# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2014_11_15_IMAlMe3_0m
_database_code_depnum_ccdc_archive 'CCDC 1479384'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H100 Al2 N6'
_chemical_formula_weight         1043.48

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3542(18)
_cell_length_b                   9.5893(18)
_cell_length_c                   19.621(4)
_cell_angle_alpha                90.186(3)
_cell_angle_beta                 96.123(2)
_cell_angle_gamma                111.258(2)
_cell_volume                     1629.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    5594
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10772
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5605
_reflns_number_gt                4420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+0.1976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5605
_refine_ls_number_parameters     344
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.007
_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_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 0.51684(7) 0.58858(7) 0.25571(3) 0.02847(19) Uani 1 1 d . . . . .
N1 N 0.49787(19) 0.39354(19) 0.21588(9) 0.0291(4) Uani 1 1 d . . . . .
H1 H 0.452(2) 0.393(2) 0.1754(12) 0.033(6) Uiso 1 1 d . . . . .
N2 N 0.61660(17) 0.23196(18) 0.27120(8) 0.0246(4) Uani 1 1 d . . . . .
N3 N 0.50611(17) 0.17000(18) 0.16616(8) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.5383(2) 0.2759(2) 0.21808(10) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.6290(2) 0.0967(2) 0.25159(11) 0.0295(5) Uani 1 1 d . . . . .
H2 H 0.6768 0.0411 0.2794 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5624(2) 0.0591(2) 0.18733(11) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.5547 -0.0271 0.1609 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4787(3) 0.5849(2) 0.35271(11) 0.0371(5) Uani 1 1 d . . . . .
H4A H 0.3795 0.5056 0.3580 0.056 Uiso 1 1 calc R U . . .
H4B H 0.4762 0.6818 0.3671 0.056 Uiso 1 1 calc R U . . .
H4C H 0.5616 0.5654 0.3812 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7203(2) 0.7355(3) 0.23586(13) 0.0393(5) Uani 1 1 d . . . . .
H5A H 0.7824 0.6817 0.2197 0.059 Uiso 1 1 calc R U . . .
H5B H 0.7745 0.7955 0.2778 0.059 Uiso 1 1 calc R U . . .
H5C H 0.7038 0.8015 0.2003 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3453(3) 0.6129(3) 0.19310(13) 0.0416(6) Uani 1 1 d . . . . .
H6A H 0.3640 0.6042 0.1453 0.062 Uiso 1 1 calc R U . . .
H6B H 0.3407 0.7116 0.2023 0.062 Uiso 1 1 calc R U . . .
H6C H 0.2472 0.5347 0.2010 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6485(2) 0.2923(2) 0.34089(10) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.5357(2) 0.2301(2) 0.38516(10) 0.0274(5) Uani 1 1 d . . . . .
C9 C 0.5679(2) 0.2876(2) 0.45241(11) 0.0325(5) Uani 1 1 d . . . . .
H9 H 0.4932 0.2493 0.4835 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7075(2) 0.3999(2) 0.47471(11) 0.0350(5) Uani 1 1 d . . . . .
H10 H 0.7277 0.4381 0.5209 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8183(2) 0.4572(2) 0.43008(11) 0.0326(5) Uani 1 1 d . . . . .
H11 H 0.9141 0.5335 0.4464 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7916(2) 0.4054(2) 0.36220(10) 0.0259(4) Uani 1 1 d . . . . .
C13 C 0.3838(2) 0.1025(2) 0.36165(12) 0.0339(5) Uani 1 1 d . . . . .
H13 H 0.3892 0.0697 0.3139 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2470(2) 0.1536(3) 0.35950(14) 0.0483(6) Uani 1 1 d . . . . .
H14A H 0.2403 0.1887 0.4056 0.073 Uiso 1 1 calc R U . . .
H14B H 0.1517 0.0695 0.3436 0.073 Uiso 1 1 calc R U . . .
H14C H 0.2612 0.2353 0.3280 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3618(3) -0.0317(3) 0.40681(15) 0.0530(7) Uani 1 1 d . . . . .
H15A H 0.4476 -0.0666 0.4045 0.080 Uiso 1 1 calc R U . . .
H15B H 0.2643 -0.1127 0.3905 0.080 Uiso 1 1 calc R U . . .
H15C H 0.3595 -0.0019 0.4544 0.080 Uiso 1 1 calc R U . . .
C16 C 0.9148(2) 0.4612(2) 0.31335(11) 0.0325(5) Uani 1 1 d . . . . .
H16 H 0.8617 0.4595 0.2662 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0290(3) 0.6212(3) 0.33169(13) 0.0436(6) Uani 1 1 d . . . . .
H17A H 0.9718 0.6870 0.3383 0.065 Uiso 1 1 calc R U . . .
H17B H 1.0932 0.6569 0.2944 0.065 Uiso 1 1 calc R U . . .
H17C H 1.0949 0.6219 0.3741 0.065 Uiso 1 1 calc R U . . .
C18 C 1.0046(3) 0.3557(3) 0.31214(14) 0.0485(6) Uani 1 1 d . . . . .
H18A H 1.0548 0.3531 0.3583 0.073 Uiso 1 1 calc R U . . .
H18B H 1.0832 0.3919 0.2805 0.073 Uiso 1 1 calc R U . . .
H18C H 0.9333 0.2547 0.2968 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4311(2) 0.1792(2) 0.09910(10) 0.0270(4) Uani 1 1 d . . . . .
C20 C 0.2704(2) 0.1435(2) 0.09123(11) 0.0311(5) Uani 1 1 d . . . . .
C21 C 0.2022(3) 0.1556(3) 0.02606(11) 0.0379(5) Uani 1 1 d . . . . .
H21 H 0.0940 0.1329 0.0186 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2892(3) 0.1999(3) -0.02797(12) 0.0408(6) Uani 1 1 d . . . . .
H22 H 0.2399 0.2061 -0.0721 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4475(3) 0.2354(3) -0.01869(11) 0.0382(5) Uani 1 1 d . . . . .
H23 H 0.5054 0.2659 -0.0565 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5229(2) 0.2270(2) 0.04556(11) 0.0311(5) Uani 1 1 d . . . . .
C25 C 0.1741(2) 0.0880(3) 0.15036(11) 0.0368(5) Uani 1 1 d . . . . .
H25 H 0.2417 0.1336 0.1938 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1245(3) -0.0819(3) 0.15395(14) 0.0471(6) Uani 1 1 d . . . . .
H26A H 0.0650 -0.1155 0.1929 0.071 Uiso 1 1 calc R U . . .
H26B H 0.2163 -0.1092 0.1599 0.071 Uiso 1 1 calc R U . . .
H26C H 0.0605 -0.1301 0.1114 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0338(3) 0.1345(3) 0.14729(13) 0.0469(6) Uani 1 1 d . . . . .
H27A H 0.0667 0.2429 0.1422 0.070 Uiso 1 1 calc R U . . .
H27B H -0.0147 0.1082 0.1897 0.070 Uiso 1 1 calc R U . . .
H27C H -0.0406 0.0822 0.1080 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6982(2) 0.2768(3) 0.05763(12) 0.0360(5) Uani 1 1 d . . . . .
H28 H 0.7244 0.2270 0.0993 0.043 Uiso 1 1 calc R U . . .
C29 C 0.7711(3) 0.4461(3) 0.07285(19) 0.0725(9) Uani 1 1 d . . . . .
H29A H 0.8837 0.4765 0.0809 0.109 Uiso 1 1 calc R U . . .
H29B H 0.7329 0.4723 0.1138 0.109 Uiso 1 1 calc R U . . .
H29C H 0.7435 0.4981 0.0336 0.109 Uiso 1 1 calc R U . . .
C30 C 0.7665(3) 0.2309(3) -0.00148(13) 0.0466(6) Uani 1 1 d . . . . .
H30A H 0.7177 0.1224 -0.0107 0.070 Uiso 1 1 calc R U . . .
H30B H 0.8779 0.2580 0.0106 0.070 Uiso 1 1 calc R U . . .
H30C H 0.7480 0.2827 -0.0425 0.070 Uiso 1 1 calc R U . . .
C31 C 0.9363(4) 1.0030(4) 0.47173(19) 0.0458(5) Uani 0.5 1 d G U P . .
C32 C 0.9785(4) 0.8803(3) 0.48610(18) 0.0458(5) Uani 0.5 1 d G U P . .
H32 H 0.9233 0.7868 0.4620 0.055 Uiso 0.5 1 calc R U P . .
C33 C 1.1013(4) 0.8945(3) 0.53565(18) 0.0458(5) Uani 0.5 1 d G U P . .
H33 H 1.1301 0.8107 0.5455 0.055 Uiso 0.5 1 calc R U P . .
C34 C 1.1820(4) 1.0313(4) 0.57084(18) 0.0458(5) Uani 0.5 1 d G U P . .
H34 H 1.2660 1.0410 0.6047 0.055 Uiso 0.5 1 calc R U P . .
C35 C 1.1399(4) 1.1539(3) 0.55647(18) 0.0458(5) Uani 0.5 1 d G U P . .
H35 H 1.1951 1.2474 0.5805 0.055 Uiso 0.5 1 calc R U P . .
C36 C 1.0171(4) 1.1398(3) 0.50692(19) 0.0458(5) Uani 0.5 1 d G U P . .
H36 H 0.9883 1.2236 0.4971 0.055 Uiso 0.5 1 calc R U P . .
C37 C 0.8102(7) 0.9979(9) 0.4181(3) 0.0670(19) Uani 0.5 1 d . . P . .
H37A H 0.7683 1.0739 0.4295 0.101 Uiso 0.5 1 calc R U P . .
H37B H 0.7282 0.8985 0.4157 0.101 Uiso 0.5 1 calc R U P . .
H37C H 0.8506 1.0179 0.3736 0.101 Uiso 0.5 1 calc R U P . .


_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 N1 1.9648(19) . ?
Al1 C4 1.971(2) . ?
Al1 C5 1.994(2) . ?
Al1 C6 1.997(2) . ?
N1 C1 1.313(3) . ?
N1 H1 0.86(2) . ?
N2 C1 1.366(2) . ?
N2 C2 1.400(3) . ?
N2 C7 1.441(3) . ?
N3 C1 1.366(3) . ?
N3 C3 1.394(2) . ?
N3 C19 1.442(2) . ?
C2 C3 1.332(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.402(3) . ?
C7 C12 1.403(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.525(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.525(3) . ?
C13 C14 1.523(3) . ?
C13 C15 1.530(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.533(3) . ?
C16 C18 1.533(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.401(3) . ?
C19 C20 1.406(3) . ?
C20 C21 1.391(3) . ?
C20 C25 1.523(3) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 C28 1.524(3) . ?
C25 C26 1.528(3) . ?
C25 C27 1.528(3) . ?
C25 H25 1.0000 . ?
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 1.518(3) . ?
C28 C29 1.530(3) . ?
C28 H28 1.0000 . ?
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 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C37 1.482(5) . ?
C31 C36 1.624(6) 2_776 ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N1 Al1 C4 114.13(9) . . ?
N1 Al1 C5 106.84(9) . . ?
C4 Al1 C5 115.19(10) . . ?
N1 Al1 C6 96.25(10) . . ?
C4 Al1 C6 112.20(10) . . ?
C5 Al1 C6 110.57(10) . . ?
C1 N1 Al1 149.51(15) . . ?
C1 N1 H1 107.2(15) . . ?
Al1 N1 H1 102.3(15) . . ?
C1 N2 C2 108.73(17) . . ?
C1 N2 C7 125.82(16) . . ?
C2 N2 C7 123.89(15) . . ?
C1 N3 C3 109.79(16) . . ?
C1 N3 C19 123.60(16) . . ?
C3 N3 C19 126.55(17) . . ?
N1 C1 N2 128.38(19) . . ?
N1 C1 N3 125.57(17) . . ?
N2 C1 N3 106.04(16) . . ?
C3 C2 N2 108.32(17) . . ?
C3 C2 H2 125.8 . . ?
N2 C2 H2 125.8 . . ?
C2 C3 N3 107.09(18) . . ?
C2 C3 H3 126.5 . . ?
N3 C3 H3 126.5 . . ?
Al1 C4 H4A 109.5 . . ?
Al1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Al1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Al1 C5 H5A 109.5 . . ?
Al1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Al1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 123.00(18) . . ?
C8 C7 N2 117.74(17) . . ?
C12 C7 N2 119.21(16) . . ?
C9 C8 C7 117.44(18) . . ?
C9 C8 C13 120.45(18) . . ?
C7 C8 C13 122.10(19) . . ?
C10 C9 C8 120.82(19) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.20(19) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 117.05(18) . . ?
C11 C12 C16 121.97(18) . . ?
C7 C12 C16 120.89(18) . . ?
C14 C13 C8 111.60(19) . . ?
C14 C13 C15 111.32(19) . . ?
C8 C13 C15 110.84(17) . . ?
C14 C13 H13 107.6 . . ?
C8 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 113.40(19) . . ?
C12 C16 C18 109.84(17) . . ?
C17 C16 C18 109.06(18) . . ?
C12 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 123.42(18) . . ?
C24 C19 N3 118.14(17) . . ?
C20 C19 N3 118.41(17) . . ?
C21 C20 C19 116.84(19) . . ?
C21 C20 C25 121.37(18) . . ?
C19 C20 C25 121.74(18) . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 116.96(18) . . ?
C23 C24 C28 121.25(18) . . ?
C19 C24 C28 121.69(18) . . ?
C20 C25 C26 110.52(19) . . ?
C20 C25 C27 113.35(18) . . ?
C26 C25 C27 110.45(19) . . ?
C20 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C24 112.97(19) . . ?
C30 C28 C29 110.7(2) . . ?
C24 C28 C29 110.3(2) . . ?
C30 C28 H28 107.5 . . ?
C24 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
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 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C37 123.1(4) . . ?
C36 C31 C37 116.9(4) . . ?
C36 C31 C36 118.4(2) . 2_776 ?
C37 C31 C36 124.7(4) . 2_776 ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C1 N2 13.8(4) . . . . ?
Al1 N1 C1 N3 -167.41(19) . . . . ?
C2 N2 C1 N1 177.76(18) . . . . ?
C7 N2 C1 N1 11.6(3) . . . . ?
C2 N2 C1 N3 -1.19(19) . . . . ?
C7 N2 C1 N3 -167.34(16) . . . . ?
C3 N3 C1 N1 -178.11(17) . . . . ?
C19 N3 C1 N1 4.5(3) . . . . ?
C3 N3 C1 N2 0.88(19) . . . . ?
C19 N3 C1 N2 -176.55(16) . . . . ?
C1 N2 C2 C3 1.1(2) . . . . ?
C7 N2 C2 C3 167.57(17) . . . . ?
N2 C2 C3 N3 -0.5(2) . . . . ?
C1 N3 C3 C2 -0.2(2) . . . . ?
C19 N3 C3 C2 177.12(17) . . . . ?
C1 N2 C7 C8 86.3(2) . . . . ?
C2 N2 C7 C8 -77.8(2) . . . . ?
C1 N2 C7 C12 -96.2(2) . . . . ?
C2 N2 C7 C12 99.7(2) . . . . ?
C12 C7 C8 C9 1.9(3) . . . . ?
N2 C7 C8 C9 179.27(17) . . . . ?
C12 C7 C8 C13 -177.24(18) . . . . ?
N2 C7 C8 C13 0.2(3) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C13 C8 C9 C10 177.90(19) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C10 C11 C12 C16 -176.85(18) . . . . ?
C8 C7 C12 C11 -1.1(3) . . . . ?
N2 C7 C12 C11 -178.49(16) . . . . ?
C8 C7 C12 C16 175.50(17) . . . . ?
N2 C7 C12 C16 -1.9(3) . . . . ?
C9 C8 C13 C14 69.1(2) . . . . ?
C7 C8 C13 C14 -111.8(2) . . . . ?
C9 C8 C13 C15 -55.6(3) . . . . ?
C7 C8 C13 C15 123.5(2) . . . . ?
C11 C12 C16 C17 -28.3(3) . . . . ?
C7 C12 C16 C17 155.24(18) . . . . ?
C11 C12 C16 C18 94.0(2) . . . . ?
C7 C12 C16 C18 -82.5(2) . . . . ?
C1 N3 C19 C24 101.1(2) . . . . ?
C3 N3 C19 C24 -75.9(2) . . . . ?
C1 N3 C19 C20 -77.3(2) . . . . ?
C3 N3 C19 C20 105.7(2) . . . . ?
C24 C19 C20 C21 0.8(3) . . . . ?
N3 C19 C20 C21 179.16(18) . . . . ?
C24 C19 C20 C25 178.4(2) . . . . ?
N3 C19 C20 C25 -3.3(3) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C25 C20 C21 C22 -177.2(2) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C22 C23 C24 C28 -175.4(2) . . . . ?
C20 C19 C24 C23 -1.4(3) . . . . ?
N3 C19 C24 C23 -179.78(18) . . . . ?
C20 C19 C24 C28 174.9(2) . . . . ?
N3 C19 C24 C28 -3.4(3) . . . . ?
C21 C20 C25 C26 90.6(2) . . . . ?
C19 C20 C25 C26 -86.8(3) . . . . ?
C21 C20 C25 C27 -34.0(3) . . . . ?
C19 C20 C25 C27 148.5(2) . . . . ?
C23 C24 C28 C30 -40.4(3) . . . . ?
C19 C24 C28 C30 143.5(2) . . . . ?
C23 C24 C28 C29 84.2(3) . . . . ?
C19 C24 C28 C29 -92.0(3) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C31 C32 C33 177.9(5) . . . . ?
C36 C31 C32 C33 -63(4) 2_776 . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C37 C31 C36 C35 -178.1(5) . . . . ?
C36 C31 C36 C35 3.4(3) 2_776 . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.048



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2015_08_14_AT186_cation_0m
_database_code_depnum_ccdc_archive 'CCDC 1479385'
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H91 Al F12 N6 O14 S4'
_chemical_formula_weight         1575.66

