0.6339(4) 0.7414(6) 0.114(3) Uani 1 1 d . . . . .
H29A H 0.839352 0.611400 0.791553 0.171 Uiso 1 1 calc R U . . .
H29B H 0.760279 0.624252 0.696592 0.171 Uiso 1 1 calc R U . . .
H29C H 0.900578 0.704661 0.771612 0.171 Uiso 1 1 calc R U . . .
C30 C 1.0806(5) 0.5899(4) 0.7561(4) 0.0830(16) Uani 1 1 d . . . . .
H30A H 1.067440 0.572712 0.809197 0.125 Uiso 1 1 calc R U . . .
H30B H 1.131218 0.659958 0.782155 0.125 Uiso 1 1 calc R U . . .
H30C H 1.134815 0.547587 0.722287 0.125 Uiso 1 1 calc R U . . .
C31 C 0.9626(8) 0.6145(4) 0.6127(5) 0.106(2) Uani 1 1 d . . . . .
H31A H 1.018158 0.683602 0.646689 0.159 Uiso 1 1 calc R U . . .
H31B H 0.871751 0.611994 0.571221 0.159 Uiso 1 1 calc R U . . .
H31C H 1.012783 0.574088 0.572953 0.159 Uiso 1 1 calc R U . . .
C32 C 0.2531(3) 0.0031(3) 0.5070(2) 0.0369(7) Uani 1 1 d . . . . .
H32A H 0.264983 0.055886 0.571212 0.044 Uiso 1 1 calc R U . . .
H32B H 0.228266 -0.061986 0.510732 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1343(3) 0.0105(2) 0.4337(2) 0.0338(7) Uani 1 1 d . . . . .
C34 C 0.1386(4) 0.0974(3) 0.4198(3) 0.0459(8) Uani 1 1 d . . . . .
H34 H 0.217547 0.152404 0.456272 0.055 Uiso 1 1 calc R U . . .
C35 C 0.0282(5) 0.1045(4) 0.3530(4) 0.0666(12) Uani 1 1 d . . . . .
H35 H 0.031200 0.164730 0.344212 0.080 Uiso 1 1 calc R U . . .
C36 C -0.0862(4) 0.0244(4) 0.2989(3) 0.0647(12) Uani 1 1 d . . . . .
H36 H -0.160837 0.029416 0.252276 0.078 Uiso 1 1 calc R U . . .
C37 C -0.0926(4) -0.0622(3) 0.3123(3) 0.0520(10) Uani 1 1 d . . . . .
H37 H -0.171246 -0.117298 0.275253 0.062 Uiso 1 1 calc R U . . .
C38 C 0.0170(3) -0.0683(3) 0.3804(2) 0.0423(8) Uani 1 1 d . . . . .
H38 H 0.011889 -0.127643 0.390860 0.051 Uiso 1 1 calc R U . . .
C41 C -0.0896(9) 0.4574(7) -0.0147(7) 0.076(4) Uani 0.5 1 d G . P B -1
C42 C -0.0922(8) 0.5522(7) -0.0108(6) 0.075(4) Uani 0.5 1 d G . P B -1
H42 H -0.179099 0.570143 -0.023013 0.091 Uiso 0.5 1 calc R U P B -1
C43 C 0.0323(14) 0.6206(7) 0.0111(7) 0.114(7) Uani 0.5 1 d G . P B -1
H43 H 0.030547 0.685329 0.013776 0.137 Uiso 0.5 1 calc R U P B -1
C44 C 0.1595(9) 0.5943(13) 0.0290(8) 0.109(8) Uani 0.5 1 d G . P B -1
H44 H 0.244607 0.641040 0.043942 0.131 Uiso 0.5 1 calc R U P B -1
C45 C 0.1621(8) 0.4995(15) 0.0251(6) 0.131(9) Uani 0.5 1 d G . P B -1
H45 H 0.249021 0.481564 0.037318 0.157 Uiso 0.5 1 calc R U P B -1
C46 C 0.0376(14) 0.4311(10) 0.0032(6) 0.090(7) Uani 0.5 1 d G . P B -1
H46 H 0.039375 0.366376 0.000529 0.108 Uiso 0.5 1 calc R U P B -1
C47 C -0.2221(16) 0.3818(11) -0.0367(13) 0.086(4) Uani 0.5 1 d . . P B -1
H47A H -0.198261 0.326900 -0.020601 0.129 Uiso 0.5 1 calc R U P B -1
