# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_140707b
_database_code_depnum_ccdc_archive 'CCDC 1442772'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-06-20 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_structural     'L2H2, 2(Me2CO)'
_chemical_formula_moiety         'C48 H44 N4 O4, 2(C3 H6 O)'
_chemical_formula_sum            'C54 H56 N4 O6'
_chemical_formula_weight         857.02

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.5582(10)
_cell_length_b                   12.1677(7)
_cell_length_c                   16.0892(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.942(4)
_cell_angle_gamma                90
_cell_volume                     4749.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3025
_cell_measurement_theta_min      28.626
_cell_measurement_theta_max      3.33

_exptl_crystal_description       block
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            9158
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             4173
_reflns_number_gt                3045
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_refine_special_detail           ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+0.5937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4173
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.48445(5) 0.36162(10) 0.64092(8) 0.0568(3) Uani 1 1 d . . . . .
N2 N 0.33890(5) 0.34695(13) 0.72290(9) 0.0567(4) Uani 1 1 d . . . . .
C1 C 0.46087(6) 0.45900(14) 0.65342(9) 0.0408(4) Uani 1 1 d . . . . .
C2 C 0.41153(6) 0.46095(14) 0.68696(9) 0.0407(4) Uani 1 1 d . . . . .
C3 C 0.38667(6) 0.56130(14) 0.69785(9) 0.0423(4) Uani 1 1 d . . . . .
H3 H 0.3538 0.5614 0.7198 0.051 Uiso 1 1 calc R U . . .
C4 C 0.40836(6) 0.66137(14) 0.67774(9) 0.0404(4) Uani 1 1 d . . . . .
C5 C 0.45740(6) 0.65706(14) 0.64438(9) 0.0427(4) Uani 1 1 d . . . . .
H5 H 0.4731 0.7226 0.6301 0.051 Uiso 1 1 calc R U . . .
C6 C 0.48390(6) 0.55851(14) 0.63157(9) 0.0388(4) Uani 1 1 d . . . . .
C7 C 0.38851(7) 0.35837(15) 0.71284(10) 0.0476(4) Uani 1 1 d . . . . .
H7 H 0.4117 0.2978 0.7225 0.057 Uiso 1 1 calc R U . . .
C8 C 0.38093(6) 0.77133(15) 0.69185(10) 0.0480(4) Uani 1 1 d . . . . .
C9A C 0.36322(14) 0.8257(3) 0.60311(19) 0.0682(11) Uani 0.650(5) 1 d . . P A 1
H9A H 0.3380 0.7780 0.5686 0.102 Uiso 0.650(5) 1 calc R U P A 1
H9B H 0.3952 0.8373 0.5768 0.102 Uiso 0.650(5) 1 calc R U P A 1
H9C H 0.3456 0.8949 0.6098 0.102 Uiso 0.650(5) 1 calc R U P A 1
C10A C 0.41997(15) 0.8480(4) 0.7430(3) 0.0748(12) Uani 0.650(5) 1 d . . P A 1
H10A H 0.4528 0.8549 0.7180 0.112 Uiso 0.650(5) 1 calc R U P A 1
H10B H 0.4292 0.8197 0.7992 0.112 Uiso 0.650(5) 1 calc R U P A 1
H10C H 0.4030 0.9188 0.7449 0.112 Uiso 0.650(5) 1 calc R U P A 1
C11A C 0.32865(14) 0.7586(3) 0.7295(3) 0.0799(15) Uani 0.650(5) 1 d . . P A 1
H11A H 0.3042 0.7090 0.6956 0.120 Uiso 0.650(5) 1 calc R U P A 1
H11B H 0.3111 0.8289 0.7313 0.120 Uiso 0.650(5) 1 calc R U P A 1
H11C H 0.3374 0.7298 0.7855 0.120 Uiso 0.650(5) 1 calc R U P A 1
C9B C 0.3253(3) 0.7761(6) 0.6465(5) 0.084(3) Uani 0.350(5) 1 d . . P A 2
H9D H 0.3056 0.7112 0.6583 0.127 Uiso 0.350(5) 1 calc R U P A 2
H9E H 0.3264 0.7803 0.5872 0.127 Uiso 0.350(5) 1 calc R U P A 2
H9F H 0.3070 0.8399 0.6639 0.127 Uiso 0.350(5) 1 calc R U P A 2
C10B C 0.4148(4) 0.8708(6) 0.6766(9) 0.118(4) Uani 0.350(5) 1 d . . P A 2
H10D H 0.4512 0.8637 0.7079 0.177 Uiso 0.350(5) 1 calc R U P A 2
H10E H 0.3976 0.9358 0.6944 0.177 Uiso 0.350(5) 1 calc R U P A 2
H10F H 0.4170 0.8762 0.6177 0.177 Uiso 0.350(5) 1 calc R U P A 2
C11B C 0.3760(4) 0.7771(6) 0.7910(4) 0.096(3) Uani 0.350(5) 1 d . . P A 2
H11D H 0.4122 0.7742 0.8237 0.144 Uiso 0.350(5) 1 calc R U P A 2
H11E H 0.3546 0.7161 0.8055 0.144 Uiso 0.350(5) 1 calc R U P A 2
H11F H 0.3583 0.8446 0.8026 0.144 Uiso 0.350(5) 1 calc R U P A 2
C12 C 0.53598(6) 0.56001(15) 0.60028(9) 0.0443(4) Uani 1 1 d . . . . .
H12 H 0.5511 0.6272 0.5882 0.053 Uiso 1 1 calc R U . . .
N1 N 0.56188(5) 0.47138(12) 0.58870(8) 0.0431(3) Uani 1 1 d . . . . .
C13 C 0.61442(6) 0.47322(15) 0.56354(9) 0.0426(4) Uani 1 1 d . . . . .
C14 C 0.63551(7) 0.56258(17) 0.52509(10) 0.0555(5) Uani 1 1 d . . . . .
H14 H 0.6141 0.6254 0.5135 0.067 Uiso 1 1 calc R U . . .
C15 C 0.68793(7) 0.55906(19) 0.50393(11) 0.0644(6) Uani 1 1 d . . . . .
H15 H 0.7016 0.6192 0.4780 0.077 Uiso 1 1 calc R U . . .
C16 C 0.71973(7) 0.46701(19) 0.52122(11) 0.0612(6) Uani 1 1 d . . . . .
H16 H 0.7552 0.4654 0.5079 0.073 Uiso 1 1 calc R U . . .
C17 C 0.69960(6) 0.37698(17) 0.55805(10) 0.0544(5) Uani 1 1 d . . . . .
H17 H 0.7214 0.3147 0.5695 0.065 Uiso 1 1 calc R U . . .
C18 C 0.64688(6) 0.37898(15) 0.57804(9) 0.0438(4) Uani 1 1 d . . . . .
O2 O 0.62344(4) 0.28828(10) 0.61062(7) 0.0552(3) Uani 1 1 d . . . . .
C19 C 0.65897(6) 0.21722(15) 0.66139(11) 0.0500(4) Uani 1 1 d . . . . .
C20 C 0.67425(8) 0.11882(17) 0.62921(12) 0.0618(5) Uani 1 1 d . . . . .
H20 H 0.6618 0.1007 0.5733 0.074 Uiso 1 1 calc R U . . .
C21 C 0.70794(9) 0.04758(17) 0.67989(14) 0.0699(6) Uani 1 1 d . . . . .
H21 H 0.7187 -0.0183 0.6581 0.084 Uiso 1 1 calc R U . . .
C22 C 0.72554(9) 0.07342(18) 0.76186(14) 0.0701(6) Uani 1 1 d . . . . .
H22 H 0.7480 0.0247 0.7961 0.084 Uiso 1 1 calc R U . . .
C23 C 0.71026(8) 0.17152(18) 0.79456(12) 0.0637(5) Uani 1 1 d . . . . .
H23 H 0.7230 0.1888 0.8505 0.076 Uiso 1 1 calc R U . . .
C24 C 0.67606(6) 0.24468(15) 0.74501(11) 0.0511(4) Uani 1 1 d . . . . .
O29 O 0.48344(17) 0.1603(3) 0.47760(17) 0.2209(17) Uani 1 1 d . . . . .
C30 C 0.46823(19) 0.1313(2) 0.5395(2) 0.1183(12) Uani 1 1 d . . . . .
C31 C 0.40994(18) 0.1245(3) 0.5458(3) 0.1637(15) Uani 1 1 d . . . . .
H31A H 0.4012 0.1777 0.5858 0.245 Uiso 1 1 calc R U . . .
H31B H 0.4015 0.0522 0.5639 0.245 Uiso 1 1 calc R U . . .
H31C H 0.3885 0.1393 0.4918 0.245 Uiso 1 1 calc R U . . .
C32 C 0.50771(15) 0.1001(3) 0.6155(3) 0.1407(12) Uani 1 1 d . . . . .
H32A H 0.5075 0.0218 0.6224 0.211 Uiso 1 1 calc R U . . .
H32B H 0.4971 0.1347 0.6641 0.211 Uiso 1 1 calc R U . . .
H32C H 0.5441 0.1238 0.6090 0.211 Uiso 1 1 calc R U . . .
H1O H 0.5193(10) 0.3804(19) 0.6231(14) 0.097(7) Uiso 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
O1 C1 1.3476(19) . ?
O1 H1O 0.97(2) . ?
N2 C7 1.2616(19) . ?
N2 C24 1.417(2) 2_656 ?
C1 C2 1.401(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.457(2) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(2) . ?
C4 C8 1.531(2) . ?
C5 C6 1.395(2) . ?
C5 H5 0.9300 . ?
C6 C12 1.446(2) . ?
C7 H7 0.9300 . ?
C8 C9B 1.446(6) . ?
C8 C10A 1.491(4) . ?
C8 C11A 1.510(3) . ?
C8 C10B 1.510(8) . ?
C8 C9A 1.572(3) . ?
C8 C11B 1.620(6) . ?
C9A H9A 0.9600 . ?
C9A H9B 0.9600 . ?
C9A H9C 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C9B H9D 0.9600 . ?
C9B H9E 0.9600 . ?
C9B H9F 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12 N1 1.280(2) . ?
C12 H12 0.9300 . ?
N1 C13 1.4112(18) . ?
C13 C14 1.390(2) . ?
C13 C18 1.395(2) . ?
C14 C15 1.383(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9300 . ?
C18 O2 1.385(2) . ?
O2 C19 1.398(2) . ?
C19 C20 1.379(2) . ?
C19 C24 1.387(2) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 N2 1.417(2) 2_656 ?
O29 C30 1.171(3) . ?
C30 C31 1.453(5) . ?
C30 C32 1.487(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 O1 H1O 104.8(14) . . ?
C7 N2 C24 116.98(15) . 2_656 ?
O1 C1 C2 119.33(15) . . ?
O1 C1 C6 121.45(13) . . ?
C2 C1 C6 119.20(14) . . ?
C3 C2 C1 119.15(15) . . ?
C3 C2 C7 121.29(13) . . ?
C1 C2 C7 119.51(15) . . ?
C4 C3 C2 123.38(13) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 116.29(15) . . ?
C3 C4 C8 122.60(12) . . ?
C5 C4 C8 121.11(14) . . ?
C4 C5 C6 122.69(15) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.28(13) . . ?
C5 C6 C12 119.93(15) . . ?
C1 C6 C12 120.71(14) . . ?
N2 C7 C2 123.80(16) . . ?
N2 C7 H7 118.1 . . ?
C2 C7 H7 118.1 . . ?
C10A C8 C11A 110.9(3) . . ?
C9B C8 C10B 112.7(5) . . ?
C9B C8 C4 111.3(3) . . ?
C10A C8 C4 111.64(18) . . ?
C11A C8 C4 113.01(18) . . ?
C10B C8 C4 114.2(3) . . ?
C10A C8 C9A 107.6(3) . . ?
C11A C8 C9A 106.0(2) . . ?
C4 C8 C9A 107.39(17) . . ?
C9B C8 C11B 106.6(5) . . ?
C10B C8 C11B 104.6(6) . . ?
C4 C8 C11B 106.6(3) . . ?
C8 C9A H9A 109.5 . . ?
C8 C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C8 C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C8 C10A H10A 109.5 . . ?
C8 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8 C11A H11A 109.5 . . ?
C8 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8 C9B H9D 109.5 . . ?
C8 C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C8 C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C8 C10B H10D 109.5 . . ?
C8 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N1 C12 C6 121.78(15) . . ?
N1 C12 H12 119.1 . . ?
C6 C12 H12 119.1 . . ?
C12 N1 C13 121.71(15) . . ?
C14 C13 C18 118.32(14) . . ?
C14 C13 N1 124.09(15) . . ?
C18 C13 N1 117.58(15) . . ?
C15 C14 C13 120.72(17) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.93(18) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.52(15) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.96(17) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 O2 122.25(16) . . ?
C17 C18 C13 120.47(16) . . ?
O2 C18 C13 117.25(13) . . ?
C18 O2 C19 117.10(12) . . ?
C20 C19 C24 120.95(17) . . ?
C20 C19 O2 119.94(16) . . ?
C24 C19 O2 119.03(15) . . ?
C21 C20 C19 119.89(18) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.04(19) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.39(19) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.80(19) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 117.90(17) . . ?
C19 C24 N2 120.56(16) . 2_656 ?
C23 C24 N2 121.46(17) . 2_656 ?
O29 C30 C31 121.6(4) . . ?
O29 C30 C32 121.5(4) . . ?
C31 C30 C32 116.9(3) . . ?
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 . . ?

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
O1 C1 C2 C3 -178.46(14) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
O1 C1 C2 C7 4.0(2) . . . . ?
C6 C1 C2 C7 -177.62(14) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C7 C2 C3 C4 176.99(15) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C2 C3 C4 C8 -178.75(14) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C8 C4 C5 C6 179.24(14) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C4 C5 C6 C12 -177.20(14) . . . . ?
O1 C1 C6 C5 178.87(14) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
O1 C1 C6 C12 -4.4(2) . . . . ?
C2 C1 C6 C12 177.27(13) . . . . ?
C24 N2 C7 C2 -174.89(15) 2_656 . . . ?
C3 C2 C7 N2 21.5(2) . . . . ?
C1 C2 C7 N2 -161.03(16) . . . . ?
C3 C4 C8 C9B -58.6(4) . . . . ?
C5 C4 C8 C9B 122.1(4) . . . . ?
C3 C4 C8 C10A 125.9(3) . . . . ?
C5 C4 C8 C10A -53.4(3) . . . . ?
C3 C4 C8 C11A 0.1(3) . . . . ?
C5 C4 C8 C11A -179.2(2) . . . . ?
C3 C4 C8 C10B 172.4(6) . . . . ?
C5 C4 C8 C10B -6.9(6) . . . . ?
C3 C4 C8 C9A -116.4(2) . . . . ?
C5 C4 C8 C9A 64.3(2) . . . . ?
C3 C4 C8 C11B 57.3(4) . . . . ?
C5 C4 C8 C11B -122.0(4) . . . . ?
C5 C6 C12 N1 179.12(14) . . . . ?
C1 C6 C12 N1 2.4(2) . . . . ?
C6 C12 N1 C13 -175.70(13) . . . . ?
C12 N1 C13 C14 -20.3(2) . . . . ?
C12 N1 C13 C18 159.96(15) . . . . ?
C18 C13 C14 C15 -1.8(2) . . . . ?
N1 C13 C14 C15 178.52(15) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 O2 176.10(15) . . . . ?
C16 C17 C18 C13 -2.0(2) . . . . ?
C14 C13 C18 C17 2.9(2) . . . . ?
N1 C13 C18 C17 -177.34(14) . . . . ?
C14 C13 C18 O2 -175.30(14) . . . . ?
N1 C13 C18 O2 4.4(2) . . . . ?
C17 C18 O2 C19 31.7(2) . . . . ?
C13 C18 O2 C19 -150.06(14) . . . . ?
C18 O2 C19 C20 -102.65(18) . . . . ?
C18 O2 C19 C24 80.63(17) . . . . ?
C24 C19 C20 C21 -1.5(3) . . . . ?
O2 C19 C20 C21 -178.15(16) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C20 C19 C24 C23 1.8(2) . . . . ?
O2 C19 C24 C23 178.49(14) . . . . ?
C20 C19 C24 N2 178.69(15) . . . 2_656 ?
O2 C19 C24 N2 -4.6(2) . . . 2_656 ?
C22 C23 C24 C19 -1.6(3) . . . . ?
C22 C23 C24 N2 -178.42(16) . . . 2_656 ?

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
O1 H1O N1 0.97(2) 1.68(2) 2.5693(17) 151(2) .

_refine_diff_density_max         0.141
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.031

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cr13d
_database_code_depnum_ccdc_archive 'CCDC 1442773'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-06-20 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_structural     'L2H2, MeCN'
_chemical_formula_moiety         'C48 H44 N4 O4, C2 H3 N'
_chemical_formula_sum            'C50 H47 N5 O4'
_chemical_formula_weight         781.92

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'

_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                   15.1737(5)
_cell_length_b                   15.3473(6)
_cell_length_c                   19.2180(7)
_cell_angle_alpha                98.169(3)
_cell_angle_beta                 109.862(3)
_cell_angle_gamma                91.656(3)
_cell_volume                     4152.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(1)
_cell_measurement_reflns_used    6216
_cell_measurement_theta_min      3.426
_cell_measurement_theta_max      22.499



_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  1.062
_exptl_absorpt_process_details   
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_detector_area_resol_mean 16.0050

_diffrn_reflns_number            33814
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.426
_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.716
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.716
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.716
_reflns_number_total             10758
_reflns_number_gt                5230
_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       
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_cell_refinement       
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_data_reduction        
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014 (Sheldrick, 2014) and WINGX (Farrugia, 2012)'