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   12.6935(15)
_cell_length_b                   16.0668(19)
_cell_length_c                   19.437(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.1980(10)
_cell_angle_gamma                90
_cell_volume                     3874.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.95
_cell_measurement_temperature    125(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27730
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14581
_reflns_number_gt                12415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+1.1420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14581
_refine_ls_number_parameters     997
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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_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
S1 S 0.53716(9) 0.60780(8) 0.16062(7) 0.0370(3) Uani 1 1 d . . . . .
S2 S 0.51022(9) 0.37086(7) 0.40309(5) 0.0278(2) Uani 1 1 d . . . . .
S4 S 0.75763(8) 0.40593(7) 0.29637(5) 0.0227(2) Uani 1 1 d . . . . .
Al2 Al 0.51343(9) 0.45268(8) 0.25434(6) 0.0209(3) Uani 1 1 d . . . . .
F1 F 0.4243(3) 0.5809(2) 0.03296(16) 0.0607(9) Uani 1 1 d . . . . .
F2 F 0.5530(3) 0.6701(3) 0.0402(2) 0.0793(12) Uani 1 1 d . . . . .
F3 F 0.5883(3) 0.5404(3) 0.0500(2) 0.0843(14) Uani 1 1 d . . . . .
F4 F 0.4019(3) 0.2604(2) 0.45650(18) 0.0643(10) Uani 1 1 d . . . . .
F5 F 0.4808(3) 0.21204(19) 0.37691(18) 0.0525(8) Uani 1 1 d . . . . .
F6 F 0.3375(2) 0.2859(2) 0.34725(19) 0.0620(10) Uani 1 1 d . . . . .
F10 F 0.8389(3) 0.4630(3) 0.19361(17) 0.0728(11) Uani 1 1 d . . . . .
F11 F 0.9554(2) 0.4300(3) 0.2879(2) 0.0840(14) Uani 1 1 d . . . . .
F12 F 0.8634(3) 0.5415(2) 0.2839(2) 0.0712(11) Uani 1 1 d . . . . .
O1 O 0.5014(2) 0.52279(19) 0.17599(15) 0.0287(7) Uani 1 1 d . . . . .
O2 O 0.6490(3) 0.6224(3) 0.1878(2) 0.0614(12) Uani 1 1 d . . . . .
O3 O 0.4619(3) 0.6708(2) 0.16903(18) 0.0446(9) Uani 1 1 d . . . . .
O4 O 0.5284(2) 0.37721(18) 0.33000(14) 0.0242(6) Uani 1 1 d . . . . .
O5 O 0.6057(3) 0.3483(2) 0.45240(15) 0.0343(7) Uani 1 1 d . . . . .
O6 O 0.4445(3) 0.4356(2) 0.42140(18) 0.0466(9) Uani 1 1 d . . . . .
O10 O 0.6627(2) 0.45881(18) 0.26765(13) 0.0219(6) Uani 1 1 d . . . . .
O11 O 0.7910(2) 0.4099(2) 0.37051(14) 0.0340(7) Uani 1 1 d . . . . .
O12 O 0.7517(3) 0.3258(2) 0.26441(19) 0.0478(9) Uani 1 1 d . . . . .
O13 O 0.5170(2) 0.54725(19) 0.31531(16) 0.0292(7) Uani 1 1 d . . . . .
O14 O 0.5123(2) 0.35956(19) 0.19201(15) 0.0284(7) Uani 1 1 d . . . . .
N1 N -0.0055(3) 0.4038(2) 0.80944(17) 0.0274(8) Uani 1 1 d . . . . .
H1 H -0.054(4) 0.367(3) 0.806(2) 0.030(13) Uiso 1 1 d . . . . .
N2 N 0.1241(3) 0.4732(2) 0.89679(17) 0.0247(8) Uani 1 1 d . . . . .
N3 N 0.0184(3) 0.3845(2) 0.93479(17) 0.0229(7) Uani 1 1 d . . . . .
N4 N 0.0224(3) 0.4805(2) 0.69038(17) 0.0262(8) Uani 1 1 d . . . . .
H4 H 0.0000 0.4562 0.7252 0.09(2) Uiso 1 1 calc R . . . .
H5 H 0.0775 0.5150 0.6993 0.022(11) Uiso 1 1 calc R . . . .
N5 N -0.1117(3) 0.4139(2) 0.60355(16) 0.0217(7) Uani 1 1 d . . . . .
N6 N -0.0029(3) 0.4991(2) 0.56585(16) 0.0216(7) Uani 1 1 d . . . . .
C1 C 0.5249(5) 0.5993(4) 0.0658(3) 0.0534(16) Uani 1 1 d . . . . .
C2 C 0.4283(4) 0.2777(3) 0.3955(3) 0.0379(12) Uani 1 1 d . . . . .
C4 C 0.8596(4) 0.4641(4) 0.2631(3) 0.0468(14) Uani 1 1 d . . . . .
C5 C 0.4236(4) 0.5980(3) 0.3229(3) 0.0420(12) Uani 1 1 d . . . . .
H5A H 0.3764 0.5670 0.3485 0.050 Uiso 1 1 calc R U . . .
H5B H 0.3809 0.6150 0.2763 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4730(6) 0.6728(4) 0.3647(4) 0.077(2) Uani 1 1 d . . . . .
H6A H 0.4895 0.7171 0.3332 0.092 Uiso 1 1 calc R U . . .
H6B H 0.4240 0.6954 0.3935 0.092 Uiso 1 1 calc R U . . .
C7 C 0.5715(6) 0.6405(5) 0.4093(4) 0.081(2) Uani 1 1 d . . . . .
H7A H 0.5559 0.6140 0.4521 0.098 Uiso 1 1 calc R U . . .
H7B H 0.6245 0.6858 0.4238 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6133(4) 0.5782(3) 0.3650(3) 0.0415(12) Uani 1 1 d . . . . .
H8A H 0.6643 0.6045 0.3394 0.050 Uiso 1 1 calc R U . . .
H8B H 0.6506 0.5322 0.3943 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4830(4) 0.2734(3) 0.2058(3) 0.0395(12) Uani 1 1 d . . . . .
H9A H 0.4121 0.2713 0.2193 0.047 Uiso 1 1 calc R U . . .
H9B H 0.5380 0.2480 0.2438 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4789(6) 0.2292(4) 0.1361(3) 0.0606(17) Uani 1 1 d . . . . .
H10A H 0.4949 0.1692 0.1432 0.073 Uiso 1 1 calc R U . . .
H10B H 0.4075 0.2360 0.1042 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5661(5) 0.2732(4) 0.1075(3) 0.0561(16) Uani 1 1 d . . . . .
H11A H 0.6386 0.2530 0.1306 0.067 Uiso 1 1 calc R U . . .
H11B H 0.5558 0.2654 0.0560 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5505(4) 0.3631(4) 0.1257(2) 0.0398(12) Uani 1 1 d . . . . .
H12A H 0.6193 0.3941 0.1320 0.048 Uiso 1 1 calc R U . . .
H12B H 0.4965 0.3903 0.0883 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0411(3) 0.4190(3) 0.87507(19) 0.0223(8) Uani 1 1 d . . . . .
C14 C 0.1533(4) 0.4719(3) 0.9700(2) 0.0279(10) Uani 1 1 d . . . . .
H14 H 0.2091 0.5038 0.9982 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0895(3) 0.4182(3) 0.9936(2) 0.0282(10) Uani 1 1 d . . . . .
H15 H 0.0916 0.4050 1.0415 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1760(3) 0.5201(3) 0.8498(2) 0.0265(9) Uani 1 1 d . . . . .
C17 C 0.1437(4) 0.6033(3) 0.8356(2) 0.0297(10) Uani 1 1 d . . . . .
C18 C 0.1909(4) 0.6453(3) 0.7873(2) 0.0386(12) Uani 1 1 d . . . . .
H18 H 0.1702 0.7012 0.7755 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2672(4) 0.6079(3) 0.7558(3) 0.0436(13) Uani 1 1 d . . . . .
H19 H 0.2980 0.6381 0.7229 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2986(4) 0.5264(3) 0.7723(3) 0.0393(12) Uani 1 1 d . . . . .
H20 H 0.3516 0.5015 0.7510 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2532(4) 0.4804(3) 0.8199(2) 0.0327(11) Uani 1 1 d . . . . .
C22 C 0.0580(5) 0.6438(3) 0.8686(2) 0.0397(12) Uani 1 1 d . . . . .
H22 H 0.0624 0.6176 0.9157 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0533(5) 0.6266(4) 0.8252(3) 0.0510(14) Uani 1 1 d . . . . .
H23A H -0.0596 0.6504 0.7780 0.076 Uiso 1 1 calc R U . . .
H23B H -0.1073 0.6519 0.8480 0.076 Uiso 1 1 calc R U . . .
H23C H -0.0651 0.5663 0.8213 0.076 Uiso 1 1 calc R U . . .
C24 C 0.0761(6) 0.7376(3) 0.8804(3) 0.0560(16) Uani 1 1 d . . . . .
H24A H 0.0668 0.7658 0.8348 0.084 Uiso 1 1 calc R U . . .
H24B H 0.1493 0.7473 0.9076 0.084 Uiso 1 1 calc R U . . .
H24C H 0.0238 0.7595 0.9063 0.084 Uiso 1 1 calc R U . . .
C25 C 0.2883(4) 0.3917(3) 0.8386(3) 0.0445(13) Uani 1 1 d . . . . .
H25 H 0.2246 0.3609 0.8484 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3768(6) 0.3896(5) 0.9060(4) 0.081(2) Uani 1 1 d . . . . .
H26A H 0.4400 0.4203 0.8983 0.121 Uiso 1 1 calc R U . . .
H26B H 0.3970 0.3318 0.9182 0.121 Uiso 1 1 calc R U . . .
H26C H 0.3499 0.4156 0.9446 0.121 Uiso 1 1 calc R U . . .
C27 C 0.3266(5) 0.3457(4) 0.7801(3) 0.0624(17) Uani 1 1 d . . . . .
H27A H 0.2745 0.3538 0.7356 0.094 Uiso 1 1 calc R U . . .
H27B H 0.3330 0.2862 0.7912 0.094 Uiso 1 1 calc R U . . .
H27C H 0.3970 0.3675 0.7757 0.094 Uiso 1 1 calc R U . . .
C28 C -0.0601(3) 0.3200(3) 0.9341(2) 0.0209(8) Uani 1 1 d . . . . .
C29 C -0.0291(4) 0.2377(3) 0.9254(2) 0.0266(9) Uani 1 1 d . . . . .
C30 C -0.1073(4) 0.1767(3) 0.9233(2) 0.0337(11) Uani 1 1 d . . . . .
H30 H -0.0890 0.1200 0.9182 0.040 Uiso 1 1 calc R U . . .
C31 C -0.2106(4) 0.1968(3) 0.9284(2) 0.0355(11) Uani 1 1 d . . . . .
H31 H -0.2628 0.1539 0.9261 0.043 Uiso 1 1 calc R U . . .
C32 C -0.2394(4) 0.2783(3) 0.9367(2) 0.0323(10) Uani 1 1 d . . . . .
H32 H -0.3112 0.2911 0.9400 0.039 Uiso 1 1 calc R U . . .
C33 C -0.1636(4) 0.3425(3) 0.9403(2) 0.0273(9) Uani 1 1 d . . . . .
C34 C 0.0850(4) 0.2153(3) 0.9200(3) 0.0362(11) Uani 1 1 d . . . . .
H34 H 0.1190 0.2662 0.9047 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1517(4) 0.1896(4) 0.9924(3) 0.0505(14) Uani 1 1 d . . . . .
H35A H 0.1208 0.1391 1.0084 0.076 Uiso 1 1 calc R U . . .
H35B H 0.1505 0.2346 1.0262 0.076 Uiso 1 1 calc R U . . .
H35C H 0.2262 0.1787 0.9886 0.076 Uiso 1 1 calc R U . . .
C36 C 0.0884(5) 0.1471(4) 0.8658(3) 0.0539(15) Uani 1 1 d . . . . .
H36A H 0.0360 0.1598 0.8223 0.081 Uiso 1 1 calc R U . . .
H36B H 0.0705 0.0934 0.8844 0.081 Uiso 1 1 calc R U . . .
H36C H 0.1609 0.1443 0.8559 0.081 Uiso 1 1 calc R U . . .
C37 C -0.1933(4) 0.4317(3) 0.9536(2) 0.0360(11) Uani 1 1 d . . . . .
H37 H -0.1389 0.4691 0.9392 0.043 Uiso 1 1 calc R U . . .
C38 C -0.1872(5) 0.4440(4) 1.0320(3) 0.0493(13) Uani 1 1 d . . . . .
H38A H -0.2034 0.5022 1.0410 0.074 Uiso 1 1 calc R U . . .
H38B H -0.1146 0.4301 1.0582 0.074 Uiso 1 1 calc R U . . .
H38C H -0.2399 0.4076 1.0474 0.074 Uiso 1 1 calc R U . . .
C39 C -0.3046(6) 0.4577(5) 0.9128(3) 0.076(2) Uani 1 1 d . . . . .
H39A H -0.3064 0.4551 0.8622 0.114 Uiso 1 1 calc R U . . .
H39B H -0.3198 0.5147 0.9258 0.114 Uiso 1 1 calc R U . . .
H39C H -0.3591 0.4199 0.9243 0.114 Uiso 1 1 calc R U . . .
C40 C -0.0264(3) 0.4653(2) 0.6249(2) 0.0205(8) Uani 1 1 d . . . . .
C41 C -0.1417(3) 0.4149(3) 0.5295(2) 0.0238(9) Uani 1 1 d . . . . .
H41 H -0.1983 0.3839 0.5010 0.029 Uiso 1 1 calc R U . . .
C42 C -0.0751(3) 0.4678(3) 0.50694(19) 0.0218(8) Uani 1 1 d . . . . .
H42 H -0.0765 0.4817 0.4593 0.026 Uiso 1 1 calc R U . . .
C43 C 0.0819(3) 0.5592(2) 0.5659(2) 0.0210(8) Uani 1 1 d . . . . .
C44 C 0.1798(3) 0.5317(3) 0.5521(2) 0.0286(10) Uani 1 1 d . . . . .
C45 C 0.2596(4) 0.5908(3) 0.5514(2) 0.0357(11) Uani 1 1 d . . . . .
H45 H 0.3271 0.5740 0.5424 0.043 Uiso 1 1 calc R U . . .
C46 C 0.2416(4) 0.6736(3) 0.5637(2) 0.0383(12) Uani 1 1 d . . . . .
H46 H 0.2969 0.7132 0.5630 0.046 Uiso 1 1 calc R U . . .
C47 C 0.1443(4) 0.6996(3) 0.5771(2) 0.0355(11) Uani 1 1 d . . . . .
H47 H 0.1334 0.7570 0.5853 0.043 Uiso 1 1 calc R U . . .
C48 C 0.0614(4) 0.6428(3) 0.5788(2) 0.0280(10) Uani 1 1 d . . . . .
C49 C 0.1980(4) 0.4411(3) 0.5343(3) 0.0371(11) Uani 1 1 d . . . . .
H49 H 0.1404 0.4068 0.5484 0.045 Uiso 1 1 calc R U . . .
C50 C 0.3074(5) 0.4078(4) 0.5737(3) 0.0564(15) Uani 1 1 d . . . . .
H08G H 0.3091 0.3472 0.5684 0.085 Uiso 1 1 calc R U . . .
H08H H 0.3179 0.4220 0.6237 0.085 Uiso 1 1 calc R U . . .
H08I H 0.3650 0.4329 0.5540 0.085 Uiso 1 1 calc R U . . .
C51 C 0.1888(4) 0.4306(3) 0.4562(3) 0.0440(12) Uani 1 1 d . . . . .
H07A H 0.1171 0.4484 0.4311 0.066 Uiso 1 1 calc R U . . .
H07B H 0.1997 0.3720 0.4456 0.066 Uiso 1 1 calc R U . . .
H07C H 0.2438 0.4647 0.4409 0.066 Uiso 1 1 calc R U . . .
C52 C -0.0478(4) 0.6707(3) 0.5911(3) 0.0362(11) Uani 1 1 d . . . . .
H52 H -0.0789 0.6238 0.6142 0.043 Uiso 1 1 calc R U . . .
C53 C -0.1251(4) 0.6897(4) 0.5214(3) 0.0469(14) Uani 1 1 d . . . . .
H08A H -0.0973 0.7365 0.4983 0.070 Uiso 1 1 calc R U . . .
H08B H -0.1961 0.7041 0.5304 0.070 Uiso 1 1 calc R U . . .
H08C H -0.1318 0.6406 0.4909 0.070 Uiso 1 1 calc R U . . .
C54 C -0.0391(5) 0.7472(4) 0.6398(3) 0.0570(17) Uani 1 1 d . . . . .
H08D H -0.0218 0.7965 0.6147 0.086 Uiso 1 1 calc R U . . .
H08E H 0.0179 0.7379 0.6817 0.086 Uiso 1 1 calc R U . . .
H08F H -0.1079 0.7557 0.6540 0.086 Uiso 1 1 calc R U . . .
C55 C -0.1639(3) 0.3668(3) 0.65077(19) 0.0228(8) Uani 1 1 d . . . . .
C56 C -0.1325(4) 0.2841(3) 0.6652(2) 0.0274(10) Uani 1 1 d . . . . .
C57 C -0.1804(4) 0.2422(3) 0.7136(2) 0.0356(11) Uani 1 1 d . . . . .
H57 H -0.1601 0.1864 0.7260 0.043 Uiso 1 1 calc R U . . .
C58 C -0.2566(4) 0.2804(3) 0.7437(2) 0.0374(12) Uani 1 1 d . . . . .
H58 H -0.2874 0.2507 0.7769 0.045 Uiso 1 1 calc R U . . .
C59 C -0.2892(4) 0.3614(4) 0.7264(2) 0.0390(12) Uani 1 1 d . . . . .
H59 H -0.3434 0.3859 0.7469 0.047 Uiso 1 1 calc R U . . .
C60 C -0.2429(3) 0.4077(3) 0.6790(2) 0.0302(10) Uani 1 1 d . . . . .
C61 C -0.0497(4) 0.2422(3) 0.6308(2) 0.0344(11) Uani 1 1 d . . . . .
H61 H -0.0561 0.2681 0.5832 0.041 Uiso 1 1 calc R U . . .
C62 C -0.0697(5) 0.1493(3) 0.6195(3) 0.0467(13) Uani 1 1 d . . . . .
H62A H -0.1443 0.1402 0.5944 0.070 Uiso 1 1 calc R U . . .
H62B H -0.0574 0.1211 0.6652 0.070 Uiso 1 1 calc R U . . .
H62C H -0.0203 0.1269 0.5916 0.070 Uiso 1 1 calc R U . . .
C63 C 0.0652(4) 0.2585(3) 0.6719(3) 0.0443(13) Uani 1 1 d . . . . .
H63A H 0.1168 0.2335 0.6469 0.066 Uiso 1 1 calc R U . . .
H63B H 0.0747 0.2337 0.7189 0.066 Uiso 1 1 calc R U . . .
H63C H 0.0778 0.3186 0.6763 0.066 Uiso 1 1 calc R U . . .
C64 C -0.2783(4) 0.4963(3) 0.6596(3) 0.0429(13) Uani 1 1 d . . . . .
H64 H -0.2165 0.5261 0.6461 0.051 Uiso 1 1 calc R U . . .
C65 C -0.3112(6) 0.5455(4) 0.7195(3) 0.0646(18) Uani 1 1 d . . . . .
H65A H -0.3191 0.6045 0.7066 0.097 Uiso 1 1 calc R U . . .
H65B H -0.2556 0.5393 0.7626 0.097 Uiso 1 1 calc R U . . .
H65C H -0.3799 0.5241 0.7274 0.097 Uiso 1 1 calc R U . . .
C66 C -0.3717(7) 0.4968(5) 0.5965(3) 0.088(3) Uani 1 1 d . . . . .
H66A H -0.3885 0.5543 0.5812 0.132 Uiso 1 1 calc R U . . .
H66B H -0.4349 0.4713 0.6094 0.132 Uiso 1 1 calc R U . . .
H66C H -0.3520 0.4652 0.5580 0.132 Uiso 1 1 calc R U . . .
O7 O 0.3640(2) 0.4466(2) 0.24234(15) 0.0297(7) Uani 1 1 d . . . . .
S3B S 0.2669(4) 0.4759(4) 0.1949(3) 0.0325(12) Uani 0.342(4) 1 d . . P A 1
F7B F 0.2005(10) 0.3222(8) 0.2141(8) 0.079(4) Uani 0.342(4) 1 d . . P A 1
F8B F 0.169(2) 0.418(2) 0.2819(13) 0.098(13) Uani 0.342(4) 1 d . . P A 1
F9B F 0.075(3) 0.411(2) 0.179(2) 0.066(10) Uani 0.342(4) 1 d . . P A 1
O8B O 0.2285(8) 0.5531(8) 0.1973(6) 0.0565(11) Uani 0.342(4) 1 d . . P A 1
O9B O 0.2784(9) 0.4409(9) 0.1251(7) 0.0565(11) Uani 0.342(4) 1 d . . P A 1
C3B C 0.1729(17) 0.3988(16) 0.2154(11) 0.038(5) Uani 0.342(4) 1 d . . P A 1
S3A S 0.27199(17) 0.43914(19) 0.17795(13) 0.0251(5) Uani 0.658(4) 1 d . . P A 2
F7A F 0.1622(4) 0.5090(5) 0.2597(4) 0.082(2) Uani 0.658(4) 1 d . . P A 2
F8A F 0.1611(10) 0.3775(9) 0.2661(8) 0.085(6) Uani 0.658(4) 1 d . . P A 2
F9A F 0.0688(15) 0.4378(12) 0.1740(9) 0.045(3) Uani 0.658(4) 1 d . . P A 2
O8A O 0.2569(5) 0.5077(5) 0.1335(3) 0.0565(11) Uani 0.658(4) 1 d . . P A 2
O9A O 0.2640(4) 0.3594(4) 0.1430(3) 0.0565(11) Uani 0.658(4) 1 d . . P A 2
C3A C 0.1609(8) 0.4395(7) 0.2230(5) 0.031(2) Uani 0.658(4) 1 d . . P A 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
S1 O3 1.425(4) . ?
S1 O2 1.426(4) . ?
S1 O1 1.489(3) . ?
S1 C1 1.821(6) . ?
S2 O5 1.424(3) . ?
S2 O6 1.426(3) . ?
S2 O4 1.490(3) . ?
S2 C2 1.811(5) . ?
S4 O11 1.415(3) . ?
S4 O12 1.424(3) . ?
S4 O10 1.484(3) . ?
S4 C4 1.823(5) . ?
Al2 O10 1.860(3) . ?
Al2 O7 1.863(3) . ?
Al2 O1 1.874(3) . ?
Al2 O4 1.884(3) . ?
Al2 O13 1.922(3) . ?
Al2 O14 1.923(3) . ?
F1 C1 1.334(7) . ?
F2 C1 1.320(6) . ?
F3 C1 1.321(7) . ?
F4 C2 1.327(6) . ?
F5 C2 1.339(6) . ?
F6 C2 1.330(6) . ?
F10 C4 1.320(6) . ?
F11 C4 1.328(6) . ?
F12 C4 1.306(8) . ?
O13 C5 1.471(5) . ?
O13 C8 1.475(6) . ?
O14 C12 1.471(5) . ?
O14 C9 1.473(6) . ?
N1 C13 1.310(5) . ?
N2 C13 1.364(5) . ?
N2 C14 1.393(5) . ?
N2 C16 1.446(5) . ?
N3 C13 1.370(5) . ?
N3 C15 1.407(5) . ?
N3 C28 1.436(5) . ?
N4 C40 1.316(5) . ?
N5 C40 1.355(5) . ?
N5 C41 1.410(5) . ?
N5 C55 1.453(5) . ?
N6 C40 1.358(5) . ?
N6 C42 1.401(5) . ?
N6 C43 1.446(5) . ?
C5 C6 1.510(8) . ?
C6 C7 1.458(9) . ?
C7 C8 1.490(8) . ?
C9 C10 1.521(7) . ?
C10 C11 1.513(9) . ?
C11 C12 1.510(8) . ?
C14 C15 1.329(6) . ?
C16 C21 1.395(7) . ?
C16 C17 1.409(7) . ?
C17 C18 1.389(6) . ?
C17 C22 1.520(7) . ?
C18 C19 1.388(8) . ?
C19 C20 1.385(8) . ?
C20 C21 1.401(7) . ?
C21 C25 1.514(7) . ?
C22 C23 1.510(7) . ?
C22 C24 1.534(7) . ?
C25 C27 1.520(8) . ?
C25 C26 1.535(8) . ?
C28 C33 1.392(6) . ?
C28 C29 1.400(6) . ?
C29 C30 1.390(6) . ?
C29 C34 1.517(6) . ?
C30 C31 1.374(7) . ?
C31 C32 1.379(7) . ?
C32 C33 1.402(6) . ?
C33 C37 1.517(7) . ?
C34 C36 1.527(8) . ?
C34 C35 1.536(7) . ?
C37 C38 1.523(7) . ?
C37 C39 1.524(8) . ?
C41 C42 1.335(6) . ?
C43 C44 1.397(6) . ?
C43 C48 1.402(6) . ?
C44 C45 1.390(6) . ?
C44 C49 1.524(7) . ?
C45 C46 1.380(7) . ?
C46 C47 1.379(7) . ?
C47 C48 1.399(6) . ?
C48 C52 1.523(7) . ?
C49 C51 1.509(7) . ?
C49 C50 1.532(7) . ?
C52 C53 1.525(7) . ?
C52 C54 1.541(7) . ?
C55 C56 1.400(6) . ?
C55 C60 1.404(6) . ?
C56 C57 1.396(6) . ?
C56 C61 1.518(7) . ?
C57 C58 1.375(7) . ?
C58 C59 1.385(8) . ?
C59 C60 1.405(7) . ?
C60 C64 1.517(7) . ?
C61 C62 1.522(7) . ?
C61 C63 1.530(7) . ?
C64 C66 1.516(8) . ?
C64 C65 1.535(8) . ?
O7 S3B 1.453(6) . ?
O7 S3A 1.526(4) . ?
S3B O8B 1.337(15) . ?
S3B O9B 1.503(14) . ?
S3B C3B 1.82(3) . ?
F7B C3B 1.28(3) . ?
F8B C3B 1.34(4) . ?
F9B C3B 1.31(4) . ?
S3A O8A 1.388(7) . ?
S3A O9A 1.444(8) . ?
S3A C3A 1.810(10) . ?
F7A C3A 1.324(13) . ?
F8A C3A 1.302(16) . ?
F9A C3A 1.34(2) . ?