H47B H -0.273912 0.356004 -0.105630 0.129 Uiso 0.5 1 calc R U P B -1
H47C H -0.280344 0.413401 0.001815 0.129 Uiso 0.5 1 calc R U P B -1
C51 C -0.082(2) 0.0667(17) 0.0058(19) 0.086(9) Uani 0.25 1 d DG U P C -2
C52 C -0.058(2) -0.004(2) -0.0730(12) 0.068(14) Uani 0.25 1 d G U P C -2
H52 H -0.106267 -0.013048 -0.136826 0.082 Uiso 0.25 1 calc R U P C -2
C53 C 0.036(2) -0.0606(15) -0.0584(12) 0.081(8) Uani 0.25 1 d G U P C -2
H53 H 0.052576 -0.108712 -0.112295 0.097 Uiso 0.25 1 calc R U P C -2
C54 C 0.107(2) -0.0469(18) 0.0349(16) 0.071(9) Uani 0.25 1 d G U P C -2
H54 H 0.171520 -0.085754 0.044906 0.085 Uiso 0.25 1 calc R U P C -2
C55 C 0.083(3) 0.024(2) 0.1138(10) 0.090(9) Uani 0.25 1 d G U P C -2
H55 H 0.131622 0.032868 0.177577 0.109 Uiso 0.25 1 calc R U P C -2
C56 C -0.011(3) 0.0804(15) 0.0992(15) 0.077(8) Uani 0.25 1 d G U P C -2
H56 H -0.027221 0.128533 0.153049 0.093 Uiso 0.25 1 calc R U P C -2
C57 C -0.169(3) 0.141(2) 0.008(2) 0.115(9) Uani 0.25 1 d D U P C -2
H57A H -0.181622 0.170117 0.072230 0.173 Uiso 0.25 1 calc R U P C -2
H57B H -0.260673 0.108268 -0.040884 0.173 Uiso 0.25 1 calc R U P C -2
H57C H -0.121252 0.194423 -0.005491 0.173 Uiso 0.25 1 calc R U P C -2
C61 C 0.954(5) 0.052(2) 0.025(3) 0.075(16) Uani 0.125 1 d DG U P D -3
C62 C 0.916(4) 0.004(3) -0.075(3) 0.045(12) Uani 0.125 1 d G U P D -3
H62 H 0.851803 0.024890 -0.114563 0.054 Uiso 0.125 1 calc R U P D -3
C63 C 0.972(4) -0.075(2) -0.1182(17) 0.055(10) Uani 0.125 1 d G U P D -3
H63 H 0.945804 -0.108336 -0.186657 0.066 Uiso 0.125 1 calc R U P D -3
C64 C 1.066(4) -0.106(2) -0.061(3) 0.062(10) Uani 0.125 1 d G U P D -3
H64 H 1.104037 -0.160191 -0.090100 0.074 Uiso 0.125 1 calc R U P D -3
C65 C 1.104(4) -0.058(4) 0.039(3) 0.13(4) Uani 0.125 1 d G U P D -3
H65 H 1.168268 -0.078821 0.078551 0.152 Uiso 0.125 1 calc R U P D -3
C66 C 1.048(5) 0.021(4) 0.0822(18) 0.06(2) Uani 0.125 1 d G U P D -3
H66 H 1.074270 0.054406 0.150646 0.075 Uiso 0.125 1 calc R U P D -3
C67 C 0.898(4) 0.127(2) 0.097(2) 0.063(9) Uani 0.125 1 d D U P D -3
H67A H 0.933286 0.127192 0.161583 0.094 Uiso 0.125 1 calc R U P D -3
H67B H 0.794905 0.107274 0.075932 0.094 Uiso 0.125 1 calc R U P D -3
H67C H 0.928963 0.193881 0.100493 0.094 Uiso 0.125 1 calc R U P D -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 92.95(10) . . ?
O2 Al1 O3 102.30(10) . . ?
O1 Al1 O3 96.02(10) . . ?
O2 Al1 O3 94.08(10) . 2_656 ?
O1 Al1 O3 171.63(11) . 2_656 ?
O3 Al1 O3 78.05(10) . 2_656 ?
O2 Al1 N2 90.30(11) . . ?
O1 Al1 N2 92.09(11) . . ?
O3 Al1 N2 164.59(12) . . ?
O3 Al1 N2 92.40(10) 2_656 . ?