_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)+(0.0308P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10758
_refine_ls_number_parameters     1093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_restrained_S_all      0.789
_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
O1 O 0.37462(13) 0.62040(14) 0.03860(11) 0.0256(6) Uani 1 1 d . . . . .
O2 O 0.36313(13) 0.39351(12) 0.02820(11) 0.0253(5) Uani 1 1 d . . . . .
O3 O 0.28263(16) 0.72275(16) 0.16542(13) 0.0366(7) Uani 1 1 d . . . . .
O4 O 0.18589(14) 0.90793(14) 0.08553(12) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.50395(16) 0.52056(16) 0.08762(13) 0.0224(7) Uani 1 1 d . . . . .
N2 N 0.29239(17) 0.86056(17) -0.00432(15) 0.0333(8) Uani 1 1 d . . . . .
N3 N 0.34525(17) 0.88586(17) 0.19452(14) 0.0278(7) Uani 1 1 d . . . . .
N4 N 0.34159(16) 0.46954(17) 0.15815(13) 0.0263(7) Uani 1 1 d . . . . .
C1 C 0.4422(2) 0.68745(19) 0.06244(16) 0.0198(8) Uani 1 1 d . . . . .
C2 C 0.4171(2) 0.77307(19) 0.05064(16) 0.0218(8) Uani 1 1 d . . . . .
C3 C 0.4863(2) 0.84196(19) 0.07373(16) 0.0244(8) Uani 1 1 d . . . . .
H3 H 0.4686 0.8979 0.0646 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5812(2) 0.8323(2) 0.10999(16) 0.0260(8) Uani 1 1 d . . . . .
C5 C 0.6043(2) 0.7473(2) 0.12172(16) 0.0247(8) Uani 1 1 d . . . . .
H5 H 0.6670 0.7380 0.1456 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5370(2) 0.67507(19) 0.09902(16) 0.0191(8) Uani 1 1 d . . . . .
C7 C 0.3184(2) 0.7875(2) 0.01411(16) 0.0258(8) Uani 1 1 d . . . . .
H7 H 0.2730 0.7409 0.0041 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6538(2) 0.9110(2) 0.12986(18) 0.0305(9) Uani 1 1 d . . . . .
C9 C 0.6658(2) 0.9316(2) 0.0578(2) 0.0595(12) Uani 1 1 d . . . . .
H9A H 0.6062 0.9431 0.0235 0.089 Uiso 1 1 calc R U . . .
H9B H 0.6893 0.8820 0.0352 0.089 Uiso 1 1 calc R U . . .
H9C H 0.7095 0.9826 0.0694 0.089 Uiso 1 1 calc R U . . .
C10 C 0.74976(19) 0.8932(2) 0.18280(18) 0.0430(10) Uani 1 1 d . . . . .
H10A H 0.7713 0.8419 0.1606 0.065 Uiso 1 1 calc R U . . .
H10B H 0.7446 0.8832 0.2295 0.065 Uiso 1 1 calc R U . . .
H10C H 0.7938 0.9432 0.1916 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6217(2) 0.9927(2) 0.1666(2) 0.0557(12) Uani 1 1 d . . . . .
H11A H 0.5613 1.0051 0.1341 0.084 Uiso 1 1 calc R U . . .
H11B H 0.6664 1.0422 0.1755 0.084 Uiso 1 1 calc R U . . .
H11C H 0.6172 0.9822 0.2134 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5657(2) 0.5872(2) 0.11040(16) 0.0217(8) Uani 1 1 d . . . . .
H12 H 0.6288 0.5791 0.1341 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5260(2) 0.43373(19) 0.09888(16) 0.0212(8) Uani 1 1 d . . . . .
C14 C 0.6142(2) 0.4078(2) 0.13497(16) 0.0274(8) Uani 1 1 d . . . . .
H14 H 0.6657 0.4495 0.1529 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6275(2) 0.3212(2) 0.14498(17) 0.0295(9) Uani 1 1 d . . . . .
H15 H 0.6874 0.3050 0.1695 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5520(2) 0.2593(2) 0.11862(17) 0.0286(9) Uani 1 1 d . . . . .
H16 H 0.5608 0.2010 0.1258 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4634(2) 0.28257(19) 0.08168(16) 0.0252(8) Uani 1 1 d . . . . .
H17 H 0.4125 0.2402 0.0639 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4503(2) 0.3689(2) 0.07098(16) 0.0216(8) Uani 1 1 d . . . . .
C19 C 0.2853(2) 0.36340(19) 0.04442(18) 0.0233(8) Uani 1 1 d . . . . .
C20 C 0.2201(2) 0.30100(19) -0.00679(18) 0.0294(9) Uani 1 1 d . . . . .
H20 H 0.2292 0.2755 -0.0504 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1396(2) 0.2766(2) 0.0079(2) 0.0388(10) Uani 1 1 d . . . . .
H21 H 0.0951 0.2337 -0.0257 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1261(2) 0.3156(2) 0.0719(2) 0.0407(10) Uani 1 1 d . . . . .
H22 H 0.0726 0.2987 0.0816 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1910(2) 0.3793(2) 0.12159(18) 0.0312(9) Uani 1 1 d . . . . .
H23 H 0.1808 0.4054 0.1646 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2716(2) 0.40540(19) 0.10870(17) 0.0220(8) Uani 1 1 d . . . . .
C25 C 0.3699(2) 0.7069(2) 0.20924(17) 0.0267(9) Uani 1 1 d . . . . .
C26 C 0.3887(2) 0.6192(2) 0.21606(17) 0.0245(8) Uani 1 1 d . . . . .
C27 C 0.4755(2) 0.6021(2) 0.26380(17) 0.0276(8) Uani 1 1 d . . . . .
H27 H 0.4869 0.5437 0.2689 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5468(2) 0.6679(2) 0.30466(17) 0.0267(8) Uani 1 1 d . . . . .
C29 C 0.5284(2) 0.7540(2) 0.29281(17) 0.0290(9) Uani 1 1 d . . . . .
H29 H 0.5756 0.7994 0.3167 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4407(2) 0.7742(2) 0.24590(17) 0.0254(8) Uani 1 1 d . . . . .
C31 C 0.3189(2) 0.5478(2) 0.16878(17) 0.0268(8) Uani 1 1 d . . . . .
H31 H 0.2569 0.5601 0.1462 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6386(2) 0.6442(2) 0.35954(18) 0.0288(8) Uani 1 1 d . . . . .
C33 C 0.6169(2) 0.5953(2) 0.41651(17) 0.0412(10) Uani 1 1 d . . . . .
H33A H 0.5845 0.6323 0.4428 0.062 Uiso 1 1 calc R U . . .
H33B H 0.6746 0.5810 0.4516 0.062 Uiso 1 1 calc R U . . .
H33C H 0.5780 0.5420 0.3909 0.062 Uiso 1 1 calc R U . . .
C34 C 0.7041(2) 0.7258(2) 0.40296(19) 0.0550(12) Uani 1 1 d . . . . .
H34A H 0.6727 0.7640 0.4293 0.083 Uiso 1 1 calc R U . . .
H34B H 0.7211 0.7566 0.3687 0.083 Uiso 1 1 calc R U . . .
H34C H 0.7597 0.7083 0.4383 0.083 Uiso 1 1 calc R U . . .
C35 C 0.6899(2) 0.5848(2) 0.31835(18) 0.0453(10) Uani 1 1 d . . . . .
H35A H 0.6494 0.5329 0.2907 0.068 Uiso 1 1 calc R U . . .
H35B H 0.7456 0.5677 0.3540 0.068 Uiso 1 1 calc R U . . .
H35C H 0.7070 0.6161 0.2844 0.068 Uiso 1 1 calc R U . . .
C36 C 0.4267(2) 0.8640(2) 0.23275(17) 0.0298(9) Uani 1 1 d . . . . .
H36 H 0.4773 0.9067 0.2522 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3317(2) 0.9716(2) 0.17618(17) 0.0262(8) Uani 1 1 d . . . . .
C38 C 0.3926(2) 1.0464(2) 0.21205(18) 0.0351(9) Uani 1 1 d . . . . .
H38 H 0.4465 1.0420 0.2525 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3747(2) 1.1270(2) 0.18880(19) 0.0385(10) Uani 1 1 d . . . . .
H39 H 0.4165 1.1762 0.2136 0.046 Uiso 1 1 calc R U . . .
C40 C 0.2956(2) 1.1348(2) 0.12933(19) 0.0359(9) Uani 1 1 d . . . . .
H40 H 0.2839 1.1893 0.1136 0.043 Uiso 1 1 calc R U . . .
C41 C 0.2332(2) 1.0617(2) 0.09266(18) 0.0341(9) Uani 1 1 d . . . . .
H41 H 0.1796 1.0669 0.0521 0.041 Uiso 1 1 calc R U . . .
C42 C 0.2507(2) 0.9806(2) 0.11650(18) 0.0292(9) Uani 1 1 d . . . . .
C43 C 0.1419(2) 0.8918(2) 0.00778(19) 0.0293(9) Uani 1 1 d . . . . .
C44 C 0.0466(2) 0.8945(2) -0.0222(2) 0.0341(9) Uani 1 1 d . . . . .
H44 H 0.0124 0.9118 0.0087 0.041 Uiso 1 1 calc R U . . .
C45 C 0.0011(2) 0.8715(2) -0.0990(2) 0.0398(10) Uani 1 1 d . . . . .
H45 H -0.0639 0.8717 -0.1196 0.048 Uiso 1 1 calc R U . . .
C46 C 0.0526(2) 0.8484(2) -0.1443(2) 0.0411(10) Uani 1 1 d . . . . .
H46 H 0.0224 0.8344 -0.1959 0.049 Uiso 1 1 calc R U . . .
C47 C 0.1488(2) 0.8458(2) -0.11389(19) 0.0359(9) Uani 1 1 d . . . . .
H47 H 0.1831 0.8303 -0.1451 0.043 Uiso 1 1 calc R U . . .
C48 C 0.1946(2) 0.86619(19) -0.0369(2) 0.0291(9) Uani 1 1 d . . . . .
O51 O 0.14168(15) 0.46593(15) 0.48863(12) 0.0324(6) Uani 1 1 d . . . . .
O52 O 0.08225(13) 0.23799(13) 0.41532(11) 0.0291(6) Uani 1 1 d . . . . .
O53 O 0.26864(14) 0.50245(15) 0.38152(11) 0.0283(6) Uani 1 1 d . . . . .
O54 O 0.44496(13) 0.65058(13) 0.49171(11) 0.0278(6) Uani 1 1 d . . . . .
N51 N -0.01171(17) 0.38358(17) 0.39921(14) 0.0270(7) Uani 1 1 d . . . . .
N52 N 0.31845(17) 0.68540(17) 0.56427(15) 0.0307(7) Uani 1 1 d . . . . .
N53 N 0.29653(16) 0.66394(16) 0.37318(14) 0.0233(7) Uani 1 1 d . . . . .
N54 N 0.12989(17) 0.26620(17) 0.29186(14) 0.0310(7) Uani 1 1 d . . . . .
C51 C 0.1067(2) 0.5399(2) 0.46365(17) 0.0253(8) Uani 1 1 d . . . . .
C52 C 0.1640(2) 0.6192(2) 0.48967(17) 0.0256(8) Uani 1 1 d . . . . .
C53 C 0.1282(2) 0.6957(2) 0.46487(17) 0.0294(9) Uani 1 1 d . . . . .
H53 H 0.1664 0.7483 0.4838 0.035 Uiso 1 1 calc R U . . .
C54 C 0.0389(2) 0.6984(2) 0.41358(17) 0.0256(8) Uani 1 1 d . . . . .
C55 C -0.0158(2) 0.6184(2) 0.38708(17) 0.0272(9) Uani 1 1 d . . . . .
H55 H -0.0762 0.6175 0.3524 0.033 Uiso 1 1 calc R U . . .
C56 C 0.01651(19) 0.5389(2) 0.41070(16) 0.0219(8) Uani 1 1 d . . . . .
C57 C 0.2611(2) 0.6181(2) 0.53788(17) 0.0293(9) Uani 1 1 d . . . . .
H57 H 0.2822 0.5641 0.5501 0.035 Uiso 1 1 calc R U . . .
C58 C 0.0041(2) 0.7853(2) 0.38852(19) 0.0296(9) Uani 1 1 d . . . . .
C59 C -0.0218(3) 0.8400(3) 0.4500(2) 0.1004(18) Uani 1 1 d . . . . .
H59A H 0.0312 0.8488 0.4958 0.151 Uiso 1 1 calc R U . . .
H59B H -0.0735 0.8095 0.4570 0.151 Uiso 1 1 calc R U . . .
H59C H -0.0396 0.8962 0.4359 0.151 Uiso 1 1 calc R U . . .
C60 C -0.0791(3) 0.7714(2) 0.3164(2) 0.0858(16) Uani 1 1 d . . . . .
H60A H -0.1293 0.7372 0.3223 0.129 Uiso 1 1 calc R U . . .
H60B H -0.0612 0.7405 0.2768 0.129 Uiso 1 1 calc R U . . .
H60C H -0.0997 0.8276 0.3041 0.129 Uiso 1 1 calc R U . . .
C61 C 0.0809(2) 0.8394(3) 0.3760(2) 0.0826(16) Uani 1 1 d . . . . .
H61A H 0.1352 0.8495 0.4210 0.124 Uiso 1 1 calc R U . . .
H61B H 0.0588 0.8949 0.3631 0.124 Uiso 1 1 calc R U . . .
H61C H 0.0973 0.8078 0.3359 0.124 Uiso 1 1 calc R U . . .
C62 C -0.0411(2) 0.4562(2) 0.37824(17) 0.0273(9) Uani 1 1 d . . . . .
H62 H -0.1000 0.4559 0.3417 0.033 Uiso 1 1 calc R U . . .
C63 C -0.0636(2) 0.3009(2) 0.36687(16) 0.0240(8) Uani 1 1 d . . . . .
C64 C -0.1601(2) 0.2896(2) 0.33129(17) 0.0320(9) Uani 1 1 d . . . . .
H64 H -0.1946 0.3389 0.3266 0.038 Uiso 1 1 calc R U . . .
C65 C -0.2064(2) 0.2065(2) 0.30256(18) 0.0371(9) Uani 1 1 d . . . . .
H65 H -0.2713 0.2000 0.2788 0.045 Uiso 1 1 calc R U . . .
C66 C -0.1553(2) 0.1331(2) 0.30946(18) 0.0360(9) Uani 1 1 d . . . . .
H66 H -0.1859 0.0770 0.2899 0.043 Uiso 1 1 calc R U . . .
C67 C -0.0585(2) 0.1427(2) 0.34546(17) 0.0337(9) Uani 1 1 d . . . . .
H67 H -0.0245 0.0931 0.3501 0.040 Uiso 1 1 calc R U . . .
C68 C -0.0127(2) 0.2258(2) 0.37440(17) 0.0279(9) Uani 1 1 d . . . . .
C69 C 0.1391(2) 0.1796(2) 0.39131(18) 0.0281(8) Uani 1 1 d . . . . .
C70 C 0.1725(2) 0.1104(2) 0.42910(18) 0.0346(9) Uani 1 1 d . . . . .
H70 H 0.1553 0.1006 0.4696 0.041 Uiso 1 1 calc R U . . .
C71 C 0.2317(2) 0.0560(2) 0.4063(2) 0.0395(10) Uani 1 1 d . . . . .
H71 H 0.2554 0.0100 0.4319 0.047 Uiso 1 1 calc R U . . .
C72 C 0.2558(2) 0.0697(2) 0.3454(2) 0.0425(10) Uani 1 1 d . . . . .
H72 H 0.2949 0.0323 0.3297 0.051 Uiso 1 1 calc R U . . .
C73 C 0.2223(2) 0.1385(2) 0.30769(19) 0.0390(10) Uani 1 1 d . . . . .
H73 H 0.2384 0.1466 0.2663 0.047 Uiso 1 1 calc R U . . .
C74 C 0.1651(2) 0.1957(2) 0.33061(18) 0.0281(9) Uani 1 1 d . . . . .
C75 C 0.1877(2) 0.5016(2) 0.32321(17) 0.0235(8) Uani 1 1 d . . . . .
C76 C 0.1308(2) 0.42282(19) 0.29510(16) 0.0211(8) Uani 1 1 d . . . . .
C77 C 0.0466(2) 0.4206(2) 0.23567(17) 0.0250(8) Uani 1 1 d . . . . .
H77 H 0.0095 0.3674 0.2171 0.030 Uiso 1 1 calc R U . . .
C78 C 0.0152(2) 0.4940(2) 0.20280(17) 0.0233(8) Uani 1 1 d . . . . .
C79 C 0.07546(19) 0.5705(2) 0.22976(16) 0.0253(8) Uani 1 1 d . . . . .
H79 H 0.0582 0.6200 0.2069 0.030 Uiso 1 1 calc R U . . .
C80 C 0.1604(2) 0.5769(2) 0.28927(16) 0.0205(8) Uani 1 1 d . . . . .
C81 C 0.1622(2) 0.3438(2) 0.32705(18) 0.0268(8) Uani 1 1 d . . . . .
H81 H 0.2073 0.3501 0.3748 0.032 Uiso 1 1 calc R U . . .
C82 C -0.0769(2) 0.4916(2) 0.13767(17) 0.0294(9) Uani 1 1 d . . . . .
C83 C -0.0576(2) 0.5122(2) 0.06845(17) 0.0435(10) Uani 1 1 d . . . . .
H83A H -0.1160 0.5105 0.0277 0.065 Uiso 1 1 calc R U . . .
H83B H -0.0194 0.4690 0.0547 0.065 Uiso 1 1 calc R U . . .
H83C H -0.0252 0.5699 0.0795 0.065 Uiso 1 1 calc R U . . .
C84 C -0.1383(2) 0.5621(2) 0.15861(18) 0.0428(10) Uani 1 1 d . . . . .
H84A H -0.1964 0.5604 0.1174 0.064 Uiso 1 1 calc R U . . .
H84B H -0.1054 0.6195 0.1694 0.064 Uiso 1 1 calc R U . . .
H84C H -0.1514 0.5500 0.2020 0.064 Uiso 1 1 calc R U . . .
C85 C -0.1342(2) 0.4021(2) 0.11769(19) 0.0463(11) Uani 1 1 d . . . . .
H85A H -0.1914 0.4038 0.0765 0.069 Uiso 1 1 calc R U . . .
H85B H -0.1488 0.3897 0.1603 0.069 Uiso 1 1 calc R U . . .
H85C H -0.0982 0.3568 0.1038 0.069 Uiso 1 1 calc R U . . .
C86 C 0.2206(2) 0.6583(2) 0.31579(17) 0.0251(8) Uani 1 1 d . . . . .
H86 H 0.2045 0.7067 0.2913 0.030 Uiso 1 1 calc R U . . .
C87 C 0.3602(2) 0.7393(2) 0.40399(17) 0.0232(8) Uani 1 1 d . . . . .
C88 C 0.3524(2) 0.8195(2) 0.37738(17) 0.0284(9) Uani 1 1 d . . . . .
H88 H 0.3007 0.8267 0.3361 0.034 Uiso 1 1 calc R U . . .
C89 C 0.4206(2) 0.8882(2) 0.41158(18) 0.0319(9) Uani 1 1 d . . . . .
H89 H 0.4147 0.9413 0.3930 0.038 Uiso 1 1 calc R U . . .
C90 C 0.4975(2) 0.8790(2) 0.47319(18) 0.0338(9) Uani 1 1 d . . . . .
H90 H 0.5438 0.9253 0.4955 0.041 Uiso 1 1 calc R U . . .
C91 C 0.5054(2) 0.8006(2) 0.50164(17) 0.0312(9) Uani 1 1 d . . . . .
H91 H 0.5566 0.7944 0.5437 0.037 Uiso 1 1 calc R U . . .
C92 C 0.4369(2) 0.7314(2) 0.46733(17) 0.0248(8) Uani 1 1 d . . . . .
C93 C 0.4761(2) 0.65251(19) 0.56953(17) 0.0250(8) Uani 1 1 d . . . . .
C94 C 0.5650(2) 0.6309(2) 0.60656(18) 0.0308(9) Uani 1 1 d . . . . .
H94 H 0.6063 0.6181 0.5808 0.037 Uiso 1 1 calc R U . . .
C95 C 0.5929(2) 0.6283(2) 0.68270(19) 0.0338(9) Uani 1 1 d . . . . .
H95 H 0.6532 0.6138 0.7083 0.041 Uiso 1 1 calc R U . . .
C96 C 0.5314(2) 0.64704(19) 0.72037(19) 0.0325(9) Uani 1 1 d . . . . .
H96 H 0.5504 0.6459 0.7716 0.039 Uiso 1 1 calc R U . . .
C97 C 0.4412(2) 0.66761(19) 0.68215(19) 0.0313(9) Uani 1 1 d . . . . .
H97 H 0.4001 0.6806 0.7080 0.038 Uiso 1 1 calc R U . . .
C98 C 0.4118(2) 0.66902(19) 0.60586(18) 0.0240(8) Uani 1 1 d . . . . .
C171 C 0.6492(9) 0.1066(8) 0.4016(7) 0.057(4) Uiso 0.5 1 d . . P . .
C172 C 0.6838(9) 0.1120(9) 0.4345(8) 0.059(4) Uiso 0.35 1 d . . P . .
C173 C 0.6314(15) 0.0850(14) 0.4121(13) 0.053(7) Uiso 0.25 1 d . . P . .
C174 C 0.6854(3) 0.0220(4) 0.3948(3) 0.0846(15) Uiso 1 1 d . . . . .
N175 N 0.6872(6) -0.0503(6) 0.3670(5) 0.108(3) Uiso 0.5 1 d . . P . .
N176 N 0.7469(6) -0.0344(5) 0.3913(4) 0.088(3) Uiso 0.5 1 d . . P . .
C181 C 0.050(2) 0.9673(16) 0.2236(15) 0.119(11) Uiso 0.3 1 d . . P . .
C182 C 0.0436(10) 0.9516(7) 0.1914(6) 0.054(3) Uiso 0.55 1 d . . P . .
C183 C 0.0925(15) 0.9466(13) 0.2095(14) 0.067(7) Uiso 0.25 1 d . . P . .
C184 C 0.0459(4) 0.8561(4) 0.1841(3) 0.0723(17) Uiso 0.8 1 d . . P . .
C185 C -0.0191(18) 0.9425(13) 0.1635(13) 0.058(7) Uiso 0.2 1 d . . P . .
N186 N 0.0383(6) 0.7772(5) 0.1701(4) 0.079(3) Uiso 0.55 1 d . . P . .
N187 N 0.0884(9) 0.7853(9) 0.1837(7) 0.070(4) Uiso 0.3 1 d . . P . .
N188 N -0.030(2) 0.8010(19) 0.1615(15) 0.103(10) Uiso 0.15 1 d . . P . .
C189 C 0.1027(19) 0.694(2) 0.0505(18) 0.091(10) Uiso 0.15 1 d . . P . .
C190 C 0.0907(19) 0.7403(19) 0.1236(18) 0.073(9) Uiso 0.15 1 d . . P . .
C191 C -0.0854(19) 0.9181(17) 0.1094(16) 0.065(8) Uiso 0.15 1 d . . P . .
H1O H 0.410(2) 0.564(2) 0.0522(16) 0.057(11) Uiso 1 1 d . . . . .
H3O H 0.283(2) 0.779(2) 0.1634(19) 0.064(14) Uiso 1 1 d . . . . .
H51O H 0.092(2) 0.421(2) 0.467(2) 0.081(14) Uiso 1 1 d . . . . .
H53O H 0.299(2) 0.562(2) 0.3896(16) 0.051(11) Uiso 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
O1 C1 1.344(3) . ?
O1 H1O 1.05(3) . ?
O2 C18 1.395(3) . ?
O2 C19 1.401(3) . ?
O3 C25 1.356(3) . ?
O3 H3O 0.86(3) . ?
O4 C42 1.385(3) . ?
O4 C43 1.395(3) . ?
N1 C12 1.286(3) . ?
N1 C13 1.412(3) . ?
N2 C7 1.258(3) . ?
N2 C48 1.411(3) . ?
N3 C36 1.287(3) . ?
N3 C37 1.412(4) . ?
N4 C31 1.267(3) . ?
N4 C24 1.410(3) . ?
C1 C6 1.402(4) . ?
C1 C2 1.407(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.460(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(4) . ?
C4 C8 1.525(4) . ?
C5 C6 1.399(4) . ?
C5 H5 0.9300 . ?
C6 C12 1.453(4) . ?
C7 H7 0.9300 . ?
C8 C10 1.525(4) . ?
C8 C11 1.525(4) . ?
C8 C9 1.531(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C13 C14 1.382(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9300 . ?
C19 C20 1.372(4) . ?
C19 C24 1.393(4) . ?
C20 C21 1.396(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9300 . ?
C25 C30 1.390(4) . ?
C25 C26 1.399(4) . ?
C26 C27 1.384(4) . ?
C26 C31 1.465(4) . ?
C27 C28 1.394(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(4) . ?
C28 C32 1.525(4) . ?
C29 C30 1.403(4) . ?
C29 H29 0.9300 . ?
C30 C36 1.445(4) . ?
C31 H31 0.9300 . ?
C32 C35 1.522(4) . ?
C32 C34 1.524(4) . ?
C32 C33 1.527(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C37 C38 1.389(4) . ?
C37 C42 1.394(4) . ?
C38 C39 1.377(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(4) . ?
C41 H41 0.9300 . ?
C43 C44 1.367(4) . ?
C43 C48 1.387(4) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.373(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(4) . ?
C47 H47 0.9300 . ?
O51 C51 1.348(3) . ?
O51 H51O 0.95(3) . ?
O52 C68 1.380(3) . ?
O52 C69 1.399(3) . ?
O53 C75 1.350(3) . ?
O53 H53O 0.98(3) . ?
O54 C92 1.381(3) . ?
O54 C93 1.403(3) . ?
N51 C62 1.279(3) . ?
N51 C63 1.415(3) . ?
N52 C57 1.257(3) . ?
N52 C98 1.420(3) . ?
N53 C86 1.286(3) . ?
N53 C87 1.405(3) . ?
N54 C81 1.276(3) . ?
N54 C74 1.415(4) . ?
C51 C56 1.399(4) . ?
C51 C52 1.400(4) . ?
C52 C53 1.386(4) . ?
C52 C57 1.451(4) . ?
C53 C54 1.385(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.390(4) . ?
C54 C58 1.529(4) . ?
C55 C56 1.406(4) . ?
C55 H55 0.9300 . ?
C56 C62 1.450(4) . ?
C57 H57 0.9300 . ?
C58 C60 1.507(4) . ?
C58 C61 1.515(4) . ?
C58 C59 1.519(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62 0.9300 . ?
C63 C64 1.383(4) . ?
C63 C68 1.404(4) . ?
C64 C65 1.381(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.387(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.379(4) . ?
C67 H67 0.9300 . ?
C69 C70 1.383(4) . ?
C69 C74 1.403(4) . ?
C70 C71 1.379(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.380(4) . ?
C71 H71 0.9300 . ?
C72 C73 1.377(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.383(4) . ?
C73 H73 0.9300 . ?
C75 C76 1.392(4) . ?
C75 C80 1.411(4) . ?
C76 C77 1.390(4) . ?
C76 C81 1.456(4) . ?
C77 C78 1.387(4) . ?
C77 H77 0.9300 . ?
C78 C79 1.388(4) . ?
C78 C82 1.522(4) . ?
C79 C80 1.392(3) . ?
C79 H79 0.9300 . ?
C80 C86 1.447(4) . ?
C81 H81 0.9300 . ?
C82 C83 1.528(4) . ?
C82 C85 1.532(4) . ?
C82 C84 1.546(4) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86 0.9300 . ?
C87 C92 1.392(4) . ?
C87 C88 1.392(4) . ?
C88 C89 1.374(4) . ?
C88 H88 0.9300 . ?
C89 C90 1.379(4) . ?
C89 H89 0.9300 . ?
C90 C91 1.382(4) . ?
C90 H90 0.9300 . ?
C91 C92 1.383(4) . ?
C91 H91 0.9300 . ?
C93 C94 1.370(4) . ?
C93 C98 1.390(4) . ?
C94 C95 1.385(4) . ?
C94 H94 0.9300 . ?
C95 C96 1.376(4) . ?
C95 H95 0.9300 . ?
C96 C97 1.386(4) . ?
C96 H96 0.9300 . ?
C97 C98 1.384(4) . ?
C97 H97 0.9300 . ?
C171 C173 0.52(2) . ?
C171 C172 0.662(16) . ?
C171 C174 1.431(12) . ?
C172 C173 0.83(2) . ?
C172 C174 1.486(13) . ?
C173 C174 1.36(2) . ?
C174 N175 1.165(9) . ?
C174 N176 1.301(8) . ?
N175 N176 0.874(10) . ?
C181 C182 0.60(3) . ?
C181 C183 0.84(3) . ?
C181 C185 1.27(4) . ?
C181 C184 1.76(2) . ?
C182 C183 0.715(19) . ?
C182 C185 0.92(2) . ?
C182 C184 1.455(11) . ?
C183 C184 1.48(2) . ?
C183 C185 1.62(3) . ?
C184 N186 1.195(9) . ?
C184 N187 1.281(13) . ?
C184 N188 1.32(3) . ?
C184 C185 1.69(2) . ?
C185 C191 1.18(3) . ?
N186 N187 0.715(13) . ?
N186 N188 1.08(3) . ?
N186 C190 1.46(3) . ?
N187 C190 1.27(3) . ?
N187 N188 1.74(3) . ?
C189 C190 1.55(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 O1 H1O 104.9(16) . . ?
C18 O2 C19 116.3(2) . . ?
C25 O3 H3O 108(2) . . ?
C42 O4 C43 117.8(2) . . ?
C12 N1 C13 123.2(3) . . ?
C7 N2 C48 116.6(3) . . ?
C36 N3 C37 121.8(3) . . ?
C31 N4 C24 117.7(3) . . ?
O1 C1 C6 122.2(3) . . ?
O1 C1 C2 119.0(3) . . ?
C6 C1 C2 118.8(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 121.2(3) . . ?
C1 C2 C7 119.5(3) . . ?
C2 C3 C4 123.6(3) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 116.1(3) . . ?
C5 C4 C8 123.6(3) . . ?
C3 C4 C8 120.2(3) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C12 120.1(3) . . ?
C1 C6 C12 120.2(3) . . ?
N2 C7 C2 122.5(3) . . ?
N2 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C10 C8 C11 108.2(3) . . ?
C10 C8 C4 112.5(3) . . ?
C11 C8 C4 111.0(3) . . ?
C10 C8 C9 108.0(3) . . ?
C11 C8 C9 108.2(3) . . ?
C4 C8 C9 108.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C6 120.0(3) . . ?
N1 C12 H12 120.0 . . ?
C6 C12 H12 120.0 . . ?
C14 C13 C18 117.9(3) . . ?
C14 C13 N1 126.1(3) . . ?
C18 C13 N1 116.0(3) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 O2 121.4(3) . . ?
C17 C18 C13 120.7(3) . . ?
O2 C18 C13 117.7(3) . . ?
C20 C19 C24 121.9(3) . . ?
C20 C19 O2 119.5(3) . . ?
C24 C19 O2 118.2(3) . . ?
C19 C20 C21 118.6(3) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 117.8(3) . . ?
C23 C24 N4 123.7(3) . . ?
C19 C24 N4 118.4(3) . . ?
O3 C25 C30 122.4(3) . . ?
O3 C25 C26 118.1(3) . . ?
C30 C25 C26 119.5(3) . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 C31 121.6(3) . . ?
C25 C26 C31 119.3(3) . . ?
C26 C27 C28 123.3(3) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C29 C28 C27 116.5(3) . . ?
C29 C28 C32 123.4(3) . . ?
C27 C28 C32 120.1(3) . . ?
C28 C29 C30 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C29 119.7(3) . . ?
C25 C30 C36 120.6(3) . . ?
C29 C30 C36 119.6(3) . . ?
N4 C31 C26 121.1(3) . . ?
N4 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C35 C32 C34 108.5(3) . . ?
C35 C32 C28 110.6(3) . . ?
C34 C32 C28 112.0(3) . . ?
C35 C32 C33 108.9(3) . . ?
C34 C32 C33 107.6(3) . . ?
C28 C32 C33 109.2(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C30 121.0(3) . . ?
N3 C36 H36 119.5 . . ?
C30 C36 H36 119.5 . . ?
C38 C37 C42 118.0(3) . . ?
C38 C37 N3 125.4(3) . . ?
C42 C37 N3 116.6(3) . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
O4 C42 C41 121.4(3) . . ?
O4 C42 C37 117.8(3) . . ?
C41 C42 C37 120.7(3) . . ?
C44 C43 C48 121.4(3) . . ?
C44 C43 O4 119.2(3) . . ?
C48 C43 O4 119.2(3) . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 118.4(3) . . ?
C43 C48 N2 120.3(3) . . ?
C47 C48 N2 121.3(3) . . ?
C51 O51 H51O 106(2) . . ?
C68 O52 C69 116.2(2) . . ?
C75 O53 H53O 104.8(17) . . ?
C92 O54 C93 116.4(2) . . ?
C62 N51 C63 122.7(3) . . ?
C57 N52 C98 115.3(3) . . ?
C86 N53 C87 125.2(3) . . ?
C81 N54 C74 116.1(3) . . ?
O51 C51 C56 122.0(3) . . ?
O51 C51 C52 118.6(3) . . ?
C56 C51 C52 119.3(3) . . ?
C53 C52 C51 119.0(3) . . ?
C53 C52 C57 121.7(3) . . ?
C51 C52 C57 119.1(3) . . ?
C54 C53 C52 123.8(3) . . ?
C54 C53 H53 118.1 . . ?
C52 C53 H53 118.1 . . ?
C53 C54 C55 116.1(3) . . ?
C53 C54 C58 120.9(3) . . ?
C55 C54 C58 122.9(3) . . ?
C54 C55 C56 122.6(3) . . ?
C54 C55 H55 118.7 . . ?
C56 C55 H55 118.7 . . ?
C51 C56 C55 119.1(3) . . ?
C51 C56 C62 120.2(3) . . ?
C55 C56 C62 120.6(3) . . ?
N52 C57 C52 124.3(3) . . ?
N52 C57 H57 117.8 . . ?
C52 C57 H57 117.8 . . ?
C60 C58 C61 107.2(3) . . ?
C60 C58 C59 109.6(3) . . ?
C61 C58 C59 107.1(3) . . ?
C60 C58 C54 112.6(3) . . ?
C61 C58 C54 110.9(3) . . ?
C59 C58 C54 109.3(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N51 C62 C56 120.8(3) . . ?
N51 C62 H62 119.6 . . ?
C56 C62 H62 119.6 . . ?
C64 C63 C68 118.6(3) . . ?
C64 C63 N51 124.6(3) . . ?
C68 C63 N51 116.7(3) . . ?
C65 C64 C63 121.4(3) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 119.4(3) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C67 120.4(3) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 120.0(3) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 O52 121.9(3) . . ?
C67 C68 C63 120.2(3) . . ?
O52 C68 C63 117.8(3) . . ?
C70 C69 O52 120.6(3) . . ?
C70 C69 C74 121.0(3) . . ?
O52 C69 C74 118.3(3) . . ?
C71 C70 C69 119.4(3) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C70 C71 C72 120.2(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 120.4(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.8(3) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C69 118.2(3) . . ?
C73 C74 N54 121.1(3) . . ?
C69 C74 N54 120.6(3) . . ?
O53 C75 C76 118.3(3) . . ?
O53 C75 C80 122.4(3) . . ?
C76 C75 C80 119.4(3) . . ?
C77 C76 C75 119.3(3) . . ?
C77 C76 C81 121.4(3) . . ?
C75 C76 C81 119.2(3) . . ?
C78 C77 C76 123.1(3) . . ?
C78 C77 H77 118.5 . . ?
C76 C77 H77 118.5 . . ?
C77 C78 C79 116.2(3) . . ?
C77 C78 C82 123.2(3) . . ?
C79 C78 C82 120.5(3) . . ?
C78 C79 C80 123.2(3) . . ?
C78 C79 H79 118.4 . . ?
C80 C79 H79 118.4 . . ?
C79 C80 C75 118.6(3) . . ?
C79 C80 C86 121.3(3) . . ?
C75 C80 C86 120.1(3) . . ?
N54 C81 C76 122.4(3) . . ?
N54 C81 H81 118.8 . . ?
C76 C81 H81 118.8 . . ?
C78 C82 C83 110.1(3) . . ?
C78 C82 C85 112.5(3) . . ?
C83 C82 C85 108.8(3) . . ?
C78 C82 C84 109.7(3) . . ?
C83 C82 C84 108.4(3) . . ?
C85 C82 C84 107.3(3) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N53 C86 C80 120.2(3) . . ?
N53 C86 H86 119.9 . . ?
C80 C86 H86 119.9 . . ?
C92 C87 C88 118.4(3) . . ?
C92 C87 N53 115.6(3) . . ?
C88 C87 N53 126.0(3) . . ?
C89 C88 C87 120.6(3) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
C88 C89 C90 120.6(3) . . ?
C88 C89 H89 119.7 . . ?
C90 C89 H89 119.7 . . ?
C89 C90 C91 119.8(3) . . ?
C89 C90 H90 120.1 . . ?
C91 C90 H90 120.1 . . ?
C90 C91 C92 119.8(3) . . ?
C90 C91 H91 120.1 . . ?
C92 C91 H91 120.1 . . ?
O54 C92 C91 121.4(3) . . ?
O54 C92 C87 117.6(3) . . ?
C91 C92 C87 120.9(3) . . ?
C94 C93 C98 121.7(3) . . ?
C94 C93 O54 120.1(3) . . ?
C98 C93 O54 118.0(3) . . ?
C93 C94 C95 119.4(3) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 120.3 . . ?
C96 C95 C94 120.0(3) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C97 120.2(3) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C98 C97 C96 120.6(3) . . ?
C98 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C97 C98 C93 118.2(3) . . ?
C97 C98 N52 122.0(3) . . ?
C93 C98 N52 119.8(3) . . ?
C173 C171 C172 88(3) . . ?
C173 C171 C174 72(3) . . ?
C172 C171 C174 81.6(17) . . ?
C171 C172 C173 39.2(18) . . ?
C171 C172 C174 72.3(17) . . ?
C173 C172 C174 65.1(16) . . ?
C171 C173 C172 53(3) . . ?
C171 C173 C174 87(3) . . ?
C172 C173 C174 81.5(17) . . ?
N175 C174 N176 41.0(5) . . ?
N175 C174 C173 146.6(12) . . ?
N176 C174 C173 169.3(12) . . ?
N175 C174 C171 156.2(9) . . ?
N176 C174 C171 157.3(8) . . ?
C173 C174 C171 21.4(10) . . ?
N175 C174 C172 176.5(9) . . ?
N176 C174 C172 138.2(8) . . ?
C173 C174 C172 33.5(10) . . ?
C171 C174 C172 26.2(6) . . ?
N176 N175 C174 77.9(9) . . ?
N175 N176 C174 61.1(8) . . ?
C182 C181 C183 57(3) . . ?
C182 C181 C185 42(3) . . ?
C183 C181 C185 98(3) . . ?
C182 C181 C184 51(2) . . ?
C183 C181 C184 57(2) . . ?
C185 C181 C184 65.5(14) . . ?
C181 C182 C183 78(3) . . ?
C181 C182 C185 111(4) . . ?
C183 C182 C185 165(3) . . ?
C181 C182 C184 110(3) . . ?
C183 C182 C184 78(2) . . ?
C185 C182 C184 87.7(16) . . ?
C182 C183 C181 45(2) . . ?
C182 C183 C184 74(2) . . ?
C181 C183 C184 95(3) . . ?
C182 C183 C185 8.5(18) . . ?
C181 C183 C185 51(3) . . ?
C184 C183 C185 65.9(11) . . ?
N186 C184 N187 33.4(6) . . ?
N186 C184 N188 50.7(12) . . ?
N187 C184 N188 83.9(14) . . ?
N186 C184 C182 171.9(9) . . ?
N187 C184 C182 152.5(11) . . ?
N188 C184 C182 123.3(16) . . ?
N186 C184 C183 158.5(11) . . ?
N187 C184 C183 125.1(12) . . ?
N188 C184 C183 150.7(17) . . ?
C182 C184 C183 28.2(8) . . ?
N186 C184 C185 139.7(11) . . ?
N187 C184 C185 167.0(11) . . ?
N188 C184 C185 91.4(16) . . ?
C182 C184 C185 32.8(8) . . ?
C183 C184 C185 61.0(11) . . ?
N186 C184 C181 166.1(10) . . ?
N187 C184 C181 147.6(12) . . ?
N188 C184 C181 123.6(17) . . ?
C182 C184 C181 18.9(9) . . ?
C183 C184 C181 28.3(11) . . ?
C185 C184 C181 43.1(13) . . ?
C182 C185 C191 156(3) . . ?
C182 C185 C181 26.4(19) . . ?
C191 C185 C181 177(3) . . ?
C182 C185 C183 6.7(14) . . ?
C191 C185 C183 151(2) . . ?
C181 C185 C183 30.7(14) . . ?
C182 C185 C184 59.5(14) . . ?
C191 C185 C184 108(2) . . ?
C181 C185 C184 71.4(16) . . ?
C183 C185 C184 53.1(10) . . ?
N187 N186 N188 150(2) . . ?
N187 N186 C184 79.9(14) . . ?
N188 N186 C184 70.6(16) . . ?
N187 N186 C190 60.8(16) . . ?
N188 N186 C190 137(2) . . ?
C184 N186 C190 114.6(13) . . ?
N186 N187 C190 89.8(19) . . ?
N186 N187 C184 66.8(13) . . ?
C190 N187 C184 122.4(16) . . ?
N186 N187 N188 18.1(15) . . ?
C190 N187 N188 102.5(18) . . ?
C184 N187 N188 49.0(10) . . ?
N186 N188 C184 58.7(15) . . ?
N186 N188 N187 11.8(10) . . ?
C184 N188 N187 47.1(10) . . ?
N187 C190 N186 29.4(10) . . ?
N187 C190 C189 173(3) . . ?
N186 C190 C189 155(2) . . ?