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
O3 S1 O2 118.7(3) . . ?
O3 S1 O1 112.9(2) . . ?
O2 S1 O1 113.4(2) . . ?
O3 S1 C1 104.7(2) . . ?
O2 S1 C1 104.6(3) . . ?
O1 S1 C1 99.8(2) . . ?
O5 S2 O6 118.5(2) . . ?
O5 S2 O4 112.19(18) . . ?
O6 S2 O4 113.89(18) . . ?
O5 S2 C2 103.7(2) . . ?
O6 S2 C2 105.5(2) . . ?
O4 S2 C2 100.5(2) . . ?
O11 S4 O12 117.5(2) . . ?
O11 S4 O10 113.71(17) . . ?
O12 S4 O10 112.93(19) . . ?
O11 S4 C4 104.9(2) . . ?
O12 S4 C4 106.5(3) . . ?
O10 S4 C4 98.9(2) . . ?
O10 Al2 O7 179.21(14) . . ?
O10 Al2 O1 89.23(13) . . ?
O7 Al2 O1 91.37(13) . . ?
O10 Al2 O4 89.64(13) . . ?
O7 Al2 O4 89.79(13) . . ?
O1 Al2 O4 176.61(16) . . ?
O10 Al2 O13 88.97(13) . . ?
O7 Al2 O13 90.51(14) . . ?
O1 Al2 O13 90.76(15) . . ?
O4 Al2 O13 92.42(13) . . ?
O10 Al2 O14 90.03(13) . . ?
O7 Al2 O14 90.50(14) . . ?
O1 Al2 O14 88.12(14) . . ?
O4 Al2 O14 88.69(13) . . ?
O13 Al2 O14 178.50(15) . . ?
S1 O1 Al2 137.6(2) . . ?
S2 O4 Al2 141.0(2) . . ?
S4 O10 Al2 138.12(19) . . ?
C5 O13 C8 108.7(3) . . ?
C5 O13 Al2 125.9(3) . . ?
C8 O13 Al2 125.3(3) . . ?
C12 O14 C9 109.8(3) . . ?
C12 O14 Al2 124.2(3) . . ?
C9 O14 Al2 125.8(3) . . ?
C13 N2 C14 109.1(3) . . ?
C13 N2 C16 124.2(3) . . ?
C14 N2 C16 126.5(3) . . ?
C13 N3 C15 108.6(3) . . ?
C13 N3 C28 123.6(3) . . ?
C15 N3 C28 127.6(3) . . ?
C40 N5 C41 109.3(3) . . ?
C40 N5 C55 124.5(3) . . ?
C41 N5 C55 126.2(3) . . ?
C40 N6 C42 108.9(3) . . ?
C40 N6 C43 124.3(3) . . ?
C42 N6 C43 126.8(3) . . ?
F2 C1 F3 107.7(4) . . ?
F2 C1 F1 108.5(4) . . ?
F3 C1 F1 107.3(6) . . ?
F2 C1 S1 110.2(5) . . ?
F3 C1 S1 111.3(4) . . ?
F1 C1 S1 111.7(3) . . ?
F4 C2 F6 107.9(4) . . ?
F4 C2 F5 108.1(4) . . ?
F6 C2 F5 107.1(4) . . ?
F4 C2 S2 110.5(4) . . ?
F6 C2 S2 111.9(3) . . ?
F5 C2 S2 111.3(3) . . ?
F12 C4 F10 108.4(5) . . ?
F12 C4 F11 108.0(5) . . ?
F10 C4 F11 109.5(5) . . ?
F12 C4 S4 111.1(4) . . ?
F10 C4 S4 110.7(4) . . ?
F11 C4 S4 108.9(4) . . ?
O13 C5 C6 104.1(4) . . ?
C7 C6 C5 104.1(5) . . ?
C6 C7 C8 105.0(5) . . ?
O13 C8 C7 105.0(4) . . ?
O14 C9 C10 103.8(4) . . ?
C11 C10 C9 102.7(4) . . ?
C12 C11 C10 102.6(5) . . ?
O14 C12 C11 104.6(4) . . ?
N1 C13 N2 125.5(4) . . ?
N1 C13 N3 128.1(4) . . ?
N2 C13 N3 106.4(3) . . ?
C15 C14 N2 108.2(3) . . ?
C14 C15 N3 107.6(4) . . ?
C21 C16 C17 123.6(4) . . ?
C21 C16 N2 118.6(4) . . ?
C17 C16 N2 117.8(4) . . ?
C18 C17 C16 116.4(5) . . ?
C18 C17 C22 121.7(4) . . ?
C16 C17 C22 121.9(4) . . ?
C19 C18 C17 121.9(5) . . ?
C20 C19 C18 120.0(5) . . ?
C19 C20 C21 120.9(5) . . ?
C16 C21 C20 117.2(5) . . ?
C16 C21 C25 121.8(4) . . ?
C20 C21 C25 121.0(5) . . ?
C23 C22 C17 110.8(4) . . ?
C23 C22 C24 110.9(5) . . ?
C17 C22 C24 112.6(5) . . ?
C21 C25 C27 113.7(5) . . ?
C21 C25 C26 110.5(5) . . ?
C27 C25 C26 109.7(5) . . ?
C33 C28 C29 123.4(4) . . ?
C33 C28 N3 118.6(4) . . ?
C29 C28 N3 118.0(4) . . ?
C30 C29 C28 116.9(4) . . ?
C30 C29 C34 121.1(4) . . ?
C28 C29 C34 122.0(4) . . ?
C31 C30 C29 121.3(4) . . ?
C30 C31 C32 120.8(4) . . ?
C31 C32 C33 120.6(4) . . ?
C28 C33 C32 117.1(4) . . ?
C28 C33 C37 122.2(4) . . ?
C32 C33 C37 120.7(4) . . ?
C29 C34 C36 112.6(4) . . ?
C29 C34 C35 110.5(4) . . ?
C36 C34 C35 110.4(4) . . ?
C33 C37 C38 109.3(4) . . ?
C33 C37 C39 114.0(5) . . ?
C38 C37 C39 109.3(4) . . ?
N4 C40 N5 126.3(4) . . ?
N4 C40 N6 126.9(4) . . ?
N5 C40 N6 106.8(3) . . ?
C42 C41 N5 106.8(3) . . ?
C41 C42 N6 108.1(3) . . ?
C44 C43 C48 123.0(4) . . ?
C44 C43 N6 118.8(4) . . ?
C48 C43 N6 118.2(4) . . ?
C45 C44 C43 117.7(4) . . ?
C45 C44 C49 120.3(4) . . ?
C43 C44 C49 122.0(4) . . ?
C46 C45 C44 120.6(5) . . ?
C47 C46 C45 120.9(4) . . ?
C46 C47 C48 121.0(4) . . ?
C47 C48 C43 116.9(4) . . ?
C47 C48 C52 121.7(4) . . ?
C43 C48 C52 121.3(4) . . ?
C51 C49 C44 110.6(4) . . ?
C51 C49 C50 109.4(4) . . ?
C44 C49 C50 112.7(4) . . ?
C48 C52 C53 110.9(4) . . ?
C48 C52 C54 112.4(4) . . ?
C53 C52 C54 109.6(4) . . ?
C56 C55 C60 124.2(4) . . ?
C56 C55 N5 118.2(4) . . ?
C60 C55 N5 117.6(4) . . ?
C57 C56 C55 116.5(4) . . ?
C57 C56 C61 121.7(4) . . ?
C55 C56 C61 121.8(4) . . ?
C58 C57 C56 121.1(5) . . ?
C57 C58 C59 121.2(4) . . ?
C58 C59 C60 120.7(5) . . ?
C55 C60 C59 116.2(5) . . ?
C55 C60 C64 122.7(4) . . ?
C59 C60 C64 121.1(5) . . ?
C56 C61 C62 112.8(4) . . ?
C56 C61 C63 111.5(4) . . ?
C62 C61 C63 110.7(4) . . ?
C66 C64 C60 110.2(5) . . ?
C66 C64 C65 108.6(5) . . ?
C60 C64 C65 114.1(5) . . ?
S3B O7 Al2 140.1(3) . . ?
S3A O7 Al2 133.6(2) . . ?
O8B S3B O7 123.0(6) . . ?
O8B S3B O9B 119.0(8) . . ?
O7 S3B O9B 102.7(6) . . ?
O8B S3B C3B 111.2(10) . . ?
O7 S3B C3B 98.5(8) . . ?
O9B S3B C3B 97.8(9) . . ?
F7B C3B F9B 112(2) . . ?
F7B C3B F8B 108(2) . . ?
F9B C3B F8B 105(3) . . ?
F7B C3B S3B 117.0(15) . . ?
F9B C3B S3B 111(2) . . ?
F8B C3B S3B 102.6(18) . . ?
O8A S3A O9A 115.2(4) . . ?
O8A S3A O7 115.4(3) . . ?
O9A S3A O7 114.9(3) . . ?
O8A S3A C3A 106.2(5) . . ?
O9A S3A C3A 104.2(5) . . ?
O7 S3A C3A 98.2(4) . . ?
F8A C3A F7A 107.5(11) . . ?
F8A C3A F9A 108.9(12) . . ?
F7A C3A F9A 108.0(11) . . ?
F8A C3A S3A 114.4(10) . . ?
F7A C3A S3A 110.0(7) . . ?
F9A C3A S3A 107.9(9) . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.052



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2014_12_19_AT97_0ma
_database_code_depnum_ccdc_archive 'CCDC 1479386'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H75 Al N6'
_chemical_formula_weight         847.19

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   22.0069(19)
_cell_length_b                   11.7183(10)
_cell_length_c                   20.0358(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.4460(10)
_cell_angle_gamma                90
_cell_volume                     5096.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?

_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32942
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8897
_reflns_number_gt                7081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+2.2214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8897
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_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 0.26270(2) 1.00397(4) 0.36409(2) 0.02233(12) Uani 1 1 d . . . . .
N1 N 0.31789(6) 1.04536(12) 0.31450(7) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.40911(6) 0.92737(11) 0.32529(6) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.41328(6) 1.09777(12) 0.27986(6) 0.0213(3) Uani 1 1 d . . . . .
N4 N 0.19057(6) 0.95208(12) 0.32455(6) 0.0238(3) Uani 1 1 d . . . . .
N5 N 0.10162(6) 1.06940(12) 0.33265(6) 0.0217(3) Uani 1 1 d . . . . .
N6 N 0.08563(6) 0.90211(12) 0.28375(7) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.28323(9) 1.0242(2) 0.46180(9) 0.0407(5) Uani 1 1 d . . . . .
H1A H 0.2753 0.9529 0.4845 0.061 Uiso 1 1 calc R U . . .
H1B H 0.2578 1.0853 0.4761 0.061 Uiso 1 1 calc R U . . .
H1C H 0.3269 1.0445 0.4739 0.061 Uiso 1 1 calc R U . . .
C2 C 0.37324(7) 1.02625(14) 0.30802(7) 0.0207(3) Uani 1 1 d . . . . .
C3 C 0.46716(7) 0.94002(15) 0.30649(8) 0.0248(4) Uani 1 1 d . . . . .
H3 H 0.4993 0.8850 0.3125 0.030 Uiso 1 1 calc R U . . .
C4 C 0.46947(7) 1.04300(15) 0.27870(8) 0.0239(4) Uani 1 1 d . . . . .
H4 H 0.5035 1.0738 0.2611 0.029 Uiso 1 1 calc R U . . .
C5 C 0.38501(7) 0.82623(14) 0.35170(8) 0.0236(4) Uani 1 1 d . . . . .
C6 C 0.40280(8) 0.79848(15) 0.42030(8) 0.0271(4) Uani 1 1 d . . . . .
C7 C 0.37781(8) 0.69990(16) 0.44403(9) 0.0338(4) Uani 1 1 d . . . . .
H7 H 0.3896 0.6784 0.4900 0.041 Uiso 1 1 calc R U . . .
C8 C 0.33662(9) 0.63357(16) 0.40217(10) 0.0366(4) Uani 1 1 d . . . . .
H8 H 0.3197 0.5675 0.4197 0.044 Uiso 1 1 calc R U . . .
C9 C 0.31942(8) 0.66200(16) 0.33456(9) 0.0336(4) Uani 1 1 d . . . . .
H9 H 0.2908 0.6152 0.3062 0.040 Uiso 1 1 calc R U . . .
C10 C 0.34345(7) 0.75812(15) 0.30767(8) 0.0267(4) Uani 1 1 d . . . . .
C11 C 0.44936(8) 0.86933(16) 0.46728(8) 0.0301(4) Uani 1 1 d . . . . .
H11 H 0.4493 0.9482 0.4483 0.036 Uiso 1 1 calc R U . . .
C12 C 0.51422(8) 0.81905(18) 0.47017(9) 0.0392(5) Uani 1 1 d . . . . .
H12A H 0.5146 0.7400 0.4861 0.059 Uiso 1 1 calc R U . . .
H12B H 0.5438 0.8642 0.5013 0.059 Uiso 1 1 calc R U . . .
H12C H 0.5256 0.8209 0.4249 0.059 Uiso 1 1 calc R U . . .
C13 C 0.43438(9) 0.87789(18) 0.53932(9) 0.0375(5) Uani 1 1 d . . . . .
H13A H 0.3916 0.9028 0.5373 0.056 Uiso 1 1 calc R U . . .
H13B H 0.4620 0.9333 0.5654 0.056 Uiso 1 1 calc R U . . .
H13C H 0.4399 0.8030 0.5613 0.056 Uiso 1 1 calc R U . . .
C14 C 0.32662(8) 0.78814(16) 0.23285(8) 0.0293(4) Uani 1 1 d . . . . .
H14 H 0.3239 0.8732 0.2294 0.035 Uiso 1 1 calc R U . . .
C15 C 0.37742(9) 0.74915(18) 0.19364(9) 0.0376(5) Uani 1 1 d . . . . .
H15A H 0.4169 0.7821 0.2145 0.056 Uiso 1 1 calc R U . . .
H15B H 0.3674 0.7748 0.1466 0.056 Uiso 1 1 calc R U . . .
H15C H 0.3803 0.6657 0.1948 0.056 Uiso 1 1 calc R U . . .
C16 C 0.26439(9) 0.73979(19) 0.20002(10) 0.0413(5) Uani 1 1 d . . . . .
H16A H 0.2537 0.7696 0.1539 0.062 Uiso 1 1 calc R U . . .
H16B H 0.2327 0.7624 0.2265 0.062 Uiso 1 1 calc R U . . .
H16C H 0.2668 0.6563 0.1986 0.062 Uiso 1 1 calc R U . . .
C17 C 0.39444(7) 1.20099(14) 0.24354(8) 0.0218(3) Uani 1 1 d . . . . .
C18 C 0.36840(7) 1.19315(15) 0.17478(8) 0.0247(4) Uani 1 1 d . . . . .
C19 C 0.35152(8) 1.29445(16) 0.14022(8) 0.0287(4) Uani 1 1 d . . . . .
H19 H 0.3344 1.2917 0.0935 0.034 Uiso 1 1 calc R U . . .
C20 C 0.35917(8) 1.39882(16) 0.17255(9) 0.0294(4) Uani 1 1 d . . . . .
H20 H 0.3472 1.4669 0.1481 0.035 Uiso 1 1 calc R U . . .
C21 C 0.38443(8) 1.40437(15) 0.24078(8) 0.0276(4) Uani 1 1 d . . . . .
H21 H 0.3892 1.4764 0.2627 0.033 Uiso 1 1 calc R U . . .
C22 C 0.40279(7) 1.30580(15) 0.27744(8) 0.0235(4) Uani 1 1 d . . . . .
C23 C 0.42710(7) 1.31143(15) 0.35302(8) 0.0263(4) Uani 1 1 d . . . . .
H23 H 0.4516 1.2405 0.3657 0.032 Uiso 1 1 calc R U . . .
C24 C 0.37233(8) 1.31109(17) 0.39151(9) 0.0333(4) Uani 1 1 d . . . . .
H24A H 0.3470 1.3790 0.3792 0.050 Uiso 1 1 calc R U . . .
H24B H 0.3876 1.3116 0.4403 0.050 Uiso 1 1 calc R U . . .
H24C H 0.3475 1.2424 0.3796 0.050 Uiso 1 1 calc R U . . .
C25 C 0.46920(8) 1.41353(17) 0.37359(9) 0.0356(4) Uani 1 1 d . . . . .
H25A H 0.4454 1.4843 0.3654 0.053 Uiso 1 1 calc R U . . .
H25B H 0.5027 1.4140 0.3468 0.053 Uiso 1 1 calc R U . . .
H25C H 0.4865 1.4078 0.4218 0.053 Uiso 1 1 calc R U . . .
C26 C 0.35591(8) 1.07873(16) 0.13964(8) 0.0297(4) Uani 1 1 d . . . . .
H26 H 0.3782 1.0187 0.1697 0.036 Uiso 1 1 calc R U . . .
C27 C 0.37913(11) 1.07393(18) 0.07182(9) 0.0457(5) Uani 1 1 d . . . . .
H27A H 0.3564 1.1294 0.0406 0.068 Uiso 1 1 calc R U . . .
H27B H 0.3727 0.9971 0.0527 0.068 Uiso 1 1 calc R U . . .
H27C H 0.4232 1.0923 0.0787 0.068 Uiso 1 1 calc R U . . .
C28 C 0.28685(9) 1.05180(18) 0.13005(10) 0.0405(5) Uani 1 1 d . . . . .
H28A H 0.2733 1.0504 0.1742 0.061 Uiso 1 1 calc R U . . .
H28B H 0.2792 0.9772 0.1082 0.061 Uiso 1 1 calc R U . . .
H28C H 0.2639 1.1106 0.1016 0.061 Uiso 1 1 calc R U . . .
C29 C 0.13335(7) 0.97249(14) 0.31512(7) 0.0209(3) Uani 1 1 d . . . . .
C30 C 0.02853(7) 0.95507(15) 0.28221(8) 0.0265(4) Uani 1 1 d . . . . .
H30 H -0.0104 0.9242 0.2632 0.032 Uiso 1 1 calc R U . . .
C31 C 0.03824(7) 1.05661(15) 0.31217(8) 0.0252(4) Uani 1 1 d . . . . .
H31 H 0.0075 1.1106 0.3184 0.030 Uiso 1 1 calc R U . . .
C32 C 0.09634(7) 0.79609(14) 0.25231(8) 0.0236(4) Uani 1 1 d . . . . .
C33 C 0.09289(7) 0.79322(15) 0.18176(8) 0.0267(4) Uani 1 1 d . . . . .
C34 C 0.10625(8) 0.69019(16) 0.15253(9) 0.0300(4) Uani 1 1 d . . . . .
H34 H 0.1041 0.6857 0.1048 0.036 Uiso 1 1 calc R U . . .
C35 C 0.12262(8) 0.59453(16) 0.19171(9) 0.0323(4) Uani 1 1 d . . . . .
H35 H 0.1326 0.5256 0.1710 0.039 Uiso 1 1 calc R U . . .
C36 C 0.12443(8) 0.59888(16) 0.26093(9) 0.0312(4) Uani 1 1 d . . . . .
H36 H 0.1351 0.5323 0.2873 0.037 Uiso 1 1 calc R U . . .
C37 C 0.11090(7) 0.69938(15) 0.29268(8) 0.0272(4) Uani 1 1 d . . . . .
C38 C 0.07620(8) 0.89766(16) 0.13792(9) 0.0328(4) Uani 1 1 d . . . . .
H38 H 0.0610 0.9576 0.1667 0.039 Uiso 1 1 calc R U . . .
C39 C 0.02453(11) 0.8718(2) 0.07929(11) 0.0557(6) Uani 1 1 d . . . . .
H39A H 0.0384 0.8136 0.0500 0.084 Uiso 1 1 calc R U . . .
H39B H 0.0136 0.9415 0.0531 0.084 Uiso 1 1 calc R U . . .
H39C H -0.0116 0.8435 0.0971 0.084 Uiso 1 1 calc R U . . .
C40 C 0.13264(11) 0.9451(2) 0.11246(14) 0.0653(7) Uani 1 1 d . . . . .
H40A H 0.1484 0.8880 0.0839 0.098 Uiso 1 1 calc R U . . .
H40B H 0.1646 0.9633 0.1511 0.098 Uiso 1 1 calc R U . . .
H40C H 0.1213 1.0144 0.0860 0.098 Uiso 1 1 calc R U . . .
C41 C 0.11092(8) 0.70173(17) 0.36859(8) 0.0326(4) Uani 1 1 d . . . . .
H41 H 0.0974 0.7794 0.3808 0.039 Uiso 1 1 calc R U . . .
C42 C 0.06469(11) 0.6140(2) 0.38813(11) 0.0633(7) Uani 1 1 d . . . . .
H42A H 0.0770 0.5371 0.3765 0.095 Uiso 1 1 calc R U . . .
H42B H 0.0234 0.6308 0.3634 0.095 Uiso 1 1 calc R U . . .
H42C H 0.0642 0.6184 0.4369 0.095 Uiso 1 1 calc R U . . .
C43 C 0.17430(10) 0.6798(2) 0.40877(10) 0.0533(6) Uani 1 1 d . . . . .
H43A H 0.1729 0.6882 0.4572 0.080 Uiso 1 1 calc R U . . .
H43B H 0.2036 0.7349 0.3954 0.080 Uiso 1 1 calc R U . . .
H43C H 0.1874 0.6022 0.3997 0.080 Uiso 1 1 calc R U . . .
C44 C 0.13187(7) 1.16334(14) 0.36995(8) 0.0226(4) Uani 1 1 d . . . . .
C45 C 0.12548(8) 1.17667(15) 0.43836(8) 0.0280(4) Uani 1 1 d . . . . .
C46 C 0.15652(9) 1.26764(17) 0.47333(9) 0.0361(4) Uani 1 1 d . . . . .
H46 H 0.1527 1.2798 0.5193 0.043 Uiso 1 1 calc R U . . .
C47 C 0.19275(9) 1.34067(17) 0.44270(10) 0.0406(5) Uani 1 1 d . . . . .
H47 H 0.2139 1.4015 0.4679 0.049 Uiso 1 1 calc R U . . .
C48 C 0.19841(8) 1.32558(16) 0.37530(9) 0.0341(4) Uani 1 1 d . . . . .
H48 H 0.2238 1.3760 0.3550 0.041 Uiso 1 1 calc R U . . .
C49 C 0.16751(7) 1.23783(15) 0.33698(8) 0.0251(4) Uani 1 1 d . . . . .
C50 C 0.08769(8) 1.09241(17) 0.47225(9) 0.0339(4) Uani 1 1 d . . . . .
H50 H 0.0495 1.0753 0.4393 0.041 Uiso 1 1 calc R U . . .
C51 C 0.12213(10) 0.98016(18) 0.48798(10) 0.0440(5) Uani 1 1 d . . . . .
H51A H 0.1369 0.9526 0.4473 0.066 Uiso 1 1 calc R U . . .
H51B H 0.0943 0.9235 0.5026 0.066 Uiso 1 1 calc R U . . .
H51C H 0.1573 0.9923 0.5241 0.066 Uiso 1 1 calc R U . . .
C52 C 0.06754(10) 1.1384(2) 0.53666(10) 0.0498(6) Uani 1 1 d . . . . .
H52A H 0.1038 1.1483 0.5718 0.075 Uiso 1 1 calc R U . . .
H52B H 0.0390 1.0843 0.5524 0.075 Uiso 1 1 calc R U . . .
H52C H 0.0469 1.2121 0.5270 0.075 Uiso 1 1 calc R U . . .
C53 C 0.17028(8) 1.22282(15) 0.26187(8) 0.0272(4) Uani 1 1 d . . . . .
H53 H 0.1775 1.1400 0.2540 0.033 Uiso 1 1 calc R U . . .
C54 C 0.22216(8) 1.28957(17) 0.23757(10) 0.0375(5) Uani 1 1 d . . . . .
H54A H 0.2158 1.3715 0.2435 0.056 Uiso 1 1 calc R U . . .
H54B H 0.2222 1.2733 0.1896 0.056 Uiso 1 1 calc R U . . .
H54C H 0.2618 1.2667 0.2640 0.056 Uiso 1 1 calc R U . . .
C55 C 0.10843(8) 1.25536(18) 0.21857(9) 0.0356(4) Uani 1 1 d . . . . .
H55A H 0.1017 1.3377 0.2221 0.053 Uiso 1 1 calc R U . . .
H55B H 0.0750 1.2140 0.2348 0.053 Uiso 1 1 calc R U . . .
H55C H 0.1091 1.2351 0.1712 0.053 Uiso 1 1 calc R 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
Al1 N1 1.7589(14) . ?
Al1 N4 1.7618(14) . ?
Al1 C1 1.9499(18) . ?
N1 C2 1.266(2) . ?
N2 C3 1.398(2) . ?
N2 C2 1.413(2) . ?
N2 C5 1.435(2) . ?
N3 C4 1.397(2) . ?
N3 C2 1.400(2) . ?
N3 C17 1.437(2) . ?
N4 C29 1.265(2) . ?
N5 C31 1.396(2) . ?
N5 C29 1.408(2) . ?
N5 C44 1.432(2) . ?
N6 C30 1.397(2) . ?
N6 C29 1.401(2) . ?
N6 C32 1.430(2) . ?
C3 C4 1.333(2) . ?
C5 C6 1.404(2) . ?
C5 C10 1.410(2) . ?
C6 C7 1.396(2) . ?
C6 C11 1.519(2) . ?
C7 C8 1.371(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.390(2) . ?
C10 C14 1.525(2) . ?
C11 C13 1.536(2) . ?
C11 C12 1.536(2) . ?
C14 C16 1.527(2) . ?
C14 C15 1.538(2) . ?
C17 C22 1.401(2) . ?
C17 C18 1.406(2) . ?
C18 C19 1.394(2) . ?
C18 C26 1.518(2) . ?
C19 C20 1.381(3) . ?
C20 C21 1.390(2) . ?
C21 C22 1.393(2) . ?
C22 C23 1.522(2) . ?
C23 C25 1.528(2) . ?
C23 C24 1.534(2) . ?
C26 C27 1.529(2) . ?
C26 C28 1.533(3) . ?
C30 C31 1.334(2) . ?
C32 C37 1.399(2) . ?
C32 C33 1.403(2) . ?
C33 C34 1.394(2) . ?
C33 C38 1.516(2) . ?
C34 C35 1.382(3) . ?
C35 C36 1.382(2) . ?
C36 C37 1.394(2) . ?
C37 C41 1.521(2) . ?
C38 C40 1.523(3) . ?
C38 C39 1.525(3) . ?
C41 C43 1.513(3) . ?
C41 C42 1.541(3) . ?
C44 C49 1.408(2) . ?
C44 C45 1.409(2) . ?
C45 C46 1.392(3) . ?
C45 C50 1.521(3) . ?
C46 C47 1.380(3) . ?
C47 C48 1.388(3) . ?
C48 C49 1.392(2) . ?
C49 C53 1.526(2) . ?
C50 C51 1.525(3) . ?
C50 C52 1.530(3) . ?
C53 C54 1.528(2) . ?
C53 C55 1.537(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N4 119.72(7) . . ?
N1 Al1 C1 117.77(8) . . ?
N4 Al1 C1 122.45(7) . . ?
C2 N1 Al1 140.75(12) . . ?
C3 N2 C2 110.22(13) . . ?
C3 N2 C5 126.63(13) . . ?
C2 N2 C5 122.85(13) . . ?
C4 N3 C2 110.43(13) . . ?
C4 N3 C17 124.12(13) . . ?
C2 N3 C17 124.02(13) . . ?
C29 N4 Al1 143.43(13) . . ?
C31 N5 C29 110.66(13) . . ?
C31 N5 C44 126.34(13) . . ?
C29 N5 C44 122.90(13) . . ?
C30 N6 C29 110.72(14) . . ?
C30 N6 C32 126.07(13) . . ?
C29 N6 C32 122.94(13) . . ?
N1 C2 N3 127.97(15) . . ?
N1 C2 N2 128.92(15) . . ?
N3 C2 N2 103.08(12) . . ?
C4 C3 N2 107.92(14) . . ?
C3 C4 N3 108.32(14) . . ?
C6 C5 C10 121.97(16) . . ?
C6 C5 N2 119.46(15) . . ?
C10 C5 N2 118.56(14) . . ?
C7 C6 C5 117.57(16) . . ?
C7 C6 C11 120.30(15) . . ?
C5 C6 C11 122.08(15) . . ?
C8 C7 C6 121.25(17) . . ?
C7 C8 C9 120.58(17) . . ?
C8 C9 C10 120.88(17) . . ?
C9 C10 C5 117.73(16) . . ?
C9 C10 C14 121.43(16) . . ?
C5 C10 C14 120.83(15) . . ?
C6 C11 C13 113.01(15) . . ?
C6 C11 C12 109.98(15) . . ?
C13 C11 C12 109.33(14) . . ?
C10 C14 C16 113.19(15) . . ?
C10 C14 C15 110.73(14) . . ?
C16 C14 C15 110.21(15) . . ?
C22 C17 C18 122.17(15) . . ?
C22 C17 N3 119.24(14) . . ?
C18 C17 N3 118.60(14) . . ?
C19 C18 C17 117.64(15) . . ?
C19 C18 C26 120.56(14) . . ?
C17 C18 C26 121.72(15) . . ?
C20 C19 C18 121.27(15) . . ?
C19 C20 C21 120.06(16) . . ?
C20 C21 C22 120.96(16) . . ?
C21 C22 C17 117.89(15) . . ?
C21 C22 C23 120.85(15) . . ?
C17 C22 C23 121.13(14) . . ?
C22 C23 C25 113.63(14) . . ?
C22 C23 C24 108.85(13) . . ?
C25 C23 C24 110.99(14) . . ?
C18 C26 C27 112.52(15) . . ?
C18 C26 C28 109.88(15) . . ?
C27 C26 C28 110.49(16) . . ?
N4 C29 N6 127.62(15) . . ?
N4 C29 N5 129.62(15) . . ?
N6 C29 N5 102.76(13) . . ?
C31 C30 N6 108.00(14) . . ?
C30 C31 N5 107.86(14) . . ?
C37 C32 C33 122.17(15) . . ?
C37 C32 N6 119.21(14) . . ?
C33 C32 N6 118.62(15) . . ?
C34 C33 C32 117.62(16) . . ?
C34 C33 C38 120.23(15) . . ?
C32 C33 C38 122.15(15) . . ?
C35 C34 C33 121.13(16) . . ?
C36 C35 C34 120.14(17) . . ?
C35 C36 C37 121.07(17) . . ?
C36 C37 C32 117.81(15) . . ?
C36 C37 C41 120.44(16) . . ?
C32 C37 C41 121.73(15) . . ?
C33 C38 C40 110.80(16) . . ?
C33 C38 C39 111.39(16) . . ?
C40 C38 C39 111.13(18) . . ?
C43 C41 C37 112.20(16) . . ?
C43 C41 C42 109.94(17) . . ?
C37 C41 C42 110.49(15) . . ?
C49 C44 C45 122.66(15) . . ?
C49 C44 N5 118.60(14) . . ?
C45 C44 N5 118.73(15) . . ?
C46 C45 C44 117.08(16) . . ?
C46 C45 C50 122.13(15) . . ?
C44 C45 C50 120.76(15) . . ?
C47 C46 C45 121.52(17) . . ?
C46 C47 C48 120.28(17) . . ?
C47 C48 C49 121.14(18) . . ?
C48 C49 C44 117.28(15) . . ?
C48 C49 C53 122.28(16) . . ?
C44 C49 C53 120.43(15) . . ?
C45 C50 C51 111.26(15) . . ?
C45 C50 C52 113.79(17) . . ?
C51 C50 C52 109.42(16) . . ?
C49 C53 C54 114.08(15) . . ?
C49 C53 C55 110.67(14) . . ?
C54 C53 C55 109.38(14) . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.037