O2 Al1 N1 166.54(11) . . ?
O1 Al1 N1 83.36(10) . . ?
O3 Al1 N1 90.98(10) . . ?
O3 Al1 N1 90.77(10) 2_656 . ?
N2 Al1 N1 76.95(11) . . ?
O2 Al1 Al1 100.53(8) . 2_656 ?
O1 Al1 Al1 134.89(9) . 2_656 ?
O3 Al1 Al1 39.14(6) . 2_656 ?
O3 Al1 Al1 38.90(6) 2_656 2_656 ?
N2 Al1 Al1 130.23(9) . 2_656 ?
N1 Al1 Al1 91.12(9) . 2_656 ?
C1 O1 Al1 117.27(19) . . ?
C6 N1 C15 113.6(2) . . ?
C6 N1 Al1 105.50(19) . . ?
C15 N1 Al1 107.35(19) . . ?
C6 N1 H1 110(3) . . ?
C15 N1 H1 119(3) . . ?
Al1 N1 H1 100(3) . . ?
O1 C1 C6 118.3(3) . . ?
O1 C1 C2 123.1(3) . . ?
C6 C1 C2 118.6(3) . . ?
C23 O2 Al1 126.5(2) . . ?
C17 N2 C16 118.1(3) . . ?
C17 N2 Al1 122.3(2) . . ?
C16 N2 Al1 118.2(2) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 C7 121.9(3) . . ?
C1 C2 C7 121.0(3) . . ?
C32 O3 Al1 122.59(18) . . ?
C32 O3 Al1 121.9(2) . 2_656 ?
Al1 O3 Al1 101.95(10) . 2_656 ?
C4 C3 C2 124.4(3) . . ?
C4 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C11 121.8(3) . . ?
C3 C4 C11 120.7(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 122.5(3) . . ?
C5 C6 N1 123.3(3) . . ?
C1 C6 N1 114.2(3) . . ?
C8 C7 C10 108.0(3) . . ?
C8 C7 C9 109.5(3) . . ?
C10 C7 C9 107.4(3) . . ?
C8 C7 C2 110.4(3) . . ?
C10 C7 C2 111.9(3) . . ?
C9 C7 C2 109.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12A C11 C13A 116.0(8) . . ?
C14 C11 C4 118.8(7) . . ?
C12A C11 C4 113.2(6) . . ?
C13A C11 C4 110.6(5) . . ?
C14 C11 C12 113.8(11) . . ?
C4 C11 C12 112.8(10) . . ?
C12A C11 C14A 104.9(6) . . ?
C13A C11 C14A 107.1(7) . . ?
C4 C11 C14A 103.8(4) . . ?
C14 C11 C13 104.6(9) . . ?
C4 C11 C13 103.8(5) . . ?
C12 C11 C13 100.4(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1 C15 C16 107.8(3) . . ?
N1 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
N1 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.5 . . ?
N2 C16 C15 108.0(3) . . ?
N2 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
N2 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C18 124.9(3) . . ?
N2 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C23 C18 C19 121.7(3) . . ?
C23 C18 C17 123.5(3) . . ?
C19 C18 C17 114.9(3) . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 116.3(3) . . ?
C19 C20 C28 122.0(4) . . ?
C21 C20 C28 121.6(4) . . ?
C22 C21 C20 125.2(3) . . ?
C22 C21 H21 117.4 . . ?
C20 C21 H21 117.4 . . ?
C21 C22 C23 118.3(3) . . ?
C21 C22 C24 120.8(3) . . ?
C23 C22 C24 120.9(3) . . ?
O2 C23 C18 121.3(3) . . ?
O2 C23 C22 121.5(3) . . ?
C18 C23 C22 117.2(3) . . ?
C26 C24 C27 111.0(4) . . ?
C26 C24 C22 109.7(3) . . ?
C27 C24 C22 109.5(3) . . ?
C26 C24 C25 107.1(3) . . ?
C27 C24 C25 107.6(3) . . ?
C22 C24 C25 112.1(3) . . ?
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 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C31 108.0(4) . . ?
C30 C28 C29 108.8(5) . . ?
C31 C28 C29 107.7(5) . . ?
C30 C28 C20 111.8(4) . . ?
C31 C28 C20 112.6(4) . . ?
C29 C28 C20 107.7(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C33 113.7(2) . . ?
O3 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
O3 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C38 118.7(3) . . ?
C34 C33 C32 120.2(3) . . ?