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
O1 C1 C2 C3 -178.8(3) . . . . ?
C6 C1 C2 C3 1.5(4) . . . . ?
O1 C1 C2 C7 1.1(4) . . . . ?
C6 C1 C2 C7 -178.6(3) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C7 C2 C3 C4 178.8(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C8 176.7(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C8 C4 C5 C6 -176.1(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C12 177.8(3) . . . . ?
O1 C1 C6 C5 179.2(3) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
O1 C1 C6 C12 1.9(4) . . . . ?
C2 C1 C6 C12 -178.4(3) . . . . ?
C48 N2 C7 C2 -178.0(3) . . . . ?
C3 C2 C7 N2 6.7(5) . . . . ?
C1 C2 C7 N2 -173.2(3) . . . . ?
C5 C4 C8 C10 -16.0(4) . . . . ?
C3 C4 C8 C10 168.2(3) . . . . ?
C5 C4 C8 C11 -137.4(3) . . . . ?
C3 C4 C8 C11 46.8(4) . . . . ?
C5 C4 C8 C9 103.6(4) . . . . ?
C3 C4 C8 C9 -72.1(4) . . . . ?
C13 N1 C12 C6 -177.8(3) . . . . ?
C5 C6 C12 N1 -178.1(3) . . . . ?
C1 C6 C12 N1 -0.8(4) . . . . ?
C12 N1 C13 C14 0.1(5) . . . . ?
C12 N1 C13 C18 179.6(3) . . . . ?
C18 C13 C14 C15 -1.5(5) . . . . ?
N1 C13 C14 C15 178.0(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 O2 174.3(3) . . . . ?
C16 C17 C18 C13 -1.5(5) . . . . ?
C19 O2 C18 C17 48.6(4) . . . . ?
C19 O2 C18 C13 -135.5(3) . . . . ?
C14 C13 C18 C17 2.2(4) . . . . ?
N1 C13 C18 C17 -177.3(3) . . . . ?
C14 C13 C18 O2 -173.8(3) . . . . ?
N1 C13 C18 O2 6.7(4) . . . . ?
C18 O2 C19 C20 -111.0(3) . . . . ?
C18 O2 C19 C24 76.1(3) . . . . ?
C24 C19 C20 C21 -2.8(4) . . . . ?
O2 C19 C20 C21 -175.4(2) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C19 -1.4(4) . . . . ?
C22 C23 C24 N4 -179.0(3) . . . . ?
C20 C19 C24 C23 2.9(4) . . . . ?
O2 C19 C24 C23 175.6(2) . . . . ?
C20 C19 C24 N4 -179.3(3) . . . . ?
O2 C19 C24 N4 -6.6(4) . . . . ?
C31 N4 C24 C23 -64.1(4) . . . . ?
C31 N4 C24 C19 118.3(3) . . . . ?
O3 C25 C26 C27 -176.4(3) . . . . ?
C30 C25 C26 C27 4.8(5) . . . . ?
O3 C25 C26 C31 7.9(4) . . . . ?
C30 C25 C26 C31 -170.9(3) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
C31 C26 C27 C28 174.1(3) . . . . ?
C26 C27 C28 C29 -2.9(5) . . . . ?
C26 C27 C28 C32 176.5(3) . . . . ?
C27 C28 C29 C30 3.9(5) . . . . ?
C32 C28 C29 C30 -175.4(3) . . . . ?
O3 C25 C30 C29 177.5(3) . . . . ?
C26 C25 C30 C29 -3.8(5) . . . . ?
O3 C25 C30 C36 -6.1(5) . . . . ?
C26 C25 C30 C36 172.6(3) . . . . ?
C28 C29 C30 C25 -0.7(5) . . . . ?
C28 C29 C30 C36 -177.1(3) . . . . ?
C24 N4 C31 C26 -176.6(3) . . . . ?
C27 C26 C31 N4 -14.6(5) . . . . ?
C25 C26 C31 N4 161.0(3) . . . . ?
C29 C28 C32 C35 -117.4(3) . . . . ?
C27 C28 C32 C35 63.3(4) . . . . ?
C29 C28 C32 C34 3.7(5) . . . . ?
C27 C28 C32 C34 -175.5(3) . . . . ?
C29 C28 C32 C33 122.8(3) . . . . ?
C27 C28 C32 C33 -56.5(4) . . . . ?
C37 N3 C36 C30 -175.0(3) . . . . ?
C25 C30 C36 N3 8.8(5) . . . . ?
C29 C30 C36 N3 -174.9(3) . . . . ?
C36 N3 C37 C38 -19.0(5) . . . . ?
C36 N3 C37 C42 160.2(3) . . . . ?
C42 C37 C38 C39 -1.1(5) . . . . ?
N3 C37 C38 C39 178.2(3) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C43 O4 C42 C41 43.8(4) . . . . ?
C43 O4 C42 C37 -140.6(3) . . . . ?
C40 C41 C42 O4 174.2(3) . . . . ?
C40 C41 C42 C37 -1.3(5) . . . . ?
C38 C37 C42 O4 -174.0(3) . . . . ?
N3 C37 C42 O4 6.7(4) . . . . ?
C38 C37 C42 C41 1.7(5) . . . . ?
N3 C37 C42 C41 -177.6(3) . . . . ?
C42 O4 C43 C44 -117.2(3) . . . . ?
C42 O4 C43 C48 68.0(4) . . . . ?
C48 C43 C44 C45 -0.1(5) . . . . ?
O4 C43 C44 C45 -174.7(3) . . . . ?
C43 C44 C45 C46 -1.8(5) . . . . ?
C44 C45 C46 C47 1.7(5) . . . . ?
C45 C46 C47 C48 0.2(5) . . . . ?
C44 C43 C48 C47 1.9(5) . . . . ?
O4 C43 C48 C47 176.6(3) . . . . ?
C44 C43 C48 N2 -177.5(3) . . . . ?
O4 C43 C48 N2 -2.9(4) . . . . ?
C46 C47 C48 C43 -2.0(5) . . . . ?
C46 C47 C48 N2 177.4(3) . . . . ?
C7 N2 C48 C43 89.5(4) . . . . ?
C7 N2 C48 C47 -89.9(4) . . . . ?
O51 C51 C52 C53 -179.3(3) . . . . ?
C56 C51 C52 C53 3.0(5) . . . . ?
O51 C51 C52 C57 4.7(4) . . . . ?
C56 C51 C52 C57 -173.0(3) . . . . ?
C51 C52 C53 C54 -1.9(5) . . . . ?
C57 C52 C53 C54 174.0(3) . . . . ?
C52 C53 C54 C55 0.2(5) . . . . ?
C52 C53 C54 C58 -179.8(3) . . . . ?
C53 C54 C55 C56 0.3(5) . . . . ?
C58 C54 C55 C56 -179.7(3) . . . . ?
O51 C51 C56 C55 179.9(3) . . . . ?
C52 C51 C56 C55 -2.5(5) . . . . ?
O51 C51 C56 C62 -2.8(5) . . . . ?
C52 C51 C56 C62 174.7(3) . . . . ?
C54 C55 C56 C51 0.9(5) . . . . ?
C54 C55 C56 C62 -176.4(3) . . . . ?
C98 N52 C57 C52 -175.7(3) . . . . ?
C53 C52 C57 N52 4.1(5) . . . . ?
C51 C52 C57 N52 180.0(3) . . . . ?
C53 C54 C58 C60 161.4(3) . . . . ?
C55 C54 C58 C60 -18.7(5) . . . . ?
C53 C54 C58 C61 41.3(4) . . . . ?
C55 C54 C58 C61 -138.8(3) . . . . ?
C53 C54 C58 C59 -76.6(4) . . . . ?
C55 C54 C58 C59 103.4(4) . . . . ?
C63 N51 C62 C56 -177.2(3) . . . . ?
C51 C56 C62 N51 2.3(5) . . . . ?
C55 C56 C62 N51 179.6(3) . . . . ?
C62 N51 C63 C64 -24.3(5) . . . . ?
C62 N51 C63 C68 158.1(3) . . . . ?
C68 C63 C64 C65 -0.9(5) . . . . ?
N51 C63 C64 C65 -178.4(3) . . . . ?
C63 C64 C65 C66 0.0(5) . . . . ?
C64 C65 C66 C67 0.5(5) . . . . ?
C65 C66 C67 C68 -0.2(5) . . . . ?
C66 C67 C68 O52 175.2(3) . . . . ?
C66 C67 C68 C63 -0.7(5) . . . . ?
C69 O52 C68 C67 37.6(4) . . . . ?
C69 O52 C68 C63 -146.4(3) . . . . ?
C64 C63 C68 C67 1.2(5) . . . . ?
N51 C63 C68 C67 179.0(3) . . . . ?
C64 C63 C68 O52 -174.8(3) . . . . ?
N51 C63 C68 O52 2.9(4) . . . . ?
C68 O52 C69 C70 -102.7(3) . . . . ?
C68 O52 C69 C74 80.6(3) . . . . ?
O52 C69 C70 C71 -177.2(3) . . . . ?
C74 C69 C70 C71 -0.6(5) . . . . ?
C69 C70 C71 C72 -1.2(5) . . . . ?
C70 C71 C72 C73 1.1(5) . . . . ?
C71 C72 C73 C74 0.8(5) . . . . ?
C72 C73 C74 C69 -2.5(5) . . . . ?
C72 C73 C74 N54 -179.6(3) . . . . ?
C70 C69 C74 C73 2.4(5) . . . . ?
O52 C69 C74 C73 179.1(3) . . . . ?
C70 C69 C74 N54 179.5(3) . . . . ?
O52 C69 C74 N54 -3.8(4) . . . . ?
C81 N54 C74 C73 -111.7(4) . . . . ?
C81 N54 C74 C69 71.4(4) . . . . ?
O53 C75 C76 C77 179.2(3) . . . . ?
C80 C75 C76 C77 -2.1(4) . . . . ?
O53 C75 C76 C81 -2.7(4) . . . . ?
C80 C75 C76 C81 176.0(3) . . . . ?
C75 C76 C77 C78 -0.7(5) . . . . ?
C81 C76 C77 C78 -178.7(3) . . . . ?
C76 C77 C78 C79 3.5(5) . . . . ?
C76 C77 C78 C82 179.9(3) . . . . ?
C77 C78 C79 C80 -3.7(5) . . . . ?
C82 C78 C79 C80 179.7(3) . . . . ?
C78 C79 C80 C75 1.2(5) . . . . ?
C78 C79 C80 C86 -179.6(3) . . . . ?
O53 C75 C80 C79 -179.5(3) . . . . ?
C76 C75 C80 C79 1.8(4) . . . . ?
O53 C75 C80 C86 1.2(5) . . . . ?
C76 C75 C80 C86 -177.4(3) . . . . ?
C74 N54 C81 C76 -178.5(3) . . . . ?
C77 C76 C81 N54 19.1(5) . . . . ?
C75 C76 C81 N54 -158.9(3) . . . . ?
C77 C78 C82 C83 -116.4(3) . . . . ?
C79 C78 C82 C83 59.9(4) . . . . ?
C77 C78 C82 C85 5.1(4) . . . . ?
C79 C78 C82 C85 -178.6(3) . . . . ?
C77 C78 C82 C84 124.4(3) . . . . ?
C79 C78 C82 C84 -59.3(4) . . . . ?
C87 N53 C86 C80 -179.9(3) . . . . ?
C79 C80 C86 N53 176.6(3) . . . . ?
C75 C80 C86 N53 -4.2(4) . . . . ?
C86 N53 C87 C92 178.6(3) . . . . ?
C86 N53 C87 C88 -0.6(5) . . . . ?
C92 C87 C88 C89 2.1(5) . . . . ?
N53 C87 C88 C89 -178.7(3) . . . . ?
C87 C88 C89 C90 -0.5(5) . . . . ?
C88 C89 C90 C91 -1.1(5) . . . . ?
C89 C90 C91 C92 1.1(5) . . . . ?
C93 O54 C92 C91 43.2(4) . . . . ?
C93 O54 C92 C87 -140.7(3) . . . . ?
C90 C91 C92 O54 176.5(3) . . . . ?
C90 C91 C92 C87 0.5(5) . . . . ?
C88 C87 C92 O54 -178.2(3) . . . . ?
N53 C87 C92 O54 2.5(4) . . . . ?
C88 C87 C92 C91 -2.1(5) . . . . ?
N53 C87 C92 C91 178.6(3) . . . . ?
C92 O54 C93 C94 -107.5(3) . . . . ?
C92 O54 C93 C98 78.2(3) . . . . ?
C98 C93 C94 C95 -2.2(5) . . . . ?
O54 C93 C94 C95 -176.4(3) . . . . ?
C93 C94 C95 C96 0.1(5) . . . . ?
C94 C95 C96 C97 0.7(5) . . . . ?
C95 C96 C97 C98 0.4(5) . . . . ?
C96 C97 C98 C93 -2.3(4) . . . . ?
C96 C97 C98 N52 176.7(3) . . . . ?
C94 C93 C98 C97 3.3(4) . . . . ?
O54 C93 C98 C97 177.5(3) . . . . ?
C94 C93 C98 N52 -175.8(3) . . . . ?
O54 C93 C98 N52 -1.5(4) . . . . ?
C57 N52 C98 C97 -89.1(4) . . . . ?
C57 N52 C98 C93 90.0(4) . . . . ?
C174 C171 C172 C173 -72(3) . . . . ?
C173 C171 C172 C174 72(3) . . . . ?
C174 C171 C173 C172 81.9(19) . . . . ?
C172 C171 C173 C174 -81.9(19) . . . . ?
C174 C172 C173 C171 -92(3) . . . . ?
C171 C172 C173 C174 92(3) . . . . ?
C171 C173 C174 N175 -133(3) . . . . ?
C172 C173 C174 N175 173.7(16) . . . . ?
C171 C173 C174 N176 97(7) . . . . ?
C172 C173 C174 N176 44(7) . . . . ?
C172 C173 C174 C171 -53(3) . . . . ?
C171 C173 C174 C172 53(3) . . . . ?
C173 C171 C174 N175 83(4) . . . . ?
C172 C171 C174 N175 174(2) . . . . ?
C173 C171 C174 N176 -152(3) . . . . ?
C172 C171 C174 N176 -61(3) . . . . ?
C172 C171 C174 C173 90(3) . . . . ?
C173 C171 C174 C172 -90(3) . . . . ?
C171 C172 C174 N176 149.5(18) . . . . ?
C173 C172 C174 N176 -169(2) . . . . ?
C171 C172 C174 C173 -42(2) . . . . ?
C173 C172 C174 C171 42(2) . . . . ?
C173 C174 N175 N176 -168(2) . . . . ?
C171 C174 N175 N176 151(2) . . . . ?
C173 C174 N176 N175 140(6) . . . . ?
C171 C174 N176 N175 -150(2) . . . . ?
C172 C174 N176 N175 174.9(14) . . . . ?
C185 C181 C182 C183 -168(3) . . . . ?
C184 C181 C182 C183 -72(3) . . . . ?
C183 C181 C182 C185 168(3) . . . . ?
C184 C181 C182 C185 96(3) . . . . ?
C183 C181 C182 C184 72(3) . . . . ?
C185 C181 C182 C184 -96(3) . . . . ?
C185 C182 C183 C181 -130(13) . . . . ?
C184 C182 C183 C181 -114(3) . . . . ?
C181 C182 C183 C184 114(3) . . . . ?
C185 C182 C183 C184 -16(12) . . . . ?
C181 C182 C183 C185 130(13) . . . . ?
C184 C182 C183 C185 16(12) . . . . ?
C185 C181 C183 C182 8(2) . . . . ?
C184 C181 C183 C182 62(3) . . . . ?
C182 C181 C183 C184 -62(3) . . . . ?
C185 C181 C183 C184 -53(2) . . . . ?
C182 C181 C183 C185 -8(2) . . . . ?
C184 C181 C183 C185 53(2) . . . . ?
C181 C182 C184 N187 -92(5) . . . . ?
C183 C182 C184 N187 -20(3) . . . . ?
C185 C182 C184 N187 156(2) . . . . ?
C181 C182 C184 N188 97(4) . . . . ?
C183 C182 C184 N188 169(3) . . . . ?
C185 C182 C184 N188 -15(2) . . . . ?
C181 C182 C184 C183 -72(3) . . . . ?
C185 C182 C184 C183 176(3) . . . . ?
C181 C182 C184 C185 112(5) . . . . ?
C183 C182 C184 C185 -176(3) . . . . ?
C183 C182 C184 C181 72(3) . . . . ?
C185 C182 C184 C181 -112(5) . . . . ?
C182 C183 C184 N186 169(2) . . . . ?
C181 C183 C184 N186 -151(3) . . . . ?
C185 C183 C184 N186 166(3) . . . . ?
C182 C183 C184 N187 169.0(19) . . . . ?
C181 C183 C184 N187 -150(3) . . . . ?
C185 C183 C184 N187 166.5(13) . . . . ?
C182 C183 C184 N188 -19(5) . . . . ?
C181 C183 C184 N188 22(5) . . . . ?
C185 C183 C184 N188 -21(4) . . . . ?
C181 C183 C184 C182 40(2) . . . . ?
C185 C183 C184 C182 -3(2) . . . . ?
C182 C183 C184 C185 3(2) . . . . ?
C181 C183 C184 C185 43(3) . . . . ?
C182 C183 C184 C181 -40(2) . . . . ?
C185 C183 C184 C181 -43(3) . . . . ?
C182 C181 C184 N186 -157(4) . . . . ?
C183 C181 C184 N186 132(4) . . . . ?
C185 C181 C184 N186 -109(5) . . . . ?
C182 C181 C184 N187 121(4) . . . . ?
C183 C181 C184 N187 49(4) . . . . ?
C185 C181 C184 N187 167.9(19) . . . . ?
C182 C181 C184 N188 -96(4) . . . . ?
C183 C181 C184 N188 -167(3) . . . . ?
C185 C181 C184 N188 -48(2) . . . . ?
C183 C181 C184 C182 -72(3) . . . . ?
C185 C181 C184 C182 47(4) . . . . ?
C182 C181 C184 C183 72(3) . . . . ?
C185 C181 C184 C183 119(3) . . . . ?
C182 C181 C184 C185 -47(4) . . . . ?
C183 C181 C184 C185 -119(3) . . . . ?
C181 C182 C185 C191 -176(6) . . . . ?
C183 C182 C185 C191 -50(16) . . . . ?
C184 C182 C185 C191 -65(7) . . . . ?
C183 C182 C185 C181 126(13) . . . . ?
C184 C182 C185 C181 111(3) . . . . ?
C181 C182 C185 C183 -126(13) . . . . ?
C184 C182 C185 C183 -16(12) . . . . ?
C181 C182 C185 C184 -111(3) . . . . ?
C183 C182 C185 C184 16(12) . . . . ?
C183 C181 C185 C182 -11(3) . . . . ?
C184 C181 C185 C182 -58(3) . . . . ?
C182 C181 C185 C183 11(3) . . . . ?
C184 C181 C185 C183 -48(2) . . . . ?
C182 C181 C185 C184 58(3) . . . . ?
C183 C181 C185 C184 48(2) . . . . ?
C181 C183 C185 C182 44(12) . . . . ?
C184 C183 C185 C182 163(13) . . . . ?
C182 C183 C185 C191 140(14) . . . . ?
C181 C183 C185 C191 -176(5) . . . . ?
C184 C183 C185 C191 -57(5) . . . . ?
C182 C183 C185 C181 -44(12) . . . . ?
C184 C183 C185 C181 119(3) . . . . ?
C182 C183 C185 C184 -163(13) . . . . ?
C181 C183 C185 C184 -119(3) . . . . ?
N186 C184 C185 C182 -174.6(15) . . . . ?
N187 C184 C185 C182 -124(5) . . . . ?
N188 C184 C185 C182 168(2) . . . . ?
C183 C184 C185 C182 -2.2(18) . . . . ?
C181 C184 C185 C182 26.0(18) . . . . ?
N186 C184 C185 C191 -18(3) . . . . ?
N187 C184 C185 C191 33(6) . . . . ?
N188 C184 C185 C191 -35(2) . . . . ?
C182 C184 C185 C191 157(3) . . . . ?
C183 C184 C185 C191 155(3) . . . . ?
C181 C184 C185 C191 -177(3) . . . . ?
N186 C184 C185 C181 159.4(16) . . . . ?
N187 C184 C185 C181 -150(5) . . . . ?
N188 C184 C185 C181 142(2) . . . . ?
C182 C184 C185 C181 -26.0(18) . . . . ?
C183 C184 C185 C181 -28.2(16) . . . . ?
N186 C184 C185 C183 -172.3(15) . . . . ?
N187 C184 C185 C183 -122(5) . . . . ?
N188 C184 C185 C183 169.8(17) . . . . ?
C182 C184 C185 C183 2.2(18) . . . . ?
C181 C184 C185 C183 28.2(16) . . . . ?
N188 C184 N186 N187 -175(3) . . . . ?
C183 C184 N186 N187 0(4) . . . . ?
C185 C184 N186 N187 161.6(18) . . . . ?
C181 C184 N186 N187 -105(5) . . . . ?
N187 C184 N186 N188 175(3) . . . . ?
C183 C184 N186 N188 175(3) . . . . ?
C185 C184 N186 N188 -23(2) . . . . ?
C181 C184 N186 N188 71(5) . . . . ?
N187 C184 N186 C190 -51.2(16) . . . . ?
N188 C184 N186 C190 134(2) . . . . ?
C183 C184 N186 C190 -51(3) . . . . ?
C185 C184 N186 C190 110.4(19) . . . . ?
C181 C184 N186 C190 -156(5) . . . . ?
N188 N186 N187 C190 -135(5) . . . . ?
C184 N186 N187 C190 -125.7(15) . . . . ?
N188 N186 N187 C184 -9(5) . . . . ?
C190 N186 N187 C184 125.7(15) . . . . ?
C184 N186 N187 N188 9(5) . . . . ?
C190 N186 N187 N188 135(5) . . . . ?
N188 C184 N187 N186 4(2) . . . . ?
C182 C184 N187 N186 -168.7(17) . . . . ?
C183 C184 N187 N186 -179.9(16) . . . . ?
C185 C184 N187 N186 -66(6) . . . . ?
C181 C184 N187 N186 154(2) . . . . ?
N186 C184 N187 C190 74(2) . . . . ?
N188 C184 N187 C190 78(2) . . . . ?
C182 C184 N187 C190 -95(3) . . . . ?
C183 C184 N187 C190 -106(2) . . . . ?
C185 C184 N187 C190 8(6) . . . . ?
C181 C184 N187 C190 -132(2) . . . . ?
N186 C184 N187 N188 -4(2) . . . . ?
C182 C184 N187 N188 -173(2) . . . . ?
C183 C184 N187 N188 176.3(19) . . . . ?
C185 C184 N187 N188 -69(5) . . . . ?
C181 C184 N187 N188 150(2) . . . . ?
N187 N186 N188 C184 10(5) . . . . ?
C190 N186 N188 C184 -106(3) . . . . ?
C184 N186 N188 N187 -10(5) . . . . ?
C190 N186 N188 N187 -115(6) . . . . ?
N187 C184 N188 N186 -2.7(14) . . . . ?
C182 C184 N188 N186 173.2(10) . . . . ?
C183 C184 N188 N186 -176(2) . . . . ?
C185 C184 N188 N186 165.2(14) . . . . ?
C181 C184 N188 N186 -164.2(13) . . . . ?
N186 C184 N188 N187 2.7(14) . . . . ?
C182 C184 N188 N187 175.9(13) . . . . ?
C183 C184 N188 N187 -174(3) . . . . ?
C185 C184 N188 N187 167.9(10) . . . . ?
C181 C184 N188 N187 -161.5(15) . . . . ?
C190 N187 N188 N186 46(5) . . . . ?
C184 N187 N188 N186 169(6) . . . . ?
N186 N187 N188 C184 -169(6) . . . . ?
C190 N187 N188 C184 -122.3(19) . . . . ?
C184 N187 C190 N186 -62.0(16) . . . . ?
N188 N187 C190 N186 -13.0(14) . . . . ?
N188 N186 C190 N187 149(3) . . . . ?
C184 N186 C190 N187 61.5(18) . . . . ?
N187 N186 C190 C189 -170(6) . . . . ?
N188 N186 C190 C189 -21(7) . . . . ?
C184 N186 C190 C189 -108(6) . . . . ?

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
O1 H1O N1 1.05(3) 1.57(3) 2.533(3) 150(3) .
O1 H1O O2 1.05(3) 2.62(3) 3.455(3) 135(2) .
O3 H3O N3 0.86(3) 1.79(3) 2.566(4) 148(3) .
O51 H51O N51 0.95(3) 1.68(3) 2.542(3) 148(3) .
O53 H53O N53 0.98(3) 1.64(3) 2.539(3) 150(3) .
O53 H53O O54 0.98(3) 2.59(3) 3.353(3) 135(2) .

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cr338b
_database_code_depnum_ccdc_archive 'CCDC 1442774'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-06-20 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_structural     'L2 (tosyl)2'
_chemical_formula_moiety         'C62 H56 N4 O8 S2'
_chemical_formula_sum            'C62 H56 N4 O8 S2'
_chemical_formula_weight         1049.22

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'
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           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                   13.201(3)
_cell_length_b                   13.348(3)
_cell_length_c                   14.966(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.913(3)
_cell_angle_gamma                90
_cell_volume                     2627.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4198
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.74

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19214
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4626
_reflns_number_gt                3019
_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       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_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)+(0.0978P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4626
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.010
_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
O1 O 0.36554(15) 0.59025(14) 0.47577(12) 0.0381(5) Uani 1 1 d . . . . .
C1 C 0.4203(2) 0.5571(2) 0.40386(18) 0.0354(7) Uani 1 1 d . . . . .
C2 C 0.5162(2) 0.5957(2) 0.39268(18) 0.0343(7) Uani 1 1 d . . . . .
C3 C 0.5678(2) 0.5591(2) 0.32248(18) 0.0359(7) Uani 1 1 d . . . . .
H3 H 0.6331 0.5856 0.3142 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5281(2) 0.4852(2) 0.26362(18) 0.0338(6) Uani 1 1 d . . . . .
C5 C 0.4327(2) 0.4479(2) 0.27871(18) 0.0355(7) Uani 1 1 d . . . . .
H5 H 0.4039 0.3970 0.2400 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3775(2) 0.4815(2) 0.34761(18) 0.0338(6) Uani 1 1 d . . . . .
C7 C 0.5615(2) 0.6749(2) 0.45221(19) 0.0369(7) Uani 1 1 d . . . . .
H7 H 0.5267 0.6962 0.5019 0.044 Uiso 1 1 calc R U . . .
N2 N 0.64496(18) 0.71487(18) 0.43859(15) 0.0370(6) Uani 1 1 d . . . . .
C8 C 0.5887(2) 0.4454(2) 0.18827(19) 0.0377(7) Uani 1 1 d . . . . .
C9 C 0.6361(4) 0.5312(3) 0.1379(3) 0.0531(13) Uani 0.816(7) 1 d . . P A 1
H9A H 0.6783 0.5725 0.1806 0.080 Uiso 0.816(7) 1 calc R U P A 1
H9B H 0.5820 0.5725 0.1079 0.080 Uiso 0.816(7) 1 calc R U P A 1
H9C H 0.6783 0.5034 0.0932 0.080 Uiso 0.816(7) 1 calc R U P A 1
C10 C 0.5216(3) 0.3857(4) 0.1185(3) 0.0510(13) Uani 0.816(7) 1 d . . P A 1
H10A H 0.5620 0.3656 0.0695 0.077 Uiso 0.816(7) 1 calc R U P A 1
H10B H 0.4646 0.4276 0.0946 0.077 Uiso 0.816(7) 1 calc R U P A 1
H10C H 0.4955 0.3259 0.1468 0.077 Uiso 0.816(7) 1 calc R U P A 1
C11 C 0.6717(4) 0.3780(4) 0.2300(3) 0.0620(15) Uani 0.816(7) 1 d . . P A 1
H11A H 0.7206 0.4180 0.2679 0.093 Uiso 0.816(7) 1 calc R U P A 1
H11B H 0.7066 0.3455 0.1826 0.093 Uiso 0.816(7) 1 calc R U P A 1
H11C H 0.6418 0.3268 0.2667 0.093 Uiso 0.816(7) 1 calc R U P A 1
C9A C 0.6931(16) 0.5013(16) 0.1826(15) 0.059(6) Uiso 0.184(7) 1 d . . P A 2
H9A1 H 0.7324 0.4987 0.2411 0.088 Uiso 0.184(7) 1 calc R U P A 2
H9A2 H 0.7316 0.4687 0.1375 0.088 Uiso 0.184(7) 1 calc R U P A 2
H9A3 H 0.6803 0.5714 0.1656 0.088 Uiso 0.184(7) 1 calc R U P A 2
C10A C 0.5308(18) 0.451(2) 0.0982(16) 0.068(7) Uiso 0.184(7) 1 d . . P A 2
H10D H 0.5729 0.4245 0.0527 0.102 Uiso 0.184(7) 1 calc R U P A 2
H10E H 0.4686 0.4108 0.0985 0.102 Uiso 0.184(7) 1 calc R U P A 2
H10F H 0.5130 0.5207 0.0843 0.102 Uiso 0.184(7) 1 calc R U P A 2
C11A C 0.6202(19) 0.3252(18) 0.2081(17) 0.068(7) Uiso 0.184(7) 1 d . . P A 2
H11D H 0.6584 0.3195 0.2670 0.102 Uiso 0.184(7) 1 calc R U P A 2
H11E H 0.5583 0.2845 0.2072 0.102 Uiso 0.184(7) 1 calc R U P A 2
H11F H 0.6624 0.3013 0.1616 0.102 Uiso 0.184(7) 1 calc R U P A 2
C12 C 0.2762(2) 0.4401(2) 0.36139(19) 0.0356(7) Uani 1 1 d . . . . .
H12 H 0.2472 0.4512 0.4165 0.043 Uiso 1 1 calc R U . . .
N1 N 0.22781(18) 0.38976(17) 0.29980(15) 0.0359(6) Uani 1 1 d . . . . .
C13 C 0.1285(2) 0.3554(2) 0.31340(19) 0.0338(6) Uani 1 1 d . . . . .
C14 C 0.0534(2) 0.3675(2) 0.2439(2) 0.0406(7) Uani 1 1 d . . . . .
H14 H 0.0705 0.3968 0.1893 0.049 Uiso 1 1 calc R U . . .
C15 C -0.0453(2) 0.3382(2) 0.2517(2) 0.0421(7) Uani 1 1 d . . . . .
H15 H -0.0957 0.3488 0.2035 0.051 Uiso 1 1 calc R U . . .
C16 C -0.0709(2) 0.2936(2) 0.3292(2) 0.0415(7) Uani 1 1 d . . . . .
H16 H -0.1391 0.2738 0.3352 0.050 Uiso 1 1 calc R U . . .
C17 C 0.0030(2) 0.2776(2) 0.3983(2) 0.0395(7) Uani 1 1 d . . . . .
H17 H -0.0145 0.2458 0.4516 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1017(2) 0.3073(2) 0.39111(18) 0.0339(6) Uani 1 1 d . . . . .
O2 O 0.17553(15) 0.28998(14) 0.46135(12) 0.0367(5) Uani 1 1 d . . . . .
C19 C 0.2309(2) 0.2022(2) 0.45662(18) 0.0322(6) Uani 1 1 d . . . . .
C20 C 0.1992(2) 0.1200(2) 0.40609(18) 0.0353(7) Uani 1 1 d . . . . .
H20 H 0.1368 0.1226 0.3695 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2575(2) 0.0335(2) 0.40806(19) 0.0412(7) Uani 1 1 d . . . . .
H21 H 0.2346 -0.0235 0.3740 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3495(2) 0.0309(2) 0.4603(2) 0.0457(8) Uani 1 1 d . . . . .
H22 H 0.3894 -0.0285 0.4629 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3831(2) 0.1144(2) 0.5084(2) 0.0418(7) Uani 1 1 d . . . . .
H23 H 0.4471 0.1127 0.5425 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3244(2) 0.2013(2) 0.50761(18) 0.0348(7) Uani 1 1 d . . . . .
S1 S 0.29917(6) 0.69233(6) 0.46677(5) 0.0426(2) Uani 1 1 d . . . . .
O51 O 0.27005(18) 0.70555(19) 0.55495(14) 0.0592(7) Uani 1 1 d . . . . .
O52 O 0.35720(17) 0.76690(16) 0.42626(16) 0.0524(6) Uani 1 1 d . . . . .
C51 C 0.1937(2) 0.6632(2) 0.3932(2) 0.0418(7) Uani 1 1 d . . . . .
C52 C 0.1939(3) 0.6881(2) 0.3040(2) 0.0468(8) Uani 1 1 d . . . . .
H52 H 0.2518 0.7191 0.2822 0.056 Uiso 1 1 calc R U . . .
C53 C 0.1089(3) 0.6675(3) 0.2462(3) 0.0600(10) Uani 1 1 d . . . . .
H53 H 0.1093 0.6852 0.1847 0.072 Uiso 1 1 calc R U . . .
C54 C 0.0249(3) 0.6227(3) 0.2748(3) 0.0592(10) Uani 1 1 d . . . . .
C55 C 0.0253(3) 0.5962(3) 0.3648(3) 0.0621(10) Uani 1 1 d . . . . .
H55 H -0.0327 0.5647 0.3856 0.074 Uiso 1 1 calc R U . . .
C56 C 0.1102(3) 0.6155(2) 0.4251(2) 0.0522(8) Uani 1 1 d . . . . .
H56 H 0.1107 0.5964 0.4863 0.063 Uiso 1 1 calc R U . . .
C57 C -0.0692(3) 0.6037(3) 0.2116(3) 0.0888(15) Uani 1 1 d . . . . .
H57A H -0.0870 0.6648 0.1774 0.133 Uiso 1 1 calc R U . . .
H57B H -0.1258 0.5846 0.2463 0.133 Uiso 1 1 calc R U . . .
H57C H -0.0556 0.5494 0.1702 0.133 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
O1 C1 1.418(3) . ?
O1 S1 1.619(2) . ?
C1 C2 1.390(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.475(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 C8 1.532(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C12 1.477(4) . ?
C7 N2 1.257(4) . ?
C7 H7 0.9500 . ?
N2 C24 1.417(3) 3_666 ?
C8 C10A 1.49(2) . ?
C8 C11 1.512(5) . ?
C8 C10 1.532(5) . ?
C8 C9 1.534(5) . ?
C8 C9A 1.58(2) . ?
C8 C11A 1.68(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 N1 1.268(3) . ?
C12 H12 0.9500 . ?
N1 C13 1.420(4) . ?
C13 C14 1.384(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.374(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9500 . ?
C18 O2 1.390(3) . ?
O2 C19 1.386(3) . ?
C19 C20 1.378(4) . ?
C19 C24 1.394(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(4) . ?
C23 H23 0.9500 . ?
C24 N2 1.417(3) 3_666 ?
S1 O51 1.417(2) . ?
S1 O52 1.423(2) . ?
S1 C51 1.743(3) . ?
C51 C52 1.377(4) . ?
C51 C56 1.393(4) . ?
C52 C53 1.384(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.362(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.393(5) . ?
C54 C57 1.516(5) . ?
C55 C56 1.400(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
C1 O1 S1 120.44(17) . . ?
C2 C1 C6 121.3(3) . . ?
C2 C1 O1 120.3(2) . . ?
C6 C1 O1 118.3(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 120.7(3) . . ?
C1 C2 C7 121.2(3) . . ?
C2 C3 C4 123.1(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 116.5(3) . . ?
C5 C4 C8 122.2(2) . . ?
C3 C4 C8 121.3(3) . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C12 121.5(3) . . ?
C1 C6 C12 120.6(3) . . ?
N2 C7 C2 121.4(3) . . ?
N2 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C7 N2 C24 117.1(3) . 3_666 ?
C10A C8 C4 112.9(9) . . ?
C11 C8 C4 107.9(3) . . ?
C11 C8 C10 109.2(3) . . ?
C4 C8 C10 112.0(3) . . ?
C11 C8 C9 109.6(3) . . ?
C4 C8 C9 111.3(3) . . ?
C10 C8 C9 106.8(3) . . ?
C10A C8 C9A 108.1(13) . . ?
C4 C8 C9A 112.9(8) . . ?
C10A C8 C11A 107.8(13) . . ?
C4 C8 C11A 109.8(8) . . ?
C9A C8 C11A 104.9(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9A H9A1 109.5 . . ?
C8 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8 C11A H11D 109.5 . . ?
C8 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C8 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N1 C12 C6 120.1(3) . . ?
N1 C12 H12 119.9 . . ?
C6 C12 H12 119.9 . . ?
C12 N1 C13 118.7(2) . . ?
C14 C13 C18 117.5(3) . . ?
C14 C13 N1 117.7(3) . . ?
C18 C13 N1 124.7(2) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 O2 120.1(3) . . ?
C17 C18 C13 120.4(3) . . ?
O2 C18 C13 119.6(2) . . ?
C19 O2 C18 116.1(2) . . ?
C20 C19 O2 124.4(2) . . ?
C20 C19 C24 120.4(3) . . ?
O2 C19 C24 115.2(2) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 118.5(2) . . ?
C19 C24 N2 120.0(2) . 3_666 ?
C23 C24 N2 121.4(2) . 3_666 ?
O51 S1 O52 120.58(15) . . ?
O51 S1 O1 102.44(13) . . ?
O52 S1 O1 108.48(12) . . ?
O51 S1 C51 110.50(15) . . ?
O52 S1 C51 108.47(15) . . ?
O1 S1 C51 105.19(12) . . ?
C52 C51 C56 120.7(3) . . ?
C52 C51 S1 119.4(2) . . ?
C56 C51 S1 119.9(3) . . ?
C51 C52 C53 119.3(3) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 118.6(3) . . ?
C53 C54 C57 121.6(4) . . ?
C55 C54 C57 119.8(4) . . ?
C54 C55 C56 120.9(4) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 118.5(3) . . ?
C51 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
S1 O1 C1 C2 83.4(3) . . . . ?
S1 O1 C1 C6 -99.7(3) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
O1 C1 C2 C3 178.5(2) . . . . ?
C6 C1 C2 C7 -179.7(2) . . . . ?
O1 C1 C2 C7 -2.9(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C7 C2 C3 C4 -179.2(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C8 -178.6(3) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C8 C4 C5 C6 178.7(3) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C4 C5 C6 C12 179.9(3) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
O1 C1 C6 C5 -178.5(2) . . . . ?
C2 C1 C6 C12 178.9(2) . . . . ?
O1 C1 C6 C12 2.1(4) . . . . ?
C3 C2 C7 N2 3.6(4) . . . . ?
C1 C2 C7 N2 -175.0(3) . . . . ?
C2 C7 N2 C24 172.2(2) . . . 3_666 ?
C5 C4 C8 C10A 55.4(13) . . . . ?
C3 C4 C8 C10A -126.6(12) . . . . ?
C5 C4 C8 C11 -103.7(4) . . . . ?
C3 C4 C8 C11 74.3(4) . . . . ?
C5 C4 C8 C10 16.5(4) . . . . ?
C3 C4 C8 C10 -165.5(3) . . . . ?
C5 C4 C8 C9 136.0(3) . . . . ?
C3 C4 C8 C9 -46.0(4) . . . . ?
C5 C4 C8 C9A 178.3(10) . . . . ?
C3 C4 C8 C9A -3.6(10) . . . . ?
C5 C4 C8 C11A -65.0(10) . . . . ?
C3 C4 C8 C11A 113.1(10) . . . . ?
C5 C6 C12 N1 -15.7(4) . . . . ?
C1 C6 C12 N1 163.7(3) . . . . ?
C6 C12 N1 C13 -176.8(2) . . . . ?
C12 N1 C13 C14 134.6(3) . . . . ?
C12 N1 C13 C18 -47.5(4) . . . . ?
C18 C13 C14 C15 3.2(4) . . . . ?
N1 C13 C14 C15 -178.7(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 O2 -179.6(2) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C14 C13 C18 C17 -2.8(4) . . . . ?
N1 C13 C18 C17 179.3(3) . . . . ?
C14 C13 C18 O2 177.5(2) . . . . ?
N1 C13 C18 O2 -0.4(4) . . . . ?
C17 C18 O2 C19 93.5(3) . . . . ?
C13 C18 O2 C19 -86.8(3) . . . . ?
C18 O2 C19 C20 -20.9(4) . . . . ?
C18 O2 C19 C24 158.9(2) . . . . ?
O2 C19 C20 C21 -177.3(3) . . . . ?
C24 C19 C20 C21 2.8(4) . . . . ?
C19 C20 C21 C22 -1.2(5) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C20 C19 C24 C23 -2.0(4) . . . . ?
O2 C19 C24 C23 178.1(2) . . . . ?
C20 C19 C24 N2 -178.2(3) . . . 3_666 ?
O2 C19 C24 N2 1.9(4) . . . 3_666 ?
C22 C23 C24 C19 -0.4(5) . . . . ?
C22 C23 C24 N2 175.8(3) . . . 3_666 ?
C1 O1 S1 O51 -171.9(2) . . . . ?
C1 O1 S1 O52 -43.4(2) . . . . ?
C1 O1 S1 C51 72.5(2) . . . . ?
O51 S1 C51 C52 152.7(2) . . . . ?
O52 S1 C51 C52 18.5(3) . . . . ?
O1 S1 C51 C52 -97.4(3) . . . . ?
O51 S1 C51 C56 -27.1(3) . . . . ?
O52 S1 C51 C56 -161.3(2) . . . . ?
O1 S1 C51 C56 82.7(3) . . . . ?
C56 C51 C52 C53 1.7(5) . . . . ?
S1 C51 C52 C53 -178.1(2) . . . . ?
C51 C52 C53 C54 -0.4(5) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C52 C53 C54 C57 177.9(3) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
C57 C54 C55 C56 -178.2(3) . . . . ?
C52 C51 C56 C55 -2.0(5) . . . . ?
S1 C51 C56 C55 177.9(2) . . . . ?
C54 C55 C56 C51 1.0(5) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_l1h2c
_database_code_depnum_ccdc_archive 'CCDC 1442775'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-06-20 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_structural     L1H2.MeCN
_chemical_formula_moiety         'C42 H32 N4 O4, C2 H3 N'
_chemical_formula_sum            'C44 H35 N5 O4'
_chemical_formula_weight         697.77