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2015_08_04_AT_Alcation_0m
_database_code_depnum_ccdc_archive 'CCDC 1479387'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 F3 N3 O3 S'
_chemical_formula_weight         553.67

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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

_cell_length_a                   10.5014(8)
_cell_length_b                   14.0346(10)
_cell_length_c                   20.5119(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3023.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.71

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20332
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5314
_reflns_number_gt                4829
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+0.9700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5314
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_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
N1 N 0.9224(2) 0.4877(2) 0.55343(12) 0.0316(5) Uani 1 1 d . . . . .
H1A H 0.917(3) 0.433(2) 0.5305(17) 0.040(9) Uiso 1 1 d . . . . .
H1B H 0.906(3) 0.538(2) 0.5317(16) 0.037(9) Uiso 1 1 d . . . . .
N2 N 0.8768(2) 0.56621(16) 0.65367(11) 0.0268(5) Uani 1 1 d . . . . .
N3 N 0.9020(2) 0.41300(16) 0.65681(11) 0.0248(5) Uani 1 1 d . . . . .
C1 C 0.9000(2) 0.48884(19) 0.61735(12) 0.0256(6) Uani 1 1 d . . . . .
C2 C 0.8656(3) 0.5381(2) 0.71866(14) 0.0300(6) Uani 1 1 d . . . . .
H2 H 0.8501 0.5787 0.7548 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8805(3) 0.4441(2) 0.72073(14) 0.0301(6) Uani 1 1 d . . . . .
H3 H 0.8773 0.4052 0.7586 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8643(3) 0.66274(19) 0.62987(13) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.9744(3) 0.7170(2) 0.62398(14) 0.0323(7) Uani 1 1 d . . . . .
C6 C 0.9587(3) 0.8118(2) 0.60564(17) 0.0403(7) Uani 1 1 d . . . . .
H6 H 1.0311 0.8519 0.6013 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8379(3) 0.8481(2) 0.59362(15) 0.0396(7) Uani 1 1 d . . . . .
H7 H 0.8285 0.9134 0.5822 0.048 Uiso 1 1 calc R U . . .
C8 C 0.7313(3) 0.7909(2) 0.59804(15) 0.0337(7) Uani 1 1 d . . . . .
H8 H 0.6499 0.8167 0.5883 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7419(2) 0.6963(2) 0.61647(14) 0.0272(6) Uani 1 1 d . . . . .
C10 C 1.1063(3) 0.6734(3) 0.63523(17) 0.0469(9) Uani 1 1 d . . . . .
H10 H 1.0900 0.6045 0.6446 0.056 Uiso 1 1 calc R U . . .
C11 C 1.1847(3) 0.6740(3) 0.57470(18) 0.0501(9) Uani 1 1 d . . . . .
H11A H 1.2048 0.7399 0.5627 0.075 Uiso 1 1 calc R U . . .
H11B H 1.1371 0.6437 0.5392 0.075 Uiso 1 1 calc R U . . .
H11C H 1.2639 0.6388 0.5823 0.075 Uiso 1 1 calc R U . . .
C12 C 1.1688(4) 0.7105(3) 0.6942(2) 0.0700(13) Uani 1 1 d . . . . .
H12A H 1.2483 0.6757 0.7017 0.105 Uiso 1 1 calc R U . . .
H12B H 1.1122 0.7022 0.7318 0.105 Uiso 1 1 calc R U . . .
H12C H 1.1875 0.7784 0.6883 0.105 Uiso 1 1 calc R U . . .
C13 C 0.6253(3) 0.6321(2) 0.62127(16) 0.0351(7) Uani 1 1 d . . . . .
H13 H 0.6509 0.5731 0.6453 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5813(3) 0.6024(3) 0.55301(19) 0.0585(10) Uani 1 1 d . . . . .
H14A H 0.5544 0.6590 0.5286 0.088 Uiso 1 1 calc R U . . .
H14B H 0.5095 0.5580 0.5567 0.088 Uiso 1 1 calc R U . . .
H14C H 0.6516 0.5712 0.5300 0.088 Uiso 1 1 calc R U . . .
C15 C 0.5172(3) 0.6784(3) 0.65871(17) 0.0445(8) Uani 1 1 d . . . . .
H15A H 0.5489 0.7012 0.7009 0.067 Uiso 1 1 calc R U . . .
H15B H 0.4494 0.6316 0.6659 0.067 Uiso 1 1 calc R U . . .
H15C H 0.4837 0.7322 0.6336 0.067 Uiso 1 1 calc R U . . .
C16 C 0.9273(3) 0.31618(19) 0.63670(13) 0.0261(6) Uani 1 1 d . . . . .
C17 C 1.0533(3) 0.2836(2) 0.63996(14) 0.0279(6) Uani 1 1 d . . . . .
C18 C 1.0743(3) 0.1888(2) 0.62305(14) 0.0333(7) Uani 1 1 d . . . . .
H18 H 1.1583 0.1637 0.6245 0.040 Uiso 1 1 calc R U . . .
C19 C 0.9746(3) 0.1306(2) 0.60422(17) 0.0382(7) Uani 1 1 d . . . . .
H19 H 0.9907 0.0658 0.5937 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8518(3) 0.1656(2) 0.60045(16) 0.0382(7) Uani 1 1 d . . . . .
H20 H 0.7850 0.1247 0.5866 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8245(3) 0.2601(2) 0.61665(14) 0.0313(6) Uani 1 1 d . . . . .
C22 C 1.1632(3) 0.3474(2) 0.66035(15) 0.0328(7) Uani 1 1 d . . . . .
H22 H 1.1270 0.4101 0.6743 0.039 Uiso 1 1 calc R U . . .
C23 C 1.2363(3) 0.3057(3) 0.71783(17) 0.0477(8) Uani 1 1 d . . . . .
H23A H 1.1778 0.2953 0.7544 0.072 Uiso 1 1 calc R U . . .
H23B H 1.3034 0.3501 0.7311 0.072 Uiso 1 1 calc R U . . .
H23C H 1.2746 0.2449 0.7050 0.072 Uiso 1 1 calc R U . . .
C24 C 1.2530(3) 0.3654(3) 0.60282(18) 0.0519(9) Uani 1 1 d . . . . .
H24A H 1.2907 0.3049 0.5887 0.078 Uiso 1 1 calc R U . . .
H24B H 1.3207 0.4092 0.6163 0.078 Uiso 1 1 calc R U . . .
H24C H 1.2050 0.3935 0.5666 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6887(2) 0.2988(2) 0.61351(17) 0.0380(7) Uani 1 1 d . . . . .
H25 H 0.6892 0.3700 0.6152 0.046 Uiso 1 1 calc R U . A 1
C26A C 0.614(2) 0.260(2) 0.6676(13) 0.069(8) Uani 0.49(5) 1 d . . P B 1
H26A H 0.6181 0.1900 0.6667 0.104 Uiso 0.49(5) 1 calc R U P B 1
H26B H 0.5248 0.2800 0.6632 0.104 Uiso 0.49(5) 1 calc R U P B 1
H26C H 0.6480 0.2831 0.7090 0.104 Uiso 0.49(5) 1 calc R U P B 1
C27A C 0.625(2) 0.263(3) 0.5477(9) 0.065(6) Uani 0.49(5) 1 d . . P B 1
H27A H 0.6163 0.1932 0.5490 0.098 Uiso 0.49(5) 1 calc R U P B 1
H27B H 0.6790 0.2808 0.5107 0.098 Uiso 0.49(5) 1 calc R U P B 1
H27C H 0.5409 0.2919 0.5428 0.098 Uiso 0.49(5) 1 calc R U P B 1
C26B C 0.596(2) 0.2493(18) 0.6606(11) 0.053(5) Uani 0.51(5) 1 d . . P B 2
H26D H 0.5136 0.2820 0.6595 0.079 Uiso 0.51(5) 1 calc R U P B 2
H26E H 0.6306 0.2515 0.7049 0.079 Uiso 0.51(5) 1 calc R U P B 2
H26F H 0.5847 0.1827 0.6473 0.079 Uiso 0.51(5) 1 calc R U P B 2
C27B C 0.6376(17) 0.3091(19) 0.5459(9) 0.052(4) Uani 0.51(5) 1 d . . P B 2
H27D H 0.6935 0.3511 0.5207 0.078 Uiso 0.51(5) 1 calc R U P B 2
H27E H 0.5519 0.3365 0.5477 0.078 Uiso 0.51(5) 1 calc R U P B 2
H27F H 0.6340 0.2463 0.5251 0.078 Uiso 0.51(5) 1 calc R U P B 2
S1 S 0.83955(6) 0.51719(5) 0.39559(3) 0.02781(16) Uani 1 1 d . . . . .
F1 F 0.92878(19) 0.44671(14) 0.28685(10) 0.0528(5) Uani 1 1 d . . . . .
F2 F 1.07163(17) 0.50851(16) 0.34880(11) 0.0653(6) Uani 1 1 d . . . . .
F3 F 0.9451(2) 0.59841(15) 0.29416(11) 0.0685(7) Uani 1 1 d . . . . .
O1 O 0.8574(2) 0.42393(13) 0.42369(10) 0.0366(5) Uani 1 1 d . . . . .
O2 O 0.71893(18) 0.53155(16) 0.36389(10) 0.0397(5) Uani 1 1 d . . . . .
O3 O 0.8827(2) 0.59490(14) 0.43614(10) 0.0394(5) Uani 1 1 d . . . . .
C28 C 0.9521(3) 0.5181(2) 0.32819(16) 0.0409(7) 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
N1 C1 1.332(4) . ?
N2 C1 1.339(3) . ?
N2 C2 1.395(4) . ?
N2 C4 1.446(4) . ?
N3 C1 1.337(3) . ?
N3 C3 1.400(4) . ?
N3 C16 1.445(3) . ?
C2 C3 1.329(4) . ?
C4 C5 1.390(4) . ?
C4 C9 1.396(4) . ?
C5 C6 1.393(4) . ?
C5 C10 1.531(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.381(4) . ?
C8 C9 1.385(4) . ?
C9 C13 1.524(4) . ?
C10 C12 1.472(5) . ?
C10 C11 1.490(5) . ?
C13 C15 1.517(4) . ?
C13 C14 1.532(5) . ?
C16 C21 1.398(4) . ?
C16 C17 1.402(4) . ?
C17 C18 1.393(4) . ?
C17 C22 1.519(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.382(4) . ?
C20 C21 1.397(4) . ?
C21 C25 1.528(4) . ?
C22 C23 1.523(4) . ?
C22 C24 1.532(4) . ?
C25 C26A 1.47(2) . ?
C25 C27B 1.493(17) . ?
C25 C26B 1.538(18) . ?
C25 C27A 1.589(19) . ?
S1 O2 1.438(2) . ?
S1 O1 1.442(2) . ?
S1 O3 1.445(2) . ?
S1 C28 1.819(3) . ?
F1 C28 1.335(4) . ?
F2 C28 1.332(4) . ?
F3 C28 1.328(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
C1 N2 C2 108.5(2) . . ?
C1 N2 C4 126.0(2) . . ?
C2 N2 C4 125.5(2) . . ?
C1 N3 C3 108.4(2) . . ?
C1 N3 C16 125.4(2) . . ?
C3 N3 C16 126.1(2) . . ?
N1 C1 N3 125.7(3) . . ?
N1 C1 N2 126.1(3) . . ?
N3 C1 N2 108.1(2) . . ?
C3 C2 N2 107.5(3) . . ?
C2 C3 N3 107.4(3) . . ?
C5 C4 C9 124.3(2) . . ?
C5 C4 N2 117.8(2) . . ?
C9 C4 N2 117.8(2) . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 C10 121.4(3) . . ?
C6 C5 C10 122.0(3) . . ?
C7 C6 C5 120.4(3) . . ?
C8 C7 C6 121.0(3) . . ?
C7 C8 C9 120.7(3) . . ?
C8 C9 C4 116.8(3) . . ?
C8 C9 C13 121.4(2) . . ?
C4 C9 C13 121.8(2) . . ?
C12 C10 C11 115.8(3) . . ?
C12 C10 C5 112.7(3) . . ?
C11 C10 C5 111.8(3) . . ?
C15 C13 C9 112.4(3) . . ?
C15 C13 C14 110.7(3) . . ?
C9 C13 C14 110.2(3) . . ?
C21 C16 C17 124.0(3) . . ?
C21 C16 N3 118.2(2) . . ?
C17 C16 N3 117.8(2) . . ?
C18 C17 C16 116.7(3) . . ?
C18 C17 C22 120.8(2) . . ?
C16 C17 C22 122.6(2) . . ?
C19 C18 C17 120.9(3) . . ?
C20 C19 C18 120.8(3) . . ?
C19 C20 C21 121.1(3) . . ?
C20 C21 C16 116.5(3) . . ?
C20 C21 C25 121.3(3) . . ?
C16 C21 C25 122.2(3) . . ?
C17 C22 C23 111.7(2) . . ?
C17 C22 C24 110.7(3) . . ?
C23 C22 C24 110.5(2) . . ?
C26A C25 C21 109.7(9) . . ?
C27B C25 C21 114.1(8) . . ?
C27B C25 C26B 113.5(12) . . ?
C21 C25 C26B 113.8(8) . . ?
C26A C25 C27A 107.3(16) . . ?
C21 C25 C27A 108.3(7) . . ?
O2 S1 O1 114.98(13) . . ?
O2 S1 O3 115.52(14) . . ?
O1 S1 O3 114.47(12) . . ?
O2 S1 C28 103.15(14) . . ?
O1 S1 C28 103.03(14) . . ?
O3 S1 C28 103.23(14) . . ?
F3 C28 F2 107.7(3) . . ?
F3 C28 F1 107.0(3) . . ?
F2 C28 F1 107.4(3) . . ?
F3 C28 S1 111.7(2) . . ?
F2 C28 S1 111.8(2) . . ?
F1 C28 S1 111.0(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.90(3) 2.28(3) 2.890(3) 125(3) .
N1 H1B S1 0.86(3) 2.89(3) 3.378(2) 118(2) .
N1 H1B O3 0.86(3) 2.13(3) 2.868(3) 144(3) .
C3 H3 O2 0.95 2.54 3.135(3) 120.5 2_665