C38 C33 C32 121.0(3) . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.1(4) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C33 121.4(4) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 121.5(12) . . ?
C46 C41 C47 118.5(12) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C57 129(2) . . ?
C56 C51 C57 111(2) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C67 135(4) . . ?
C66 C61 C67 104(4) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.832(2) . ?
Al1 O1 1.834(2) . ?
Al1 O3 1.894(2) . ?
Al1 O3 1.903(2) 2_656 ?
Al1 N2 2.027(3) . ?
Al1 N1 2.122(3) . ?
Al1 Al1 2.9499(19) 2_656 ?
O1 C1 1.330(4) . ?
N1 C6 1.458(4) . ?
N1 C15 1.475(4) . ?
N1 H1 0.853(19) . ?
C1 C6 1.406(5) . ?
C1 C2 1.410(4) . ?
O2 C23 1.325(4) . ?
N2 C17 1.287(5) . ?
N2 C16 1.471(4) . ?
C2 C3 1.397(5) . ?
C2 C7 1.534(5) . ?
O3 C32 1.434(3) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 C11 1.533(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.524(6) . ?
C7 C10 1.525(5) . ?
C7 C9 1.533(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.412(13) . ?
C11 C12A 1.457(17) . ?
C11 C13A 1.466(10) . ?
C11 C12 1.55(3) . ?
C11 C14A 1.649(10) . ?
C11 C13 1.728(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 C16 1.512(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.441(5) . ?
C17 H17 0.9500 . ?
C18 C23 1.410(5) . ?
C18 C19 1.412(5) . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(5) . ?
C20 C28 1.529(5) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.425(5) . ?
C22 C24 1.537(5) . ?
C24 C26 1.529(5) . ?
C24 C27 1.532(6) . ?
C24 C25 1.544(5) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.511(6) . ?
C28 C31 1.521(7) . ?
C28 C29 1.523(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.500(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.379(5) . ?
C33 C38 1.387(5) . ?
C34 C35 1.384(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.506(17) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.504(18) . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.549(19) . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C1 -155.9(2) . . . . ?
O3 Al1 O1 C1 101.4(2) . . . . ?
N2 Al1 O1 C1 -65.5(2) . . . . ?
N1 Al1 O1 C1 11.1(2) . . . . ?
Al1 Al1 O1 C1 96.0(2) 2_656 . . . ?
Al1 O1 C1 C6 -11.4(4) . . . . ?
Al1 O1 C1 C2 169.3(2) . . . . ?
O1 Al1 O2 C23 54.2(3) . . . . ?
O3 Al1 O2 C23 151.0(2) . . . . ?
O3 Al1 O2 C23 -130.3(2) 2_656 . . . ?
N2 Al1 O2 C23 -37.9(3) . . . . ?
N1 Al1 O2 C23 -19.4(6) . . . . ?
Al1 Al1 O2 C23 -169.0(2) 2_656 . . . ?
O1 C1 C2 C3 179.5(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
O1 C1 C2 C7 0.6(5) . . . . ?
C6 C1 C2 C7 -178.7(3) . . . . ?
O2 Al1 O3 C32 -127.4(2) . . . . ?
O1 Al1 O3 C32 -33.0(2) . . . . ?
O3 Al1 O3 C32 141.0(3) 2_656 . . . ?
N2 Al1 O3 C32 88.4(4) . . . . ?
N1 Al1 O3 C32 50.4(2) . . . . ?
Al1 Al1 O3 C32 141.0(3) 2_656 . . . ?
O2 Al1 O3 Al1 91.63(11) . . . 2_656 ?
O1 Al1 O3 Al1 -174.01(11) . . . 2_656 ?
O3 Al1 O3 Al1 0.0 2_656 . . 2_656 ?
N2 Al1 O3 Al1 -52.6(4) . . . 2_656 ?
N1 Al1 O3 Al1 -90.58(11) . . . 2_656 ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C7 C2 C3 C4 178.3(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C2 C3 C4 C11 178.9(4) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C11 C4 C5 C6 -178.9(3) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C4 C5 C6 N1 177.8(3) . . . . ?
O1 C1 C6 C5 -179.6(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
O1 C1 C6 N1 3.0(4) . . . . ?
C2 C1 C6 N1 -177.7(3) . . . . ?
C15 N1 C6 C5 -54.9(4) . . . . ?
Al1 N1 C6 C5 -172.2(3) . . . . ?