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'

_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                   11.0841(6)
_cell_length_b                   12.2117(6)
_cell_length_c                   13.8841(7)
_cell_angle_alpha                86.1300(10)
_cell_angle_beta                 74.9780(10)
_cell_angle_gamma                89.6360(10)
_cell_volume                     1810.81(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9279
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.77

_exptl_crystal_description       block
_exptl_crystal_colour            'orangey red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   'SADABS v2.03, Sheldrick, G.M., (2001)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16012
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         28.946
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8329
_reflns_number_gt                6933
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_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)+(0.0674P)²+0.8651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8329
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_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
O1 O 0.32268(10) 0.57461(9) 0.17317(8) 0.0324(2) Uani 1 1 d . . . . .
C1 C 0.44321(13) 0.54683(12) 0.13673(10) 0.0267(3) Uani 1 1 d . . . . .
C2 C 0.48293(14) 0.44271(12) 0.16466(11) 0.0282(3) Uani 1 1 d . . . . .
C3 C 0.60740(14) 0.41337(12) 0.12568(11) 0.0294(3) Uani 1 1 d . . . . .
H3A H 0.6329 0.3419 0.1429 0.035 Uiso 1 1 calc R U . . .
C4 C 0.69520(14) 0.48439(13) 0.06277(11) 0.0312(3) Uani 1 1 d . . . . .
C5 C 0.65453(14) 0.58729(13) 0.03635(11) 0.0302(3) Uani 1 1 d . . . . .
H5 H 0.7129 0.6373 -0.0066 0.036 Uiso 1 1 calc R U . . .
C6 C 0.53019(13) 0.61962(12) 0.07099(11) 0.0271(3) Uani 1 1 d . . . . .
C7 C 0.39579(14) 0.36710(12) 0.23553(11) 0.0303(3) Uani 1 1 d . . . . .
H7 H 0.3239 0.3956 0.2795 0.036 Uiso 1 1 calc R U . . .
C8 C 0.82908(15) 0.45001(15) 0.02389(15) 0.0422(4) Uani 1 1 d . . . . .
H8A H 0.8391 0.4167 -0.0400 0.063 Uiso 1 1 calc R U . . .
H8B H 0.8509 0.3965 0.0723 0.063 Uiso 1 1 calc R U . . .
H8C H 0.8842 0.5145 0.0141 0.063 Uiso 1 1 calc R U . . .
C12 C 0.49277(14) 0.72668(12) 0.03739(11) 0.0285(3) Uani 1 1 d . . . . .
H12 H 0.5537 0.7740 -0.0063 0.034 Uiso 1 1 calc R U . . .
N1 N 0.37924(12) 0.75883(10) 0.06536(9) 0.0289(3) Uani 1 1 d . . . . .
C13 C 0.34539(14) 0.86164(12) 0.02746(11) 0.0291(3) Uani 1 1 d . . . . .
C14 C 0.40509(16) 0.90969(13) -0.06710(12) 0.0362(3) Uani 1 1 d . . . . .
H14 H 0.4730 0.8735 -0.1089 0.043 Uiso 1 1 calc R U . . .
C15 C 0.36555(18) 1.00974(14) -0.10007(14) 0.0438(4) Uani 1 1 d . . . . .
H15 H 0.4065 1.0419 -0.1644 0.053 Uiso 1 1 calc R U . . .
C16 C 0.26677(19) 1.06310(14) -0.03990(15) 0.0457(4) Uani 1 1 d . . . . .
H16 H 0.2411 1.1324 -0.0625 0.055 Uiso 1 1 calc R U . . .
C17 C 0.20509(17) 1.01584(14) 0.05327(14) 0.0405(4) Uani 1 1 d . . . . .
H17 H 0.1368 1.0522 0.0944 0.049 Uiso 1 1 calc R U . . .
C18 C 0.24356(14) 0.91533(13) 0.08606(11) 0.0321(3) Uani 1 1 d . . . . .
C19 C 0.07850(14) 0.80416(13) 0.18689(11) 0.0302(3) Uani 1 1 d . . . . .
C20 C 0.02973(15) 0.78811(13) 0.10647(12) 0.0333(3) Uani 1 1 d . . . . .
H20 H 0.0678 0.8229 0.0426 0.040 Uiso 1 1 calc R U . . .
O2 O 0.18364(10) 0.86828(10) 0.18037(8) 0.0366(3) Uani 1 1 d . . . . .
C21 C -0.07516(15) 0.72089(14) 0.11946(12) 0.0358(3) Uani 1 1 d . . . . .
H21 H -0.1079 0.7091 0.0641 0.043 Uiso 1 1 calc R U . . .
C22 C -0.13135(16) 0.67163(15) 0.21185(13) 0.0401(4) Uani 1 1 d . . . . .
H22 H -0.2039 0.6271 0.2207 0.048 Uiso 1 1 calc R U . . .
C23 C -0.08201(16) 0.68702(14) 0.29268(13) 0.0385(4) Uani 1 1 d . . . . .
H23 H -0.1214 0.6528 0.3565 0.046 Uiso 1 1 calc R U . . .
C24 C 0.02416(14) 0.75181(13) 0.28124(11) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.23943(14) 0.51293(11) 0.46113(10) 0.0482(3) Uani 1 1 d . . . . .
C25 C 0.22522(17) 0.59970(14) 0.51784(12) 0.0369(4) Uani 1 1 d . . . . .
C26 C 0.1557(2) 0.68862(15) 0.49562(14) 0.0458(4) Uani 1 1 d . . . . .
C27 C 0.13853(19) 0.77790(15) 0.55535(15) 0.0456(4) Uani 1 1 d . . . . .
H27 H 0.0881 0.8367 0.5410 0.055 Uiso 1 1 calc R U . . .
C28 C 0.19242(17) 0.78436(14) 0.63538(13) 0.0396(4) Uani 1 1 d . . . . .
C29 C 0.26520(16) 0.69676(14) 0.65355(12) 0.0364(3) Uani 1 1 d . . . . .
H29 H 0.3051 0.6997 0.7062 0.044 Uiso 1 1 calc R U . . .
C30 C 0.28258(14) 0.60410(13) 0.59762(11) 0.0324(3) Uani 1 1 d . . . . .
C31 C 0.1085(2) 0.68603(17) 0.40538(15) 0.0517(5) Uani 1 1 d . . . . .
H31 H 0.1029 0.6170 0.3790 0.062 Uiso 1 1 calc R U . . .
N4 N 0.07588(13) 0.76883(12) 0.36227(10) 0.0356(3) Uani 1 1 d . . . . .
C32 C 0.1761(2) 0.88306(16) 0.69696(15) 0.0539(5) Uani 1 1 d . . . . .
H32A H 0.1925 0.8625 0.7618 0.081 Uiso 1 1 calc R U . . .
H32B H 0.0904 0.9097 0.7074 0.081 Uiso 1 1 calc R U . . .
H32C H 0.2348 0.9412 0.6618 0.081 Uiso 1 1 calc R U . . .
C36 C 0.35868(14) 0.51456(14) 0.62013(12) 0.0340(3) Uani 1 1 d . . . . .
H36 H 0.4010 0.5200 0.6711 0.041 Uiso 1 1 calc R U . . .
N3 N 0.36943(12) 0.42768(11) 0.57161(10) 0.0333(3) Uani 1 1 d . . . . .
C37 C 0.43774(14) 0.33465(13) 0.58954(11) 0.0322(3) Uani 1 1 d . . . . .
C38 C 0.49081(17) 0.31549(16) 0.67017(13) 0.0422(4) Uani 1 1 d . . . . .
H38 H 0.4832 0.3690 0.7179 0.051 Uiso 1 1 calc R U . . .
C39 C 0.55411(17) 0.21967(17) 0.68098(15) 0.0470(4) Uani 1 1 d . . . . .
H39 H 0.5904 0.2079 0.7357 0.056 Uiso 1 1 calc R U . . .
C40 C 0.56490(17) 0.14078(16) 0.61238(15) 0.0461(4) Uani 1 1 d . . . . .
H40 H 0.6078 0.0746 0.6204 0.055 Uiso 1 1 calc R U . . .
C41 C 0.51306(18) 0.15822(15) 0.53179(13) 0.0439(4) Uani 1 1 d . . . . .
H41 H 0.5207 0.1044 0.4843 0.053 Uiso 1 1 calc R U . . .
C42 C 0.45035(16) 0.25431(13) 0.52133(11) 0.0350(3) Uani 1 1 d . . . . .
O4 O 0.40503(14) 0.27940(10) 0.43827(9) 0.0459(3) Uani 1 1 d . . . . .
C43 C 0.32529(15) 0.20379(12) 0.41571(11) 0.0314(3) Uani 1 1 d . . . . .
C44 C 0.24121(17) 0.13990(13) 0.48893(12) 0.0375(4) Uani 1 1 d . . . . .
H44 H 0.2368 0.1466 0.5575 0.045 Uiso 1 1 calc R U . . .
C45 C 0.16381(16) 0.06637(14) 0.46156(14) 0.0404(4) Uani 1 1 d . . . . .
H45 H 0.1049 0.0236 0.5116 0.048 Uiso 1 1 calc R U . . .
C46 C 0.17165(17) 0.05472(15) 0.36161(14) 0.0423(4) Uani 1 1 d . . . . .
H46 H 0.1206 0.0022 0.3430 0.051 Uiso 1 1 calc R U . . .
C47 C 0.25451(16) 0.12020(13) 0.28881(13) 0.0368(3) Uani 1 1 d . . . . .
H47 H 0.2597 0.1123 0.2203 0.044 Uiso 1 1 calc R U . . .
C48 C 0.33037(14) 0.19759(12) 0.31503(11) 0.0291(3) Uani 1 1 d . . . . .
N2 N 0.41446(13) 0.26389(11) 0.23943(9) 0.0327(3) Uani 1 1 d . . . . .
N5 N 0.0760(2) 0.26672(17) 0.13415(15) 0.0697(6) Uani 1 1 d . . . . .
C51 C 0.06722(18) 0.33055(17) 0.19081(16) 0.0501(5) Uani 1 1 d . . . . .
C52 C 0.0579(2) 0.4129(2) 0.2627(2) 0.0731(7) Uani 1 1 d . . . . .
H52A H 0.0760 0.3795 0.3235 0.110 Uiso 1 1 calc R U . . .
H52B H -0.0267 0.4426 0.2790 0.110 Uiso 1 1 calc R U . . .
H52C H 0.1183 0.4723 0.2340 0.110 Uiso 1 1 calc R U . . .
H1 H 0.315(3) 0.646(3) 0.145(2) 0.110 Uiso 1 1 d . U . . .
H3 H 0.292(3) 0.460(3) 0.492(3) 0.110 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3502(18) . ?
O1 H1 0.94(3) . ?
C1 C2 1.406(2) . ?
C1 C6 1.414(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.466(2) . ?
C3 C4 1.389(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(2) . ?
C4 C8 1.509(2) . ?
C5 C6 1.401(2) . ?
C5 H5 0.9500 . ?
C6 C12 1.453(2) . ?
C7 N2 1.276(2) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 N1 1.284(2) . ?
C12 H12 0.9500 . ?
N1 C13 1.4145(18) . ?
C13 C18 1.397(2) . ?
C13 C14 1.399(2) . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 O2 1.3923(19) . ?
C19 C20 1.386(2) . ?
C19 O2 1.3880(19) . ?
C19 C24 1.404(2) . ?
C20 C21 1.393(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(2) . ?
C23 H23 0.9500 . ?
C24 N4 1.416(2) . ?
O3 C25 1.347(2) . ?
O3 H3 1.01(3) . ?
C25 C26 1.391(3) . ?
C25 C30 1.417(2) . ?
C26 C27 1.396(3) . ?
C26 C31 1.480(3) . ?
C27 C28 1.398(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(2) . ?
C28 C32 1.508(3) . ?
C29 C30 1.400(2) . ?
C29 H29 0.9500 . ?
C30 C36 1.444(2) . ?
C31 N4 1.240(2) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C36 N3 1.283(2) . ?
C36 H36 0.9500 . ?
N3 C37 1.405(2) . ?
C37 C42 1.391(2) . ?
C37 C38 1.399(2) . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(3) . ?
C41 H41 0.9500 . ?
C42 O4 1.3880(19) . ?
O4 C43 1.3874(18) . ?
C43 C44 1.386(2) . ?
C43 C48 1.392(2) . ?
C44 C45 1.383(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(2) . ?
C47 H47 0.9500 . ?
C48 N2 1.4191(19) . ?
N5 C51 1.131(3) . ?
C51 C52 1.448(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C1 O1 H1 106(2) . . ?
O1 C1 C2 119.09(13) . . ?
O1 C1 C6 121.66(13) . . ?
C2 C1 C6 119.25(13) . . ?
C3 C2 C1 119.05(13) . . ?
C3 C2 C7 120.56(13) . . ?
C1 C2 C7 120.38(13) . . ?
C4 C3 C2 122.72(14) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C3 C4 C5 117.46(14) . . ?
C3 C4 C8 120.95(14) . . ?
C5 C4 C8 121.58(14) . . ?
C4 C5 C6 122.09(14) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.38(13) . . ?
C5 C6 C12 119.31(13) . . ?
C1 C6 C12 121.30(13) . . ?
N2 C7 C2 121.44(14) . . ?
N2 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C12 C6 121.50(13) . . ?
N1 C12 H12 119.2 . . ?
C6 C12 H12 119.2 . . ?
C12 N1 C13 119.79(13) . . ?
C18 C13 C14 118.55(14) . . ?
C18 C13 N1 118.02(13) . . ?
C14 C13 N1 123.37(14) . . ?
C15 C14 C13 120.26(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.35(16) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.20(16) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.60(16) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 O2 119.96(14) . . ?
C17 C18 C13 121.00(15) . . ?
O2 C18 C13 118.99(14) . . ?
C20 C19 O2 123.75(14) . . ?
C20 C19 C24 120.49(14) . . ?
O2 C19 C24 115.73(13) . . ?
C19 C20 C21 119.91(15) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 O2 C18 116.63(12) . . ?
C22 C21 C20 120.25(15) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.96(16) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.92(16) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 118.43(14) . . ?
C23 C24 N4 121.96(14) . . ?
C19 C24 N4 119.58(14) . . ?
C25 O3 H3 104.2(19) . . ?
O3 C25 C26 119.19(15) . . ?
O3 C25 C30 121.59(15) . . ?
C26 C25 C30 119.18(16) . . ?
C25 C26 C27 119.47(16) . . ?
C25 C26 C31 117.56(17) . . ?
C27 C26 C31 122.89(17) . . ?
C26 C27 C28 122.80(17) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 116.60(16) . . ?
C29 C28 C32 121.37(16) . . ?
C27 C28 C32 121.99(17) . . ?
C28 C29 C30 122.81(15) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C25 119.05(15) . . ?
C29 C30 C36 120.62(14) . . ?
C25 C30 C36 120.33(15) . . ?
N4 C31 C26 123.71(18) . . ?
N4 C31 H31 118.1 . . ?
C26 C31 H31 118.1 . . ?
C31 N4 C24 116.87(15) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C36 C30 120.25(14) . . ?
N3 C36 H36 119.9 . . ?
C30 C36 H36 119.9 . . ?
C36 N3 C37 124.87(13) . . ?
C42 C37 C38 118.06(16) . . ?
C42 C37 N3 116.05(14) . . ?
C38 C37 N3 125.88(15) . . ?
C39 C38 C37 120.66(17) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.20(17) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 120.06(18) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.39(17) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 O4 121.63(15) . . ?
C41 C42 C37 121.63(15) . . ?
O4 C42 C37 116.56(15) . . ?
C43 O4 C42 117.65(12) . . ?
C44 C43 O4 122.44(14) . . ?
C44 C43 C48 120.99(14) . . ?
O4 C43 C48 116.53(13) . . ?
C45 C44 C43 119.63(15) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.39(16) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 119.65(15) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 120.81(15) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 118.39(14) . . ?
C43 C48 N2 121.58(13) . . ?
C47 C48 N2 119.95(14) . . ?
C7 N2 C48 117.70(13) . . ?
N5 C51 C52 179.1(2) . . ?
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 . . ?

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
O1 C1 C2 C3 179.05(13) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
O1 C1 C2 C7 -2.4(2) . . . . ?
C6 C1 C2 C7 177.80(13) . . . . ?
C1 C2 C3 C4 2.2(2) . . . . ?
C7 C2 C3 C4 -176.29(13) . . . . ?
C2 C3 C4 C5 -1.8(2) . . . . ?
C2 C3 C4 C8 178.90(14) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C8 C4 C5 C6 179.22(14) . . . . ?
C4 C5 C6 C1 1.5(2) . . . . ?
C4 C5 C6 C12 -177.59(13) . . . . ?
O1 C1 C6 C5 179.19(13) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
O1 C1 C6 C12 -1.8(2) . . . . ?
C2 C1 C6 C12 177.98(13) . . . . ?
C3 C2 C7 N2 -23.3(2) . . . . ?
C1 C2 C7 N2 158.23(14) . . . . ?
C5 C6 C12 N1 178.40(13) . . . . ?
C1 C6 C12 N1 -0.6(2) . . . . ?
C6 C12 N1 C13 -177.17(13) . . . . ?
C12 N1 C13 C18 -153.15(14) . . . . ?
C12 N1 C13 C14 29.7(2) . . . . ?
C18 C13 C14 C15 1.7(2) . . . . ?
N1 C13 C14 C15 178.86(15) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 O2 178.75(15) . . . . ?
C16 C17 C18 C13 1.3(2) . . . . ?
C14 C13 C18 C17 -2.4(2) . . . . ?
N1 C13 C18 C17 -179.68(14) . . . . ?
C14 C13 C18 O2 -179.88(14) . . . . ?
N1 C13 C18 O2 2.8(2) . . . . ?
O2 C19 C20 C21 178.97(14) . . . . ?
C24 C19 C20 C21 1.0(2) . . . . ?
C20 C19 O2 C18 -2.0(2) . . . . ?
C24 C19 O2 C18 176.08(13) . . . . ?
C17 C18 O2 C19 87.06(18) . . . . ?
C13 C18 O2 C19 -95.44(16) . . . . ?
C19 C20 C21 C22 0.8(2) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C19 1.9(2) . . . . ?
C22 C23 C24 N4 179.88(15) . . . . ?
C20 C19 C24 C23 -2.3(2) . . . . ?
O2 C19 C24 C23 179.55(14) . . . . ?
C20 C19 C24 N4 179.64(14) . . . . ?
O2 C19 C24 N4 1.5(2) . . . . ?
O3 C25 C26 C27 178.72(17) . . . . ?
C30 C25 C26 C27 -3.2(3) . . . . ?
O3 C25 C26 C31 -4.4(3) . . . . ?
C30 C25 C26 C31 173.68(17) . . . . ?
C25 C26 C27 C28 2.5(3) . . . . ?
C31 C26 C27 C28 -174.22(19) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C26 C27 C28 C32 178.03(19) . . . . ?
C27 C28 C29 C30 -1.8(3) . . . . ?
C32 C28 C29 C30 -179.82(17) . . . . ?
C28 C29 C30 C25 1.0(2) . . . . ?
C28 C29 C30 C36 -179.52(15) . . . . ?
O3 C25 C30 C29 179.55(15) . . . . ?
C26 C25 C30 C29 1.5(2) . . . . ?
O3 C25 C30 C36 0.1(2) . . . . ?
C26 C25 C30 C36 -177.91(16) . . . . ?
C25 C26 C31 N4 -159.9(2) . . . . ?
C27 C26 C31 N4 16.9(3) . . . . ?
C26 C31 N4 C24 -175.46(18) . . . . ?
C23 C24 N4 C31 58.7(2) . . . . ?
C19 C24 N4 C31 -123.27(19) . . . . ?
C29 C30 C36 N3 176.72(15) . . . . ?
C25 C30 C36 N3 -3.8(2) . . . . ?
C30 C36 N3 C37 -177.92(14) . . . . ?
C36 N3 C37 C42 -172.60(15) . . . . ?
C36 N3 C37 C38 8.9(3) . . . . ?
C42 C37 C38 C39 0.3(3) . . . . ?
N3 C37 C38 C39 178.75(16) . . . . ?
C37 C38 C39 C40 -0.6(3) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C40 C41 C42 O4 175.07(15) . . . . ?
C40 C41 C42 C37 0.1(3) . . . . ?
C38 C37 C42 C41 0.0(2) . . . . ?
N3 C37 C42 C41 -178.67(15) . . . . ?
C38 C37 C42 O4 -175.24(14) . . . . ?
N3 C37 C42 O4 6.1(2) . . . . ?
C41 C42 O4 C43 55.5(2) . . . . ?
C37 C42 O4 C43 -129.32(16) . . . . ?
C42 O4 C43 C44 33.9(2) . . . . ?
C42 O4 C43 C48 -148.32(15) . . . . ?
O4 C43 C44 C45 179.69(15) . . . . ?
C48 C43 C44 C45 2.0(2) . . . . ?
C43 C44 C45 C46 1.3(3) . . . . ?
C44 C45 C46 C47 -2.4(3) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C44 C43 C48 C47 -4.2(2) . . . . ?
O4 C43 C48 C47 178.03(14) . . . . ?
C44 C43 C48 N2 178.89(14) . . . . ?
O4 C43 C48 N2 1.1(2) . . . . ?
C46 C47 C48 C43 3.1(2) . . . . ?
C46 C47 C48 N2 -179.94(15) . . . . ?
C2 C7 N2 C48 175.54(13) . . . . ?
C43 C48 N2 C7 -67.7(2) . . . . ?
C47 C48 N2 C7 115.40(17) . . . . ?

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
O1 H1 N1 0.94(3) 1.74(3) 2.6022(16) 150(3) .
O3 H3 N3 1.01(3) 1.59(3) 2.5346(18) 152(3) .

_refine_diff_density_max         1.303
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_struct1
_database_code_depnum_ccdc_archive 'CCDC 1442776'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

_vrf_PLAT430_struct1             
;
RESPONSE: The ethyl acetate is disordered over an inversion 
centre and this causes some false alerts. 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     L2H2,MeCOOEt
_chemical_formula_moiety         'C48 H44 N4 O4, C4 H8 O2'
_chemical_formula_sum            'C52 H52 N4 O6'
_chemical_formula_weight         828.97

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8335(10)
_cell_length_b                   11.2046(4)
_cell_length_c                   15.9714(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.497(6)
_cell_angle_gamma                90
_cell_volume                     4354.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.98(18)
_cell_measurement_reflns_used    3358
_cell_measurement_theta_min      3.8020
_cell_measurement_theta_max      28.7610

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.78380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      119.98(18)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 15.9595
_diffrn_reflns_number            12474
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.361
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4880
_reflns_number_gt                3517
_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       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_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)+(0.0544P)²+1.8098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4880
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.51799(5) 0.39718(10) 0.85939(8) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.54130(6) 0.50325(14) 0.84800(10) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.58958(6) 0.50737(14) 0.81517(10) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.61328(6) 0.61747(14) 0.80465(10) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.6456 0.6188 0.7835 0.029 Uiso 1 1 calc R U . . .
C4 C 0.59118(6) 0.72573(14) 0.82419(10) 0.0247(3) Uani 1 1 d . . . . .
C5 C 0.54307(6) 0.71970(15) 0.85603(10) 0.0261(4) Uani 1 1 d . . . . .
H5 H 0.5270 0.7904 0.8693 0.031 Uiso 1 1 calc R U . . .
C6 C 0.51783(6) 0.61125(14) 0.86886(10) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.61415(6) 0.39784(14) 0.78919(10) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.5964 0.3254 0.7923 0.030 Uiso 1 1 calc R U . . .
N2 N 0.65898(5) 0.39946(12) 0.76267(9) 0.0299(3) Uani 1 1 d . . . . .
C8 C 0.61940(6) 0.84305(15) 0.80899(11) 0.0283(4) Uani 1 1 d . . . . .
C9 C 0.62096(7) 0.85479(17) 0.71381(12) 0.0386(4) Uani 1 1 d . . . . .
H9A H 0.6392 0.7867 0.6959 0.058 Uiso 1 1 calc R U . . .
H9B H 0.6405 0.9260 0.7048 0.058 Uiso 1 1 calc R U . . .
H9C H 0.5841 0.8591 0.6811 0.058 Uiso 1 1 calc R U . . .
C10 C 0.67888(7) 0.84234(16) 0.85992(12) 0.0334(4) Uani 1 1 d . . . . .
H10A H 0.6979 0.7743 0.8436 0.050 Uiso 1 1 calc R U . . .
H10B H 0.6787 0.8382 0.9199 0.050 Uiso 1 1 calc R U . . .
H10C H 0.6972 0.9141 0.8481 0.050 Uiso 1 1 calc R U . . .
C11 C 0.59029(7) 0.95191(16) 0.83629(15) 0.0451(5) Uani 1 1 d . . . . .
H11A H 0.6094 1.0230 0.8256 0.068 Uiso 1 1 calc R U . . .
H11B H 0.5899 0.9465 0.8962 0.068 Uiso 1 1 calc R U . . .
H11C H 0.5532 0.9548 0.8043 0.068 Uiso 1 1 calc R U . . .
C12 C 0.46719(6) 0.61325(15) 0.90022(10) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.4526 0.6867 0.9112 0.030 Uiso 1 1 calc R U . . .
N1 N 0.44142(5) 0.51756(12) 0.91368(8) 0.0244(3) Uani 1 1 d . . . . .
C13 C 0.39098(6) 0.52634(15) 0.94214(10) 0.0238(3) Uani 1 1 d . . . . .
C14 C 0.37277(6) 0.63030(15) 0.97629(10) 0.0277(4) Uani 1 1 d . . . . .
H14 H 0.3949 0.6980 0.9826 0.033 Uiso 1 1 calc R U . . .
C15 C 0.32252(7) 0.63429(16) 1.00085(11) 0.0303(4) Uani 1 1 d . . . . .
H15 H 0.3108 0.7047 1.0223 0.036 Uiso 1 1 calc R U . . .
C16 C 0.28964(6) 0.53397(17) 0.99364(11) 0.0313(4) Uani 1 1 d . . . . .
H16 H 0.2557 0.5368 1.0099 0.038 Uiso 1 1 calc R U . . .
C17 C 0.30738(6) 0.42915(16) 0.96209(11) 0.0287(4) Uani 1 1 d . . . . .
H17 H 0.2858 0.3608 0.9586 0.034 Uiso 1 1 calc R U . . .
C18 C 0.35715(6) 0.42570(14) 0.93581(10) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.37585(4) 0.32027(10) 0.90459(8) 0.0286(3) Uani 1 1 d . . . . .
C19 C 0.33598(6) 0.25435(14) 0.84889(11) 0.0254(4) Uani 1 1 d . . . . .
C20 C 0.31454(6) 0.15092(15) 0.87685(11) 0.0286(4) Uani 1 1 d . . . . .
H20 H 0.3263 0.1255 0.9330 0.034 Uiso 1 1 calc R U . . .
C21 C 0.27563(7) 0.08535(15) 0.82114(11) 0.0299(4) Uani 1 1 d . . . . .
H21 H 0.2611 0.0162 0.8400 0.036 Uiso 1 1 calc R U . . .
C22 C 0.25847(6) 0.12282(15) 0.73769(11) 0.0287(4) Uani 1 1 d . . . . .
H22 H 0.2322 0.0793 0.7004 0.034 Uiso 1 1 calc R U . . .
C23 C 0.28051(6) 0.22543(15) 0.70968(11) 0.0295(4) Uani 1 1 d . . . . .
H23 H 0.2687 0.2504 0.6535 0.035 Uiso 1 1 calc R U . . .
C24 C 0.32018(6) 0.29191(14) 0.76433(11) 0.0253(4) Uani 1 1 d . . . . .
C71 C 0.5302(3) 0.1156(6) 0.5856(5) 0.0568(18) Uani 0.5 1 d . . P . .
H71A H 0.5549 0.1737 0.5703 0.085 Uiso 0.5 1 calc R U P . .
H71B H 0.5509 0.0533 0.6187 0.085 Uiso 0.5 1 calc R U P . .
H71C H 0.5067 0.1531 0.6188 0.085 Uiso 0.5 1 calc R U P . .
C72 C 0.49280(7) 0.05865(16) 0.49914(17) 0.0761(7) Uani 0.5 1 d . . P . .
O72 O 0.44930(11) 0.0918(3) 0.47834(19) 0.0489(7) Uani 0.5 1 d . . P . .
O73 O 0.49280(7) 0.05865(16) 0.49914(17) 0.0761(7) Uani 0.5 1 d . . P . .
C74 C 0.4685(3) -0.1398(5) 0.4526(3) 0.0387(13) Uani 0.5 1 d . . P . .
H74A H 0.4313 -0.1189 0.4569 0.046 Uiso 0.5 1 calc R U P . .
H74B H 0.4759 -0.2210 0.4727 0.046 Uiso 0.5 1 calc R U P . .
C75 C 0.4764(2) -0.1270(4) 0.3634(3) 0.0414(11) Uani 0.5 1 d . . P . .
H75A H 0.4516 -0.1794 0.3269 0.062 Uiso 0.5 1 calc R U P . .
H75B H 0.5136 -0.1475 0.3607 0.062 Uiso 0.5 1 calc R U P . .
H75C H 0.4693 -0.0460 0.3450 0.062 Uiso 0.5 1 calc R U P . .
H1O H 0.4860(9) 0.417(2) 0.8779(15) 0.064(7) Uiso 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
O1 C1 1.3500(19) . ?
O1 H1O 0.93(2) . ?
C1 C2 1.402(2) . ?
C1 C6 1.412(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.467(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(2) . ?
C4 C8 1.532(2) . ?
C5 C6 1.401(2) . ?
C5 H5 0.9300 . ?
C6 C12 1.444(2) . ?
C7 N2 1.2679(19) . ?
C7 H7 0.9300 . ?
N2 C24 1.412(2) 2_656 ?
C8 C11 1.525(2) . ?
C8 C9 1.534(2) . ?
C8 C10 1.538(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N1 1.288(2) . ?
C12 H12 0.9300 . ?
N1 C13 1.4188(19) . ?
C13 C18 1.398(2) . ?
C13 C14 1.399(2) . ?
C14 C15 1.381(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9300 . ?
C18 O2 1.3971(19) . ?
O2 C19 1.4022(19) . ?
C19 C20 1.386(2) . ?
C19 C24 1.394(2) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9300 . ?
C24 N2 1.412(2) 2_656 ?
C71 C72 1.633(7) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O72 1.128(3) . ?
C72 C72 1.361(4) 5_656 ?
C72 O73 1.361(4) 5_656 ?
C72 C74 1.431(6) 5_656 ?
C74 C72 1.431(6) 5_656 ?
C74 C75 1.483(6) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?