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.072



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM103_0m
_database_code_depnum_ccdc_archive 'CCDC 1479388'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H79 Al N6'
_chemical_formula_weight         863.23

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_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                   12.9094(10)
_cell_length_b                   18.6830(14)
_cell_length_c                   21.6167(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.0500(10)
_cell_angle_gamma                90
_cell_volume                     5213.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    8789
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      23.22

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50368
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9160
_reflns_number_gt                5791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+1.8314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9160
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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_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 -0.00900(5) 0.32397(4) 0.14666(3) 0.02460(17) Uani 1 1 d . . . . .
N1 N -0.05694(14) 0.28146(9) 0.21687(8) 0.0250(4) Uani 1 1 d . . . . .
N2 N -0.23764(14) 0.26072(10) 0.24223(8) 0.0269(5) Uani 1 1 d . . . . .
N3 N -0.12101(14) 0.23053(10) 0.31198(8) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.09546(14) 0.25130(10) 0.12609(9) 0.0235(4) Uani 1 1 d . . . . .
H1 H 0.0970(18) 0.2236(13) 0.1580(11) 0.035(7) Uiso 1 1 d . . . . .
N5 N 0.26998(14) 0.21164(10) 0.11307(8) 0.0243(4) Uani 1 1 d . . . . .
N6 N 0.20702(13) 0.27832(9) 0.03927(8) 0.0233(4) Uani 1 1 d . . . . .
C1 C -0.09990(19) 0.33931(14) 0.07482(11) 0.0395(7) Uani 1 1 d . . . . .
H1A H -0.0604 0.3621 0.0415 0.059 Uiso 1 1 calc R U . . .
H1B H -0.1578 0.3703 0.0867 0.059 Uiso 1 1 calc R U . . .
H1C H -0.1268 0.2932 0.0604 0.059 Uiso 1 1 calc R U . . .
C2 C 0.0735(2) 0.41069(13) 0.16647(12) 0.0418(7) Uani 1 1 d . . . . .
H2A H 0.1188 0.4222 0.1315 0.063 Uiso 1 1 calc R U . . .
H2B H 0.1157 0.4017 0.2034 0.063 Uiso 1 1 calc R U . . .
H2C H 0.0267 0.4510 0.1743 0.063 Uiso 1 1 calc R U . . .
C3 C -0.12894(17) 0.26123(11) 0.25186(10) 0.0240(5) Uani 1 1 d . . . . .
C4 C -0.28904(19) 0.23036(13) 0.29247(11) 0.0309(6) Uani 1 1 d . . . . .
H4 H -0.3617 0.2234 0.2958 0.037 Uiso 1 1 calc R U . . .
C5 C -0.21888(18) 0.21279(12) 0.33483(11) 0.0300(6) Uani 1 1 d . . . . .
H5 H -0.2329 0.1918 0.3740 0.036 Uiso 1 1 calc R U . . .
C6 C 0.18277(17) 0.24787(11) 0.09515(10) 0.0211(5) Uani 1 1 d . . . . .
C7 C 0.34770(18) 0.22012(13) 0.06920(11) 0.0320(6) Uani 1 1 d . . . . .
H7 H 0.4156 0.2006 0.0711 0.038 Uiso 1 1 calc R U . . .
C8 C 0.30931(18) 0.26076(13) 0.02394(11) 0.0310(6) Uani 1 1 d . . . . .
H8 H 0.3451 0.2753 -0.0123 0.037 Uiso 1 1 calc R U . . .
C9 C -0.28859(17) 0.28655(12) 0.18766(10) 0.0268(5) Uani 1 1 d . . . . .
C10 C -0.30494(17) 0.36034(13) 0.18156(11) 0.0293(6) Uani 1 1 d . . . . .
C11 C -0.36045(18) 0.38344(14) 0.12975(11) 0.0353(6) Uani 1 1 d . . . . .
H11 H -0.3744 0.4330 0.1247 0.042 Uiso 1 1 calc R U . . .
C12 C -0.39533(19) 0.33564(15) 0.08573(12) 0.0381(7) Uani 1 1 d . . . . .
H12 H -0.4326 0.3525 0.0507 0.046 Uiso 1 1 calc R U . . .
C13 C -0.37621(19) 0.26359(14) 0.09246(11) 0.0368(6) Uani 1 1 d . . . . .
H13 H -0.4000 0.2312 0.0617 0.044 Uiso 1 1 calc R U . . .
C14 C -0.32265(18) 0.23737(13) 0.14359(11) 0.0313(6) Uani 1 1 d . . . . .
C15 C -0.26550(19) 0.41285(13) 0.22963(12) 0.0362(6) Uani 1 1 d . . . . .
H15 H -0.2049 0.3898 0.2505 0.043 Uiso 1 1 calc R U . . .
C16 C -0.2272(2) 0.48330(14) 0.20226(13) 0.0494(8) Uani 1 1 d . . . . .
H16A H -0.1759 0.4734 0.1700 0.074 Uiso 1 1 calc R U . . .
H16B H -0.1954 0.5123 0.2349 0.074 Uiso 1 1 calc R U . . .
H16C H -0.2858 0.5094 0.1843 0.074 Uiso 1 1 calc R U . . .
C17 C -0.3465(2) 0.42647(16) 0.27909(13) 0.0560(8) Uani 1 1 d . . . . .
H17A H -0.4066 0.4503 0.2605 0.084 Uiso 1 1 calc R U . . .
H17B H -0.3171 0.4571 0.3114 0.084 Uiso 1 1 calc R U . . .
H17C H -0.3682 0.3808 0.2973 0.084 Uiso 1 1 calc R U . . .
C18 C -0.3013(2) 0.15799(13) 0.15007(12) 0.0423(7) Uani 1 1 d . . . . .
H18 H -0.2787 0.1491 0.1937 0.051 Uiso 1 1 calc R U . . .
C19 C -0.2130(3) 0.13572(17) 0.10777(18) 0.0852(12) Uani 1 1 d . . . . .
H19A H -0.2326 0.1446 0.0646 0.128 Uiso 1 1 calc R U . . .
H19B H -0.1986 0.0847 0.1135 0.128 Uiso 1 1 calc R U . . .
H19C H -0.1509 0.1636 0.1179 0.128 Uiso 1 1 calc R U . . .
C20 C -0.3970(3) 0.11248(18) 0.1381(2) 0.0921(13) Uani 1 1 d . . . . .
H20A H -0.4222 0.1213 0.0960 0.138 Uiso 1 1 calc R U . . .
H20B H -0.4511 0.1251 0.1679 0.138 Uiso 1 1 calc R U . . .
H20C H -0.3792 0.0618 0.1427 0.138 Uiso 1 1 calc R U . . .
C21 C -0.03008(17) 0.23285(12) 0.35048(10) 0.0272(5) Uani 1 1 d . . . . .
C22 C 0.02886(17) 0.17036(12) 0.35733(10) 0.0278(6) Uani 1 1 d . . . . .
C23 C 0.11444(19) 0.17329(14) 0.39687(11) 0.0353(6) Uani 1 1 d . . . . .
H23 H 0.1560 0.1318 0.4024 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1395(2) 0.23547(15) 0.42799(11) 0.0398(7) Uani 1 1 d . . . . .
H24 H 0.1983 0.2364 0.4544 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0801(2) 0.29587(14) 0.42107(11) 0.0374(6) Uani 1 1 d . . . . .
H25 H 0.0983 0.3381 0.4430 0.045 Uiso 1 1 calc R U . . .
C26 C -0.00652(19) 0.29642(13) 0.38238(11) 0.0321(6) Uani 1 1 d . . . . .
C27 C -0.00022(19) 0.10279(12) 0.32264(11) 0.0303(6) Uani 1 1 d . . . . .
H27 H -0.0769 0.0968 0.3262 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0256(2) 0.10942(13) 0.25352(11) 0.0361(6) Uani 1 1 d . . . . .
H28A H 0.0005 0.0669 0.2316 0.054 Uiso 1 1 calc R U . . .
H28B H 0.1008 0.1134 0.2483 0.054 Uiso 1 1 calc R U . . .
H28C H -0.0080 0.1522 0.2366 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0505(2) 0.03490(13) 0.34874(12) 0.0398(7) Uani 1 1 d . . . . .
H29A H 0.0222 -0.0072 0.3277 0.060 Uiso 1 1 calc R U . . .
H29B H 0.0363 0.0315 0.3932 0.060 Uiso 1 1 calc R U . . .
H29C H 0.1255 0.0371 0.3421 0.060 Uiso 1 1 calc R U . . .
C30 C -0.0703(2) 0.36386(13) 0.37380(11) 0.0356(6) Uani 1 1 d . . . . .
H30 H -0.1399 0.3494 0.3579 0.043 Uiso 1 1 calc R U . . .
C31 C -0.0197(2) 0.41159(13) 0.32519(11) 0.0406(7) Uani 1 1 d . . . . .
H31A H -0.0107 0.3845 0.2867 0.061 Uiso 1 1 calc R U . . .
H31B H 0.0480 0.4277 0.3402 0.061 Uiso 1 1 calc R U . . .
H31C H -0.0640 0.4532 0.3174 0.061 Uiso 1 1 calc R U . . .
C32 C -0.0867(2) 0.40635(14) 0.43391(12) 0.0495(8) Uani 1 1 d . . . . .
H32A H -0.0200 0.4251 0.4484 0.074 Uiso 1 1 calc R U . . .
H32B H -0.1162 0.3748 0.4655 0.074 Uiso 1 1 calc R U . . .
H32C H -0.1342 0.4462 0.4261 0.074 Uiso 1 1 calc R U . . .
C33 C 0.27940(17) 0.16603(12) 0.16658(10) 0.0268(5) Uani 1 1 d . . . . .
C34 C 0.26819(18) 0.09226(12) 0.15789(11) 0.0310(6) Uani 1 1 d . . . . .
C35 C 0.28854(19) 0.04863(13) 0.20841(12) 0.0374(6) Uani 1 1 d . . . . .
H35 H 0.2836 -0.0018 0.2040 0.045 Uiso 1 1 calc R U . . .
C36 C 0.31600(19) 0.07752(14) 0.26514(12) 0.0371(6) Uani 1 1 d . . . . .
H36 H 0.3307 0.0468 0.2990 0.045 Uiso 1 1 calc R U . . .
C37 C 0.32215(18) 0.15063(13) 0.27263(11) 0.0338(6) Uani 1 1 d . . . . .
H37 H 0.3389 0.1697 0.3121 0.041 Uiso 1 1 calc R U . . .
C38 C 0.30426(17) 0.19727(12) 0.22340(11) 0.0279(6) Uani 1 1 d . . . . .
C39 C 0.2300(2) 0.06077(13) 0.09683(12) 0.0374(6) Uani 1 1 d . . . . .
H39 H 0.2368 0.0990 0.0647 0.045 Uiso 1 1 calc R U . . .
C40 C 0.1154(2) 0.04134(16) 0.10107(13) 0.0544(8) Uani 1 1 d . . . . .
H40A H 0.0915 0.0233 0.0610 0.082 Uiso 1 1 calc R U . . .
H40B H 0.0754 0.0840 0.1123 0.082 Uiso 1 1 calc R U . . .
H40C H 0.1058 0.0043 0.1327 0.082 Uiso 1 1 calc R U . . .
C41 C 0.2941(2) -0.00313(15) 0.07498(13) 0.0566(8) Uani 1 1 d . . . . .
H41A H 0.2713 -0.0174 0.0335 0.085 Uiso 1 1 calc R U . . .
H41B H 0.2847 -0.0432 0.1037 0.085 Uiso 1 1 calc R U . . .
H41C H 0.3675 0.0102 0.0737 0.085 Uiso 1 1 calc R U . . .
C42 C 0.31308(18) 0.27802(12) 0.23140(11) 0.0303(6) Uani 1 1 d . . . . .
H42 H 0.2860 0.3012 0.1929 0.036 Uiso 1 1 calc R U . . .
C43 C 0.2481(2) 0.30434(14) 0.28567(12) 0.0445(7) Uani 1 1 d . . . . .
H43A H 0.2515 0.3567 0.2878 0.067 Uiso 1 1 calc R U . . .
H43B H 0.2750 0.2839 0.3242 0.067 Uiso 1 1 calc R U . . .
H43C H 0.1760 0.2894 0.2799 0.067 Uiso 1 1 calc R U . . .
C44 C 0.4263(2) 0.30027(15) 0.23924(14) 0.0508(8) Uani 1 1 d . . . . .
H44A H 0.4657 0.2861 0.2025 0.076 Uiso 1 1 calc R U . . .
H44B H 0.4554 0.2766 0.2758 0.076 Uiso 1 1 calc R U . . .
H44C H 0.4303 0.3523 0.2445 0.076 Uiso 1 1 calc R U . . .
C45 C 0.13991(16) 0.31473(12) -0.00447(10) 0.0245(5) Uani 1 1 d . . . . .
C46 C 0.06578(17) 0.27413(12) -0.03693(10) 0.0268(5) Uani 1 1 d . . . . .
C47 C 0.01064(19) 0.30930(13) -0.08299(11) 0.0344(6) Uani 1 1 d . . . . .
H47 H -0.0400 0.2837 -0.1060 0.041 Uiso 1 1 calc R U . . .
C48 C 0.0277(2) 0.38081(14) -0.09617(11) 0.0384(6) Uani 1 1 d . . . . .
H48 H -0.0105 0.4035 -0.1282 0.046 Uiso 1 1 calc R U . . .
C49 C 0.09987(19) 0.41930(13) -0.06302(11) 0.0334(6) Uani 1 1 d . . . . .
H49 H 0.1101 0.4685 -0.0721 0.040 Uiso 1 1 calc R U . . .
C50 C 0.15841(17) 0.38716(12) -0.01616(10) 0.0262(5) Uani 1 1 d . . . . .
C51 C 0.04867(19) 0.19521(12) -0.02395(11) 0.0330(6) Uani 1 1 d . . . . .
H51 H 0.0564 0.1878 0.0216 0.040 Uiso 1 1 calc R U . . .
C52 C -0.0595(2) 0.16898(15) -0.04235(14) 0.0565(8) Uani 1 1 d . . . . .
H52A H -0.0658 0.1690 -0.0875 0.085 Uiso 1 1 calc R U . . .
H52B H -0.1119 0.2009 -0.0246 0.085 Uiso 1 1 calc R U . . .
H52C H -0.0700 0.1203 -0.0267 0.085 Uiso 1 1 calc R U . . .
C53 C 0.1300(2) 0.14961(15) -0.05586(14) 0.0543(8) Uani 1 1 d . . . . .
H53A H 0.1243 0.1557 -0.1008 0.081 Uiso 1 1 calc R U . . .
H53B H 0.1191 0.0992 -0.0452 0.081 Uiso 1 1 calc R U . . .
H53C H 0.1991 0.1645 -0.0422 0.081 Uiso 1 1 calc R U . . .
C54 C 0.23972(18) 0.43124(12) 0.01763(11) 0.0303(6) Uani 1 1 d . . . . .
H54 H 0.2588 0.4053 0.0565 0.036 Uiso 1 1 calc R U . . .
C55 C 0.1986(2) 0.50496(13) 0.03542(12) 0.0442(7) Uani 1 1 d . . . . .
H55A H 0.1952 0.5353 -0.0015 0.066 Uiso 1 1 calc R U . . .
H55B H 0.2451 0.5268 0.0659 0.066 Uiso 1 1 calc R U . . .
H55C H 0.1292 0.5001 0.0533 0.066 Uiso 1 1 calc R U . . .
C56 C 0.3384(2) 0.43988(15) -0.02157(13) 0.0467(7) Uani 1 1 d . . . . .
H56A H 0.3207 0.4623 -0.0612 0.070 Uiso 1 1 calc R U . . .
H56B H 0.3691 0.3927 -0.0291 0.070 Uiso 1 1 calc R U . . .
H56C H 0.3881 0.4701 0.0006 0.070 Uiso 1 1 calc R 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
Al1 N1 1.8218(19) . ?
Al1 N4 1.9648(19) . ?
Al1 C1 1.967(2) . ?
Al1 C2 1.985(3) . ?
N1 C3 1.257(3) . ?
N2 C4 1.394(3) . ?
N2 C3 1.419(3) . ?
N2 C9 1.434(3) . ?
N3 C5 1.397(3) . ?
N3 C3 1.424(3) . ?
N3 C21 1.439(3) . ?
N4 C6 1.313(3) . ?
N4 H1 0.86(2) . ?
N5 C6 1.369(3) . ?
N5 C7 1.390(3) . ?
N5 C33 1.442(3) . ?
N6 C6 1.372(3) . ?
N6 C8 1.401(3) . ?
N6 C45 1.451(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C5 1.329(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.333(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.394(3) . ?
C9 C10 1.401(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.517(3) . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C18 1.515(3) . ?
C15 C17 1.518(4) . ?
C15 C16 1.525(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.520(4) . ?
C18 C20 1.522(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.401(3) . ?
C21 C26 1.406(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.515(3) . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C30 1.516(3) . ?
C27 C29 1.535(3) . ?
C27 C28 1.536(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.525(3) . ?
C30 C32 1.537(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.397(3) . ?
C33 C34 1.399(3) . ?
C34 C35 1.388(3) . ?
C34 C39 1.526(3) . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 H37 0.9500 . ?
C38 C42 1.523(3) . ?
C39 C40 1.526(4) . ?
C39 C41 1.528(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.524(3) . ?
C42 C44 1.529(3) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.397(3) . ?
C45 C46 1.408(3) . ?
C46 C47 1.389(3) . ?
C46 C51 1.517(3) . ?
C47 C48 1.384(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(3) . ?
C49 H49 0.9500 . ?
C50 C54 1.521(3) . ?
C51 C53 1.518(4) . ?
C51 C52 1.532(3) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.525(3) . ?
C54 C56 1.539(3) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
N1 Al1 N4 96.95(9) . . ?
N1 Al1 C1 121.23(10) . . ?
N4 Al1 C1 109.34(10) . . ?
N1 Al1 C2 111.01(10) . . ?
N4 Al1 C2 104.16(10) . . ?
C1 Al1 C2 111.77(12) . . ?
C3 N1 Al1 152.17(17) . . ?
C4 N2 C3 111.10(18) . . ?
C4 N2 C9 124.03(18) . . ?
C3 N2 C9 124.86(18) . . ?
C5 N3 C3 110.73(18) . . ?
C5 N3 C21 122.70(18) . . ?
C3 N3 C21 125.00(18) . . ?
C6 N4 Al1 137.63(16) . . ?
C6 N4 H1 111.1(16) . . ?
Al1 N4 H1 104.4(16) . . ?
C6 N5 C7 110.14(18) . . ?
C6 N5 C33 126.00(18) . . ?
C7 N5 C33 123.66(18) . . ?
C6 N6 C8 109.10(17) . . ?
C6 N6 C45 129.17(18) . . ?
C8 N6 C45 121.20(17) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 N2 130.2(2) . . ?
N1 C3 N3 128.1(2) . . ?
N2 C3 N3 101.63(18) . . ?
C5 C4 N2 108.2(2) . . ?
C5 C4 H4 125.9 . . ?
N2 C4 H4 125.9 . . ?
C4 C5 N3 108.3(2) . . ?
C4 C5 H5 125.9 . . ?
N3 C5 H5 125.9 . . ?
N4 C6 N5 125.9(2) . . ?
N4 C6 N6 128.70(19) . . ?
N5 C6 N6 105.42(18) . . ?
C8 C7 N5 107.3(2) . . ?
C8 C7 H7 126.3 . . ?
N5 C7 H7 126.3 . . ?
C7 C8 N6 108.0(2) . . ?
C7 C8 H8 126.0 . . ?
N6 C8 H8 126.0 . . ?
C14 C9 C10 122.5(2) . . ?
C14 C9 N2 119.0(2) . . ?
C10 C9 N2 118.5(2) . . ?
C11 C10 C9 117.2(2) . . ?
C11 C10 C15 121.4(2) . . ?
C9 C10 C15 121.4(2) . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 117.8(2) . . ?
C13 C14 C18 120.5(2) . . ?
C9 C14 C18 121.6(2) . . ?
C10 C15 C17 111.1(2) . . ?
C10 C15 C16 113.6(2) . . ?
C17 C15 C16 110.6(2) . . ?
C10 C15 H15 107.0 . . ?
C17 C15 H15 107.0 . . ?
C16 C15 H15 107.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 110.4(2) . . ?
C14 C18 C20 112.6(2) . . ?
C19 C18 C20 110.7(3) . . ?
C14 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 122.3(2) . . ?
C22 C21 N3 118.6(2) . . ?
C26 C21 N3 119.0(2) . . ?
C23 C22 C21 117.4(2) . . ?
C23 C22 C27 122.1(2) . . ?
C21 C22 C27 120.5(2) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.2(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 117.4(2) . . ?
C25 C26 C30 120.9(2) . . ?
C21 C26 C30 121.7(2) . . ?
C22 C27 C29 113.65(19) . . ?
C22 C27 C28 111.11(19) . . ?
C29 C27 C28 109.3(2) . . ?
C22 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 109.7(2) . . ?
C26 C30 C32 113.6(2) . . ?
C31 C30 C32 109.9(2) . . ?
C26 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 123.6(2) . . ?
C38 C33 N5 118.5(2) . . ?
C34 C33 N5 117.8(2) . . ?
C35 C34 C33 117.0(2) . . ?
C35 C34 C39 121.0(2) . . ?
C33 C34 C39 122.0(2) . . ?
C36 C35 C34 121.0(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.4(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C33 116.6(2) . . ?
C37 C38 C42 121.3(2) . . ?
C33 C38 C42 122.1(2) . . ?
C40 C39 C34 110.6(2) . . ?
C40 C39 C41 111.0(2) . . ?
C34 C39 C41 113.2(2) . . ?
C40 C39 H39 107.2 . . ?
C34 C39 H39 107.2 . . ?
C41 C39 H39 107.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C43 111.5(2) . . ?
C38 C42 C44 110.7(2) . . ?
C43 C42 C44 110.7(2) . . ?
C38 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 123.2(2) . . ?
C50 C45 N6 118.02(19) . . ?
C46 C45 N6 118.5(2) . . ?
C47 C46 C45 116.8(2) . . ?
C47 C46 C51 121.2(2) . . ?
C45 C46 C51 122.0(2) . . ?
C48 C47 C46 121.5(2) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 121.2(2) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C45 C50 C49 117.0(2) . . ?
C45 C50 C54 123.8(2) . . ?
C49 C50 C54 119.2(2) . . ?
C46 C51 C53 111.1(2) . . ?
C46 C51 C52 113.3(2) . . ?
C53 C51 C52 109.5(2) . . ?
C46 C51 H51 107.6 . . ?
C53 C51 H51 107.6 . . ?
C52 C51 H51 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 111.7(2) . . ?
C50 C54 C56 111.3(2) . . ?
C55 C54 C56 109.4(2) . . ?
C50 C54 H54 108.1 . . ?
C55 C54 H54 108.1 . . ?
C56 C54 H54 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.043