C15 N1 C6 C1 122.4(3) . . . . ?
Al1 N1 C6 C1 5.1(3) . . . . ?
C3 C2 C7 C8 122.7(4) . . . . ?
C1 C2 C7 C8 -58.4(4) . . . . ?
C3 C2 C7 C10 2.4(5) . . . . ?
C1 C2 C7 C10 -178.8(3) . . . . ?
C3 C2 C7 C9 -116.6(4) . . . . ?
C1 C2 C7 C9 62.2(4) . . . . ?
C5 C4 C11 C14 -169.9(9) . . . . ?
C3 C4 C11 C14 12.2(11) . . . . ?
C5 C4 C11 C12A -7.2(8) . . . . ?
C3 C4 C11 C12A 174.8(6) . . . . ?
C5 C4 C11 C13A 124.9(7) . . . . ?
C3 C4 C11 C13A -53.0(8) . . . . ?
C5 C4 C11 C12 -33.0(12) . . . . ?
C3 C4 C11 C12 149.0(12) . . . . ?
C5 C4 C11 C14A -120.5(5) . . . . ?
C3 C4 C11 C14A 61.6(6) . . . . ?
C5 C4 C11 C13 74.6(8) . . . . ?
C3 C4 C11 C13 -103.3(8) . . . . ?
C6 N1 C15 C16 -65.6(3) . . . . ?
Al1 N1 C15 C16 50.7(3) . . . . ?
C17 N2 C16 C15 173.7(3) . . . . ?
Al1 N2 C16 C15 7.3(3) . . . . ?
N1 C15 C16 N2 -37.7(3) . . . . ?
C16 N2 C17 C18 -175.4(3) . . . . ?
Al1 N2 C17 C18 -9.7(4) . . . . ?
N2 C17 C18 C23 -7.0(5) . . . . ?
N2 C17 C18 C19 171.0(3) . . . . ?
C23 C18 C19 C20 1.6(5) . . . . ?
C17 C18 C19 C20 -176.4(3) . . . . ?
C18 C19 C20 C21 -2.3(5) . . . . ?
C18 C19 C20 C28 174.5(3) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C28 C20 C21 C22 -175.8(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C20 C21 C22 C24 -179.5(3) . . . . ?
Al1 O2 C23 C18 32.6(4) . . . . ?
Al1 O2 C23 C22 -149.0(2) . . . . ?
C19 C18 C23 O2 178.9(3) . . . . ?
C17 C18 C23 O2 -3.3(5) . . . . ?
C19 C18 C23 C22 0.5(4) . . . . ?
C17 C18 C23 C22 178.3(3) . . . . ?
C21 C22 C23 O2 179.9(3) . . . . ?
C24 C22 C23 O2 0.3(5) . . . . ?
C21 C22 C23 C18 -1.7(4) . . . . ?
C24 C22 C23 C18 178.8(3) . . . . ?
C21 C22 C24 C26 -122.5(4) . . . . ?
C23 C22 C24 C26 57.0(5) . . . . ?
C21 C22 C24 C27 115.5(4) . . . . ?
C23 C22 C24 C27 -65.0(4) . . . . ?
C21 C22 C24 C25 -3.8(5) . . . . ?
C23 C22 C24 C25 175.8(3) . . . . ?
C19 C20 C28 C30 30.8(6) . . . . ?
C21 C20 C28 C30 -152.6(4) . . . . ?
C19 C20 C28 C31 152.6(4) . . . . ?
C21 C20 C28 C31 -30.8(6) . . . . ?
C19 C20 C28 C29 -88.7(5) . . . . ?
C21 C20 C28 C29 87.9(5) . . . . ?
Al1 O3 C32 C33 129.8(2) . . . . ?
Al1 O3 C32 C33 -96.8(3) 2_656 . . . ?
O3 C32 C33 C34 -63.2(4) . . . . ?
O3 C32 C33 C38 118.4(3) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C32 C33 C34 C35 -179.2(3) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C35 C36 C37 1.2(7) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C36 C37 C38 C33 -1.5(5) . . . . ?
C34 C33 C38 C37 1.9(5) . . . . ?
C32 C33 C38 C37 -179.7(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C47 C41 C42 C43 179.1(14) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C47 C41 C46 C45 -179.1(13) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C57 C51 C52 C53 175(2) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C57 C51 C56 C55 -176(2) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C61 C62 C63 -167(5) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C61 C66 C65 170(3) . . . . ?