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 O1 H1O 104.5(15) . . ?
O1 C1 C2 120.07(14) . . ?
O1 C1 C6 120.96(13) . . ?
C2 C1 C6 118.96(14) . . ?
C3 C2 C1 119.23(14) . . ?
C3 C2 C7 119.86(13) . . ?
C1 C2 C7 120.88(14) . . ?
C2 C3 C4 123.39(14) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 116.46(14) . . ?
C5 C4 C8 123.59(14) . . ?
C3 C4 C8 119.94(13) . . ?
C4 C5 C6 122.53(14) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.42(13) . . ?
C5 C6 C12 118.91(14) . . ?
C1 C6 C12 121.63(14) . . ?
N2 C7 C2 121.67(14) . . ?
N2 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C7 N2 C24 119.29(14) . 2_656 ?
C11 C8 C4 112.54(13) . . ?
C11 C8 C9 108.77(15) . . ?
C4 C8 C9 109.48(14) . . ?
C11 C8 C10 108.23(15) . . ?
C4 C8 C10 109.47(14) . . ?
C9 C8 C10 108.25(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C6 122.75(14) . . ?
N1 C12 H12 118.6 . . ?
C6 C12 H12 118.6 . . ?
C12 N1 C13 119.70(13) . . ?
C18 C13 C14 117.63(14) . . ?
C18 C13 N1 118.50(14) . . ?
C14 C13 N1 123.87(14) . . ?
C15 C14 C13 121.20(15) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.19(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.69(14) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.18(15) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 O2 120.84(14) . . ?
C17 C18 C13 121.07(15) . . ?
O2 C18 C13 118.06(13) . . ?
C18 O2 C19 115.40(11) . . ?
C20 C19 C24 120.84(15) . . ?
C20 C19 O2 120.27(15) . . ?
C24 C19 O2 118.84(14) . . ?
C19 C20 C21 119.98(16) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.97(15) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.88(15) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 121.10(16) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 118.19(15) . . ?
C19 C24 N2 120.26(15) . 2_656 ?
C23 C24 N2 121.38(15) . 2_656 ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O72 C72 C72 123.8(3) . 5_656 ?
O72 C72 O73 123.8(3) . 5_656 ?
C72 C72 O73 0.004(1) 5_656 5_656 ?
O72 C72 C74 116.7(3) . 5_656 ?
C72 C72 C74 117.2(3) 5_656 5_656 ?
O73 C72 C74 117.2(3) 5_656 5_656 ?
O72 C72 C71 118.0(4) . . ?
C72 C72 C71 104.9(3) 5_656 . ?
O73 C72 C71 104.9(3) 5_656 . ?
C74 C72 C71 24.3(2) 5_656 . ?
C72 C74 C75 104.6(5) 5_656 . ?
C72 C74 H74A 110.8 5_656 . ?
C75 C74 H74A 110.8 . . ?
C72 C74 H74B 110.8 5_656 . ?
C75 C74 H74B 110.8 . . ?
H74A C74 H74B 108.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
O1 C1 C2 C3 -179.39(14) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
O1 C1 C2 C7 2.7(2) . . . . ?
C6 C1 C2 C7 -177.38(14) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C7 C2 C3 C4 177.11(15) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C2 C3 C4 C8 -178.81(15) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C8 C4 C5 C6 179.57(15) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C4 C5 C6 C12 -178.50(15) . . . . ?
O1 C1 C6 C5 -179.87(14) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
O1 C1 C6 C12 -2.2(2) . . . . ?
C2 C1 C6 C12 177.91(14) . . . . ?
C3 C2 C7 N2 5.1(2) . . . . ?
C1 C2 C7 N2 -177.07(15) . . . . ?
C2 C7 N2 C24 -177.81(14) . . . 2_656 ?
C5 C4 C8 C11 2.5(2) . . . . ?
C3 C4 C8 C11 -178.45(16) . . . . ?
C5 C4 C8 C9 -118.57(17) . . . . ?
C3 C4 C8 C9 60.47(19) . . . . ?
C5 C4 C8 C10 122.91(17) . . . . ?
C3 C4 C8 C10 -58.05(19) . . . . ?
C5 C6 C12 N1 179.99(15) . . . . ?
C1 C6 C12 N1 2.3(2) . . . . ?
C6 C12 N1 C13 -178.12(14) . . . . ?
C12 N1 C13 C18 164.11(15) . . . . ?
C12 N1 C13 C14 -15.8(2) . . . . ?
C18 C13 C14 C15 -1.6(2) . . . . ?
N1 C13 C14 C15 178.26(15) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C16 C17 C18 O2 179.38(14) . . . . ?
C16 C17 C18 C13 1.4(2) . . . . ?
C14 C13 C18 C17 0.3(2) . . . . ?
N1 C13 C18 C17 -179.64(14) . . . . ?
C14 C13 C18 O2 -177.79(14) . . . . ?
N1 C13 C18 O2 2.3(2) . . . . ?
C17 C18 O2 C19 42.3(2) . . . . ?
C13 C18 O2 C19 -139.63(15) . . . . ?
C18 O2 C19 C20 -104.83(16) . . . . ?
C18 O2 C19 C24 77.91(17) . . . . ?
C24 C19 C20 C21 -2.0(2) . . . . ?
O2 C19 C20 C21 -179.20(14) . . . . ?
C19 C20 C21 C22 0.4(2) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C20 C19 C24 C23 2.7(2) . . . . ?
O2 C19 C24 C23 179.97(13) . . . . ?
C20 C19 C24 N2 178.00(14) . . . 2_656 ?
O2 C19 C24 N2 -4.8(2) . . . 2_656 ?
C22 C23 C24 C19 -1.9(2) . . . . ?
C22 C23 C24 N2 -177.11(14) . . . 2_656 ?

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
O1 H1O N1 0.93(2) 1.75(2) 2.6161(17) 153(2) .
C71 H71A O2 0.96 2.35 3.254(7) 155.9 2_656

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_struct2a
_database_code_depnum_ccdc_archive 'CCDC 1442777'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

_vrf_PLAT043_struct2a            
;
RESPONSE: The modelling of the disordered EtOAc throws up 
lots of small errors in the checkCIF. The most likely
composition is the one quoted - there may be a tiny 
difference from the composition of the crystallographic 
model. 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     L2H2.2(MeCOOEt)
_chemical_formula_moiety         'C48 H44 N4 O4, 2(C4 H8 O2)'
_chemical_formula_sum            'C56 H60 N4 O8'
_chemical_formula_weight         917.08

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.9034(15)
_cell_length_b                   11.5371(6)
_cell_length_c                   16.9261(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.003(6)
_cell_angle_gamma                90
_cell_volume                     4836.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.00(16)
_cell_measurement_reflns_used    4549
_cell_measurement_theta_min      3.6230
_cell_measurement_theta_max      28.6530

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.79905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120.00(16)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 15.9595
_diffrn_reflns_number            12476
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.714
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             4267
_reflns_number_gt                3777
_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       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_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)+74.4445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4267
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1170
_refine_ls_wR_factor_ref         0.2534
_refine_ls_wR_factor_gt          0.2513
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.222
_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
C1 C 0.4640(2) 0.4217(5) 0.1546(3) 0.0205(11) Uani 1 1 d . . . . .
C2 C 0.4132(2) 0.4308(5) 0.1836(3) 0.0212(11) Uani 1 1 d . . . . .
C3 C 0.3902(2) 0.5392(5) 0.1919(3) 0.0214(11) Uani 1 1 d . . . . .
H3 H 0.3566 0.5435 0.2110 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4153(2) 0.6415(5) 0.1730(3) 0.0225(12) Uani 1 1 d . . . . .
C5 C 0.4653(2) 0.6314(5) 0.1441(3) 0.0247(12) Uani 1 1 d . . . . .
H5 H 0.4831 0.6985 0.1308 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4899(2) 0.5246(5) 0.1342(3) 0.0229(12) Uani 1 1 d . . . . .
C7 C 0.3858(2) 0.3256(5) 0.2048(3) 0.0231(12) Uani 1 1 d . . . . .
H7 H 0.4063 0.2598 0.2186 0.028 Uiso 1 1 calc R U . . .
N2 N 0.33442(18) 0.3206(4) 0.2052(3) 0.0256(11) Uani 1 1 d . . . . .
C8 C 0.3895(2) 0.7597(5) 0.1849(4) 0.0321(14) Uani 1 1 d . . . . .
C9A C 0.3730(5) 0.8037(11) 0.0903(7) 0.031(3) Uani 0.479(10) 1 d . . P A 1
H9A1 H 0.4050 0.8079 0.0634 0.047 Uiso 0.479(10) 1 calc R U P A 1
H9A2 H 0.3564 0.8788 0.0903 0.047 Uiso 0.479(10) 1 calc R U P A 1
H9A3 H 0.3482 0.7494 0.0634 0.047 Uiso 0.479(10) 1 calc R U P A 1
C10A C 0.3402(5) 0.7553(11) 0.2214(9) 0.032(4) Uani 0.479(10) 1 d . . P A 1
H10A H 0.3168 0.6976 0.1954 0.048 Uiso 0.479(10) 1 calc R U P A 1
H10B H 0.3228 0.8296 0.2167 0.048 Uiso 0.479(10) 1 calc R U P A 1
H10C H 0.3480 0.7358 0.2765 0.048 Uiso 0.479(10) 1 calc R U P A 1
C11A C 0.4297(6) 0.8437(14) 0.2179(10) 0.035(4) Uani 0.479(10) 1 d . . P A 1
H11A H 0.4609 0.8395 0.1893 0.052 Uiso 0.479(10) 1 calc R U P A 1
H11B H 0.4398 0.8265 0.2729 0.052 Uiso 0.479(10) 1 calc R U P A 1
H11C H 0.4146 0.9203 0.2131 0.052 Uiso 0.479(10) 1 calc R U P A 1
C9B C 0.3328(4) 0.7691(11) 0.1448(7) 0.033(3) Uani 0.521(10) 1 d . . P A 2
H9B1 H 0.3131 0.7000 0.1546 0.050 Uiso 0.521(10) 1 calc R U P A 2
H9B2 H 0.3339 0.7785 0.0886 0.050 Uiso 0.521(10) 1 calc R U P A 2
H9B3 H 0.3153 0.8349 0.1655 0.050 Uiso 0.521(10) 1 calc R U P A 2
C10B C 0.3806(5) 0.7677(11) 0.2823(7) 0.035(3) Uani 0.521(10) 1 d . . P A 2
H10D H 0.3593 0.7031 0.2964 0.053 Uiso 0.521(10) 1 calc R U P A 2
H10E H 0.3623 0.8387 0.2924 0.053 Uiso 0.521(10) 1 calc R U P A 2
H10F H 0.4151 0.7660 0.3134 0.053 Uiso 0.521(10) 1 calc R U P A 2
C11B C 0.4226(5) 0.8637(11) 0.1724(10) 0.032(3) Uani 0.521(10) 1 d . . P A 2
H11D H 0.4583 0.8535 0.1990 0.048 Uiso 0.521(10) 1 calc R U P A 2
H11E H 0.4062 0.9307 0.1934 0.048 Uiso 0.521(10) 1 calc R U P A 2
H11F H 0.4248 0.8743 0.1165 0.048 Uiso 0.521(10) 1 calc R U P A 2
C12 C 0.5423(2) 0.5201(5) 0.1049(3) 0.0251(12) Uani 1 1 d . . . . .
H12 H 0.5590 0.5890 0.0928 0.030 Uiso 1 1 calc R U . . .
N1 N 0.56648(18) 0.4233(4) 0.0950(3) 0.0216(10) Uani 1 1 d . . . . .
C13 C 0.6187(2) 0.4230(5) 0.0677(3) 0.0221(12) Uani 1 1 d . . . . .
C14 C 0.6351(2) 0.5053(5) 0.0154(3) 0.0269(13) Uani 1 1 d . . . . .
H14 H 0.6115 0.5635 -0.0038 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6872(2) 0.5005(5) -0.0084(3) 0.0277(13) Uani 1 1 d . . . . .
H15 H 0.6981 0.5550 -0.0440 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7222(2) 0.4154(5) 0.0208(4) 0.0308(14) Uani 1 1 d . . . . .
H16 H 0.7573 0.4145 0.0067 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7060(2) 0.3310(5) 0.0712(3) 0.0265(12) Uani 1 1 d . . . . .
H17 H 0.7299 0.2733 0.0905 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6535(2) 0.3327(5) 0.0929(3) 0.0219(11) Uani 1 1 d . . . . .
C19 C 0.3293(2) 0.1811(5) 0.3135(3) 0.0242(12) Uani 1 1 d . . . . .
C20 C 0.3094(2) 0.0806(5) 0.3441(4) 0.0269(13) Uani 1 1 d . . . . .
H20 H 0.3214 0.0566 0.3953 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2712(2) 0.0158(5) 0.2970(4) 0.0310(14) Uani 1 1 d . . . . .
H21 H 0.2571 -0.0514 0.3170 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2544(2) 0.0518(5) 0.2209(4) 0.0299(13) Uani 1 1 d . . . . .
H22 H 0.2289 0.0083 0.1896 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2751(2) 0.1525(5) 0.1897(4) 0.0300(13) Uani 1 1 d . . . . .
H23 H 0.2633 0.1762 0.1383 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3136(2) 0.2173(5) 0.2362(3) 0.0235(12) Uani 1 1 d . . . . .
O1 O 0.48586(17) 0.3170(4) 0.1457(3) 0.0288(10) Uani 1 1 d . . . . .
O2 O 0.63314(15) 0.2480(3) 0.1394(2) 0.0251(9) Uani 1 1 d . . . . .
C81 C 0.4589(3) 1.0380(7) 0.3951(5) 0.0504(19) Uani 1 1 d . . . B 1
H81A H 0.4932 1.0234 0.3759 0.076 Uiso 1 1 calc R U . B 1
H81B H 0.4617 1.1045 0.4293 0.076 Uiso 1 1 calc R U . B 1
H81C H 0.4323 1.0522 0.3509 0.076 Uiso 1 1 calc R U . B 1
C82 C 0.4427(3) 0.9354(7) 0.4402(4) 0.0451(18) Uani 1 1 d . . . B 1
C83 C 0.3819(4) 0.8679(8) 0.5342(5) 0.064(2) Uani 1 1 d . . . B 1
H83A H 0.4086 0.8068 0.5435 0.077 Uiso 1 1 calc R U . B 1
H83B H 0.3738 0.8971 0.5853 0.077 Uiso 1 1 calc R U . B 1
C84 C 0.3330(3) 0.8211(7) 0.4909(5) 0.062(2) Uani 1 1 d . . . B 1
H84A H 0.3190 0.7598 0.5213 0.093 Uiso 1 1 calc R U . B 1
H84B H 0.3412 0.7912 0.4406 0.093 Uiso 1 1 calc R U . B 1
H84C H 0.3064 0.8814 0.4823 0.093 Uiso 1 1 calc R U . B 1
O81 O 0.4038(2) 0.9615(5) 0.4888(4) 0.0540(14) Uani 1 1 d . . . B 1
O82A O 0.4520(4) 0.8320(9) 0.4331(7) 0.053(3) Uani 0.65 1 d . . P B 1
O82B O 0.4813(8) 0.8628(18) 0.4454(13) 0.056(5) Uani 0.35 1 d . . P B 1
C91 C 0.401(2) 0.828(5) 0.491(3) 0.050(12) Uiso 0.15 1 d . . P C 2
C93 C 0.4106(19) 0.931(4) 0.441(2) 0.019(8) Uiso 0.15 1 d . . P C 2
C94 C 0.396(4) 0.940(10) 0.633(7) 0.14(4) Uiso 0.15 1 d . . P C 2
C97 C 0.430(6) 0.819(14) 0.575(9) 0.13(5) Uiso 0.1 1 d . . P C 2
H1O H 0.512(4) 0.335(9) 0.125(6) 0.09(4) Uiso 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
C1 O1 1.340(7) . ?
C1 C2 1.408(7) . ?
C1 C6 1.411(8) . ?
C2 C3 1.389(8) . ?
C2 C7 1.455(7) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(8) . ?
C4 C8 1.530(8) . ?
C5 C6 1.394(8) . ?
C5 H5 0.9300 . ?
C6 C12 1.445(7) . ?
C7 N2 1.281(7) . ?
C7 H7 0.9300 . ?
N2 C24 1.422(7) . ?
C8 C10A 1.431(13) . ?
C8 C11A 1.461(16) . ?
C8 C11B 1.484(14) . ?
C8 C9B 1.505(12) . ?
C8 C10B 1.689(13) . ?
C8 C9A 1.689(13) . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12 N1 1.288(7) . ?
C12 H12 0.9300 . ?
N1 C13 1.426(7) . ?
C13 C14 1.388(8) . ?
C13 C18 1.392(8) . ?
C14 C15 1.399(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(7) . ?
C17 H17 0.9300 . ?
C18 O2 1.384(6) . ?
C19 C20 1.382(8) . ?
C19 C24 1.389(8) . ?
C19 O2 1.397(7) 2_655 ?
C20 C21 1.393(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(8) . ?
C23 H23 0.9300 . ?
O1 H1O 0.79(10) . ?
O2 C19 1.397(7) 2_655 ?
C81 C82 1.487(11) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 O82A 1.223(12) . ?
C82 O82B 1.27(2) . ?
C82 O81 1.368(10) . ?
C83 C84 1.459(12) . ?
C83 O81 1.464(10) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O82A O82B 0.818(18) . ?
C91 C93 1.49(7) . ?
C91 C97 1.53(16) . ?
C94 C97 1.95(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.8(5) . . ?
O1 C1 C6 121.9(5) . . ?
C2 C1 C6 118.3(5) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 C7 121.2(5) . . ?
C1 C2 C7 119.0(5) . . ?
C4 C3 C2 122.9(5) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 116.8(5) . . ?
C3 C4 C8 121.5(5) . . ?
C5 C4 C8 121.7(5) . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C12 119.7(5) . . ?
C1 C6 C12 120.5(5) . . ?
N2 C7 C2 122.2(5) . . ?
N2 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C7 N2 C24 116.3(5) . . ?
C10A C8 C11A 116.2(10) . . ?
C11B C8 C9B 112.7(9) . . ?
C10A C8 C4 114.6(7) . . ?
C11A C8 C4 111.2(7) . . ?
C11B C8 C4 117.1(6) . . ?
C9B C8 C4 113.1(6) . . ?
C11B C8 C10B 103.1(9) . . ?
C9B C8 C10B 102.9(7) . . ?
C4 C8 C10B 106.1(6) . . ?
C10A C8 C9A 106.6(8) . . ?
C11A C8 C9A 104.6(9) . . ?
C4 C8 C9A 101.9(6) . . ?
C8 C9A H9A1 109.5 . . ?
C8 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8 C10A H10A 109.5 . . ?
C8 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8 C11A H11A 109.5 . . ?
C8 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8 C9B H9B1 109.5 . . ?
C8 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8 C10B H10D 109.5 . . ?
C8 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N1 C12 C6 121.8(5) . . ?
N1 C12 H12 119.1 . . ?
C6 C12 H12 119.1 . . ?
C12 N1 C13 119.9(5) . . ?
C14 C13 C18 119.5(5) . . ?
C14 C13 N1 123.0(5) . . ?
C18 C13 N1 117.5(5) . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
O2 C18 C13 116.8(5) . . ?
O2 C18 C17 123.3(5) . . ?
C13 C18 C17 119.9(5) . . ?
C20 C19 C24 121.9(5) . . ?
C20 C19 O2 119.6(5) . 2_655 ?
C24 C19 O2 118.5(5) . 2_655 ?
C19 C20 C21 119.0(6) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.1(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C19 C24 C23 118.6(5) . . ?
C19 C24 N2 121.5(5) . . ?
C23 C24 N2 119.8(5) . . ?
C1 O1 H1O 100(8) . . ?
C18 O2 C19 116.9(4) . 2_655 ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O82A C82 O82B 38.3(8) . . ?
O82A C82 O81 115.3(9) . . ?
O82B C82 O81 132.9(12) . . ?
O82A C82 C81 131.4(9) . . ?
O82B C82 C81 108.5(12) . . ?
O81 C82 C81 112.3(6) . . ?
C84 C83 O81 110.3(7) . . ?
C84 C83 H83A 109.6 . . ?
O81 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
O81 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?
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 . . ?
C82 O81 C83 118.6(6) . . ?
O82B O82A C82 74.0(19) . . ?
O82A O82B C82 67.7(18) . . ?
C93 C91 C97 119(7) . . ?
C91 C97 C94 103(10) . . ?

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
O1 C1 C2 C3 -179.3(5) . . . . ?
C6 C1 C2 C3 -0.6(8) . . . . ?
O1 C1 C2 C7 1.2(8) . . . . ?
C6 C1 C2 C7 179.9(5) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C7 C2 C3 C4 179.4(5) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C2 C3 C4 C8 -178.4(5) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C8 C4 C5 C6 178.8(5) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C4 C5 C6 C12 -179.1(5) . . . . ?
O1 C1 C6 C5 179.6(5) . . . . ?
C2 C1 C6 C5 0.9(8) . . . . ?
O1 C1 C6 C12 -1.9(8) . . . . ?
C2 C1 C6 C12 179.4(5) . . . . ?
C3 C2 C7 N2 24.9(8) . . . . ?
C1 C2 C7 N2 -155.6(5) . . . . ?
C2 C7 N2 C24 -172.7(5) . . . . ?
C3 C4 C8 C10A 3.9(10) . . . . ?
C5 C4 C8 C10A -175.0(8) . . . . ?
C3 C4 C8 C11A 138.3(9) . . . . ?
C5 C4 C8 C11A -40.6(11) . . . . ?
C3 C4 C8 C11B 172.6(9) . . . . ?
C5 C4 C8 C11B -6.3(11) . . . . ?
C3 C4 C8 C9B -53.9(9) . . . . ?
C5 C4 C8 C9B 127.3(8) . . . . ?
C3 C4 C8 C10B 58.2(8) . . . . ?
C5 C4 C8 C10B -120.7(7) . . . . ?
C3 C4 C8 C9A -110.7(7) . . . . ?
C5 C4 C8 C9A 70.4(8) . . . . ?
C5 C6 C12 N1 179.9(5) . . . . ?
C1 C6 C12 N1 1.4(8) . . . . ?
C6 C12 N1 C13 -178.6(5) . . . . ?
C12 N1 C13 C14 -33.1(8) . . . . ?
C12 N1 C13 C18 149.6(5) . . . . ?
C18 C13 C14 C15 -3.3(8) . . . . ?
N1 C13 C14 C15 179.4(5) . . . . ?
C13 C14 C15 C16 -0.9(9) . . . . ?
C14 C15 C16 C17 2.7(9) . . . . ?
C15 C16 C17 C18 -0.4(9) . . . . ?
C14 C13 C18 O2 -174.5(5) . . . . ?
N1 C13 C18 O2 3.0(7) . . . . ?
C14 C13 C18 C17 5.6(8) . . . . ?
N1 C13 C18 C17 -176.9(5) . . . . ?
C16 C17 C18 O2 176.3(5) . . . . ?
C16 C17 C18 C13 -3.8(8) . . . . ?
C24 C19 C20 C21 -2.3(8) . . . . ?
O2 C19 C20 C21 178.8(5) 2_655 . . . ?
C19 C20 C21 C22 0.9(8) . . . . ?
C20 C21 C22 C23 0.0(9) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C20 C19 C24 C23 2.7(8) . . . . ?
O2 C19 C24 C23 -178.4(5) 2_655 . . . ?
C20 C19 C24 N2 -179.7(5) . . . . ?
O2 C19 C24 N2 -0.8(8) 2_655 . . . ?
C22 C23 C24 C19 -1.7(8) . . . . ?
C22 C23 C24 N2 -179.4(5) . . . . ?
C7 N2 C24 C19 58.9(7) . . . . ?
C7 N2 C24 C23 -123.6(6) . . . . ?
C13 C18 O2 C19 -158.8(5) . . . 2_655 ?
C17 C18 O2 C19 21.1(7) . . . 2_655 ?
O82A C82 O81 C83 7.0(12) . . . . ?
O82B C82 O81 C83 -34.7(18) . . . . ?
C81 C82 O81 C83 177.1(7) . . . . ?
C84 C83 O81 C82 -94.0(9) . . . . ?
O81 C82 O82A O82B -128(2) . . . . ?
C81 C82 O82A O82B 64(2) . . . . ?
O81 C82 O82B O82A 76(2) . . . . ?
C81 C82 O82B O82A -134.6(18) . . . . ?
C93 C91 C97 C94 70(10) . . . . ?

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
C81 H81B O82B 0.96 2.45 3.16(2) 130.0 5_676
O1 H1O N1 0.79(10) 1.82(10) 2.575(6) 160(11) .

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_yxqb
_database_code_depnum_ccdc_archive 'CCDC 1442778'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-06-20 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_structural     'L2H2, 2(toluene) '
_chemical_formula_moiety         'C48 H44 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C62 H60 N4 O4'
_chemical_formula_weight         925.14

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'

_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                   13.8127(5)
_cell_length_b                   16.8060(6)
_cell_length_c                   22.5196(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.428(4)
_cell_angle_gamma                90
_cell_volume                     5039.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130.01(10)
_cell_measurement_reflns_used    5482
_cell_measurement_theta_min      3.7090
_cell_measurement_theta_max      26.3010

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.70863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      130.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 15.9595
_diffrn_reflns_number            27782
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.362
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             8856
_reflns_number_gt                6118
_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       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'

_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)+(0.0677P)²+0.8423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8856
_refine_ls_number_parameters     654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
O1 O 0.57883(12) 0.48085(9) 0.77508(8) 0.0274(4) Uani 1 1 d . . . . .
C1 C 0.53314(16) 0.41381(13) 0.74831(10) 0.0225(5) Uani 1 1 d . . . . .
C2 C 0.44255(16) 0.42047(13) 0.70233(10) 0.0207(5) Uani 1 1 d . . . . .
C3 C 0.39514(16) 0.35141(13) 0.67458(10) 0.0225(5) Uani 1 1 d . . . . .
H3 H 0.3340 0.3563 0.6450 0.027 Uiso 1 1 calc R U . . .
C4 C 0.43498(16) 0.27531(13) 0.68910(10) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.52573(17) 0.27122(14) 0.73423(10) 0.0243(5) Uani 1 1 d . . . . .
H5 H 0.5550 0.2215 0.7447 0.029 Uiso 1 1 calc R U . . .
C6 C 0.57501(16) 0.33801(13) 0.76450(10) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.40207(16) 0.49969(14) 0.68226(10) 0.0237(5) Uani 1 1 d . . . . .
H7 H 0.4331 0.5440 0.7039 0.028 Uiso 1 1 calc R U . . .
N2 N 0.32598(13) 0.51011(11) 0.63632(8) 0.0225(4) Uani 1 1 d . . . . .
C8 C 0.38109(17) 0.20041(14) 0.65904(11) 0.0260(6) Uani 1 1 d . . . . .
C9 C 0.4543(2) 0.14051(19) 0.64511(17) 0.0451(10) Uani 0.855(4) 1 d . . P A 1
H9A H 0.4887 0.1639 0.6176 0.068 Uiso 0.855(4) 1 calc R U P A 1
H9B H 0.4183 0.0942 0.6262 0.068 Uiso 0.855(4) 1 calc R U P A 1
H9C H 0.5023 0.1255 0.6827 0.068 Uiso 0.855(4) 1 calc R U P A 1
C10 C 0.3025(2) 0.21947(17) 0.59753(13) 0.0343(9) Uani 0.855(4) 1 d . . P A 1
H10A H 0.2549 0.2574 0.6048 0.051 Uiso 0.855(4) 1 calc R U P A 1
H10B H 0.2681 0.1715 0.5808 0.051 Uiso 0.855(4) 1 calc R U P A 1
H10C H 0.3358 0.2413 0.5689 0.051 Uiso 0.855(4) 1 calc R U P A 1
C11 C 0.3250(2) 0.16519(18) 0.70277(14) 0.0391(9) Uani 0.855(4) 1 d . . P A 1
H11A H 0.2792 0.2040 0.7109 0.059 Uiso 0.855(4) 1 calc R U P A 1
H11B H 0.3723 0.1504 0.7407 0.059 Uiso 0.855(4) 1 calc R U P A 1
H11C H 0.2883 0.1190 0.6842 0.059 Uiso 0.855(4) 1 calc R U P A 1
C9A C 0.2730(16) 0.2031(13) 0.6514(10) 0.055(7) Uiso 0.145(4) 1 d . . P A 2
H9A1 H 0.2430 0.1547 0.6323 0.083 Uiso 0.145(4) 1 calc R U P A 2
H9A2 H 0.2449 0.2475 0.6258 0.083 Uiso 0.145(4) 1 calc R U P A 2
H9A3 H 0.2599 0.2088 0.6909 0.083 Uiso 0.145(4) 1 calc R U P A 2
C10A C 0.4225(17) 0.1202(13) 0.7037(10) 0.056(6) Uiso 0.145(4) 1 d . . P A 2
H10D H 0.4938 0.1152 0.7104 0.084 Uiso 0.145(4) 1 calc R U P A 2
H10E H 0.3901 0.0732 0.6835 0.084 Uiso 0.145(4) 1 calc R U P A 2
H10F H 0.4071 0.1264 0.7426 0.084 Uiso 0.145(4) 1 calc R U P A 2
C11A C 0.4166(17) 0.1857(14) 0.6000(10) 0.057(7) Uiso 0.145(4) 1 d . . P A 2
H11D H 0.4887 0.1851 0.6105 0.085 Uiso 0.145(4) 1 calc R U P A 2
H11E H 0.3919 0.2274 0.5708 0.085 Uiso 0.145(4) 1 calc R U P A 2
H11F H 0.3913 0.1354 0.5823 0.085 Uiso 0.145(4) 1 calc R U P A 2
C12 C 0.67166(17) 0.32866(14) 0.80978(10) 0.0242(5) Uani 1 1 d . . . . .
H12 H 0.6986 0.2780 0.8187 0.029 Uiso 1 1 calc R U . . .
N1 N 0.72038(14) 0.38885(11) 0.83759(8) 0.0234(5) Uani 1 1 d . . . . .
C13 C 0.81507(16) 0.37856(13) 0.88048(10) 0.0227(5) Uani 1 1 d . . . . .
C14 C 0.84026(18) 0.31354(14) 0.91990(11) 0.0285(6) Uani 1 1 d . . . . .
H14 H 0.7936 0.2733 0.9187 0.034 Uiso 1 1 calc R U . . .
C15 C 0.93462(18) 0.30860(15) 0.96080(11) 0.0333(6) Uani 1 1 d . . . . .
H15 H 0.9515 0.2646 0.9865 0.040 Uiso 1 1 calc R U . . .
C16 C 1.00388(19) 0.36872(15) 0.96364(12) 0.0390(7) Uani 1 1 d . . . . .
H16 H 1.0671 0.3652 0.9913 0.047 Uiso 1 1 calc R U . . .
C17 C 0.97936(18) 0.43409(15) 0.92535(12) 0.0347(7) Uani 1 1 d . . . . .
H17 H 1.0259 0.4746 0.9273 0.042 Uiso 1 1 calc R U . . .
C18 C 0.88542(17) 0.43903(14) 0.88419(11) 0.0261(6) Uani 1 1 d . . . . .
O2 O 0.86294(12) 0.50269(9) 0.84329(7) 0.0288(4) Uani 1 1 d . . . . .
C19 C 0.80412(17) 0.56295(13) 0.85782(11) 0.0245(6) Uani 1 1 d . . . . .
C20 C 0.78335(18) 0.56869(14) 0.91427(11) 0.0297(6) Uani 1 1 d . . . . .
H20 H 0.8083 0.5308 0.9446 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7254(2) 0.63091(15) 0.92574(12) 0.0359(7) Uani 1 1 d . . . . .
H21 H 0.7112 0.6346 0.9638 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6886(2) 0.68743(15) 0.88126(12) 0.0372(7) Uani 1 1 d . . . . .
H22 H 0.6508 0.7298 0.8893 0.045 Uiso 1 1 calc R U . . .
C23 C 0.70853(19) 0.68057(15) 0.82426(11) 0.0329(6) Uani 1 1 d . . . . .
H23 H 0.6829 0.7185 0.7941 0.039 Uiso 1 1 calc R U . . .
C24 C 0.76569(17) 0.61845(14) 0.81123(11) 0.0256(6) Uani 1 1 d . . . . .
N4 N 0.78732(14) 0.61295(11) 0.75300(9) 0.0261(5) Uani 1 1 d . . . . .
O3 O 0.54302(12) 0.59322(10) 0.60682(8) 0.0295(4) Uani 1 1 d . . . . .
C25 C 0.63215(17) 0.60187(13) 0.59380(10) 0.0225(5) Uani 1 1 d . . . . .
C26 C 0.71980(16) 0.60727(13) 0.64265(10) 0.0216(5) Uani 1 1 d . . . . .
C27 C 0.81187(17) 0.61661(13) 0.62922(11) 0.0236(5) Uani 1 1 d . . . . .
H27 H 0.8695 0.6204 0.6617 0.028 Uiso 1 1 calc R U . . .
C28 C 0.82156(17) 0.62052(13) 0.56930(11) 0.0254(6) Uani 1 1 d . . . . .
C29 C 0.73368(17) 0.61360(13) 0.52187(11) 0.0255(5) Uani 1 1 d . . . . .
H29 H 0.7381 0.6149 0.4814 0.031 Uiso 1 1 calc R U . . .
C30 C 0.63952(16) 0.60488(13) 0.53253(10) 0.0222(5) Uani 1 1 d . . . . .
C31 C 0.71167(17) 0.60561(13) 0.70611(10) 0.0234(5) Uani 1 1 d . . . . .
H31 H 0.6485 0.5989 0.7127 0.028 Uiso 1 1 calc R U . . .
C32 C 0.92399(18) 0.63512(16) 0.55729(12) 0.0357(6) Uani 1 1 d . . . . .
C33 C 1.0063(2) 0.5873(2) 0.60022(14) 0.0537(8) Uani 1 1 d . . . . .
H33A H 0.9913 0.5316 0.5944 0.081 Uiso 1 1 calc R U . . .
H33B H 1.0104 0.6016 0.6421 0.081 Uiso 1 1 calc R U . . .
H33C H 1.0692 0.5983 0.5914 0.081 Uiso 1 1 calc R U . . .
C34 C 0.9472(3) 0.7227(2) 0.5664(3) 0.150(3) Uani 1 1 d . . . . .
H34A H 0.8949 0.7529 0.5391 0.225 Uiso 1 1 calc R U . . .
H34B H 1.0102 0.7338 0.5576 0.225 Uiso 1 1 calc R U . . .
H34C H 0.9514 0.7370 0.6082 0.225 Uiso 1 1 calc R U . . .
C35 C 0.9232(3) 0.6105(3) 0.49229(15) 0.116(2) Uani 1 1 d . . . . .
H35A H 0.9084 0.5548 0.4869 0.174 Uiso 1 1 calc R U . . .
H35B H 0.9879 0.6209 0.4856 0.174 Uiso 1 1 calc R U . . .
H35C H 0.8729 0.6404 0.4632 0.174 Uiso 1 1 calc R U . . .
C36 C 0.55064(17) 0.59972(13) 0.48092(11) 0.0248(5) Uani 1 1 d . . . . .
H36 H 0.5572 0.5951 0.4410 0.030 Uiso 1 1 calc R U . . .
N3 N 0.46314(14) 0.60151(11) 0.49020(8) 0.0249(5) Uani 1 1 d . . . . .
C37 C 0.37297(17) 0.59983(13) 0.44207(10) 0.0234(5) Uani 1 1 d . . . . .
C38 C 0.36466(18) 0.61517(14) 0.38010(11) 0.0284(6) Uani 1 1 d . . . . .
H38 H 0.4216 0.6276 0.3674 0.034 Uiso 1 1 calc R U . . .
C39 C 0.27193(18) 0.61198(14) 0.33759(11) 0.0296(6) Uani 1 1 d . . . . .
H39 H 0.2673 0.6209 0.2962 0.036 Uiso 1 1 calc R U . . .
C40 C 0.18606(18) 0.59572(14) 0.35561(11) 0.0292(6) Uani 1 1 d . . . . .
H40 H 0.1239 0.5943 0.3266 0.035 Uiso 1 1 calc R U . . .
C41 C 0.19297(17) 0.58161(14) 0.41698(11) 0.0271(6) Uani 1 1 d . . . . .
H41 H 0.1354 0.5713 0.4296 0.033 Uiso 1 1 calc R U . . .
C42 C 0.28574(17) 0.58286(13) 0.45956(10) 0.0227(5) Uani 1 1 d . . . . .
O4 O 0.29490(12) 0.56044(9) 0.52031(7) 0.0265(4) Uani 1 1 d . . . . .
C43 C 0.27648(16) 0.61584(13) 0.56108(11) 0.0225(5) Uani 1 1 d . . . . .
C44 C 0.24618(17) 0.69309(14) 0.54511(11) 0.0279(6) Uani 1 1 d . . . . .
H44 H 0.2369 0.7105 0.5048 0.033 Uiso 1 1 calc R U . . .
C45 C 0.22976(19) 0.74440(15) 0.58937(12) 0.0338(6) Uani 1 1 d . . . . .
H45 H 0.2085 0.7962 0.5785 0.041 Uiso 1 1 calc R U . . .
C46 C 0.24453(18) 0.71983(15) 0.64940(11) 0.0322(6) Uani 1 1 d . . . . .
H46 H 0.2329 0.7546 0.6789 0.039 Uiso 1 1 calc R U . . .
C47 C 0.27695(17) 0.64246(14) 0.66560(11) 0.0274(6) Uani 1 1 d . . . . .
H47 H 0.2874 0.6258 0.7062 0.033 Uiso 1 1 calc R U . . .
C48 C 0.29394(16) 0.58984(13) 0.62180(10) 0.0219(5) Uani 1 1 d . . . . .
C51 C 0.03378(18) 0.31010(17) 0.76540(12) 0.0364(7) Uani 1 1 d . . . . .
C52 C 0.0572(2) 0.39064(18) 0.77253(13) 0.0450(7) Uani 1 1 d . . . . .
H52 H 0.0472 0.4178 0.8064 0.054 Uiso 1 1 calc R U . . .
C53 C 0.0951(2) 0.4310(2) 0.73017(15) 0.0533(9) Uani 1 1 d . . . . .
H53 H 0.1118 0.4845 0.7362 0.064 Uiso 1 1 calc R U . . .
C54 C 0.1084(2) 0.3922(2) 0.67916(15) 0.0542(9) Uani 1 1 d . . . . .
H54 H 0.1339 0.4193 0.6506 0.065 Uiso 1 1 calc R U . . .
C55 C 0.0834(2) 0.3132(2) 0.67071(14) 0.0526(8) Uani 1 1 d . . . . .
H55 H 0.0906 0.2869 0.6358 0.063 Uiso 1 1 calc R U . . .
C56 C 0.0476(2) 0.27253(18) 0.71393(13) 0.0426(7) Uani 1 1 d . . . . .
H56 H 0.0325 0.2187 0.7081 0.051 Uiso 1 1 calc R U . . .
C57 C -0.0044(2) 0.26605(18) 0.81289(13) 0.0482(8) Uani 1 1 d . . . . .
H57A H -0.0054 0.2100 0.8046 0.072 Uiso 1 1 calc R U . . .
H57B H -0.0711 0.2838 0.8112 0.072 Uiso 1 1 calc R U . . .
H57C H 0.0391 0.2763 0.8531 0.072 Uiso 1 1 calc R U . . .
C61 C 0.3720(3) 0.54608(18) 0.96166(15) 0.0510(8) Uani 1 1 d . . . . .
C62 C 0.4393(3) 0.5744(2) 0.93269(17) 0.0641(10) Uani 1 1 d . . . . .
H62 H 0.4857 0.6126 0.9521 0.077 Uiso 1 1 calc R U . . .
C63 C 0.4401(3) 0.5477(2) 0.87533(19) 0.0710(11) Uani 1 1 d . . . . .
H63 H 0.4873 0.5679 0.8566 0.085 Uiso 1 1 calc R U . . .
C64 C 0.3724(3) 0.4915(2) 0.84506(16) 0.0659(10) Uani 1 1 d . . . . .
H64 H 0.3743 0.4732 0.8064 0.079 Uiso 1 1 calc R U . . .
C65 C 0.3017(3) 0.46260(19) 0.87274(15) 0.0588(9) Uani 1 1 d . . . . .
H65 H 0.2546 0.4251 0.8530 0.071 Uiso 1 1 calc R U . . .
C66 C 0.3028(2) 0.49128(19) 0.93155(15) 0.0536(9) Uani 1 1 d . . . . .
H66 H 0.2552 0.4725 0.9506 0.064 Uiso 1 1 calc R U . . .
C67 C 0.3769(3) 0.5750(2) 1.02641(18) 0.0813(12) Uani 1 1 d . . . . .
H67A H 0.3736 0.5302 1.0523 0.122 Uiso 1 1 calc R U . . .
H67B H 0.3214 0.6100 1.0250 0.122 Uiso 1 1 calc R U . . .
H67C H 0.4388 0.6031 1.0428 0.122 Uiso 1 1 calc R U . . .
H3O H 0.493(2) 0.5951(18) 0.5666(15) 0.070(10) Uiso 1 1 d . . . . .
H1O H 0.637(2) 0.4642(16) 0.8041(13) 0.051(8) Uiso 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
O1 C1 1.352(3) . ?
O1 H1O 0.93(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.468(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(3) . ?
C4 C8 1.526(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9300 . ?
C6 C12 1.457(3) . ?
C7 N2 1.276(3) . ?
C7 H7 0.9300 . ?
N2 C48 1.422(3) . ?
C8 C9A 1.46(2) . ?
C8 C9 1.518(4) . ?
C8 C11 1.525(4) . ?
C8 C10 1.549(3) . ?
C8 C11A 1.55(2) . ?
C8 C10A 1.69(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12 N1 1.282(3) . ?
C12 H12 0.9300 . ?
N1 C13 1.415(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.393(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 O2 1.392(3) . ?
O2 C19 1.391(3) . ?
C19 C20 1.379(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 N4 1.423(3) . ?
N4 C31 1.279(3) . ?
O3 C25 1.347(3) . ?
O3 H3O 0.98(3) . ?
C25 C26 1.406(3) . ?
C25 C30 1.411(3) . ?
C26 C27 1.392(3) . ?
C26 C31 1.463(3) . ?
C27 C28 1.393(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(3) . ?
C28 C32 1.529(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9300 . ?
C30 C36 1.451(3) . ?
C31 H31 0.9300 . ?
C32 C34 1.508(4) . ?
C32 C33 1.513(4) . ?
C32 C35 1.518(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N3 1.281(3) . ?
C36 H36 0.9300 . ?
N3 C37 1.417(3) . ?
C37 C42 1.393(3) . ?
C37 C38 1.394(3) . ?
C38 C39 1.381(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.381(3) . ?
C41 H41 0.9300 . ?
C42 O4 1.392(3) . ?
O4 C43 1.378(3) . ?
C43 C44 1.382(3) . ?
C43 C48 1.394(3) . ?
C44 C45 1.382(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.392(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.390(3) . ?
C47 H47 0.9300 . ?
C51 C56 1.377(4) . ?
C51 C52 1.391(4) . ?
C51 C57 1.506(4) . ?
C52 C53 1.382(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.372(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C61 C62 1.356(5) . ?
C61 C66 1.370(4) . ?
C61 C67 1.521(5) . ?
C62 C63 1.371(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.375(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.379(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.406(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?