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM105_0m
_database_code_depnum_ccdc_archive 'CCDC 1479389'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H84 Al2 N6'
_chemical_formula_weight         919.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.064(2)
_cell_length_b                   22.957(4)
_cell_length_c                   24.196(4)
_cell_angle_alpha                62.143(2)
_cell_angle_beta                 75.811(2)
_cell_angle_gamma                89.463(2)
_cell_volume                     5700.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9320
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.78

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55016
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19990
_reflns_number_gt                14473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+2.4094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19990
_refine_ls_number_parameters     1230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1927
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002

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 0.94108(8) 0.64871(4) 0.18508(4) 0.0249(2) Uani 1 1 d . . . . .
Al2 Al 0.81633(8) 0.61828(4) 0.31096(4) 0.0252(2) Uani 1 1 d . . . . .
Al3 Al 0.39501(8) 0.11549(4) 0.31588(4) 0.0248(2) Uani 1 1 d . . . . .
Al4 Al 0.37813(9) 0.14456(4) 0.19278(4) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.9638(2) 0.77919(12) 0.25868(11) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.9540(2) 0.81310(12) 0.15908(11) 0.0266(6) Uani 1 1 d . . . . .
N3 N 0.9045(2) 0.69531(11) 0.23433(11) 0.0228(5) Uani 1 1 d . . . . .
N4 N 0.7303(2) 0.46915(12) 0.30747(12) 0.0239(6) Uani 1 1 d . . . . .
N5 N 0.9038(2) 0.47531(12) 0.24833(12) 0.0242(6) Uani 1 1 d . . . . .
N6 N 0.8567(2) 0.57110(12) 0.26247(11) 0.0230(5) Uani 1 1 d . . . . .
N7 N 0.4946(2) -0.03209(12) 0.30608(11) 0.0233(5) Uani 1 1 d . . . . .
N8 N 0.3790(2) -0.02400(12) 0.24643(11) 0.0232(5) Uani 1 1 d . . . . .
N9 N 0.3975(2) 0.06711(12) 0.26887(11) 0.0235(5) Uani 1 1 d . . . . .
N10 N 0.2857(2) 0.27706(12) 0.26299(11) 0.0271(6) Uani 1 1 d . . . . .
N11 N 0.3878(2) 0.30824(12) 0.16334(12) 0.0284(6) Uani 1 1 d . . . . .
N12 N 0.3729(2) 0.19191(12) 0.24081(12) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.9367(2) 0.75559(14) 0.21932(13) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.9973(3) 0.84733(15) 0.22340(15) 0.0321(8) Uani 1 1 d . . . . .
H2 H 1.0205 0.8744 0.2396 0.039 Uiso 1 1 calc R U . . .
C3 C 0.9913(3) 0.86806(15) 0.16304(15) 0.0326(8) Uani 1 1 d . . . . .
H3 H 1.0092 0.9125 0.1286 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9851(3) 0.74078(15) 0.32157(14) 0.0294(7) Uani 1 1 d . . . . .
C5 C 1.0927(3) 0.71740(16) 0.32349(17) 0.0357(8) Uani 1 1 d . . . . .
C6 C 1.1170(4) 0.68697(19) 0.38351(19) 0.0489(10) Uani 1 1 d . . . . .
H6 H 1.1888 0.6703 0.3866 0.059 Uiso 1 1 calc R U . . .
C7 C 1.0390(4) 0.6809(2) 0.43783(19) 0.0540(11) Uani 1 1 d . . . . .
H7 H 1.0576 0.6597 0.4782 0.065 Uiso 1 1 calc R U . . .
C8 C 0.9339(4) 0.70461(19) 0.43561(17) 0.0483(10) Uani 1 1 d . . . . .
H8 H 0.8815 0.6998 0.4743 0.058 Uiso 1 1 calc R U . . .
C9 C 0.9032(3) 0.73603(16) 0.37633(15) 0.0339(8) Uani 1 1 d . . . . .
C10 C 1.1829(3) 0.72734(17) 0.26262(18) 0.0398(8) Uani 1 1 d . . . . .
H10 H 1.1427 0.7346 0.2288 0.048 Uiso 1 1 calc R U . . .
C11 C 1.2504(4) 0.6686(2) 0.2727(2) 0.0645(12) Uani 1 1 d . . . . .
H11A H 1.2969 0.6634 0.3024 0.097 Uiso 1 1 calc R U . . .
H11B H 1.3011 0.6764 0.2309 0.097 Uiso 1 1 calc R U . . .
H11C H 1.1968 0.6282 0.2915 0.097 Uiso 1 1 calc R U . . .
C12 C 1.2672(4) 0.7893(2) 0.2369(2) 0.0654(13) Uani 1 1 d . . . . .
H12A H 1.2244 0.8276 0.2297 0.098 Uiso 1 1 calc R U . . .
H12B H 1.3215 0.7975 0.1959 0.098 Uiso 1 1 calc R U . . .
H12C H 1.3096 0.7826 0.2687 0.098 Uiso 1 1 calc R U . . .
C13 C 0.7902(3) 0.76460(17) 0.37220(16) 0.0388(9) Uani 1 1 d . . . . .
H13 H 0.7756 0.7713 0.3308 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7974(3) 0.83248(18) 0.36974(19) 0.0452(9) Uani 1 1 d . . . . .
H14A H 0.8190 0.8280 0.4079 0.068 Uiso 1 1 calc R U . . .
H14B H 0.7223 0.8491 0.3695 0.068 Uiso 1 1 calc R U . . .
H14C H 0.8555 0.8638 0.3302 0.068 Uiso 1 1 calc R U . . .
C15 C 0.6883(4) 0.7179(2) 0.4285(2) 0.0614(13) Uani 1 1 d . . . . .
H15A H 0.6898 0.6733 0.4328 0.092 Uiso 1 1 calc R U . . .
H15B H 0.6160 0.7344 0.4196 0.092 Uiso 1 1 calc R U . . .
H15C H 0.6941 0.7162 0.4689 0.092 Uiso 1 1 calc R U . . .
C16 C 0.9274(3) 0.82082(14) 0.10115(14) 0.0278(7) Uani 1 1 d . . . . .
C17 C 0.8117(3) 0.81672(15) 0.10085(17) 0.0353(8) Uani 1 1 d . . . . .
C18 C 0.7904(4) 0.82751(18) 0.0425(2) 0.0494(10) Uani 1 1 d . . . . .
H18 H 0.7131 0.8243 0.0406 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8792(4) 0.84267(18) -0.01205(19) 0.0538(11) Uani 1 1 d . . . . .
H19 H 0.8625 0.8490 -0.0508 0.065 Uiso 1 1 calc R U . . .
C20 C 0.9915(4) 0.84864(18) -0.01088(17) 0.0480(10) Uani 1 1 d . . . . .
H20 H 1.0515 0.8605 -0.0494 0.058 Uiso 1 1 calc R U . . .
C21 C 1.0196(3) 0.83767(16) 0.04555(15) 0.0355(8) Uani 1 1 d . . . . .
C22 C 0.7154(3) 0.80345(19) 0.1603(2) 0.0480(10) Uani 1 1 d . . . . .
H22 H 0.7345 0.7672 0.1991 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7031(4) 0.8642(3) 0.1702(3) 0.0866(18) Uani 1 1 d . . . . .
H23A H 0.7747 0.8768 0.1765 0.130 Uiso 1 1 calc R U . . .
H23B H 0.6393 0.8539 0.2087 0.130 Uiso 1 1 calc R U . . .
H23C H 0.6874 0.9011 0.1320 0.130 Uiso 1 1 calc R U . . .
C24 C 0.5978(4) 0.7806(2) 0.1580(3) 0.0686(14) Uani 1 1 d . . . . .
H24A H 0.5696 0.8183 0.1260 0.103 Uiso 1 1 calc R U . . .
H24B H 0.5427 0.7635 0.2009 0.103 Uiso 1 1 calc R U . . .
H24C H 0.6062 0.7456 0.1455 0.103 Uiso 1 1 calc R U . . .
C25 C 1.1446(3) 0.84710(19) 0.04349(17) 0.0461(9) Uani 1 1 d . . . . .
H25 H 1.1499 0.8274 0.0892 0.055 Uiso 1 1 calc R U . . .
C26 C 1.1894(4) 0.9214(2) 0.0087(2) 0.0609(12) Uani 1 1 d . . . . .
H26A H 1.1843 0.9419 -0.0362 0.091 Uiso 1 1 calc R U . . .
H26B H 1.2699 0.9268 0.0088 0.091 Uiso 1 1 calc R U . . .
H26C H 1.1427 0.9430 0.0314 0.091 Uiso 1 1 calc R U . . .
C27 C 1.2216(4) 0.8124(3) 0.0103(2) 0.0715(14) Uani 1 1 d . . . . .
H27A H 1.1844 0.7675 0.0265 0.107 Uiso 1 1 calc R U . . .
H27B H 1.2963 0.8096 0.0201 0.107 Uiso 1 1 calc R U . . .
H27C H 1.2333 0.8378 -0.0368 0.107 Uiso 1 1 calc R U . . .
C28 C 0.8322(2) 0.51137(14) 0.27219(13) 0.0211(6) Uani 1 1 d . . . . .
C29 C 0.7403(3) 0.40999(15) 0.30376(16) 0.0311(7) Uani 1 1 d . . . . .
H29 H 0.6817 0.3735 0.3235 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8451(3) 0.41372(15) 0.26814(15) 0.0297(7) Uani 1 1 d . . . . .
H30 H 0.8750 0.3805 0.2579 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6214(3) 0.48047(14) 0.33979(14) 0.0247(7) Uani 1 1 d . . . . .
C32 C 0.5904(3) 0.44965(15) 0.40809(15) 0.0275(7) Uani 1 1 d . . . . .
C33 C 0.4790(3) 0.45335(16) 0.43933(16) 0.0323(8) Uani 1 1 d . . . . .
H33 H 0.4551 0.4332 0.4854 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4030(3) 0.48595(17) 0.40396(17) 0.0349(8) Uani 1 1 d . . . . .
H34 H 0.3265 0.4866 0.4260 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4371(3) 0.51767(16) 0.33666(16) 0.0316(7) Uani 1 1 d . . . . .
H35 H 0.3847 0.5414 0.3131 0.038 Uiso 1 1 calc R U . . .
C36 C 0.5468(3) 0.51523(14) 0.30319(15) 0.0267(7) Uani 1 1 d . . . . .
C37 C 0.6742(3) 0.41347(15) 0.44735(15) 0.0316(7) Uani 1 1 d . . . . .
H37 H 0.7539 0.4292 0.4174 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6528(4) 0.33797(17) 0.47462(19) 0.0488(10) Uani 1 1 d . . . . .
H38A H 0.5747 0.3213 0.5037 0.073 Uiso 1 1 calc R U . . .
H38B H 0.7088 0.3165 0.4989 0.073 Uiso 1 1 calc R U . . .
H38C H 0.6614 0.3279 0.4387 0.073 Uiso 1 1 calc R U . . .
C39 C 0.6689(3) 0.42995(19) 0.50262(16) 0.0425(9) Uani 1 1 d . . . . .
H39A H 0.6762 0.4782 0.4852 0.064 Uiso 1 1 calc R U . . .
H39B H 0.7320 0.4122 0.5221 0.064 Uiso 1 1 calc R U . . .
H39C H 0.5951 0.4099 0.5357 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5853(3) 0.55018(16) 0.22871(15) 0.0318(7) Uani 1 1 d . . . . .
H40 H 0.6675 0.5697 0.2146 0.038 Uiso 1 1 calc R U . . .
C41 C 0.5155(3) 0.60715(17) 0.19732(17) 0.0387(8) Uani 1 1 d . . . . .
H41A H 0.4372 0.5888 0.2043 0.058 Uiso 1 1 calc R U . . .
H41B H 0.5526 0.6328 0.1506 0.058 Uiso 1 1 calc R U . . .
H41C H 0.5120 0.6362 0.2171 0.058 Uiso 1 1 calc R U . . .
C42 C 0.5802(4) 0.50173(19) 0.20254(17) 0.0503(10) Uani 1 1 d . . . . .
H42A H 0.6277 0.4664 0.2207 0.075 Uiso 1 1 calc R U . . .
H42B H 0.6093 0.5254 0.1551 0.075 Uiso 1 1 calc R U . . .
H42C H 0.5003 0.4822 0.2150 0.075 Uiso 1 1 calc R U . . .
C43 C 1.0269(3) 0.48929(14) 0.22122(15) 0.0245(7) Uani 1 1 d . . . . .
C44 C 1.0718(3) 0.50742(14) 0.15499(15) 0.0270(7) Uani 1 1 d . . . . .
C45 C 1.1919(3) 0.51713(15) 0.13113(16) 0.0314(7) Uani 1 1 d . . . . .
H45 H 1.2258 0.5282 0.0871 0.038 Uiso 1 1 calc R U . . .
C46 C 1.2622(3) 0.51084(15) 0.17047(16) 0.0310(7) Uani 1 1 d . . . . .
H46 H 1.3434 0.5195 0.1526 0.037 Uiso 1 1 calc R U . . .
C47 C 1.2155(3) 0.49200(14) 0.23562(15) 0.0282(7) Uani 1 1 d . . . . .
H47 H 1.2651 0.4880 0.2619 0.034 Uiso 1 1 calc R U . . .
C48 C 1.0967(3) 0.47894(14) 0.26290(15) 0.0259(7) Uani 1 1 d . . . . .
C49 C 0.9958(3) 0.51498(16) 0.11128(15) 0.0336(8) Uani 1 1 d . . . . .
H49 H 0.9163 0.5191 0.1328 0.040 Uiso 1 1 calc R U . . .
C50 C 1.0369(3) 0.57714(18) 0.04436(16) 0.0413(9) Uani 1 1 d . . . . .
H50A H 1.0448 0.6163 0.0501 0.062 Uiso 1 1 calc R U . . .
H50B H 0.9805 0.5825 0.0198 0.062 Uiso 1 1 calc R U . . .
H50C H 1.1116 0.5722 0.0206 0.062 Uiso 1 1 calc R U . . .
C51 C 0.9895(4) 0.45319(19) 0.10261(19) 0.0497(10) Uani 1 1 d . . . . .
H51A H 1.0672 0.4466 0.0839 0.075 Uiso 1 1 calc R U . . .
H51B H 0.9415 0.4592 0.0734 0.075 Uiso 1 1 calc R U . . .
H51C H 0.9557 0.4143 0.1449 0.075 Uiso 1 1 calc R U . . .
C52 C 1.0446(3) 0.45003(15) 0.33608(15) 0.0294(7) Uani 1 1 d . . . . .
H52 H 0.9678 0.4660 0.3434 0.035 Uiso 1 1 calc R U . . .
C53 C 1.1174(3) 0.47004(18) 0.36935(17) 0.0410(9) Uani 1 1 d . . . . .
H53A H 1.1868 0.4474 0.3705 0.062 Uiso 1 1 calc R U . . .
H53B H 1.0725 0.4574 0.4138 0.062 Uiso 1 1 calc R U . . .
H53C H 1.1397 0.5182 0.3451 0.062 Uiso 1 1 calc R U . . .
C54 C 1.0257(4) 0.37366(17) 0.36792(16) 0.0447(9) Uani 1 1 d . . . . .
H54A H 0.9753 0.3606 0.3484 0.067 Uiso 1 1 calc R U . . .
H54B H 0.9896 0.3550 0.4146 0.067 Uiso 1 1 calc R U . . .
H54C H 1.1000 0.3569 0.3610 0.067 Uiso 1 1 calc R U . . .
C55 C 1.1112(3) 0.65672(16) 0.15727(17) 0.0368(8) Uani 1 1 d . . . . .
H55A H 1.1391 0.6240 0.1931 0.055 Uiso 1 1 calc R U . . .
H55B H 1.1435 0.7015 0.1449 0.055 Uiso 1 1 calc R U . . .
H55C H 1.1353 0.6487 0.1199 0.055 Uiso 1 1 calc R U . . .
C56 C 0.8585(3) 0.66330(16) 0.11920(15) 0.0329(8) Uani 1 1 d . . . . .
H56A H 0.8490 0.6222 0.1170 0.049 Uiso 1 1 calc R U . . .
H56B H 0.9031 0.6985 0.0767 0.049 Uiso 1 1 calc R U . . .
H56C H 0.7827 0.6764 0.1313 0.049 Uiso 1 1 calc R U . . .
C57 C 0.8791(3) 0.57592(16) 0.38701(16) 0.0409(9) Uani 1 1 d . . . . .
H57A H 0.8644 0.5275 0.4065 0.061 Uiso 1 1 calc R U . . .
H57B H 0.8417 0.5897 0.4191 0.061 Uiso 1 1 calc R U . . .
H57C H 0.9623 0.5895 0.3732 0.061 Uiso 1 1 calc R U . . .
C58 C 0.6554(3) 0.63864(17) 0.32735(18) 0.0395(9) Uani 1 1 d . . . . .
H58A H 0.6252 0.6453 0.2910 0.059 Uiso 1 1 calc R U . . .
H58B H 0.6535 0.6791 0.3316 0.059 Uiso 1 1 calc R U . . .
H58C H 0.6081 0.6016 0.3676 0.059 Uiso 1 1 calc R U . . .
C59 C 0.4218(2) 0.00998(14) 0.27389(14) 0.0223(6) Uani 1 1 d . . . . .
C60 C 0.4973(3) -0.08824(15) 0.29734(15) 0.0277(7) Uani 1 1 d . . . . .
H60 H 0.5414 -0.1237 0.3144 0.033 Uiso 1 1 calc R U . . .
C61 C 0.4277(3) -0.08316(14) 0.26123(15) 0.0265(7) Uani 1 1 d . . . . .
H61 H 0.4133 -0.1144 0.2477 0.032 Uiso 1 1 calc R U . . .
C62 C 0.5656(3) -0.02352(15) 0.34265(15) 0.0250(7) Uani 1 1 d . . . . .
C63 C 0.5234(3) -0.05539(14) 0.41061(15) 0.0276(7) Uani 1 1 d . . . . .
C64 C 0.5998(3) -0.05414(16) 0.44523(16) 0.0323(8) Uani 1 1 d . . . . .
H64 H 0.5742 -0.0749 0.4913 0.039 Uiso 1 1 calc R U . . .
C65 C 0.7105(3) -0.02377(17) 0.41425(17) 0.0356(8) Uani 1 1 d . . . . .
H65 H 0.7614 -0.0250 0.4390 0.043 Uiso 1 1 calc R U . . .
C66 C 0.7491(3) 0.00897(16) 0.34679(16) 0.0318(7) Uani 1 1 d . . . . .
H66 H 0.8257 0.0307 0.3260 0.038 Uiso 1 1 calc R U . . .
C67 C 0.6769(3) 0.01024(15) 0.30938(15) 0.0270(7) Uani 1 1 d . . . . .
C68 C 0.4009(3) -0.08967(15) 0.44511(15) 0.0318(7) Uani 1 1 d . . . . .
H68 H 0.3523 -0.0666 0.4149 0.038 Uiso 1 1 calc R U . . .
C69 C 0.3910(3) -0.16283(16) 0.46127(17) 0.0409(9) Uani 1 1 d . . . . .
H69A H 0.4137 -0.1657 0.4209 0.061 Uiso 1 1 calc R U . . .
H69B H 0.3112 -0.1833 0.4847 0.061 Uiso 1 1 calc R U . . .
H69C H 0.4419 -0.1862 0.4885 0.061 Uiso 1 1 calc R U . . .
C70 C 0.3501(3) -0.08498(19) 0.50748(16) 0.0431(9) Uani 1 1 d . . . . .
H70A H 0.3829 -0.1161 0.5419 0.065 Uiso 1 1 calc R U . . .
H70B H 0.2663 -0.0962 0.5211 0.065 Uiso 1 1 calc R U . . .
H70C H 0.3688 -0.0397 0.4992 0.065 Uiso 1 1 calc R U . . .
C71 C 0.7175(3) 0.04673(16) 0.23559(16) 0.0339(8) Uani 1 1 d . . . . .
H71 H 0.6504 0.0669 0.2195 0.041 Uiso 1 1 calc R U . . .
C72 C 0.7563(3) -0.00006(19) 0.20712(18) 0.0435(9) Uani 1 1 d . . . . .
H72A H 0.8154 -0.0251 0.2264 0.065 Uiso 1 1 calc R U . . .
H72B H 0.7882 0.0261 0.1599 0.065 Uiso 1 1 calc R U . . .
H72C H 0.6901 -0.0310 0.2169 0.065 Uiso 1 1 calc R U . . .
C73 C 0.8145(3) 0.10331(17) 0.20832(17) 0.0414(9) Uani 1 1 d . . . . .
H73A H 0.7965 0.1289 0.2317 0.062 Uiso 1 1 calc R U . . .
H73B H 0.8220 0.1324 0.1620 0.062 Uiso 1 1 calc R U . . .
H73C H 0.8870 0.0848 0.2138 0.062 Uiso 1 1 calc R U . . .
C74 C 0.2809(3) -0.01117(14) 0.22067(14) 0.0231(6) Uani 1 1 d . . . . .
C75 C 0.2971(3) 0.00738(14) 0.15470(14) 0.0245(7) Uani 1 1 d . . . . .
C76 C 0.1991(3) 0.01574(15) 0.13179(15) 0.0283(7) Uani 1 1 d . . . . .
H76 H 0.2073 0.0278 0.0876 0.034 Uiso 1 1 calc R U . . .
C77 C 0.0906(3) 0.00677(15) 0.17243(16) 0.0313(7) Uani 1 1 d . . . . .
H77 H 0.0252 0.0138 0.1559 0.038 Uiso 1 1 calc R U . . .
C78 C 0.0772(3) -0.01257(15) 0.23778(15) 0.0284(7) Uani 1 1 d . . . . .
H78 H 0.0023 -0.0182 0.2652 0.034 Uiso 1 1 calc R U . . .
C79 C 0.1701(3) -0.02370(14) 0.26352(14) 0.0251(7) Uani 1 1 d . . . . .
C80 C 0.4154(3) 0.01782(15) 0.10880(15) 0.0297(7) Uani 1 1 d . . . . .
H80 H 0.4748 0.0215 0.1298 0.036 Uiso 1 1 calc R U . . .
C81 C 0.4324(3) 0.08191(17) 0.04380(16) 0.0394(8) Uani 1 1 d . . . . .
H81A H 0.3824 0.0768 0.0196 0.059 Uiso 1 1 calc R U . . .
H81B H 0.5130 0.0907 0.0183 0.059 Uiso 1 1 calc R U . . .
H81C H 0.4126 0.1191 0.0521 0.059 Uiso 1 1 calc R U . . .
C82 C 0.4346(3) -0.04128(18) 0.09557(17) 0.0424(9) Uani 1 1 d . . . . .