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 O1 H1O 105.9(17) . . ?
O1 C1 C2 118.8(2) . . ?
O1 C1 C6 121.87(19) . . ?
C2 C1 C6 119.3(2) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C7 121.41(19) . . ?
C1 C2 C7 119.5(2) . . ?
C2 C3 C4 123.2(2) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 116.1(2) . . ?
C5 C4 C8 121.5(2) . . ?
C3 C4 C8 122.44(19) . . ?
C4 C5 C6 123.1(2) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 119.29(19) . . ?
C5 C6 C12 119.5(2) . . ?
C1 C6 C12 121.1(2) . . ?
N2 C7 C2 122.6(2) . . ?
N2 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C7 N2 C48 117.05(19) . . ?
C9 C8 C11 110.9(2) . . ?
C9A C8 C4 113.0(9) . . ?
C9 C8 C4 111.4(2) . . ?
C11 C8 C4 107.8(2) . . ?
C9 C8 C10 107.4(2) . . ?
C11 C8 C10 107.6(2) . . ?
C4 C8 C10 111.66(19) . . ?
C9A C8 C11A 116.8(12) . . ?
C4 C8 C11A 106.4(9) . . ?
C9A C8 C10A 105.6(12) . . ?
C4 C8 C10A 110.3(8) . . ?
C11A C8 C10A 104.4(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9A H9A1 109.5 . . ?
C8 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8 C11A H11D 109.5 . . ?
C8 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C8 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N1 C12 C6 121.4(2) . . ?
N1 C12 H12 119.3 . . ?
C6 C12 H12 119.3 . . ?
C12 N1 C13 120.45(19) . . ?
C14 C13 C18 118.8(2) . . ?
C14 C13 N1 124.1(2) . . ?
C18 C13 N1 117.1(2) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 O2 119.6(2) . . ?
C17 C18 C13 120.8(2) . . ?
O2 C18 C13 119.46(19) . . ?
C19 O2 C18 116.45(19) . . ?
C20 C19 O2 123.1(2) . . ?
C20 C19 C24 121.0(2) . . ?
O2 C19 C24 116.0(2) . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 117.8(2) . . ?
C23 C24 N4 121.0(2) . . ?
C19 C24 N4 121.1(2) . . ?
C31 N4 C24 116.2(2) . . ?
C25 O3 H3O 105.0(19) . . ?
O3 C25 C26 118.9(2) . . ?
O3 C25 C30 121.63(19) . . ?
C26 C25 C30 119.5(2) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 C31 121.8(2) . . ?
C25 C26 C31 119.3(2) . . ?
C26 C27 C28 123.0(2) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 116.8(2) . . ?
C29 C28 C32 122.5(2) . . ?
C27 C28 C32 120.7(2) . . ?
C30 C29 C28 122.7(2) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C25 119.1(2) . . ?
C29 C30 C36 119.9(2) . . ?
C25 C30 C36 121.0(2) . . ?
N4 C31 C26 123.1(2) . . ?
N4 C31 H31 118.4 . . ?
C26 C31 H31 118.4 . . ?
C34 C32 C33 109.6(3) . . ?
C34 C32 C35 110.0(4) . . ?
C33 C32 C35 106.4(3) . . ?
C34 C32 C28 107.8(2) . . ?
C33 C32 C28 112.0(2) . . ?
C35 C32 C28 110.9(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C30 120.1(2) . . ?
N3 C36 H36 119.9 . . ?
C30 C36 H36 119.9 . . ?
C36 N3 C37 123.4(2) . . ?
C42 C37 C38 118.3(2) . . ?
C42 C37 N3 116.0(2) . . ?
C38 C37 N3 125.7(2) . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 O4 120.2(2) . . ?
C41 C42 C37 121.3(2) . . ?
O4 C42 C37 118.30(19) . . ?
C43 O4 C42 119.16(17) . . ?
O4 C43 C44 123.9(2) . . ?
O4 C43 C48 115.30(19) . . ?
C44 C43 C48 120.7(2) . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 120.8(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 119.4(2) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.8(2) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 118.6(2) . . ?
C47 C48 N2 122.5(2) . . ?
C43 C48 N2 118.9(2) . . ?
C56 C51 C52 117.6(3) . . ?
C56 C51 C57 121.7(3) . . ?
C52 C51 C57 120.7(3) . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 121.4(3) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 118.4(3) . . ?
C62 C61 C67 119.2(3) . . ?
C66 C61 C67 122.5(3) . . ?
C61 C62 C63 121.1(4) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C64 121.1(4) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C65 119.2(3) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C64 C65 C66 118.3(3) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 H65 120.9 . . ?
C61 C66 C65 121.9(3) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

loop_
_geom_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
O1 C1 C2 C3 180.0(2) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
O1 C1 C2 C7 3.0(3) . . . . ?
C6 C1 C2 C7 -175.8(2) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C7 C2 C3 C4 175.1(2) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C8 178.9(2) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C8 C4 C5 C6 -177.3(2) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C4 C5 C6 C12 -177.9(2) . . . . ?
O1 C1 C6 C5 -178.4(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
O1 C1 C6 C12 -1.9(3) . . . . ?
C2 C1 C6 C12 176.8(2) . . . . ?
C3 C2 C7 N2 -4.6(4) . . . . ?
C1 C2 C7 N2 172.3(2) . . . . ?
C2 C7 N2 C48 179.7(2) . . . . ?
C5 C4 C8 C9A 137.7(10) . . . . ?
C3 C4 C8 C9A -40.2(10) . . . . ?
C5 C4 C8 C9 -41.6(3) . . . . ?
C3 C4 C8 C9 140.5(3) . . . . ?
C5 C4 C8 C11 80.3(3) . . . . ?
C3 C4 C8 C11 -97.6(3) . . . . ?
C5 C4 C8 C10 -161.7(2) . . . . ?
C3 C4 C8 C10 20.3(3) . . . . ?
C5 C4 C8 C11A -92.9(9) . . . . ?
C3 C4 C8 C11A 89.2(9) . . . . ?
C5 C4 C8 C10A 19.8(9) . . . . ?
C3 C4 C8 C10A -158.2(9) . . . . ?
C5 C6 C12 N1 178.4(2) . . . . ?
C1 C6 C12 N1 2.0(4) . . . . ?
C6 C12 N1 C13 -178.7(2) . . . . ?
C12 N1 C13 C14 -35.4(3) . . . . ?
C12 N1 C13 C18 146.7(2) . . . . ?
C18 C13 C14 C15 -1.6(4) . . . . ?
N1 C13 C14 C15 -179.5(2) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 O2 -176.4(2) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C14 C13 C18 C17 1.3(4) . . . . ?
N1 C13 C18 C17 179.3(2) . . . . ?
C14 C13 C18 O2 177.2(2) . . . . ?
N1 C13 C18 O2 -4.8(3) . . . . ?
C17 C18 O2 C19 -102.5(3) . . . . ?
C13 C18 O2 C19 81.5(3) . . . . ?
C18 O2 C19 C20 11.6(3) . . . . ?
C18 O2 C19 C24 -168.00(19) . . . . ?
O2 C19 C20 C21 179.1(2) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C19 -0.8(4) . . . . ?
C22 C23 C24 N4 -178.7(2) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
O2 C19 C24 C23 -178.6(2) . . . . ?
C20 C19 C24 N4 179.7(2) . . . . ?
O2 C19 C24 N4 -0.7(3) . . . . ?
C23 C24 N4 C31 -61.6(3) . . . . ?
C19 C24 N4 C31 120.6(2) . . . . ?
O3 C25 C26 C27 -179.7(2) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
O3 C25 C26 C31 -1.7(3) . . . . ?
C30 C25 C26 C31 178.88(19) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C31 C26 C27 C28 -178.2(2) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C26 C27 C28 C32 176.8(2) . . . . ?
C27 C28 C29 C30 1.4(3) . . . . ?
C32 C28 C29 C30 -176.2(2) . . . . ?
C28 C29 C30 C25 -0.8(3) . . . . ?
C28 C29 C30 C36 178.7(2) . . . . ?
O3 C25 C30 C29 -179.8(2) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
O3 C25 C30 C36 0.8(3) . . . . ?
C26 C25 C30 C36 -179.8(2) . . . . ?
C24 N4 C31 C26 173.6(2) . . . . ?
C27 C26 C31 N4 0.4(3) . . . . ?
C25 C26 C31 N4 -177.5(2) . . . . ?
C29 C28 C32 C34 99.4(4) . . . . ?
C27 C28 C32 C34 -78.0(4) . . . . ?
C29 C28 C32 C33 -139.9(3) . . . . ?
C27 C28 C32 C33 42.6(3) . . . . ?
C29 C28 C32 C35 -21.1(4) . . . . ?
C27 C28 C32 C35 161.4(3) . . . . ?
C29 C30 C36 N3 -171.4(2) . . . . ?
C25 C30 C36 N3 8.0(3) . . . . ?
C30 C36 N3 C37 177.5(2) . . . . ?
C36 N3 C37 C42 165.0(2) . . . . ?
C36 N3 C37 C38 -16.4(3) . . . . ?
C42 C37 C38 C39 -1.1(3) . . . . ?
N3 C37 C38 C39 -179.7(2) . . . . ?
C37 C38 C39 C40 1.7(4) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C39 C40 C41 C42 -0.9(3) . . . . ?
C40 C41 C42 O4 -173.1(2) . . . . ?
C40 C41 C42 C37 1.4(3) . . . . ?
C38 C37 C42 C41 -0.4(3) . . . . ?
N3 C37 C42 C41 178.3(2) . . . . ?
C38 C37 C42 O4 174.2(2) . . . . ?
N3 C37 C42 O4 -7.1(3) . . . . ?
C41 C42 O4 C43 -84.4(3) . . . . ?
C37 C42 O4 C43 100.9(2) . . . . ?
C42 O4 C43 C44 1.9(3) . . . . ?
C42 O4 C43 C48 -175.86(18) . . . . ?
O4 C43 C44 C45 -179.9(2) . . . . ?
C48 C43 C44 C45 -2.2(3) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 C45 C46 C47 0.4(4) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C46 C47 C48 C43 -0.9(3) . . . . ?
C46 C47 C48 N2 -179.3(2) . . . . ?
O4 C43 C48 C47 -179.96(19) . . . . ?
C44 C43 C48 C47 2.2(3) . . . . ?
O4 C43 C48 N2 -1.5(3) . . . . ?
C44 C43 C48 N2 -179.4(2) . . . . ?
C7 N2 C48 C47 -50.8(3) . . . . ?
C7 N2 C48 C43 130.8(2) . . . . ?
C56 C51 C52 C53 -1.4(4) . . . . ?
C57 C51 C52 C53 178.0(3) . . . . ?
C51 C52 C53 C54 1.4(4) . . . . ?
C52 C53 C54 C55 0.1(4) . . . . ?
C53 C54 C55 C56 -1.5(4) . . . . ?
C52 C51 C56 C55 0.0(4) . . . . ?
C57 C51 C56 C55 -179.5(2) . . . . ?
C54 C55 C56 C51 1.5(4) . . . . ?
C66 C61 C62 C63 -1.6(5) . . . . ?
C67 C61 C62 C63 177.4(3) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
C62 C63 C64 C65 0.9(5) . . . . ?
C63 C64 C65 C66 -0.9(5) . . . . ?
C62 C61 C66 C65 1.7(4) . . . . ?
C67 C61 C66 C65 -177.3(3) . . . . ?
C64 C65 C66 C61 -0.4(4) . . . . ?

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
O3 H3O N3 0.98(3) 1.66(3) 2.567(2) 151(3) .
O1 H1O N1 0.93(3) 1.74(3) 2.594(2) 150(3) .

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1463685'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

_vrf_PLAT220_shelx               
;
RESPONSE: The carbon atoms of the ethyl ligands attached to the 
aluminium display  much larger displacement parameters than those 
of the rigid macrocyle. This is entirely expected on chemical 
grounds.
;


_vrf_PLAT222_shelx               
;
RESPONSE: The hydrogen atoms of the ethyl ligands attached to the 
aluminium display  much larger displacement parameters than those 
of the rigid macrocyle. This is entirely expected on chemical 
grounds.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C54 H58 Al2 N4 O2'
_chemical_formula_sum            'C54 H58 Al2 N4 O2'
_chemical_formula_weight         849.00

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'
O O 0.0106 0.0060 '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                   9.7916(5)
_cell_length_b                   11.2215(4)
_cell_length_c                   11.7840(6)
_cell_angle_alpha                84.624(4)
_cell_angle_beta                 66.196(5)
_cell_angle_gamma                84.347(4)
_cell_volume                     1176.81(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    3237
_cell_measurement_theta_min      3.486
_cell_measurement_theta_max      27.772

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90647
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            9795
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4806
_reflns_number_gt                3428
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_structure_solution    SHELXS-2014
_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)+(0.0626P)²+0.1533P] 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         4806
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.60524(7) 0.26515(5) 0.20167(6) 0.03121(18) Uani 1 1 d . . . . .
C1 C 0.8427(2) 0.39008(16) 0.23349(17) 0.0265(4) Uani 1 1 d . . . . .
C2 C 0.9810(2) 0.33023(16) 0.17227(17) 0.0267(4) Uani 1 1 d . . . . .
C3 C 1.1030(2) 0.40030(17) 0.11306(18) 0.0320(5) Uani 1 1 d . . . . .
H3 H 1.1989 0.3619 0.0697 0.038 Uiso 1 1 calc R U . . .
C4 C 1.0888(2) 0.52388(18) 0.11542(19) 0.0367(5) Uani 1 1 d . . . . .
H4 H 1.1740 0.5693 0.0739 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9503(2) 0.58125(18) 0.1784(2) 0.0374(5) Uani 1 1 d . . . . .
H5 H 0.9401 0.6661 0.1809 0.045 Uiso 1 1 calc R U . . .
C6 C 0.8264(2) 0.51440(16) 0.23772(19) 0.0331(5) Uani 1 1 d . . . . .
H6 H 0.7308 0.5532 0.2811 0.040 Uiso 1 1 calc R U . . .
C7 C 1.0019(2) 0.19484(16) 0.17512(18) 0.0307(4) Uani 1 1 d . . . . .
H7A H 1.0554 0.1694 0.0891 0.037 Uiso 1 1 calc R U . . .
H7B H 0.9025 0.1611 0.2099 0.037 Uiso 1 1 calc R U . . .
C8 C 1.0903(2) 0.14350(17) 0.25297(19) 0.0327(5) Uani 1 1 d . . . . .
H8A H 1.0969 0.0548 0.2537 0.039 Uiso 1 1 calc R U . . .
H8B H 1.1934 0.1701 0.2125 0.039 Uiso 1 1 calc R U . . .
C9 C 1.0225(2) 0.18047(16) 0.38531(19) 0.0290(4) Uani 1 1 d . . . . .
C10 C 0.8971(2) 0.12613(15) 0.47596(18) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.8421(2) 0.16053(17) 0.59807(19) 0.0317(5) Uani 1 1 d . . . . .
H11 H 0.7590 0.1229 0.6598 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9066(2) 0.24863(18) 0.6307(2) 0.0385(5) Uani 1 1 d . . . . .
H12 H 0.8682 0.2709 0.7142 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0276(2) 0.30438(19) 0.5408(2) 0.0430(6) Uani 1 1 d . . . . .
H13 H 1.0712 0.3661 0.5621 0.052 Uiso 1 1 calc R U . . .
C14 C 1.0839(2) 0.26942(18) 0.4205(2) 0.0391(5) Uani 1 1 d . . . . .
H14 H 1.1675 0.3074 0.3597 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7350(2) -0.02621(15) 0.50877(18) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.7130 -0.0272 0.5951 0.032 Uiso 1 1 calc R U . . .
C16 C 0.65827(19) -0.10475(15) 0.46439(17) 0.0248(4) Uani 1 1 d . . . . .
C17 C 0.6918(2) -0.10784(16) 0.33839(18) 0.0283(4) Uani 1 1 d . . . . .
H17 H 0.7685 -0.0603 0.2816 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6188(2) -0.17700(16) 0.29116(18) 0.0297(4) Uani 1 1 d . . . . .
C19 C 0.5073(2) -0.24474(16) 0.37650(18) 0.0280(4) Uani 1 1 d . . . . .
H19 H 0.4547 -0.2921 0.3470 0.034 Uiso 1 1 calc R U . . .
C20 C 0.46894(19) -0.24619(15) 0.50459(17) 0.0248(4) Uani 1 1 d . . . . .
C21 C 0.54578(19) -0.17604(15) 0.55149(17) 0.0247(4) Uani 1 1 d . . . . .
C22 C 0.6562(3) -0.1767(2) 0.15397(19) 0.0451(6) Uani 1 1 d . . . . .
H22A H 0.6316 -0.2530 0.1351 0.068 Uiso 1 1 calc R U . . .
H22B H 0.7633 -0.1664 0.1075 0.068 Uiso 1 1 calc R U . . .
H22C H 0.5982 -0.1105 0.1301 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7320(2) 0.16936(19) 0.06085(19) 0.0407(5) Uani 1 1 d . . . . .
H24A H 0.8224 0.2123 0.0094 0.049 Uiso 1 1 calc R U . . .
H24B H 0.7646 0.0918 0.0926 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6486(3) 0.1454(3) -0.0207(2) 0.0680(8) Uani 1 1 d . . . . .
H25A H 0.7130 0.0936 -0.0869 0.102 Uiso 1 1 calc R U . . .
H25B H 0.6229 0.2217 -0.0576 0.102 Uiso 1 1 calc R U . . .
H25C H 0.5568 0.1057 0.0306 0.102 Uiso 1 1 calc R U . . .
C26 C 0.4929(3) 0.4050(2) 0.1635(3) 0.0657(8) Uani 1 1 d . . . . .
H26A H 0.5636 0.4539 0.0944 0.079 Uiso 1 1 calc R U . . .
H26B H 0.4214 0.3768 0.1334 0.079 Uiso 1 1 calc R U . . .
C27 C 0.4065(3) 0.4852(2) 0.2695(4) 0.1056(15) Uani 1 1 d . . . . .
H27A H 0.3490 0.5492 0.2422 0.158 Uiso 1 1 calc R U . . .
H27B H 0.4766 0.5206 0.2949 0.158 Uiso 1 1 calc R U . . .
H27C H 0.3381 0.4377 0.3399 0.158 Uiso 1 1 calc R U . . .
N1 N 0.71084(16) 0.32220(12) 0.29543(14) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.83093(17) 0.04348(13) 0.43301(15) 0.0274(4) Uani 1 1 d . . . . .
O1 O 0.51336(14) -0.17414(11) 0.67125(12) 0.0317(3) Uani 1 1 d . . . . .
C23 C 0.6571(2) 0.31240(15) 0.41557(18) 0.0263(4) Uani 1 1 d . . . . .
H23 H 0.7055 0.3528 0.4549 0.032 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 O1 1.7826(13) 2_656 ?
Al1 C26 1.950(2) . ?
Al1 C24 1.964(2) . ?
Al1 N1 1.9710(16) . ?
C1 C2 1.388(3) . ?
C1 C6 1.392(3) . ?
C1 N1 1.452(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.512(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.538(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.509(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.388(3) . ?
C9 C10 1.410(2) . ?
C10 C11 1.395(3) . ?
C10 N2 1.417(2) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N2 1.276(2) . ?
C15 C16 1.466(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 C21 1.419(2) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(2) . ?
C18 C22 1.506(3) . ?
C19 C20 1.400(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.423(2) . ?
C20 C23 1.440(2) 2_656 ?
C21 O1 1.317(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.546(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.514(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 C23 1.294(2) . ?
O1 Al1 1.7826(13) 2_656 ?
C23 C20 1.440(2) 2_656 ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C26 111.22(10) 2_656 . ?
O1 Al1 C24 111.69(8) 2_656 . ?
C26 Al1 C24 116.08(12) . . ?
O1 Al1 N1 94.67(6) 2_656 . ?
C26 Al1 N1 106.37(10) . . ?
C24 Al1 N1 114.73(8) . . ?
C2 C1 C6 121.72(17) . . ?
C2 C1 N1 119.70(16) . . ?
C6 C1 N1 118.57(17) . . ?
C1 C2 C3 117.06(17) . . ?
C1 C2 C7 122.12(16) . . ?
C3 C2 C7 120.72(17) . . ?
C4 C3 C2 122.03(19) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 119.82(18) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.70(19) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.67(19) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C2 C7 C8 112.68(16) . . ?
C2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 113.90(16) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C14 C9 C10 118.40(19) . . ?
C14 C9 C8 120.10(18) . . ?
C10 C9 C8 121.50(16) . . ?
C11 C10 C9 119.21(17) . . ?
C11 C10 N2 124.59(17) . . ?
C9 C10 N2 116.11(17) . . ?
C12 C11 C10 121.06(19) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.42(19) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 122.1(2) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
N2 C15 C16 120.87(17) . . ?
N2 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C21 119.71(16) . . ?
C17 C16 C15 120.70(16) . . ?
C21 C16 C15 119.57(17) . . ?
C16 C17 C18 123.29(17) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 116.85(18) . . ?
C19 C18 C22 121.19(17) . . ?
C17 C18 C22 121.94(17) . . ?
C18 C19 C20 122.61(17) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C21 119.92(16) . . ?
C19 C20 C23 117.30(16) . 2_656 ?
C21 C20 C23 122.58(17) . 2_656 ?
O1 C21 C16 120.22(15) . . ?
O1 C21 C20 122.16(16) . . ?
C16 C21 C20 117.60(16) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C24 Al1 111.82(17) . . ?
C25 C24 H24A 109.3 . . ?
Al1 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
Al1 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Al1 116.1(2) . . ?
C27 C26 H26A 108.3 . . ?
Al1 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
Al1 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 N1 C1 116.83(15) . . ?
C23 N1 Al1 121.58(12) . . ?
C1 N1 Al1 121.18(12) . . ?
C15 N2 C10 121.17(17) . . ?
C21 O1 Al1 129.83(11) . 2_656 ?
N1 C23 C20 126.24(17) . 2_656 ?
N1 C23 H23 116.9 . . ?
C20 C23 H23 116.9 2_656 . ?

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
C6 C1 C2 C3 -1.1(3) . . . . ?
N1 C1 C2 C3 179.07(16) . . . . ?
C6 C1 C2 C7 175.39(17) . . . . ?
N1 C1 C2 C7 -4.4(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C7 C2 C3 C4 -175.96(17) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
N1 C1 C6 C5 -179.39(17) . . . . ?
C1 C2 C7 C8 -109.4(2) . . . . ?
C3 C2 C7 C8 66.9(2) . . . . ?
C2 C7 C8 C9 56.5(2) . . . . ?
C7 C8 C9 C14 -102.8(2) . . . . ?
C7 C8 C9 C10 77.6(2) . . . . ?
C14 C9 C10 C11 -2.0(3) . . . . ?
C8 C9 C10 C11 177.66(17) . . . . ?
C14 C9 C10 N2 174.74(16) . . . . ?
C8 C9 C10 N2 -5.6(2) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
N2 C10 C11 C12 -175.03(17) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 C9 0.7(3) . . . . ?
C10 C9 C14 C13 1.0(3) . . . . ?
C8 C9 C14 C13 -178.68(19) . . . . ?
N2 C15 C16 C17 2.1(3) . . . . ?
N2 C15 C16 C21 -176.29(16) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C18 -177.45(17) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C16 C17 C18 C22 178.95(18) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C22 C18 C19 C20 -179.43(18) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C18 C19 C20 C23 174.99(17) . . . 2_656 ?
C17 C16 C21 O1 179.76(16) . . . . ?
C15 C16 C21 O1 -1.9(2) . . . . ?
C17 C16 C21 C20 -1.6(2) . . . . ?
C15 C16 C21 C20 176.82(15) . . . . ?
C19 C20 C21 O1 179.77(16) . . . . ?
C23 C20 C21 O1 5.1(3) 2_656 . . . ?
C19 C20 C21 C16 1.1(3) . . . . ?
C23 C20 C21 C16 -173.57(16) 2_656 . . . ?
C2 C1 N1 C23 106.4(2) . . . . ?
C6 C1 N1 C23 -73.4(2) . . . . ?
C2 C1 N1 Al1 -80.89(18) . . . . ?
C6 C1 N1 Al1 99.29(18) . . . . ?
C16 C15 N2 C10 175.15(16) . . . . ?
C11 C10 N2 C15 -16.1(3) . . . . ?
C9 C10 N2 C15 167.38(16) . . . . ?
C16 C21 O1 Al1 -172.11(13) . . . 2_656 ?
C20 C21 O1 Al1 9.3(3) . . . 2_656 ?
C1 N1 C23 C20 -177.74(16) . . . 2_656 ?
Al1 N1 C23 C20 9.6(3) . . . 2_656 ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1463686'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.831 0.111 0.055 19 1 ' '
2 0.832 0.117 0.579 21 1 ' '
3 0.067 0.176 0.433 10 0 ' '
4 0.768 0.189 0.351 22 1 ' '
5 0.000 0.500 0.000 646 49 ' '
6 0.000 0.500 0.500 565 46 ' '
7 0.707 0.382 0.649 8 0 ' '
8 0.735 0.442 0.764 18 1 ' '
9 0.265 0.558 0.236 18 1 ' '
10 0.293 0.618 0.351 8 0 ' '
11 0.232 0.811 0.649 22 1 ' '
12 0.933 0.824 0.567 10 0 ' '
13 0.168 0.883 0.421 21 1 ' '
14 0.168 0.888 0.945 19 1 ' '

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
8(C58 H72 Al4 N4 O4), 4(C6 H14), 6(C7 H8)

;
_chemical_formula_sum            'C132.50 H171.75 Al8 N8 O8'
_chemical_formula_weight         2220.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.1640(3)
_cell_length_b                   31.8640(5)
_cell_length_c                   36.2145(5)
_cell_angle_alpha                113.2940(10)
_cell_angle_beta                 94.715(2)
_cell_angle_gamma                95.712(2)
_cell_volume                     13759.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10063
_cell_measurement_theta_min      3.599
_cell_measurement_theta_max      28.726