H82A H 0.4270 -0.0820 0.1367 0.064 Uiso 1 1 calc R U . . .
H82B H 0.5120 -0.0339 0.0667 0.064 Uiso 1 1 calc R U . . .
H82C H 0.3772 -0.0456 0.0748 0.064 Uiso 1 1 calc R U . . .
C83 C 0.1538(3) -0.05137(16) 0.33619(15) 0.0306(7) Uani 1 1 d . . . . .
H83 H 0.2219 -0.0326 0.3420 0.037 Uiso 1 1 calc R U . . .
C84 C 0.1518(3) -0.12738(17) 0.36877(17) 0.0436(9) Uani 1 1 d . . . . .
H84A H 0.0839 -0.1472 0.3653 0.065 Uiso 1 1 calc R U . . .
H84B H 0.1485 -0.1447 0.4147 0.065 Uiso 1 1 calc R U . . .
H84C H 0.2216 -0.1387 0.3470 0.065 Uiso 1 1 calc R U . . .
C85 C 0.0457(3) -0.03329(18) 0.36993(17) 0.0415(9) Uani 1 1 d . . . . .
H85A H 0.0426 0.0146 0.3457 0.062 Uiso 1 1 calc R U . . .
H85B H 0.0477 -0.0453 0.4142 0.062 Uiso 1 1 calc R U . . .
H85C H -0.0226 -0.0575 0.3716 0.062 Uiso 1 1 calc R U . . .
C86 C 0.3516(3) 0.25241(14) 0.22429(14) 0.0232(6) Uani 1 1 d . . . . .
C87 C 0.2819(3) 0.34466(15) 0.22594(15) 0.0334(8) Uani 1 1 d . . . . .
H87 H 0.2419 0.3724 0.2413 0.040 Uiso 1 1 calc R U . . .
C88 C 0.3432(3) 0.36377(16) 0.16585(15) 0.0344(8) Uani 1 1 d . . . . .
H88 H 0.3550 0.4075 0.1304 0.041 Uiso 1 1 calc R U . . .
C89 C 0.2213(3) 0.24178(14) 0.33026(15) 0.0282(7) Uani 1 1 d . . . . .
C90 C 0.2700(3) 0.24513(15) 0.37623(15) 0.0315(7) Uani 1 1 d . . . . .
C91 C 0.2014(4) 0.21758(18) 0.44018(17) 0.0453(9) Uani 1 1 d . . . . .
H91 H 0.2316 0.2188 0.4724 0.054 Uiso 1 1 calc R U . . .
C92 C 0.0922(4) 0.1891(2) 0.45673(19) 0.0553(11) Uani 1 1 d . . . . .
H92 H 0.0466 0.1717 0.5004 0.066 Uiso 1 1 calc R U . . .
C93 C 0.0460(3) 0.18463(18) 0.4124(2) 0.0528(11) Uani 1 1 d . . . . .
H93 H -0.0301 0.1632 0.4260 0.063 Uiso 1 1 calc R U . . .
C94 C 0.1103(3) 0.21170(16) 0.34640(18) 0.0373(8) Uani 1 1 d . . . . .
C95 C 0.3880(3) 0.27960(16) 0.35888(16) 0.0346(8) Uani 1 1 d . . . . .
H95 H 0.4315 0.2843 0.3158 0.041 Uiso 1 1 calc R U . . .
C96 C 0.3818(4) 0.34965(18) 0.3511(2) 0.0535(11) Uani 1 1 d . . . . .
H96A H 0.3431 0.3753 0.3175 0.080 Uiso 1 1 calc R U . . .
H96B H 0.4599 0.3717 0.3385 0.080 Uiso 1 1 calc R U . . .
H96C H 0.3384 0.3468 0.3925 0.080 Uiso 1 1 calc R U . . .
C97 C 0.4573(4) 0.2417(2) 0.40723(19) 0.0479(10) Uani 1 1 d . . . . .
H97A H 0.4258 0.2441 0.4474 0.072 Uiso 1 1 calc R U . . .
H97B H 0.5380 0.2615 0.3884 0.072 Uiso 1 1 calc R U . . .
H97C H 0.4524 0.1951 0.4169 0.072 Uiso 1 1 calc R U . . .
C98 C 0.0603(3) 0.20923(19) 0.2959(2) 0.0511(10) Uani 1 1 d . . . . .
H98 H 0.1251 0.2081 0.2617 0.061 Uiso 1 1 calc R U . . .
C99 C 0.0023(5) 0.2716(2) 0.2632(3) 0.0746(15) Uani 1 1 d . . . . .
H99A H -0.0605 0.2744 0.2960 0.112 Uiso 1 1 calc R U . . .
H99B H -0.0287 0.2692 0.2304 0.112 Uiso 1 1 calc R U . . .
H99C H 0.0591 0.3111 0.2424 0.112 Uiso 1 1 calc R U . . .
C100 C -0.0271(4) 0.1478(2) 0.3235(3) 0.0755(15) Uani 1 1 d . . . . .
H10A H 0.0049 0.1081 0.3500 0.113 Uiso 1 1 calc R U . . .
H10B H -0.0439 0.1438 0.2877 0.113 Uiso 1 1 calc R U . . .
H10C H -0.0984 0.1522 0.3505 0.113 Uiso 1 1 calc R U . . .
C101 C 0.4721(3) 0.31483(15) 0.10587(15) 0.0309(7) Uani 1 1 d . . . . .
C102 C 0.5879(3) 0.31296(16) 0.10553(17) 0.0378(8) Uani 1 1 d . . . . .
C103 C 0.6659(3) 0.32311(17) 0.0477(2) 0.0511(11) Uani 1 1 d . . . . .
H103 H 0.7454 0.3210 0.0456 0.061 Uiso 1 1 calc R U . . .
C104 C 0.6297(4) 0.33628(18) -0.0069(2) 0.0573(12) Uani 1 1 d . . . . .
H104 H 0.6844 0.3429 -0.0457 0.069 Uiso 1 1 calc R U . . .
C105 C 0.5168(4) 0.33965(18) -0.00509(18) 0.0505(11) Uani 1 1 d . . . . .
H105 H 0.4938 0.3492 -0.0430 0.061 Uiso 1 1 calc R U . . .
C106 C 0.4333(3) 0.32945(17) 0.05091(16) 0.0394(9) Uani 1 1 d . . . . .
C107 C 0.6279(3) 0.30222(18) 0.1640(2) 0.0479(10) Uani 1 1 d . . . . .
H107 H 0.5706 0.2678 0.2037 0.057 Uiso 1 1 calc R U . . .
C108 C 0.7457(4) 0.2771(2) 0.1635(3) 0.0746(15) Uani 1 1 d . . . . .
H10D H 0.7475 0.2400 0.1540 0.112 Uiso 1 1 calc R U . . .
H10E H 0.7595 0.2621 0.2061 0.112 Uiso 1 1 calc R U . . .
H10F H 0.8057 0.3131 0.1301 0.112 Uiso 1 1 calc R U . . .
C109 C 0.6296(5) 0.3660(2) 0.1693(3) 0.0776(15) Uani 1 1 d . . . . .
H10G H 0.6788 0.4020 0.1289 0.116 Uiso 1 1 calc R U . . .
H10H H 0.6599 0.3590 0.2057 0.116 Uiso 1 1 calc R U . . .
H10I H 0.5511 0.3778 0.1767 0.116 Uiso 1 1 calc R U . . .
C110 C 0.3099(4) 0.3358(2) 0.04906(18) 0.0502(10) Uani 1 1 d . . . . .
H110 H 0.2610 0.3180 0.0948 0.060 Uiso 1 1 calc R U . . .
C111 C 0.2689(5) 0.2958(3) 0.0203(2) 0.0797(16) Uani 1 1 d . . . . .
H11D H 0.3064 0.3169 -0.0265 0.120 Uiso 1 1 calc R U . . .
H11E H 0.1852 0.2944 0.0276 0.120 Uiso 1 1 calc R U . . .
H11F H 0.2889 0.2505 0.0414 0.120 Uiso 1 1 calc R U . . .
C112 C 0.2925(4) 0.4097(2) 0.0106(2) 0.0716(14) Uani 1 1 d . . . . .
H11G H 0.3094 0.4337 0.0327 0.107 Uiso 1 1 calc R U . . .
H11H H 0.2125 0.4127 0.0083 0.107 Uiso 1 1 calc R U . . .
H11I H 0.3445 0.4294 -0.0334 0.107 Uiso 1 1 calc R U . . .
C113 C 0.2644(3) 0.07476(16) 0.39467(16) 0.0399(9) Uani 1 1 d . . . . .
H11J H 0.1920 0.0800 0.3823 0.060 Uiso 1 1 calc R U . . .
H11K H 0.2657 0.0966 0.4210 0.060 Uiso 1 1 calc R U . . .
H11L H 0.2706 0.0274 0.4200 0.060 Uiso 1 1 calc R U . . .
C114 C 0.5446(3) 0.13636(17) 0.32721(18) 0.0383(8) Uani 1 1 d . . . . .
H11M H 0.5564 0.0998 0.3670 0.057 Uiso 1 1 calc R U . . .
H11N H 0.5440 0.1774 0.3304 0.057 Uiso 1 1 calc R U . . .
H11O H 0.6071 0.1422 0.2898 0.057 Uiso 1 1 calc R U . . .
C115 C 0.2266(3) 0.15027(17) 0.17443(18) 0.0397(9) Uani 1 1 d . . . . .
H11P H 0.1666 0.1234 0.2149 0.060 Uiso 1 1 calc R U . . .
H11Q H 0.2269 0.1336 0.1438 0.060 Uiso 1 1 calc R U . . .
H11R H 0.2110 0.1966 0.1555 0.060 Uiso 1 1 calc R U . . .
C116 C 0.5213(3) 0.15931(16) 0.12524(16) 0.0371(8) Uani 1 1 d . . . . .
H11S H 0.5140 0.1932 0.0829 0.056 Uiso 1 1 calc R U . . .
H11T H 0.5352 0.1177 0.1240 0.056 Uiso 1 1 calc R U . . .
H11U H 0.5860 0.1744 0.1352 0.056 Uiso 1 1 calc R 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
Al1 N3 1.919(2) . ?
Al1 N6 1.923(3) . ?
Al1 C55 1.978(3) . ?
Al1 C56 1.979(3) . ?
Al1 Al2 2.7954(13) . ?
Al2 N6 1.920(2) . ?
Al2 N3 1.924(3) . ?
Al2 C57 1.975(4) . ?
Al2 C58 1.980(4) . ?
Al3 N9 1.921(2) . ?
Al3 N12 1.923(3) . ?
Al3 C113 1.970(3) . ?
Al3 C114 1.985(4) . ?
Al3 Al4 2.7923(13) . ?
Al4 N12 1.918(2) . ?
Al4 N9 1.936(3) . ?
Al4 C116 1.970(3) . ?
Al4 C115 1.974(4) . ?
N1 C2 1.391(4) . ?
N1 C1 1.395(4) . ?
N1 C4 1.447(4) . ?
N2 C3 1.396(4) . ?
N2 C1 1.403(4) . ?
N2 C16 1.445(4) . ?
N3 C1 1.292(4) . ?
N4 C28 1.384(4) . ?
N4 C29 1.404(4) . ?
N4 C31 1.443(4) . ?
N5 C30 1.396(4) . ?
N5 C28 1.398(4) . ?
N5 C43 1.440(4) . ?
N6 C28 1.302(4) . ?
N7 C59 1.388(4) . ?
N7 C60 1.399(4) . ?
N7 C62 1.447(4) . ?
N8 C61 1.397(4) . ?
N8 C59 1.406(4) . ?
N8 C74 1.435(4) . ?
N9 C59 1.297(4) . ?
N10 C87 1.390(4) . ?
N10 C86 1.397(4) . ?
N10 C89 1.439(4) . ?
N11 C86 1.392(4) . ?
N11 C88 1.401(4) . ?
N11 C101 1.450(4) . ?
N12 C86 1.296(4) . ?
C2 C3 1.329(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.403(4) . ?
C4 C5 1.403(5) . ?
C5 C6 1.393(5) . ?
C5 C10 1.520(5) . ?
C6 C7 1.362(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.513(5) . ?
C10 C11 1.519(5) . ?
C10 C12 1.528(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.534(5) . ?
C13 C15 1.534(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(5) . ?
C16 C21 1.409(5) . ?
C17 C18 1.403(5) . ?
C17 C22 1.513(5) . ?
C18 C19 1.376(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.511(5) . ?
C22 C23 1.523(6) . ?
C22 C24 1.539(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.536(5) . ?
C25 C26 1.538(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.322(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.396(4) . ?
C31 C32 1.407(4) . ?
C32 C33 1.395(4) . ?
C32 C37 1.527(5) . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C40 1.534(4) . ?
C37 C38 1.537(5) . ?
C37 C39 1.538(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.523(5) . ?
C40 C41 1.537(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.404(4) . ?
C43 C44 1.411(4) . ?
C44 C45 1.400(4) . ?
C44 C49 1.513(5) . ?
C45 C46 1.382(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.528(4) . ?
C49 C51 1.533(5) . ?
C49 C50 1.538(5) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.526(5) . ?
C52 C54 1.542(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 C61 1.321(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.399(4) . ?
C62 C63 1.404(4) . ?
C63 C64 1.397(4) . ?
C63 C68 1.518(5) . ?
C64 C65 1.367(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.393(4) . ?
C66 H66 0.9500 . ?
C67 C71 1.520(4) . ?
C68 C69 1.535(4) . ?
C68 C70 1.537(4) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.530(5) . ?
C71 C72 1.540(5) . ?
C71 H71 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 . ?
C74 C75 1.408(4) . ?
C74 C79 1.412(4) . ?
C75 C76 1.401(4) . ?
C75 C80 1.519(4) . ?
C76 C77 1.381(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.377(4) . ?
C78 H78 0.9500 . ?
C79 C83 1.524(4) . ?
C80 C82 1.536(4) . ?
C80 C81 1.538(4) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.525(5) . ?
C83 C84 1.540(5) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 C88 1.317(4) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C94 1.389(5) . ?
C89 C90 1.411(5) . ?
C90 C91 1.395(5) . ?
C90 C95 1.499(5) . ?
C91 C92 1.355(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.366(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.419(5) . ?
C93 H93 0.9500 . ?
C94 C98 1.513(5) . ?
C95 C97 1.529(5) . ?
C95 C96 1.533(5) . ?
C95 H95 1.0000 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C100 1.533(6) . ?
C98 C99 1.536(6) . ?
C98 H98 1.0000 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.395(5) . ?
C101 C106 1.409(5) . ?
C102 C103 1.397(5) . ?
C102 C107 1.517(5) . ?
C103 C104 1.392(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.355(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.394(5) . ?
C105 H105 0.9500 . ?
C106 C110 1.504(6) . ?
C107 C109 1.529(5) . ?
C107 C108 1.528(6) . ?
C107 H107 1.0000 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 C111 1.533(6) . ?
C110 C112 1.549(6) . ?
C110 H110 1.0000 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 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
N3 Al1 N6 86.64(10) . . ?
N3 Al1 C55 106.10(13) . . ?
N6 Al1 C55 119.63(14) . . ?
N3 Al1 C56 119.00(13) . . ?
N6 Al1 C56 105.15(13) . . ?
C55 Al1 C56 117.12(15) . . ?
N3 Al1 Al2 43.39(7) . . ?
N6 Al1 Al2 43.28(7) . . ?
C55 Al1 Al2 123.11(12) . . ?
C56 Al1 Al2 119.77(11) . . ?
N6 Al2 N3 86.62(10) . . ?
N6 Al2 C57 107.57(13) . . ?
N3 Al2 C57 118.70(14) . . ?
N6 Al2 C58 117.37(13) . . ?
N3 Al2 C58 106.66(14) . . ?
C57 Al2 C58 116.63(17) . . ?
N6 Al2 Al1 43.37(7) . . ?
N3 Al2 Al1 43.27(7) . . ?
C57 Al2 Al1 123.59(12) . . ?
C58 Al2 Al1 119.77(12) . . ?
N9 Al3 N12 87.14(11) . . ?
N9 Al3 C113 108.48(13) . . ?
N12 Al3 C113 117.90(14) . . ?
N9 Al3 C114 116.58(13) . . ?
N12 Al3 C114 106.96(14) . . ?
C113 Al3 C114 116.53(16) . . ?
N9 Al3 Al4 43.84(8) . . ?
N12 Al3 Al4 43.31(7) . . ?
C113 Al3 Al4 123.54(12) . . ?
C114 Al3 Al4 119.93(12) . . ?
N12 Al4 N9 86.86(11) . . ?
N12 Al4 C116 117.63(13) . . ?
N9 Al4 C116 103.66(13) . . ?
N12 Al4 C115 104.43(13) . . ?
N9 Al4 C115 118.36(14) . . ?
C116 Al4 C115 121.28(16) . . ?
N12 Al4 Al3 43.45(8) . . ?
N9 Al4 Al3 43.42(7) . . ?
C116 Al4 Al3 118.11(12) . . ?
C115 Al4 Al3 120.61(12) . . ?
C2 N1 C1 110.5(2) . . ?
C2 N1 C4 120.2(2) . . ?
C1 N1 C4 127.5(2) . . ?
C3 N2 C1 110.1(2) . . ?
C3 N2 C16 121.0(2) . . ?
C1 N2 C16 128.6(2) . . ?
C1 N3 Al1 130.7(2) . . ?
C1 N3 Al2 135.9(2) . . ?
Al1 N3 Al2 93.34(11) . . ?
C28 N4 C29 109.7(2) . . ?
C28 N4 C31 129.8(2) . . ?
C29 N4 C31 120.2(2) . . ?
C30 N5 C28 110.2(2) . . ?
C30 N5 C43 121.4(2) . . ?
C28 N5 C43 126.8(2) . . ?
C28 N6 Al2 136.3(2) . . ?
C28 N6 Al1 130.1(2) . . ?
Al2 N6 Al1 93.35(11) . . ?
C59 N7 C60 110.7(2) . . ?
C59 N7 C62 129.3(2) . . ?
C60 N7 C62 120.0(2) . . ?
C61 N8 C59 110.0(2) . . ?
C61 N8 C74 121.6(2) . . ?
C59 N8 C74 126.8(2) . . ?
C59 N9 Al3 138.9(2) . . ?
C59 N9 Al4 127.4(2) . . ?
Al3 N9 Al4 92.74(11) . . ?
C87 N10 C86 110.2(2) . . ?
C87 N10 C89 120.6(2) . . ?
C86 N10 C89 129.1(2) . . ?
C86 N11 C88 110.0(2) . . ?
C86 N11 C101 128.2(2) . . ?
C88 N11 C101 121.2(2) . . ?
C86 N12 Al4 128.4(2) . . ?
C86 N12 Al3 138.2(2) . . ?
Al4 N12 Al3 93.23(11) . . ?
N3 C1 N1 128.5(3) . . ?
N3 C1 N2 128.2(3) . . ?
N1 C1 N2 103.3(2) . . ?
C3 C2 N1 108.1(3) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 108.0(3) . . ?
C2 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
C9 C4 C5 123.4(3) . . ?
C9 C4 N1 118.1(3) . . ?
C5 C4 N1 118.0(3) . . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 C10 120.3(3) . . ?
C4 C5 C10 122.2(3) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 116.1(3) . . ?
C4 C9 C13 122.2(3) . . ?
C8 C9 C13 121.7(3) . . ?
C11 C10 C5 113.8(3) . . ?
C11 C10 C12 108.9(3) . . ?
C5 C10 C12 109.8(3) . . ?
C11 C10 H10 108.1 . . ?
C5 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 110.6(3) . . ?
C9 C13 C15 112.4(3) . . ?
C14 C13 C15 110.1(3) . . ?
C9 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.8(3) . . ?
C17 C16 N2 119.0(3) . . ?
C21 C16 N2 118.0(3) . . ?
C16 C17 C18 116.8(3) . . ?
C16 C17 C22 121.0(3) . . ?
C18 C17 C22 122.1(3) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 117.0(4) . . ?
C20 C21 C25 119.3(3) . . ?
C16 C21 C25 123.7(3) . . ?
C17 C22 C23 111.9(3) . . ?
C17 C22 C24 113.0(4) . . ?
C23 C22 C24 108.1(3) . . ?
C17 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 112.5(4) . . ?
C21 C25 C26 110.4(3) . . ?
C27 C25 C26 109.7(3) . . ?
C21 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 N4 128.7(3) . . ?
N6 C28 N5 127.4(3) . . ?
N4 C28 N5 103.9(2) . . ?
C30 C29 N4 108.5(3) . . ?
C30 C29 H29 125.8 . . ?
N4 C29 H29 125.8 . . ?
C29 C30 N5 107.7(3) . . ?
C29 C30 H30 126.2 . . ?
N5 C30 H30 126.2 . . ?
C36 C31 C32 122.7(3) . . ?
C36 C31 N4 119.2(3) . . ?
C32 C31 N4 117.8(3) . . ?
C33 C32 C31 117.4(3) . . ?
C33 C32 C37 120.5(3) . . ?
C31 C32 C37 122.1(3) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 117.5(3) . . ?
C35 C36 C40 121.3(3) . . ?
C31 C36 C40 121.1(3) . . ?
C32 C37 C38 111.7(3) . . ?
C32 C37 C39 111.5(3) . . ?
C38 C37 C39 110.2(3) . . ?
C32 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C36 111.8(3) . . ?
C42 C40 C41 109.0(3) . . ?
C36 C40 C41 113.1(3) . . ?
C42 C40 H40 107.5 . . ?
C36 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 123.1(3) . . ?
C48 C43 N5 118.6(3) . . ?
C44 C43 N5 118.1(3) . . ?
C45 C44 C43 116.6(3) . . ?
C45 C44 C49 120.7(3) . . ?
C43 C44 C49 122.7(3) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 117.5(3) . . ?
C47 C48 C52 121.2(3) . . ?
C43 C48 C52 121.2(3) . . ?
C44 C49 C51 110.4(3) . . ?
C44 C49 C50 112.6(3) . . ?
C51 C49 C50 109.6(3) . . ?
C44 C49 H49 108.0 . . ?
C51 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 114.0(3) . . ?
C48 C52 C54 109.2(2) . . ?
C53 C52 C54 109.2(3) . . ?
C48 C52 H52 108.1 . . ?
C53 C52 H52 108.1 . . ?
C54 C52 H52 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Al1 C55 H55A 109.5 . . ?
Al1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Al1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Al1 C56 H56A 109.5 . . ?
Al1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Al1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Al2 C57 H57A 109.5 . . ?
Al2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Al2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Al2 C58 H58A 109.5 . . ?
Al2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Al2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 N7 129.9(3) . . ?
N9 C59 N8 126.9(3) . . ?
N7 C59 N8 103.2(2) . . ?
C61 C60 N7 107.9(3) . . ?
C61 C60 H60 126.0 . . ?
N7 C60 H60 126.0 . . ?
C60 C61 N8 108.3(3) . . ?
C60 C61 H61 125.9 . . ?
N8 C61 H61 125.9 . . ?
C67 C62 C63 123.2(3) . . ?
C67 C62 N7 118.6(3) . . ?
C63 C62 N7 117.9(3) . . ?
C64 C63 C62 116.7(3) . . ?
C64 C63 C68 121.4(3) . . ?
C62 C63 C68 121.9(3) . . ?
C65 C64 C63 121.4(3) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 120.6(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C67 120.8(3) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C62 117.1(3) . . ?
C66 C67 C71 121.3(3) . . ?
C62 C67 C71 121.5(3) . . ?
C63 C68 C69 112.3(3) . . ?
C63 C68 C70 112.6(3) . . ?
C69 C68 C70 109.2(3) . . ?
C63 C68 H68 107.5 . . ?
C69 C68 H68 107.5 . . ?
C70 C68 H68 107.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 C73 113.3(3) . . ?
C67 C71 C72 112.5(3) . . ?
C73 C71 C72 108.8(3) . . ?
C67 C71 H71 107.3 . . ?
C73 C71 H71 107.3 . . ?
C72 C71 H71 107.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 121.9(3) . . ?
C75 C74 N8 118.8(3) . . ?
C79 C74 N8 119.0(3) . . ?
C76 C75 C74 117.6(3) . . ?
C76 C75 C80 119.9(3) . . ?
C74 C75 C80 122.5(3) . . ?
C77 C76 C75 121.1(3) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C76 C77 C78 120.0(3) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 121.5(3) . . ?
C79 C78 H78 119.2 . . ?
C77 C78 H78 119.2 . . ?
C78 C79 C74 117.8(3) . . ?
C78 C79 C83 121.3(3) . . ?
C74 C79 C83 120.9(3) . . ?
C75 C80 C82 111.0(3) . . ?
C75 C80 C81 111.8(3) . . ?
C82 C80 C81 109.1(3) . . ?
C75 C80 H80 108.3 . . ?
C82 C80 H80 108.3 . . ?
C81 C80 H80 108.3 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C79 113.7(3) . . ?
C85 C83 C84 109.8(3) . . ?
C79 C83 C84 109.6(3) . . ?
C85 C83 H83 107.9 . . ?
C79 C83 H83 107.9 . . ?
C84 C83 H83 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N12 C86 N11 128.2(3) . . ?
N12 C86 N10 128.4(3) . . ?
N11 C86 N10 103.4(2) . . ?
C88 C87 N10 108.3(3) . . ?
C88 C87 H87 125.8 . . ?
N10 C87 H87 125.8 . . ?
C87 C88 N11 108.0(3) . . ?
C87 C88 H88 126.0 . . ?
N11 C88 H88 126.0 . . ?
C94 C89 C90 122.9(3) . . ?
C94 C89 N10 119.0(3) . . ?
C90 C89 N10 117.8(3) . . ?
C91 C90 C89 117.4(3) . . ?
C91 C90 C95 119.2(3) . . ?
C89 C90 C95 123.3(3) . . ?
C92 C91 C90 120.7(4) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C91 C92 C93 121.8(4) . . ?
C91 C92 H92 119.1 . . ?
C93 C92 H92 119.1 . . ?
C92 C93 C94 120.7(4) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
C89 C94 C93 116.4(3) . . ?
C89 C94 C98 121.6(3) . . ?
C93 C94 C98 121.9(3) . . ?
C90 C95 C97 113.9(3) . . ?
C90 C95 C96 111.0(3) . . ?
C97 C95 C96 109.3(3) . . ?
C90 C95 H95 107.5 . . ?
C97 C95 H95 107.5 . . ?
C96 C95 H95 107.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C98 C100 113.2(4) . . ?
C94 C98 C99 110.9(3) . . ?
C100 C98 C99 108.8(3) . . ?
C94 C98 H98 107.9 . . ?
C100 C98 H98 107.9 . . ?
C99 C98 H98 107.9 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C102 C101 C106 123.4(3) . . ?
C102 C101 N11 118.8(3) . . ?
C106 C101 N11 117.5(3) . . ?
C103 C102 C101 116.4(4) . . ?
C103 C102 C107 121.5(4) . . ?
C101 C102 C107 122.1(3) . . ?
C104 C103 C102 121.4(4) . . ?
C104 C103 H103 119.3 . . ?
C102 C103 H103 119.3 . . ?
C105 C104 C103 120.3(4) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C104 C105 C106 121.9(4) . . ?
C104 C105 H105 119.1 . . ?
C106 C105 H105 119.1 . . ?
C105 C106 C101 116.6(4) . . ?
C105 C106 C110 119.1(3) . . ?
C101 C106 C110 124.2(3) . . ?
C102 C107 C109 110.5(3) . . ?
C102 C107 C108 113.3(4) . . ?
C109 C107 C108 109.9(3) . . ?
C102 C107 H107 107.6 . . ?
C109 C107 H107 107.6 . . ?
C108 C107 H107 107.6 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C106 C110 C111 112.4(4) . . ?
C106 C110 C112 110.6(4) . . ?
C111 C110 C112 110.1(4) . . ?
C106 C110 H110 107.9 . . ?
C111 C110 H110 107.9 . . ?
C112 C110 H110 107.9 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
Al3 C113 H11J 109.5 . . ?
Al3 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
Al3 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
Al3 C114 H11M 109.5 . . ?
Al3 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
Al3 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
Al4 C115 H11P 109.5 . . ?
Al4 C115 H11Q 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
Al4 C115 H11R 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
Al4 C116 H11S 109.5 . . ?
Al4 C116 H11T 109.5 . . ?
H11S C116 H11T 109.5 . . ?
Al4 C116 H11U 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N3 C1 N1 -142.2(3) . . . . ?
Al2 N3 C1 N1 32.6(5) . . . . ?
Al1 N3 C1 N2 37.1(5) . . . . ?
Al2 N3 C1 N2 -148.2(3) . . . . ?
C2 N1 C1 N3 178.5(3) . . . . ?
C4 N1 C1 N3 13.8(5) . . . . ?
C2 N1 C1 N2 -0.9(3) . . . . ?
C4 N1 C1 N2 -165.6(3) . . . . ?
C3 N2 C1 N3 -178.6(3) . . . . ?
C16 N2 C1 N3 8.1(5) . . . . ?
C3 N2 C1 N1 0.8(3) . . . . ?
C16 N2 C1 N1 -172.5(3) . . . . ?
C1 N1 C2 C3 0.7(4) . . . . ?
C4 N1 C2 C3 166.7(3) . . . . ?
N1 C2 C3 N2 -0.2(4) . . . . ?
C1 N2 C3 C2 -0.4(4) . . . . ?
C16 N2 C3 C2 173.5(3) . . . . ?
C2 N1 C4 C9 86.3(4) . . . . ?
C1 N1 C4 C9 -110.3(3) . . . . ?
C2 N1 C4 C5 -85.9(4) . . . . ?
C1 N1 C4 C5 77.5(4) . . . . ?
C9 C4 C5 C6 1.2(5) . . . . ?
N1 C4 C5 C6 173.0(3) . . . . ?
C9 C4 C5 C10 -175.8(3) . . . . ?
N1 C4 C5 C10 -4.0(4) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C10 C5 C6 C7 176.6(3) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C5 C4 C9 C8 -1.1(5) . . . . ?
N1 C4 C9 C8 -172.9(3) . . . . ?
C5 C4 C9 C13 177.0(3) . . . . ?
N1 C4 C9 C13 5.3(4) . . . . ?
C7 C8 C9 C4 0.4(5) . . . . ?
C7 C8 C9 C13 -177.8(3) . . . . ?
C6 C5 C10 C11 40.6(5) . . . . ?
C4 C5 C10 C11 -142.5(3) . . . . ?
C6 C5 C10 C12 -81.8(4) . . . . ?
C4 C5 C10 C12 95.1(4) . . . . ?
C4 C9 C13 C14 -98.7(4) . . . . ?
C8 C9 C13 C14 79.4(4) . . . . ?
C4 C9 C13 C15 137.8(3) . . . . ?
C8 C9 C13 C15 -44.2(4) . . . . ?
C3 N2 C16 C17 -102.5(4) . . . . ?
C1 N2 C16 C17 70.1(4) . . . . ?
C3 N2 C16 C21 72.3(4) . . . . ?
C1 N2 C16 C21 -115.1(3) . . . . ?
C21 C16 C17 C18 2.7(5) . . . . ?
N2 C16 C17 C18 177.2(3) . . . . ?
C21 C16 C17 C22 -175.4(3) . . . . ?
N2 C16 C17 C22 -0.9(4) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C22 C17 C18 C19 176.8(3) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C19 C20 C21 C16 -0.6(5) . . . . ?
C19 C20 C21 C25 -178.1(3) . . . . ?
C17 C16 C21 C20 -1.8(5) . . . . ?
N2 C16 C21 C20 -176.4(3) . . . . ?
C17 C16 C21 C25 175.5(3) . . . . ?
N2 C16 C21 C25 0.9(5) . . . . ?
C16 C17 C22 C23 74.5(5) . . . . ?
C18 C17 C22 C23 -103.5(4) . . . . ?
C16 C17 C22 C24 -163.1(3) . . . . ?
C18 C17 C22 C24 18.9(5) . . . . ?
C20 C21 C25 C27 -48.0(5) . . . . ?
C16 C21 C25 C27 134.7(3) . . . . ?
C20 C21 C25 C26 74.9(4) . . . . ?
C16 C21 C25 C26 -102.4(4) . . . . ?
Al2 N6 C28 N4 33.9(5) . . . . ?
Al1 N6 C28 N4 -139.0(3) . . . . ?
Al2 N6 C28 N5 -146.9(3) . . . . ?
Al1 N6 C28 N5 40.3(4) . . . . ?
C29 N4 C28 N6 178.4(3) . . . . ?
C31 N4 C28 N6 4.2(5) . . . . ?
C29 N4 C28 N5 -1.0(3) . . . . ?
C31 N4 C28 N5 -175.2(3) . . . . ?
C30 N5 C28 N6 -178.5(3) . . . . ?
C43 N5 C28 N6 15.9(5) . . . . ?
C30 N5 C28 N4 0.9(3) . . . . ?
C43 N5 C28 N4 -164.7(3) . . . . ?
C28 N4 C29 C30 0.7(4) . . . . ?
C31 N4 C29 C30 175.6(3) . . . . ?
N4 C29 C30 N5 -0.1(4) . . . . ?
C28 N5 C30 C29 -0.5(4) . . . . ?
C43 N5 C30 C29 166.0(3) . . . . ?
C28 N4 C31 C36 79.9(4) . . . . ?
C29 N4 C31 C36 -93.8(3) . . . . ?
C28 N4 C31 C32 -106.7(3) . . . . ?
C29 N4 C31 C32 79.6(4) . . . . ?
C36 C31 C32 C33 1.6(4) . . . . ?
N4 C31 C32 C33 -171.5(3) . . . . ?
C36 C31 C32 C37 -178.2(3) . . . . ?
N4 C31 C32 C37 8.6(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C37 C32 C33 C34 -179.9(3) . . . . ?
C32 C33 C34 C35 -2.3(5) . . . . ?
C33 C34 C35 C36 2.6(5) . . . . ?
C34 C35 C36 C31 -0.8(4) . . . . ?
C34 C35 C36 C40 180.0(3) . . . . ?
C32 C31 C36 C35 -1.4(4) . . . . ?
N4 C31 C36 C35 171.7(3) . . . . ?
C32 C31 C36 C40 177.8(3) . . . . ?
N4 C31 C36 C40 -9.1(4) . . . . ?
C33 C32 C37 C38 80.9(4) . . . . ?
C31 C32 C37 C38 -99.3(4) . . . . ?
C33 C32 C37 C39 -43.0(4) . . . . ?
C31 C32 C37 C39 136.9(3) . . . . ?
C35 C36 C40 C42 -100.8(4) . . . . ?
C31 C36 C40 C42 80.0(4) . . . . ?
C35 C36 C40 C41 22.7(4) . . . . ?
C31 C36 C40 C41 -156.5(3) . . . . ?
C30 N5 C43 C48 -93.6(3) . . . . ?
C28 N5 C43 C48 70.5(4) . . . . ?
C30 N5 C43 C44 81.1(4) . . . . ?
C28 N5 C43 C44 -114.7(3) . . . . ?
C48 C43 C44 C45 -2.1(4) . . . . ?
N5 C43 C44 C45 -176.6(3) . . . . ?
C48 C43 C44 C49 176.7(3) . . . . ?
N5 C43 C44 C49 2.2(4) . . . . ?
C43 C44 C45 C46 -1.6(4) . . . . ?
C49 C44 C45 C46 179.5(3) . . . . ?
C44 C45 C46 C47 2.7(5) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C46 C47 C48 C43 -3.6(4) . . . . ?
C46 C47 C48 C52 172.4(3) . . . . ?
C44 C43 C48 C47 4.7(4) . . . . ?
N5 C43 C48 C47 179.2(2) . . . . ?
C44 C43 C48 C52 -171.3(3) . . . . ?
N5 C43 C48 C52 3.2(4) . . . . ?
C45 C44 C49 C51 78.2(4) . . . . ?
C43 C44 C49 C51 -100.6(3) . . . . ?
C45 C44 C49 C50 -44.7(4) . . . . ?
C43 C44 C49 C50 136.5(3) . . . . ?
C47 C48 C52 C53 30.4(4) . . . . ?
C43 C48 C52 C53 -153.8(3) . . . . ?
C47 C48 C52 C54 -92.1(3) . . . . ?
C43 C48 C52 C54 83.7(4) . . . . ?
Al3 N9 C59 N7 -25.3(5) . . . . ?
Al4 N9 C59 N7 140.0(3) . . . . ?
Al3 N9 C59 N8 155.1(2) . . . . ?
Al4 N9 C59 N8 -39.5(4) . . . . ?
C60 N7 C59 N9 -178.5(3) . . . . ?
C62 N7 C59 N9 -1.0(5) . . . . ?
C60 N7 C59 N8 1.1(3) . . . . ?
C62 N7 C59 N8 178.6(3) . . . . ?
C61 N8 C59 N9 178.4(3) . . . . ?
C74 N8 C59 N9 -15.9(5) . . . . ?
C61 N8 C59 N7 -1.2(3) . . . . ?
C74 N8 C59 N7 164.4(3) . . . . ?
C59 N7 C60 C61 -0.6(3) . . . . ?
C62 N7 C60 C61 -178.4(3) . . . . ?
N7 C60 C61 N8 -0.2(3) . . . . ?
C59 N8 C61 C60 0.9(3) . . . . ?
C74 N8 C61 C60 -165.6(3) . . . . ?
C59 N7 C62 C67 -87.3(4) . . . . ?
C60 N7 C62 C67 90.0(3) . . . . ?
C59 N7 C62 C63 99.0(4) . . . . ?
C60 N7 C62 C63 -83.7(3) . . . . ?
C67 C62 C63 C64 -2.1(4) . . . . ?
N7 C62 C63 C64 171.3(3) . . . . ?
C67 C62 C63 C68 177.9(3) . . . . ?
N7 C62 C63 C68 -8.7(4) . . . . ?
C62 C63 C64 C65 -0.5(5) . . . . ?
C68 C63 C64 C65 179.4(3) . . . . ?
C63 C64 C65 C66 2.3(5) . . . . ?
C64 C65 C66 C67 -1.5(5) . . . . ?
C65 C66 C67 C62 -1.0(4) . . . . ?
C65 C66 C67 C71 179.1(3) . . . . ?
C63 C62 C67 C66 2.8(4) . . . . ?
N7 C62 C67 C66 -170.5(3) . . . . ?
C63 C62 C67 C71 -177.2(3) . . . . ?
N7 C62 C67 C71 9.4(4) . . . . ?
C64 C63 C68 C69 -90.3(4) . . . . ?
C62 C63 C68 C69 89.6(3) . . . . ?
C64 C63 C68 C70 33.5(4) . . . . ?
C62 C63 C68 C70 -146.6(3) . . . . ?
C66 C67 C71 C73 -25.3(4) . . . . ?
C62 C67 C71 C73 154.7(3) . . . . ?
C66 C67 C71 C72 98.6(4) . . . . ?
C62 C67 C71 C72 -81.3(4) . . . . ?
C61 N8 C74 C75 -76.9(3) . . . . ?
C59 N8 C74 C75 119.0(3) . . . . ?
C61 N8 C74 C79 97.1(3) . . . . ?
C59 N8 C74 C79 -67.1(4) . . . . ?
C79 C74 C75 C76 2.5(4) . . . . ?
N8 C74 C75 C76 176.3(2) . . . . ?
C79 C74 C75 C80 -177.0(3) . . . . ?
N8 C74 C75 C80 -3.2(4) . . . . ?
C74 C75 C76 C77 0.7(4) . . . . ?
C80 C75 C76 C77 -179.8(3) . . . . ?
C75 C76 C77 C78 -1.7(5) . . . . ?
C76 C77 C78 C79 -0.6(5) . . . . ?
C77 C78 C79 C74 3.6(4) . . . . ?
C77 C78 C79 C83 -173.9(3) . . . . ?
C75 C74 C79 C78 -4.6(4) . . . . ?
N8 C74 C79 C78 -178.4(3) . . . . ?
C75 C74 C79 C83 172.9(3) . . . . ?
N8 C74 C79 C83 -0.9(4) . . . . ?
C76 C75 C80 C82 -75.8(4) . . . . ?
C74 C75 C80 C82 103.7(3) . . . . ?
C76 C75 C80 C81 46.2(4) . . . . ?
C74 C75 C80 C81 -134.2(3) . . . . ?
C78 C79 C83 C85 -28.8(4) . . . . ?
C74 C79 C83 C85 153.8(3) . . . . ?
C78 C79 C83 C84 94.5(3) . . . . ?
C74 C79 C83 C84 -82.9(3) . . . . ?
Al4 N12 C86 N11 -39.3(5) . . . . ?
Al3 N12 C86 N11 147.8(3) . . . . ?
Al4 N12 C86 N10 139.6(3) . . . . ?
Al3 N12 C86 N10 -33.3(5) . . . . ?
C88 N11 C86 N12 178.3(3) . . . . ?
C101 N11 C86 N12 -10.5(5) . . . . ?
C88 N11 C86 N10 -0.9(3) . . . . ?
C101 N11 C86 N10 170.4(3) . . . . ?
C87 N10 C86 N12 -178.3(3) . . . . ?
C89 N10 C86 N12 -2.3(5) . . . . ?
C87 N10 C86 N11 0.8(3) . . . . ?
C89 N10 C86 N11 176.8(3) . . . . ?
C86 N10 C87 C88 -0.5(4) . . . . ?
C89 N10 C87 C88 -176.9(3) . . . . ?
N10 C87 C88 N11 0.0(4) . . . . ?
C86 N11 C88 C87 0.6(4) . . . . ?
C101 N11 C88 C87 -171.4(3) . . . . ?
C87 N10 C89 C94 91.6(4) . . . . ?
C86 N10 C89 C94 -84.0(4) . . . . ?
C87 N10 C89 C90 -82.2(4) . . . . ?
C86 N10 C89 C90 102.2(4) . . . . ?
C94 C89 C90 C91 -1.0(5) . . . . ?
N10 C89 C90 C91 172.5(3) . . . . ?
C94 C89 C90 C95 -177.7(3) . . . . ?
N10 C89 C90 C95 -4.2(4) . . . . ?
C89 C90 C91 C92 -0.2(5) . . . . ?
C95 C90 C91 C92 176.6(3) . . . . ?
C90 C91 C92 C93 1.6(6) . . . . ?
C91 C92 C93 C94 -1.8(6) . . . . ?
C90 C89 C94 C93 0.9(5) . . . . ?
N10 C89 C94 C93 -172.6(3) . . . . ?
C90 C89 C94 C98 179.7(3) . . . . ?
N10 C89 C94 C98 6.2(5) . . . . ?
C92 C93 C94 C89 0.6(5) . . . . ?
C92 C93 C94 C98 -178.3(3) . . . . ?
C91 C90 C95 C97 45.2(4) . . . . ?
C89 C90 C95 C97 -138.1(3) . . . . ?
C91 C90 C95 C96 -78.6(4) . . . . ?
C89 C90 C95 C96 98.1(4) . . . . ?
C89 C94 C98 C100 149.6(3) . . . . ?
C93 C94 C98 C100 -31.6(5) . . . . ?
C89 C94 C98 C99 -87.8(4) . . . . ?
C93 C94 C98 C99 91.0(5) . . . . ?
C86 N11 C101 C102 -69.1(4) . . . . ?
C88 N11 C101 C102 101.3(4) . . . . ?
C86 N11 C101 C106 117.1(4) . . . . ?
C88 N11 C101 C106 -72.5(4) . . . . ?
C106 C101 C102 C103 -3.3(5) . . . . ?
N11 C101 C102 C103 -176.7(3) . . . . ?
C106 C101 C102 C107 175.3(3) . . . . ?
N11 C101 C102 C107 1.9(5) . . . . ?
C101 C102 C103 C104 1.8(5) . . . . ?
C107 C102 C103 C104 -176.7(3) . . . . ?
C102 C103 C104 C105 0.1(6) . . . . ?
C103 C104 C105 C106 -0.8(6) . . . . ?
C104 C105 C106 C101 -0.5(5) . . . . ?
C104 C105 C106 C110 178.3(4) . . . . ?
C102 C101 C106 C105 2.7(5) . . . . ?
N11 C101 C106 C105 176.2(3) . . . . ?
C102 C101 C106 C110 -176.1(3) . . . . ?
N11 C101 C106 C110 -2.6(5) . . . . ?
C103 C102 C107 C109 101.4(4) . . . . ?
C101 C102 C107 C109 -77.1(4) . . . . ?
C103 C102 C107 C108 -22.5(5) . . . . ?
C101 C102 C107 C108 159.1(3) . . . . ?
C105 C106 C110 C111 49.8(5) . . . . ?
C101 C106 C110 C111 -131.4(4) . . . . ?
C105 C106 C110 C112 -73.7(4) . . . . ?
C101 C106 C110 C112 105.1(4) . . . . ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.057