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             4763
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.56425
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_reflns_number            155744
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         3.423
_diffrn_reflns_theta_max         29.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             64526
_reflns_number_gt                43448
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'Superflip (Palantinus, 2007)'
_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)+(0.1317P)²+11.9618P] 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         64526
_refine_ls_number_parameters     2792
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2548
_refine_ls_wR_factor_gt          0.2302
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.4457(2) 0.75743(10) 0.94961(9) 0.0212(6) Uani 1 1 d . . . . .
H1 H 0.3999 0.7789 0.9658 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3760(3) 0.71488(11) 0.91718(9) 0.0299(7) Uani 1 1 d . . . . .
H2A H 0.3345 0.7244 0.8989 0.045 Uiso 1 1 calc R U . . .
H2B H 0.4187 0.6925 0.9015 0.045 Uiso 1 1 calc R U . . .
H2C H 0.3304 0.7007 0.9304 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5085(2) 0.78244(10) 0.92895(9) 0.0201(6) Uani 1 1 d . . . . .
C4 C 0.6048(2) 0.77222(9) 0.91638(8) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.6548(2) 0.79781(10) 0.89725(9) 0.0205(6) Uani 1 1 d . . . . .
C6 C 0.6052(2) 0.83078(10) 0.88896(9) 0.0244(6) Uani 1 1 d . . . . .
H6 H 0.6394 0.8475 0.8758 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5082(2) 0.83983(10) 0.89925(10) 0.0252(6) Uani 1 1 d . . . . .
C8 C 0.4639(2) 0.81528(10) 0.91993(10) 0.0244(6) Uani 1 1 d . . . . .
H8 H 0.3985 0.8216 0.9284 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4492(3) 0.87432(12) 0.88963(12) 0.0348(8) Uani 1 1 d . . . . .
C10 C 0.4171(3) 0.90914(13) 0.92869(14) 0.0478(10) Uani 1 1 d . . . . .
H10A H 0.3755 0.8925 0.9412 0.072 Uiso 1 1 calc R U . . .
H10B H 0.4787 0.9270 0.9476 0.072 Uiso 1 1 calc R U . . .
H10C H 0.3765 0.9301 0.9221 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3515(3) 0.84767(15) 0.86017(15) 0.0522(11) Uani 1 1 d . . . . .
H11Z H 0.3094 0.8308 0.8724 0.078 Uiso 1 1 calc R U . . .
H11Y H 0.3120 0.8694 0.8545 0.078 Uiso 1 1 calc R U . . .
H11X H 0.3707 0.8258 0.8348 0.078 Uiso 1 1 calc R U . . .
C12 C 0.5137(3) 0.90025(15) 0.87032(15) 0.0511(11) Uani 1 1 d . . . . .
H12X H 0.5763 0.9174 0.8889 0.077 Uiso 1 1 calc R U . . .
H12Y H 0.5325 0.8782 0.8449 0.077 Uiso 1 1 calc R U . . .
H12Z H 0.4738 0.9219 0.8646 0.077 Uiso 1 1 calc R U . . .
C13 C 0.7577(2) 0.79429(10) 0.88614(9) 0.0215(6) Uani 1 1 d . . . . .
H13 H 0.7870 0.8166 0.8773 0.026 Uiso 1 1 calc R U . . .
C14 C 0.9129(2) 0.76463(10) 0.87356(9) 0.0224(6) Uani 1 1 d . . . . .
C15 C 0.9187(2) 0.74380(12) 0.83238(9) 0.0278(7) Uani 1 1 d . . . . .
H15 H 0.8574 0.7300 0.8138 0.033 Uiso 1 1 calc R U . . .
C16 C 1.0131(3) 0.74281(13) 0.81788(10) 0.0341(8) Uani 1 1 d . . . . .
H16 H 1.0168 0.7284 0.7896 0.041 Uiso 1 1 calc R U . . .
C17 C 1.1021(3) 0.76315(13) 0.84526(10) 0.0358(8) Uani 1 1 d . . . . .
H17 H 1.1670 0.7627 0.8356 0.043 Uiso 1 1 calc R U . . .
C18 C 1.0976(3) 0.78415(12) 0.88662(10) 0.0335(7) Uani 1 1 d . . . . .
H18 H 1.1590 0.7985 0.9050 0.040 Uiso 1 1 calc R U . . .
C19 C 1.0031(2) 0.78418(11) 0.90109(9) 0.0248(6) Uani 1 1 d . . . . .
C20 C 1.0710(2) 0.79979(11) 0.96968(9) 0.0242(6) Uani 1 1 d . . . . .
C21 C 1.1104(2) 0.75937(12) 0.96121(10) 0.0311(7) Uani 1 1 d . . . . .
H21 H 1.0868 0.7335 0.9363 0.037 Uiso 1 1 calc R U . . .
C22 C 1.1854(3) 0.75618(12) 0.98909(11) 0.0330(7) Uani 1 1 d . . . . .
H22 H 1.2147 0.7286 0.9832 0.040 Uiso 1 1 calc R U . . .
C23 C 1.2158(2) 0.79375(12) 1.02516(10) 0.0304(7) Uani 1 1 d . . . . .
H23 H 1.2677 0.7921 1.0442 0.036 Uiso 1 1 calc R U . . .
C24 C 1.1725(2) 0.83424(11) 1.03455(9) 0.0260(6) Uani 1 1 d . . . . .
H24 H 1.1926 0.8589 1.0605 0.031 Uiso 1 1 calc R U . . .
C25 C 1.0992(2) 0.83954(11) 1.00648(9) 0.0221(6) Uani 1 1 d . . . . .
C26 C 1.0883(2) 0.91996(10) 1.04906(9) 0.0232(6) Uani 1 1 d . . . . .
H26 H 1.1573 0.9167 1.0605 0.028 Uiso 1 1 calc R U . . .
C27 C 1.1010(3) 0.96357(11) 1.04052(10) 0.0316(7) Uani 1 1 d . . . . .
H27A H 1.1240 0.9907 1.0660 0.047 Uiso 1 1 calc R U . . .
H27B H 1.1523 0.9610 1.0219 0.047 Uiso 1 1 calc R U . . .
H27C H 1.0348 0.9669 1.0282 0.047 Uiso 1 1 calc R U . . .
C28 C 1.0147(2) 0.92226(10) 1.07966(9) 0.0216(6) Uani 1 1 d . . . . .
C29 C 0.9099(2) 0.92159(10) 1.06888(8) 0.0206(6) Uani 1 1 d . . . . .
C30 C 0.8384(2) 0.91756(10) 1.09412(9) 0.0229(6) Uani 1 1 d . . . . .
C31 C 0.8728(2) 0.91638(10) 1.13148(9) 0.0253(6) Uani 1 1 d . . . . .
H31 H 0.8237 0.9133 1.1484 0.030 Uiso 1 1 calc R U . . .
C32 C 0.9767(3) 0.91966(10) 1.14423(9) 0.0268(6) Uani 1 1 d . . . . .
C33 C 1.0451(2) 0.92161(10) 1.11689(9) 0.0249(6) Uani 1 1 d . . . . .
H33 H 1.1164 0.9225 1.1244 0.030 Uiso 1 1 calc R U . . .
C34 C 1.0170(3) 0.91931(12) 1.18498(10) 0.0347(8) Uani 1 1 d . . . . .
C35 C 0.9313(3) 0.92067(15) 1.21099(11) 0.0451(9) Uani 1 1 d . . . . .
H35A H 0.8787 0.8936 1.1967 0.068 Uiso 1 1 calc R U . . .
H35B H 0.9598 0.9204 1.2368 0.068 Uiso 1 1 calc R U . . .
H35C H 0.9002 0.9488 1.2163 0.068 Uiso 1 1 calc R U . . .
C36 C 1.0980(3) 0.96167(15) 1.20782(11) 0.0489(10) Uani 1 1 d . . . . .
H36A H 1.1537 0.9612 1.1914 0.073 Uiso 1 1 calc R U . . .
H36B H 1.0663 0.9897 1.2132 0.073 Uiso 1 1 calc R U . . .
H36C H 1.1259 0.9613 1.2336 0.073 Uiso 1 1 calc R U . . .
C37 C 1.0661(3) 0.87526(14) 1.17703(13) 0.0477(10) Uani 1 1 d . . . . .
H37A H 1.1213 0.8743 1.1603 0.072 Uiso 1 1 calc R U . . .
H37B H 1.0946 0.8753 1.2029 0.072 Uiso 1 1 calc R U . . .
H37C H 1.0136 0.8481 1.1628 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7281(2) 0.91347(10) 1.08347(9) 0.0245(6) Uani 1 1 d . . . . .
H38 H 0.6836 0.8998 1.0963 0.029 Uiso 1 1 calc R U . . .
C39 C 0.5773(2) 0.92295(10) 1.04893(10) 0.0281(7) Uani 1 1 d . . . . .
C40 C 0.5356(3) 0.96346(12) 1.05403(13) 0.0428(9) Uani 1 1 d . . . . .
H40 H 0.5799 0.9921 1.0636 0.051 Uiso 1 1 calc R U . . .
C41 C 0.4312(3) 0.96223(13) 1.04538(14) 0.0450(10) Uani 1 1 d . . . . .
H41 H 0.4033 0.9900 1.0498 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3670(3) 0.92028(13) 1.03014(12) 0.0392(9) Uani 1 1 d . . . . .
H42 H 0.2952 0.9191 1.0233 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4070(2) 0.88024(12) 1.02483(11) 0.0314(7) Uani 1 1 d . . . . .
H43 H 0.3624 0.8516 1.0145 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5117(2) 0.88129(10) 1.03438(9) 0.0236(6) Uani 1 1 d . . . . .
C45 C 0.5057(2) 0.81133(10) 1.04295(9) 0.0203(6) Uani 1 1 d . . . . .
C46 C 0.4834(2) 0.82863(11) 1.08253(9) 0.0271(6) Uani 1 1 d . . . . .
H46 H 0.4930 0.8610 1.0982 0.033 Uiso 1 1 calc R U . . .
C47 C 0.4472(3) 0.79872(12) 1.09933(10) 0.0315(7) Uani 1 1 d . . . . .
H47 H 0.4304 0.8105 1.1262 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4358(3) 0.75166(12) 1.07673(10) 0.0330(7) Uani 1 1 d . . . . .
H48 H 0.4135 0.7309 1.0884 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4569(2) 0.73481(11) 1.03699(10) 0.0283(7) Uani 1 1 d . . . . .
H49 H 0.4483 0.7023 1.0218 0.034 Uiso 1 1 calc R U . . .
C50 C 0.4905(2) 0.76369(10) 1.01817(9) 0.0204(6) Uani 1 1 d . . . . .
C51 C 0.7138(3) 0.72060(13) 1.00614(10) 0.0348(8) Uani 1 1 d . . . . .
H51A H 0.7691 0.7021 0.9967 0.052 Uiso 1 1 calc R U . . .
H51B H 0.7428 0.7534 1.0192 0.052 Uiso 1 1 calc R U . . .
H51C H 0.6808 0.7115 1.0257 0.052 Uiso 1 1 calc R U . . .
C52 C 0.5745(3) 0.64460(11) 0.92058(11) 0.0387(8) Uani 1 1 d . . . . .
H52A H 0.6375 0.6308 0.9139 0.058 Uiso 1 1 calc R U . . .
H52B H 0.5325 0.6276 0.9327 0.058 Uiso 1 1 calc R U . . .
H52C H 0.5353 0.6432 0.8958 0.058 Uiso 1 1 calc R U . . .
C53 C 0.6824(3) 0.67020(11) 0.83484(9) 0.0292(7) Uani 1 1 d . . . . .
H53A H 0.7347 0.6550 0.8187 0.044 Uiso 1 1 calc R U . . .
H53B H 0.6280 0.6468 0.8348 0.044 Uiso 1 1 calc R U . . .
H53C H 0.6526 0.6899 0.8231 0.044 Uiso 1 1 calc R U . . .
C54 C 0.8456(2) 0.68793(11) 0.92068(10) 0.0281(7) Uani 1 1 d . . . . .
H54A H 0.8949 0.6723 0.9030 0.042 Uiso 1 1 calc R U . . .
H54B H 0.8825 0.7148 0.9440 0.042 Uiso 1 1 calc R U . . .
H54C H 0.8095 0.6665 0.9302 0.042 Uiso 1 1 calc R U . . .
C55 C 0.9111(3) 0.89459(12) 0.94298(10) 0.0339(7) Uani 1 1 d . . . . .
H55A H 0.8394 0.8894 0.9305 0.051 Uiso 1 1 calc R U . . .
H55B H 0.9363 0.9278 0.9552 0.051 Uiso 1 1 calc R U . . .
H55C H 0.9536 0.8787 0.9222 0.051 Uiso 1 1 calc R U . . .
C56 C 0.8207(2) 0.82428(10) 0.99217(9) 0.0250(6) Uani 1 1 d . . . . .
H56A H 0.7529 0.8222 0.9777 0.038 Uiso 1 1 calc R U . . .
H56B H 0.8447 0.7941 0.9813 0.038 Uiso 1 1 calc R U . . .
H56C H 0.8154 0.8336 1.0211 0.038 Uiso 1 1 calc R U . . .
C57 C 0.7053(3) 0.94615(15) 0.97970(13) 0.0465(10) Uani 1 1 d . . . . .
H57A H 0.6536 0.9670 0.9829 0.070 Uiso 1 1 calc R U . . .
H57B H 0.7542 0.9512 0.9623 0.070 Uiso 1 1 calc R U . . .
H57C H 0.6712 0.9141 0.9672 0.070 Uiso 1 1 calc R U . . .
C58 C 0.8294(3) 1.02130(12) 1.07252(15) 0.0515(11) Uani 1 1 d . . . . .
H58A H 0.7769 1.0413 1.0733 0.077 Uiso 1 1 calc R U . . .
H58B H 0.8445 1.0209 1.0993 0.077 Uiso 1 1 calc R U . . .
H58C H 0.8924 1.0332 1.0650 0.077 Uiso 1 1 calc R U . . .
C61 C 0.4473(2) 0.75629(10) 0.44333(9) 0.0210(6) Uani 1 1 d . . . . .
H61 H 0.4048 0.7796 0.4596 0.025 Uiso 1 1 calc R U . . .
C62 C 0.3726(2) 0.71457(12) 0.41267(9) 0.0300(7) Uani 1 1 d . . . . .
H62A H 0.3323 0.7241 0.3941 0.045 Uiso 1 1 calc R U . . .
H62B H 0.4118 0.6904 0.3972 0.045 Uiso 1 1 calc R U . . .
H62C H 0.3261 0.7026 0.4272 0.045 Uiso 1 1 calc R U . . .
C63 C 0.5121(2) 0.77856(9) 0.42106(8) 0.0182(5) Uani 1 1 d . . . . .
C64 C 0.6095(2) 0.76818(9) 0.41004(8) 0.0156(5) Uani 1 1 d . . . . .
C65 C 0.6615(2) 0.79295(9) 0.39063(8) 0.0174(5) Uani 1 1 d . . . . .
C66 C 0.6135(2) 0.82544(9) 0.38076(8) 0.0193(6) Uani 1 1 d . . . . .
H66 H 0.6495 0.8414 0.3674 0.023 Uiso 1 1 calc R U . . .
C67 C 0.5168(2) 0.83494(9) 0.38969(9) 0.0198(6) Uani 1 1 d . . . . .
C68 C 0.4693(2) 0.81087(9) 0.41021(9) 0.0203(6) Uani 1 1 d . . . . .
H68 H 0.4028 0.8171 0.4172 0.024 Uiso 1 1 calc R U . . .
C69 C 0.4627(2) 0.86945(10) 0.37830(9) 0.0243(6) Uani 1 1 d . . . . .
C70 C 0.4128(3) 0.90070(12) 0.41440(12) 0.0387(8) Uani 1 1 d . . . . .
H70A H 0.4662 0.9179 0.4376 0.058 Uiso 1 1 calc R U . . .
H70B H 0.3781 0.9225 0.4067 0.058 Uiso 1 1 calc R U . . .
H70C H 0.3624 0.8816 0.4218 0.058 Uiso 1 1 calc R U . . .
C71 C 0.3794(3) 0.84269(13) 0.34219(13) 0.0468(10) Uani 1 1 d . . . . .
H71A H 0.3306 0.8227 0.3493 0.070 Uiso 1 1 calc R U . . .
H71B H 0.3429 0.8645 0.3352 0.070 Uiso 1 1 calc R U . . .
H71C H 0.4114 0.8237 0.3189 0.070 Uiso 1 1 calc R U . . .
C72 C 0.5383(3) 0.90049(12) 0.36664(11) 0.0340(8) Uani 1 1 d . . . . .
H72A H 0.5921 0.9179 0.3896 0.051 Uiso 1 1 calc R U . . .
H72B H 0.5698 0.8814 0.3433 0.051 Uiso 1 1 calc R U . . .
H72C H 0.5012 0.9221 0.3596 0.051 Uiso 1 1 calc R U . . .
C73 C 0.7661(2) 0.79021(9) 0.38157(8) 0.0178(5) Uani 1 1 d . . . . .
H73 H 0.7949 0.8114 0.3715 0.021 Uiso 1 1 calc R U . . .
C74 C 0.9261(2) 0.76449(10) 0.37421(9) 0.0210(6) Uani 1 1 d . . . . .
C75 C 0.9365(2) 0.74820(12) 0.33334(9) 0.0284(7) Uani 1 1 d . . . . .
H75 H 0.8772 0.7358 0.3136 0.034 Uiso 1 1 calc R U . . .
C76 C 1.0340(3) 0.74994(13) 0.32126(10) 0.0350(8) Uani 1 1 d . . . . .
H76 H 1.0414 0.7389 0.2933 0.042 Uiso 1 1 calc R U . . .
C77 C 1.1196(3) 0.76778(14) 0.35018(11) 0.0374(8) Uani 1 1 d . . . . .
H77 H 1.1861 0.7684 0.3419 0.045 Uiso 1 1 calc R U . . .
C78 C 1.1100(3) 0.78478(13) 0.39118(10) 0.0329(7) Uani 1 1 d . . . . .
H78 H 1.1695 0.7976 0.4109 0.040 Uiso 1 1 calc R U . . .
C79 C 1.0126(2) 0.78289(11) 0.40334(9) 0.0235(6) Uani 1 1 d . . . . .
C80 C 1.0728(2) 0.79836(11) 0.47294(9) 0.0233(6) Uani 1 1 d . . . . .
C81 C 1.1139(2) 0.75871(12) 0.46635(10) 0.0291(7) Uani 1 1 d . . . . .
H81 H 1.0937 0.7324 0.4415 0.035 Uiso 1 1 calc R U . . .
C82 C 1.1857(2) 0.75692(12) 0.49609(10) 0.0304(7) Uani 1 1 d . . . . .
H82 H 1.2170 0.7300 0.4915 0.036 Uiso 1 1 calc R U . . .
C83 C 1.2103(2) 0.79545(12) 0.53243(10) 0.0304(7) Uani 1 1 d . . . . .
H83 H 1.2583 0.7947 0.5531 0.037 Uiso 1 1 calc R U . . .
C84 C 1.1661(2) 0.83510(11) 0.53919(10) 0.0264(6) Uani 1 1 d . . . . .
H84 H 1.1831 0.8605 0.5648 0.032 Uiso 1 1 calc R U . . .
C85 C 1.0967(2) 0.83883(10) 0.50911(9) 0.0213(6) Uani 1 1 d . . . . .
C86 C 1.0839(2) 0.92016(10) 0.54856(9) 0.0230(6) Uani 1 1 d . . . . .
H86 H 1.1522 0.9180 0.5615 0.028 Uiso 1 1 calc R U . . .
C87 C 1.0969(2) 0.96266(11) 0.53844(10) 0.0286(7) Uani 1 1 d . . . . .
H87A H 1.1177 0.9905 0.5635 0.043 Uiso 1 1 calc R U . . .
H87B H 1.1499 0.9596 0.5204 0.043 Uiso 1 1 calc R U . . .
H87C H 1.0314 0.9650 0.5249 0.043 Uiso 1 1 calc R U . . .
C88 C 1.0064(2) 0.92278(10) 0.57786(9) 0.0227(6) Uani 1 1 d . . . . .
C89 C 0.9023(2) 0.92172(10) 0.56531(8) 0.0216(6) Uani 1 1 d . . . . .
C90 C 0.8277(2) 0.91777(10) 0.58960(9) 0.0234(6) Uani 1 1 d . . . . .
C91 C 0.8590(2) 0.91582(10) 0.62707(9) 0.0263(6) Uani 1 1 d . . . . .
H91 H 0.8081 0.9127 0.6433 0.032 Uiso 1 1 calc R U . . .
C92 C 0.9614(3) 0.91832(11) 0.64079(9) 0.0271(7) Uani 1 1 d . . . . .
C93 C 1.0332(2) 0.92133(10) 0.61508(9) 0.0250(6) Uani 1 1 d . . . . .
H93 H 1.1040 0.9224 0.6237 0.030 Uiso 1 1 calc R U . . .
C94 C 0.9982(3) 0.91593(12) 0.68114(10) 0.0345(8) Uani 1 1 d . . . . .
C95 C 0.9107(3) 0.91563(14) 0.70575(10) 0.0415(9) Uani 1 1 d . . . . .
H95A H 0.9373 0.9141 0.7312 0.062 Uiso 1 1 calc R U . . .
H95B H 0.8795 0.9439 0.7118 0.062 Uiso 1 1 calc R U . . .
H95C H 0.8586 0.8887 0.6902 0.062 Uiso 1 1 calc R U . . .
C96 C 1.0795(3) 0.95816(15) 0.70601(11) 0.0500(11) Uani 1 1 d . . . . .
H96A H 1.1365 0.9587 0.6903 0.075 Uiso 1 1 calc R U . . .
H96B H 1.0482 0.9864 0.7122 0.075 Uiso 1 1 calc R U . . .
H96C H 1.1057 0.9563 0.7314 0.075 Uiso 1 1 calc R U . . .
C97 C 1.0475(3) 0.87179(14) 0.67195(12) 0.0453(9) Uani 1 1 d . . . . .
H97A H 1.1041 0.8720 0.6560 0.068 Uiso 1 1 calc R U . . .
H97B H 1.0742 0.8704 0.6975 0.068 Uiso 1 1 calc R U . . .
H97C H 0.9956 0.8448 0.6565 0.068 Uiso 1 1 calc R U . . .
C98 C 0.7177(2) 0.91375(10) 0.57748(9) 0.0241(6) Uani 1 1 d . . . . .
H98 H 0.6713 0.9012 0.5904 0.029 Uiso 1 1 calc R U . . .
C99 C 0.5698(2) 0.92144(10) 0.54013(9) 0.0244(6) Uani 1 1 d . . . . .
C100 C 0.5271(3) 0.96096(12) 0.54290(12) 0.0367(8) Uani 1 1 d . . . . .
H100 H 0.5706 0.9896 0.5511 0.044 Uiso 1 1 calc R U . . .
C101 C 0.4217(3) 0.95848(13) 0.53366(13) 0.0425(9) Uani 1 1 d . . . . .
H101 H 0.3930 0.9855 0.5360 0.051 Uiso 1 1 calc R U . . .
C102 C 0.3582(3) 0.91664(12) 0.52097(11) 0.0353(8) Uani 1 1 d . . . . .
H102 H 0.2860 0.9149 0.5148 0.042 Uiso 1 1 calc R U . . .
C103 C 0.4001(2) 0.87750(11) 0.51738(10) 0.0267(6) Uani 1 1 d . . . . .
H103 H 0.3563 0.8488 0.5086 0.032 Uiso 1 1 calc R U . . .
C104 C 0.5060(2) 0.87940(10) 0.52647(9) 0.0212(6) Uani 1 1 d . . . . .
C105 C 0.5050(2) 0.81045(10) 0.53644(8) 0.0187(5) Uani 1 1 d . . . . .
C106 C 0.4855(2) 0.82845(10) 0.57644(9) 0.0224(6) Uani 1 1 d . . . . .
H106 H 0.4945 0.8609 0.5916 0.027 Uiso 1 1 calc R U . . .
C107 C 0.4529(2) 0.79916(11) 0.59437(9) 0.0262(6) Uani 1 1 d . . . . .
H107 H 0.4388 0.8114 0.6217 0.031 Uiso 1 1 calc R U . . .
C108 C 0.4411(2) 0.75214(11) 0.57216(10) 0.0289(7) Uani 1 1 d . . . . .
H108 H 0.4210 0.7317 0.5844 0.035 Uiso 1 1 calc R U . . .
C109 C 0.4586(2) 0.73437(10) 0.53156(9) 0.0246(6) Uani 1 1 d . . . . .
H109 H 0.4486 0.7018 0.5166 0.029 Uiso 1 1 calc R U . . .
C110 C 0.4904(2) 0.76282(10) 0.51216(8) 0.0193(6) Uani 1 1 d . . . . .
C111 C 0.7093(3) 0.71872(12) 0.50316(9) 0.0294(7) Uani 1 1 d . . . . .
H11G H 0.7645 0.6999 0.4948 0.044 Uiso 1 1 calc R U . . .
H11H H 0.7387 0.7514 0.5161 0.044 Uiso 1 1 calc R U . . .
H11I H 0.6735 0.7102 0.5224 0.044 Uiso 1 1 calc R U . . .
C112 C 0.5748(3) 0.64232(11) 0.41628(11) 0.0335(7) Uani 1 1 d . . . . .
H11P H 0.6379 0.6283 0.4107 0.050 Uiso 1 1 calc R U . . .
H11Q H 0.5305 0.6256 0.4280 0.050 Uiso 1 1 calc R U . . .
H11R H 0.5382 0.6407 0.3910 0.050 Uiso 1 1 calc R U . . .
C113 C 0.7071(3) 0.66469(11) 0.33316(9) 0.0314(7) Uani 1 1 d . . . . .
H11J H 0.7641 0.6506 0.3196 0.047 Uiso 1 1 calc R U . . .
H11K H 0.6538 0.6405 0.3324 0.047 Uiso 1 1 calc R U . . .
H11L H 0.6777 0.6824 0.3191 0.047 Uiso 1 1 calc R U . . .
C114 C 0.8540(2) 0.68790(11) 0.42264(9) 0.0274(7) Uani 1 1 d . . . . .
H11D H 0.9066 0.6730 0.4065 0.041 Uiso 1 1 calc R U . . .
H11E H 0.8870 0.7153 0.4464 0.041 Uiso 1 1 calc R U . . .
H11F H 0.8165 0.6663 0.4316 0.041 Uiso 1 1 calc R U . . .
C115 C 0.8177(2) 0.82308(10) 0.48972(9) 0.0260(6) Uani 1 1 d . . . . .
H11A H 0.7516 0.8206 0.4739 0.039 Uiso 1 1 calc R U . . .
H11B H 0.8417 0.7929 0.4802 0.039 Uiso 1 1 calc R U . . .
H11C H 0.8091 0.8333 0.5184 0.039 Uiso 1 1 calc R U . . .
C116 C 0.9199(3) 0.89052(12) 0.43972(9) 0.0302(7) Uani 1 1 d . . . . .
H11M H 0.8496 0.8850 0.4258 0.045 Uiso 1 1 calc R U . . .
H11N H 0.9452 0.9237 0.4515 0.045 Uiso 1 1 calc R U . . .
H11O H 0.9648 0.8741 0.4202 0.045 Uiso 1 1 calc R U . . .
C117 C 0.7040(3) 0.93616(12) 0.46883(10) 0.0319(7) Uani 1 1 d . . . . .
H11S H 0.6505 0.9556 0.4691 0.048 Uiso 1 1 calc R U . . .
H11T H 0.7543 0.9397 0.4514 0.048 Uiso 1 1 calc R U . . .
H11U H 0.6724 0.9038 0.4583 0.048 Uiso 1 1 calc R U . . .
C118 C 0.8158(3) 1.01935(12) 0.56007(12) 0.0424(9) Uani 1 1 d . . . . .
H11$ H 0.7613 1.0374 0.5580 0.064 Uiso 1 1 calc R U . . .
H11V H 0.8290 1.0220 0.5880 0.064 Uiso 1 1 calc R U . . .
H11W H 0.8789 1.0311 0.5525 0.064 Uiso 1 1 calc R U . . .
C121 C 1.0810(2) 0.60470(11) 0.18538(10) 0.0274(7) Uani 1 1 d . . . . .
H121 H 1.1493 0.6149 0.2029 0.033 Uiso 1 1 calc R U . . .
C122 C 1.0940(3) 0.56511(12) 0.14544(11) 0.0362(8) Uani 1 1 d . . . . .
H12A H 1.1138 0.5391 0.1510 0.054 Uiso 1 1 calc R U . . .
H12B H 1.0288 0.5552 0.1272 0.054 Uiso 1 1 calc R U . . .
H12C H 1.1477 0.5757 0.1326 0.054 Uiso 1 1 calc R U . . .
C123 C 1.0029(2) 0.59147(10) 0.20909(9) 0.0242(6) Uani 1 1 d . . . . .
C124 C 0.8990(2) 0.57970(10) 0.19316(9) 0.0223(6) Uani 1 1 d . . . . .
C125 C 0.8239(2) 0.57331(10) 0.21675(9) 0.0229(6) Uani 1 1 d . . . . .
C126 C 0.8573(2) 0.57800(10) 0.25675(9) 0.0242(6) Uani 1 1 d . . . . .
H126 H 0.8071 0.5743 0.2730 0.029 Uiso 1 1 calc R U . . .
C127 C 0.9602(2) 0.58772(10) 0.27284(9) 0.0250(6) Uani 1 1 d . . . . .
C128 C 1.0309(2) 0.59513(10) 0.24821(9) 0.0263(6) Uani 1 1 d . . . . .
H128 H 1.1018 0.6031 0.2589 0.032 Uiso 1 1 calc R U . . .
C129 C 0.9983(3) 0.59296(11) 0.31574(10) 0.0294(7) Uani 1 1 d . . . . .
C130 C 1.0461(3) 0.64347(12) 0.34126(11) 0.0408(9) Uani 1 1 d . . . . .
H13G H 1.1016 0.6522 0.3281 0.061 Uiso 1 1 calc R U . . .
H13H H 0.9931 0.6636 0.3436 0.061 Uiso 1 1 calc R U . . .
H13I H 1.0740 0.6468 0.3684 0.061 Uiso 1 1 calc R U . . .
C131 C 0.9118(3) 0.57899(13) 0.33593(10) 0.0394(8) Uani 1 1 d . . . . .
H13A H 0.9392 0.5828 0.3632 0.059 Uiso 1 1 calc R U . . .
H13B H 0.8579 0.5986 0.3377 0.059 Uiso 1 1 calc R U . . .
H13C H 0.8827 0.5466 0.3198 0.059 Uiso 1 1 calc R U . . .
C132 C 1.0835(3) 0.56210(13) 0.31345(11) 0.0424(9) Uani 1 1 d . . . . .
H13D H 1.1395 0.5709 0.3005 0.064 Uiso 1 1 calc R U . . .
H13E H 1.1104 0.5663 0.3409 0.064 Uiso 1 1 calc R U . . .
H13F H 1.0546 0.5297 0.2975 0.064 Uiso 1 1 calc R U . . .
C133 C 0.7141(2) 0.56489(10) 0.20356(9) 0.0243(6) Uani 1 1 d . . . . .
H133 H 0.6688 0.5706 0.2236 0.029 Uiso 1 1 calc R U . . .
C134 C 0.5646(2) 0.54174(10) 0.15542(9) 0.0246(6) Uani 1 1 d . . . . .
C135 C 0.5217(3) 0.49812(11) 0.12608(10) 0.0309(7) Uani 1 1 d . . . . .
H135 H 0.5655 0.4759 0.1140 0.037 Uiso 1 1 calc R U . . .
C136 C 0.4168(3) 0.48685(11) 0.11441(11) 0.0329(7) Uani 1 1 d . . . . .
H136 H 0.3890 0.4569 0.0947 0.040 Uiso 1 1 calc R U . . .
C137 C 0.3519(3) 0.51870(11) 0.13122(10) 0.0310(7) Uani 1 1 d . . . . .
H137 H 0.2795 0.5106 0.1235 0.037 Uiso 1 1 calc R U . . .
C138 C 0.3932(2) 0.56293(11) 0.15963(10) 0.0277(7) Uani 1 1 d . . . . .
H138 H 0.3489 0.5851 0.1711 0.033 Uiso 1 1 calc R U . . .
C139 C 0.4991(2) 0.57450(10) 0.17116(9) 0.0239(6) Uani 1 1 d . . . . .
C140 C 0.4981(2) 0.64291(10) 0.23101(9) 0.0228(6) Uani 1 1 d . . . . .
C141 C 0.4682(3) 0.62127(12) 0.25568(10) 0.0311(7) Uani 1 1 d . . . . .
H141 H 0.4688 0.5890 0.2472 0.037 Uiso 1 1 calc R U . . .
C142 C 0.4372(3) 0.64694(13) 0.29300(10) 0.0353(8) Uani 1 1 d . . . . .
H142 H 0.4143 0.6321 0.3096 0.042 Uiso 1 1 calc R U . . .
C143 C 0.4401(3) 0.69383(13) 0.30568(10) 0.0338(8) Uani 1 1 d . . . . .
H143 H 0.4229 0.7117 0.3317 0.041 Uiso 1 1 calc R U . . .
C144 C 0.4681(2) 0.71508(11) 0.28032(9) 0.0267(6) Uani 1 1 d . . . . .
H144 H 0.4697 0.7475 0.2895 0.032 Uiso 1 1 calc R U . . .
C145 C 0.4941(2) 0.69017(10) 0.24165(8) 0.0202(6) Uani 1 1 d . . . . .
C146 C 0.4518(2) 0.69461(11) 0.17675(9) 0.0240(6) Uani 1 1 d . . . . .
H146 H 0.4059 0.6665 0.1744 0.029 Uiso 1 1 calc R U . . .
C147 C 0.3820(3) 0.72924(14) 0.17399(10) 0.0377(8) Uani 1 1 d . . . . .
H14A H 0.3398 0.7163 0.1474 0.056 Uiso 1 1 calc R U . . .
H14B H 0.3370 0.7356 0.1953 0.056 Uiso 1 1 calc R U . . .
H14C H 0.4245 0.7580 0.1776 0.056 Uiso 1 1 calc R U . . .
C148 C 0.5112(2) 0.68022(10) 0.14069(8) 0.0200(6) Uani 1 1 d . . . . .
C149 C 0.6087(2) 0.70195(9) 0.14032(8) 0.0183(5) Uani 1 1 d . . . . .
C150 C 0.6559(2) 0.68462(10) 0.10449(9) 0.0217(6) Uani 1 1 d . . . . .
C151 C 0.6015(3) 0.64865(10) 0.06931(9) 0.0258(6) Uani 1 1 d . . . . .
H151 H 0.6335 0.6380 0.0453 0.031 Uiso 1 1 calc R U . . .
C152 C 0.5033(3) 0.62828(10) 0.06844(9) 0.0268(7) Uani 1 1 d . . . . .
C153 C 0.4627(2) 0.64473(10) 0.10501(9) 0.0250(6) Uani 1 1 d . . . . .
H153 H 0.3963 0.6304 0.1056 0.030 Uiso 1 1 calc R U . . .
C154 C 0.4418(3) 0.58953(12) 0.03022(10) 0.0368(8) Uani 1 1 d . . . . .
C155 C 0.5038(4) 0.57687(15) -0.00577(11) 0.0649(15) Uani 1 1 d . . . . .
H15G H 0.5210 0.6041 -0.0116 0.097 Uiso 1 1 calc R U . . .
H15H H 0.5673 0.5663 0.0009 0.097 Uiso 1 1 calc R U . . .
H15I H 0.4626 0.5522 -0.0296 0.097 Uiso 1 1 calc R U . . .
C156 C 0.3412(4) 0.60531(14) 0.01975(13) 0.0573(12) Uani 1 1 d . . . . .
H15D H 0.3571 0.6328 0.0142 0.086 Uiso 1 1 calc R U . . .
H15E H 0.3010 0.5805 -0.0043 0.086 Uiso 1 1 calc R U . . .
H15F H 0.3013 0.6127 0.0426 0.086 Uiso 1 1 calc R U . . .
C157 C 0.4159(3) 0.54670(12) 0.03872(11) 0.0415(9) Uani 1 1 d . . . . .
H15A H 0.4798 0.5363 0.0454 0.062 Uiso 1 1 calc R U . . .
H15B H 0.3758 0.5542 0.0616 0.062 Uiso 1 1 calc R U . . .
H15C H 0.3755 0.5221 0.0146 0.062 Uiso 1 1 calc R U . . .
C158 C 0.7603(2) 0.69894(11) 0.10063(9) 0.0247(6) Uani 1 1 d . . . . .
H158 H 0.7856 0.6816 0.0761 0.030 Uiso 1 1 calc R U . . .
C159 C 0.9232(2) 0.74221(12) 0.11716(10) 0.0274(7) Uani 1 1 d . . . . .
C160 C 0.9341(3) 0.75889(14) 0.08765(11) 0.0405(9) Uani 1 1 d . . . . .
H160 H 0.8750 0.7649 0.0747 0.049 Uiso 1 1 calc R U . . .
C161 C 1.0301(3) 0.76707(17) 0.07669(12) 0.0502(11) Uani 1 1 d . . . . .
H161 H 1.0370 0.7781 0.0560 0.060 Uiso 1 1 calc R U . . .
C162 C 1.1161(3) 0.75894(17) 0.09632(13) 0.0529(12) Uani 1 1 d . . . . .
H162 H 1.1824 0.7650 0.0894 0.063 Uiso 1 1 calc R U . . .
C163 C 1.1065(3) 0.74206(14) 0.12584(11) 0.0394(9) Uani 1 1 d . . . . .
H163 H 1.1657 0.7359 0.1386 0.047 Uiso 1 1 calc R U . . .
C164 C 1.0107(2) 0.73411(12) 0.13671(10) 0.0286(7) Uani 1 1 d . . . . .
C165 C 1.0764(2) 0.72604(11) 0.19702(9) 0.0239(6) Uani 1 1 d . . . . .
C166 C 1.1196(2) 0.77087(12) 0.22012(10) 0.0291(7) Uani 1 1 d . . . . .
H166 H 1.0964 0.7953 0.2145 0.035 Uiso 1 1 calc R U . . .
C167 C 1.1976(2) 0.78038(12) 0.25184(10) 0.0300(7) Uani 1 1 d . . . . .
H167 H 1.2295 0.8111 0.2680 0.036 Uiso 1 1 calc R U . . .
C168 C 1.2273(2) 0.74349(12) 0.25902(9) 0.0290(7) Uani 1 1 d . . . . .
H168 H 1.2813 0.7494 0.2803 0.035 Uiso 1 1 calc R U . . .
C169 C 1.1819(2) 0.69870(11) 0.23656(9) 0.0259(6) Uani 1 1 d . . . . .
H169 H 1.2040 0.6747 0.2431 0.031 Uiso 1 1 calc R U . . .
C170 C 1.1027(2) 0.68758(11) 0.20378(9) 0.0237(6) Uani 1 1 d . . . . .
C171 C 0.8173(3) 0.66908(11) 0.18680(10) 0.0296(7) Uani 1 1 d . . . . .
H17A H 0.7510 0.6642 0.1702 0.044 Uiso 1 1 calc R U . . .
H17B H 0.8087 0.6558 0.2068 0.044 Uiso 1 1 calc R U . . .
H17C H 0.8418 0.7023 0.2009 0.044 Uiso 1 1 calc R U . . .
C172 C 0.9157(3) 0.61818(12) 0.09269(10) 0.0376(8) Uani 1 1 d . . . . .
H17M H 0.8453 0.6158 0.0801 0.056 Uiso 1 1 calc R U . . .
H17N H 0.9614 0.6405 0.0871 0.056 Uiso 1 1 calc R U . . .
H17O H 0.9392 0.5879 0.0815 0.056 Uiso 1 1 calc R U . . .
C173 C 0.7023(3) 0.54316(13) 0.07760(11) 0.0425(9) Uani 1 1 d . . . . .
H17X H 0.6469 0.5177 0.0622 0.064 Uiso 1 1 calc R U . . .
H17V H 0.6740 0.5723 0.0876 0.064 Uiso 1 1 calc R U . . .
H17W H 0.7542 0.5444 0.0600 0.064 Uiso 1 1 calc R U . . .
C174 C 0.8013(3) 0.47267(12) 0.11608(12) 0.0429(9) Uani 1 1 d . . . . .
H17S H 0.7447 0.4486 0.0990 0.064 Uiso 1 1 calc R U . . .
H17T H 0.8641 0.4677 0.1031 0.064 Uiso 1 1 calc R U . . .
H17U H 0.8129 0.4713 0.1426 0.064 Uiso 1 1 calc R U . . .
C175 C 0.7210(3) 0.75956(12) 0.27185(9) 0.0304(7) Uani 1 1 d . . . . .
H17D H 0.7775 0.7850 0.2790 0.046 Uiso 1 1 calc R U . . .
H17E H 0.6870 0.7633 0.2958 0.046 Uiso 1 1 calc R U . . .
H17F H 0.7484 0.7301 0.2623 0.046 Uiso 1 1 calc R U . . .
C176 C 0.5894(3) 0.82197(12) 0.23658(12) 0.0410(9) Uani 1 1 d . . . . .
H17P H 0.6537 0.8433 0.2432 0.062 Uiso 1 1 calc R U . . .
H17Q H 0.5510 0.8203 0.2116 0.062 Uiso 1 1 calc R U . . .
H17R H 0.5477 0.8330 0.2588 0.062 Uiso 1 1 calc R U . . .
C177 C 0.8627(3) 0.80877(11) 0.21910(10) 0.0310(7) Uani 1 1 d . . . . .
H17J H 0.9164 0.8301 0.2158 0.046 Uiso 1 1 calc R U . . .
H17K H 0.8272 0.8257 0.2421 0.046 Uiso 1 1 calc R U . . .
H17L H 0.8943 0.7847 0.2243 0.046 Uiso 1 1 calc R U . . .
C178 C 0.7134(3) 0.81626(12) 0.14133(12) 0.0374(8) Uani 1 1 d . . . . .
H17G H 0.7708 0.8374 0.1399 0.056 Uiso 1 1 calc R U . . .
H17H H 0.6820 0.7953 0.1138 0.056 Uiso 1 1 calc R U . . .
H17I H 0.6618 0.8341 0.1559 0.056 Uiso 1 1 calc R U . . .
C181 C 0.5688(2) 0.28348(12) 0.31565(9) 0.0298(7) Uani 1 1 d . . . . .
H181 H 0.6259 0.3068 0.3158 0.036 Uiso 1 1 calc R U . . .
C182 C 0.6172(3) 0.24260(14) 0.31854(11) 0.0390(9) Uani 1 1 d . . . . .
H18A H 0.6631 0.2533 0.3442 0.059 Uiso 1 1 calc R U . . .
H18B H 0.5626 0.2187 0.3174 0.059 Uiso 1 1 calc R U . . .
H18C H 0.6568 0.2298 0.2958 0.059 Uiso 1 1 calc R U . . .
C183 C 0.5162(2) 0.30595(11) 0.35304(9) 0.0254(6) Uani 1 1 d . . . . .
C184 C 0.4144(2) 0.29286(10) 0.35689(9) 0.0231(6) Uani 1 1 d . . . . .
C185 C 0.3766(2) 0.31610(11) 0.39373(9) 0.0244(6) Uani 1 1 d . . . . .
C186 C 0.4428(3) 0.35013(11) 0.42723(10) 0.0285(7) Uani 1 1 d . . . . .
H186 H 0.4164 0.3652 0.4520 0.034 Uiso 1 1 calc R U . . .
C187 C 0.5458(3) 0.36204(11) 0.42463(10) 0.0297(7) Uani 1 1 d . . . . .
C188 C 0.5777(3) 0.34036(11) 0.38687(10) 0.0301(7) Uani 1 1 d . . . . .
H188 H 0.6462 0.3496 0.3838 0.036 Uiso 1 1 calc R U . . .
C189 C 0.6220(3) 0.39719(12) 0.46054(11) 0.0385(8) Uani 1 1 d . . . . .
C190 C 0.7134(3) 0.37352(14) 0.46776(13) 0.0487(10) Uani 1 1 d . . . . .
H19A H 0.7468 0.3619 0.4432 0.073 Uiso 1 1 calc R U . . .
H19B H 0.7631 0.3959 0.4903 0.073 Uiso 1 1 calc R U . . .
H19C H 0.6884 0.3477 0.4745 0.073 Uiso 1 1 calc R U . . .
C191 C 0.5719(4) 0.41482(17) 0.49940(13) 0.0631(13) Uani 1 1 d . . . . .
H19G H 0.5451 0.3886 0.5053 0.095 Uiso 1 1 calc R U . . .
H19H H 0.6232 0.4359 0.5220 0.095 Uiso 1 1 calc R U . . .
H19I H 0.5152 0.4312 0.4959 0.095 Uiso 1 1 calc R U . . .
C192 C 0.6645(4) 0.43758(14) 0.45072(15) 0.0596(13) Uani 1 1 d . . . . .
H19D H 0.6964 0.4258 0.4257 0.089 Uiso 1 1 calc R U . . .
H19E H 0.6082 0.4541 0.4470 0.089 Uiso 1 1 calc R U . . .
H19F H 0.7162 0.4588 0.4731 0.089 Uiso 1 1 calc R U . . .
C193 C 0.2703(2) 0.31038(11) 0.40090(9) 0.0249(6) Uani 1 1 d . . . . .
H193 H 0.2523 0.3313 0.4257 0.030 Uiso 1 1 calc R U . . .
C194 C 0.0972(2) 0.27848(11) 0.38890(9) 0.0265(6) Uani 1 1 d . . . . .
C195 C 0.0793(3) 0.26109(13) 0.41776(10) 0.0350(8) Uani 1 1 d . . . . .
H195 H 0.1331 0.2500 0.4289 0.042 Uiso 1 1 calc R U . . .
C196 C -0.0172(3) 0.25983(15) 0.43040(11) 0.0428(9) Uani 1 1 d . . . . .
H196 H -0.0292 0.2483 0.4504 0.051 Uiso 1 1 calc R U . . .
C197 C -0.0960(3) 0.27544(15) 0.41376(12) 0.0439(9) Uani 1 1 d . . . . .
H197 H -0.1625 0.2740 0.4220 0.053 Uiso 1 1 calc R U . . .
C198 C -0.0778(3) 0.29326(14) 0.38497(11) 0.0392(8) Uani 1 1 d . . . . .
H198 H -0.1314 0.3049 0.3743 0.047 Uiso 1 1 calc R U . . .
C199 C 0.0175(2) 0.29408(12) 0.37195(10) 0.0301(7) Uani 1 1 d . . . . .
C200 C -0.0380(2) 0.30802(12) 0.31329(10) 0.0286(7) Uani 1 1 d . . . . .
C201 C -0.1004(3) 0.26688(13) 0.29125(11) 0.0345(8) Uani 1 1 d . . . . .
H201 H -0.0914 0.2404 0.2965 0.041 Uiso 1 1 calc R U . . .
C202 C -0.1776(2) 0.26409(13) 0.26098(10) 0.0331(7) Uani 1 1 d . . . . .
H202 H -0.2224 0.2360 0.2458 0.040 Uiso 1 1 calc R U . . .
C203 C -0.1870(2) 0.30288(12) 0.25376(10) 0.0300(7) Uani 1 1 d . . . . .
H203 H -0.2399 0.3015 0.2337 0.036 Uiso 1 1 calc R U . . .
C204 C -0.1213(2) 0.34379(12) 0.27511(9) 0.0277(7) Uani 1 1 d . . . . .
H204 H -0.1280 0.3693 0.2683 0.033 Uiso 1 1 calc R U . . .
C205 C -0.0441(2) 0.34876(11) 0.30690(9) 0.0253(6) Uani 1 1 d . . . . .
C206 C 0.0138(2) 0.43020(11) 0.32434(9) 0.0270(7) Uani 1 1 d . . . . .
H206 H -0.0568 0.4268 0.3100 0.032 Uiso 1 1 calc R U . . .
C207 C 0.0263(3) 0.47278(12) 0.36494(10) 0.0343(8) Uani 1 1 d . . . . .
H20A H 0.0197 0.5004 0.3597 0.051 Uiso 1 1 calc R U . . .
H20B H -0.0272 0.4687 0.3810 0.051 Uiso 1 1 calc R U . . .
H20C H 0.0944 0.4763 0.3799 0.051 Uiso 1 1 calc R U . . .
C208 C 0.0912(2) 0.43393(10) 0.29648(9) 0.0229(6) Uani 1 1 d . . . . .
C209 C 0.1953(2) 0.43529(10) 0.30821(9) 0.0226(6) Uani 1 1 d . . . . .
C210 C 0.2675(2) 0.43317(10) 0.28156(9) 0.0223(6) Uani 1 1 d . . . . .
C211 C 0.2326(2) 0.43111(10) 0.24245(9) 0.0228(6) Uani 1 1 d . . . . .
H211 H 0.2811 0.4294 0.2241 0.027 Uiso 1 1 calc R U . . .
C212 C 0.1306(2) 0.43152(10) 0.23049(9) 0.0226(6) Uani 1 1 d . . . . .
C213 C 0.0609(2) 0.43251(10) 0.25826(9) 0.0238(6) Uani 1 1 d . . . . .
H213 H -0.0100 0.4322 0.2505 0.029 Uiso 1 1 calc R U . . .
C214 C 0.0910(3) 0.43113(11) 0.18919(9) 0.0275(7) Uani 1 1 d . . . . .
C215 C 0.1777(3) 0.43001(12) 0.16313(10) 0.0340(8) Uani 1 1 d . . . . .
H21A H 0.2099 0.4022 0.1582 0.051 Uiso 1 1 calc R U . . .
H21B H 0.1492 0.4297 0.1372 0.051 Uiso 1 1 calc R U . . .
H21C H 0.2295 0.4574 0.1774 0.051 Uiso 1 1 calc R U . . .
C216 C 0.0429(3) 0.47520(13) 0.19613(11) 0.0415(9) Uani 1 1 d . . . . .
H21G H -0.0129 0.4768 0.2127 0.062 Uiso 1 1 calc R U . . .
H21H H 0.0956 0.5023 0.2101 0.062 Uiso 1 1 calc R U . . .
H21I H 0.0153 0.4746 0.1699 0.062 Uiso 1 1 calc R U . . .
C217 C 0.0093(3) 0.38828(14) 0.16641(11) 0.0419(9) Uani 1 1 d . . . . .
H21D H -0.0463 0.3889 0.1830 0.063 Uiso 1 1 calc R U . . .
H21E H -0.0190 0.3884 0.1406 0.063 Uiso 1 1 calc R U . . .
H21F H 0.0410 0.3603 0.1612 0.063 Uiso 1 1 calc R U . . .
C218 C 0.3763(2) 0.43239(10) 0.29126(9) 0.0245(6) Uani 1 1 d . . . . .
H218 H 0.4160 0.4203 0.2697 0.029 Uiso 1 1 calc R U . . .
C219 C 0.5304(2) 0.44684(12) 0.33575(10) 0.0315(7) Uani 1 1 d . . . . .
C220 C 0.5908(3) 0.48885(14) 0.36099(11) 0.0422(9) Uani 1 1 d . . . . .
H220 H 0.5594 0.5159 0.3726 0.051 Uiso 1 1 calc R U . . .
C221 C 0.6958(3) 0.49102(17) 0.36895(12) 0.0539(11) Uani 1 1 d . . . . .
H221 H 0.7368 0.5196 0.3857 0.065 Uiso 1 1 calc R U . . .
C222 C 0.7414(3) 0.45173(18) 0.35259(12) 0.0533(12) Uani 1 1 d . . . . .
H222 H 0.8140 0.4534 0.3578 0.064 Uiso 1 1 calc R U . . .
C223 C 0.6823(3) 0.41009(15) 0.32879(11) 0.0406(9) Uani 1 1 d . . . . .
H223 H 0.7142 0.3831 0.3179 0.049 Uiso 1 1 calc R U . . .
C224 C 0.5755(2) 0.40713(12) 0.32044(10) 0.0301(7) Uani 1 1 d . . . . .
C225 C 0.5411(2) 0.33671(12) 0.26157(10) 0.0274(7) Uani 1 1 d . . . . .
C226 C 0.5723(2) 0.35547(12) 0.23499(10) 0.0290(7) Uani 1 1 d . . . . .
H226 H 0.5840 0.3880 0.2436 0.035 Uiso 1 1 calc R U . . .
C227 C 0.5866(3) 0.32724(13) 0.19632(10) 0.0330(8) Uani 1 1 d . . . . .
H227 H 0.6091 0.3402 0.1783 0.040 Uiso 1 1 calc R U . . .
C228 C 0.5679(3) 0.27975(13) 0.18368(10) 0.0353(8) Uani 1 1 d . . . . .
H228 H 0.5748 0.2598 0.1567 0.042 Uiso 1 1 calc R U . . .
C229 C 0.5391(3) 0.26170(12) 0.21095(10) 0.0322(7) Uani 1 1 d . . . . .
H229 H 0.5271 0.2291 0.2020 0.039 Uiso 1 1 calc R U . . .
C230 C 0.5268(2) 0.28909(11) 0.25111(9) 0.0268(7) Uani 1 1 d . . . . .
C231 C 0.2818(3) 0.18962(12) 0.36488(11) 0.0329(7) Uani 1 1 d . . . . .
H23D H 0.2209 0.1727 0.3693 0.049 Uiso 1 1 calc R U . . .
H23E H 0.3260 0.1677 0.3496 0.049 Uiso 1 1 calc R U . . .
H23F H 0.3201 0.2109 0.3911 0.049 Uiso 1 1 calc R U . . .
C232 C 0.1303(3) 0.20086(12) 0.28787(10) 0.0345(8) Uani 1 1 d . . . . .
H23J H 0.0720 0.1840 0.2938 0.052 Uiso 1 1 calc R U . . .
H23K H 0.1075 0.2266 0.2827 0.052 Uiso 1 1 calc R U . . .
H23L H 0.1571 0.1800 0.2639 0.052 Uiso 1 1 calc R U . . .
C233 C 0.3865(3) 0.16572(13) 0.26247(12) 0.0433(9) Uani 1 1 d . . . . .
H23M H 0.3164 0.1494 0.2580 0.065 Uiso 1 1 calc R U . . .
H23N H 0.4220 0.1500 0.2391 0.065 Uiso 1 1 calc R U . . .
H23O H 0.4241 0.1659 0.2870 0.065 Uiso 1 1 calc R U . . .
C234 C 0.2839(3) 0.23579(13) 0.22755(10) 0.0345(8) Uani 1 1 d . . . . .
H23G H 0.2196 0.2149 0.2228 0.052 Uiso 1 1 calc R U . . .
H23H H 0.2695 0.2677 0.2369 0.052 Uiso 1 1 calc R U . . .
H23I H 0.3144 0.2276 0.2023 0.052 Uiso 1 1 calc R U . . .
C235 C 0.4048(3) 0.46566(14) 0.41969(11) 0.0411(8) Uani 1 1 d . . . . .
H23X H 0.4670 0.4883 0.4326 0.062 Uiso 1 1 calc R U . . .
H23V H 0.3558 0.4694 0.4393 0.062 Uiso 1 1 calc R U . . .
H23W H 0.4232 0.4344 0.4103 0.062 Uiso 1 1 calc R U . . .
C236 C 0.3244(3) 0.53703(13) 0.37732(13) 0.0465(9) Uani 1 1 d . . . . .
H23S H 0.3868 0.5587 0.3921 0.070 Uiso 1 1 calc R U . . .
H23T H 0.3120 0.5362 0.3499 0.070 Uiso 1 1 calc R U . . .
H23U H 0.2655 0.5471 0.3917 0.070 Uiso 1 1 calc R U . . .
C237 C 0.1708(3) 0.40379(13) 0.41158(10) 0.0380(8) Uani 1 1 d . . . . .
H23P H 0.2392 0.3996 0.4212 0.057 Uiso 1 1 calc R U . . .
H23Q H 0.1636 0.4366 0.4235 0.057 Uiso 1 1 calc R U . . .
H23R H 0.1180 0.3864 0.4197 0.057 Uiso 1 1 calc R U . . .
C238 C 0.2278(3) 0.33784(11) 0.31250(10) 0.0313(7) Uani 1 1 d . . . . .
H23A H 0.2942 0.3365 0.3260 0.047 Uiso 1 1 calc R U . . .
H23B H 0.1869 0.3071 0.3007 0.047 Uiso 1 1 calc R U . . .
H23C H 0.2395 0.3484 0.2910 0.047 Uiso 1 1 calc R U . . .
C240 C 1.1044(10) 0.8971(5) 0.3186(3) 0.250(9) Uani 1 1 d . . . . .
H24A H 1.1426 0.8723 0.3188 0.375 Uiso 1 1 calc R U . . .
H24B H 1.0976 0.8969 0.2913 0.375 Uiso 1 1 calc R U . . .
H24C H 1.1415 0.9269 0.3381 0.375 Uiso 1 1 calc R U . . .
C241 C 0.9836(6) 0.8887(3) 0.33186(18) 0.106(2) Uani 1 1 d . . . . .
H24D H 0.9468 0.8583 0.3124 0.127 Uiso 1 1 calc R U . . .
H24E H 0.9907 0.8883 0.3592 0.127 Uiso 1 1 calc R U . . .
C242 C 0.9216(6) 0.9255(2) 0.33211(19) 0.101(2) Uani 1 1 d . . . . .
H24F H 0.9628 0.9556 0.3500 0.121 Uiso 1 1 calc R U . . .
H24G H 0.9142 0.9245 0.3043 0.121 Uiso 1 1 calc R U . . .
C243 C 0.8180(5) 0.9254(2) 0.3447(2) 0.0878(18) Uani 1 1 d . . . . .
H24H H 0.7759 0.8956 0.3267 0.105 Uiso 1 1 calc R U . . .
H24I H 0.8247 0.9265 0.3725 0.105 Uiso 1 1 calc R U . . .
C244 C 0.7617(5) 0.9622(2) 0.34456(19) 0.0823(17) Uani 1 1 d . . . . .
H24J H 0.7068 0.9649 0.3621 0.099 Uiso 1 1 calc R U . . .
H24K H 0.8091 0.9917 0.3561 0.099 Uiso 1 1 calc R U . . .
C245 C 0.7160(12) 0.9543(6) 0.3043(4) 0.288(9) Uani 1 1 d . . . . .
H24L H 0.6558 0.9705 0.3062 0.432 Uiso 1 1 calc DR U . . .
H24M H 0.6947 0.9212 0.2884 0.432 Uiso 1 1 calc R U . . .
H24N H 0.7666 0.9661 0.2910 0.432 Uiso 1 1 calc R U . . .
C25A C 1.1572(13) 0.8595(7) 0.7862(6) 0.153(5) Uiso 0.5 1 d D . P A 1
H25P H 1.1992 0.8353 0.7849 0.230 Uiso 0.5 1 calc R U P A 1
H25O H 1.1221 0.8525 0.7591 0.230 Uiso 0.5 1 calc R U P A 1
H25N H 1.2016 0.8894 0.7963 0.230 Uiso 0.5 1 calc R U P A 1
C250 C 1.0787(9) 0.8615(4) 0.8144(4) 0.181(4) Uiso 1 1 d D . . A 1
H25A H 1.1129 0.8686 0.8420 0.217 Uiso 1 1 calc R U . A 1
H25B H 1.0330 0.8316 0.8046 0.217 Uiso 1 1 calc R U . A 1
C251 C 1.0173(8) 0.8995(2) 0.8148(2) 0.163(5) Uani 1 1 d D . . A 1
H25C H 1.0609 0.9297 0.8303 0.195 Uiso 1 1 calc R U . A 1
H25D H 1.0013 0.8964 0.7866 0.195 Uiso 1 1 calc R U . A 1
C252 C 0.9205(8) 0.8996(3) 0.8323(2) 0.238(10) Uani 1 1 d D . . A 1
H25E H 0.9360 0.9036 0.8608 0.285 Uiso 1 1 calc R U . A 1
H25F H 0.8767 0.8694 0.8172 0.285 Uiso 1 1 calc R U . A 1
C253 C 0.8618(6) 0.9375(3) 0.83105(19) 0.139(4) Uani 1 1 d D . . A 1
H25G H 0.9057 0.9676 0.8465 0.166 Uiso 1 1 calc R U . A 1
H25H H 0.8482 0.9338 0.8025 0.166 Uiso 1 1 calc R U . A 1
C254 C 0.7611(7) 0.9386(4) 0.8479(2) 0.207(7) Uani 1 1 d D . . A 1
H25I H 0.7741 0.9447 0.8770 0.248 Uiso 1 1 calc R U . A 1
H25J H 0.7177 0.9081 0.8336 0.248 Uiso 1 1 calc R U . A 1
C25B C 0.7025(14) 0.9770(7) 0.8429(6) 0.153(5) Uiso 0.5 1 d D . P A 1
H25K H 0.6372 0.9771 0.8542 0.230 Uiso 0.5 1 calc R U P A 1
H25L H 0.7451 1.0072 0.8575 0.230 Uiso 0.5 1 calc R U P A 1
H25M H 0.6887 0.9707 0.8141 0.230 Uiso 0.5 1 calc R U P A 1
C260 C 0.6591(3) 0.46859(15) 0.23445(16) 0.0520(11) Uani 1 1 d . . . . .
C261 C 0.6370(4) 0.50105(16) 0.27080(17) 0.0592(12) Uani 1 1 d . . . . .
H261 H 0.6883 0.5130 0.2938 0.071 Uiso 1 1 calc R U . . .
C262 C 0.5417(4) 0.51651(17) 0.27430(19) 0.0653(14) Uani 1 1 d . . . . .
H262 H 0.5279 0.5387 0.2994 0.078 Uiso 1 1 calc R U . . .
C263 C 0.4682(4) 0.49912(18) 0.2409(2) 0.0680(16) Uani 1 1 d . . . . .
H263 H 0.4029 0.5095 0.2430 0.082 Uiso 1 1 calc R U . . .
C264 C 0.4871(4) 0.46690(19) 0.2044(2) 0.0681(15) Uani 1 1 d . . . . .
H264 H 0.4351 0.4550 0.1816 0.082 Uiso 1 1 calc R U . . .
C265 C 0.5832(4) 0.45194(16) 0.20128(16) 0.0610(12) Uani 1 1 d . . . . .
H265 H 0.5968 0.4300 0.1760 0.073 Uiso 1 1 calc R U . . .
C266 C 0.7626(4) 0.45192(18) 0.2319(2) 0.0769(17) Uani 1 1 d . . . . .
H26A H 0.8055 0.4677 0.2583 0.115 Uiso 1 1 calc R U . . .
H26B H 0.7532 0.4185 0.2244 0.115 Uiso 1 1 calc R U . . .
H26C H 0.7965 0.4587 0.2114 0.115 Uiso 1 1 calc R U . . .
C270 C 0.4571(6) 0.9394(3) 0.6606(2) 0.111(3) Uani 1 1 d . . . . .
C271 C 0.5238(8) 0.9272(3) 0.6856(3) 0.127(3) Uani 1 1 d . . . . .
H271 H 0.4970 0.9045 0.6944 0.152 Uiso 1 1 calc R U . . .
C272 C 0.6272(8) 0.9462(3) 0.6982(4) 0.156(4) Uani 1 1 d . . . . .
H272 H 0.6698 0.9384 0.7163 0.187 Uiso 1 1 calc R U . . .
C273 C 0.6645(8) 0.9777(3) 0.6825(3) 0.126(3) Uani 1 1 d . . . . .
H273 H 0.7349 0.9911 0.6899 0.151 Uiso 1 1 calc R U . . .
C274 C 0.6028(8) 0.9899(3) 0.6567(3) 0.125(3) Uani 1 1 d . . . . .
H274 H 0.6309 1.0113 0.6466 0.150 Uiso 1 1 calc R U . . .
C275 C 0.4954(8) 0.9701(3) 0.6452(2) 0.111(3) Uani 1 1 d . . . . .
H275 H 0.4521 0.9780 0.6274 0.133 Uiso 1 1 calc R U . . .
C276 C 0.3496(6) 0.9188(3) 0.6494(3) 0.149(4) Uani 1 1 d . . . . .
H27D H 0.3350 0.8980 0.6628 0.224 Uiso 1 1 calc R U . . .
H27E H 0.3057 0.9431 0.6578 0.224 Uiso 1 1 calc R U . . .
H27F H 0.3356 0.9013 0.6199 0.224 Uiso 1 1 calc R U . . .
C280 C 0.3480(13) 1.0476(5) 0.7671(4) 0.120(2) Uiso 0.5 1 d D U P . .
H28N H 0.4097 1.0624 0.7612 0.180 Uiso 0.5 1 calc R U P . .
H28L H 0.2926 1.0664 0.7693 0.180 Uiso 0.5 1 calc R U P . .
H28M H 0.3261 1.0169 0.7453 0.180 Uiso 0.5 1 calc R U P . .
C281 C 0.3721(13) 1.0430(5) 0.8064(5) 0.120(2) Uiso 0.5 1 d D U P . .
H28A H 0.4469 1.0417 0.8103 0.144 Uiso 0.5 1 calc R U P . .
H28B H 0.3590 1.0717 0.8285 0.144 Uiso 0.5 1 calc R U P . .
C282 C 0.3184(13) 1.0043(4) 0.8121(4) 0.120(2) Uiso 0.5 1 d D U P . .
H28C H 0.2442 1.0072 0.8119 0.144 Uiso 0.5 1 calc R U P . .
H28D H 0.3447 1.0059 0.8391 0.144 Uiso 0.5 1 calc R U P . .
C283 C 0.3301(12) 0.9592(4) 0.7811(5) 0.120(2) Uiso 0.5 1 d D U P . .
H28E H 0.4039 0.9555 0.7826 0.144 Uiso 0.5 1 calc R U P . .
H28F H 0.3082 0.9584 0.7541 0.144 Uiso 0.5 1 calc R U P . .
C284 C 0.2686(12) 0.9186(4) 0.7853(5) 0.120(2) Uiso 0.5 1 d D U P . .
H28G H 0.1943 0.9187 0.7784 0.144 Uiso 0.5 1 calc R U P . .
H28H H 0.2803 0.9224 0.8139 0.144 Uiso 0.5 1 calc R U P . .
C285 C 0.2988(12) 0.8720(4) 0.7575(5) 0.120(2) Uiso 0.5 1 d D U P . .
H28I H 0.2576 0.8469 0.7611 0.180 Uiso 0.5 1 calc R U P . .
H28J H 0.2860 0.8679 0.7292 0.180 Uiso 0.5 1 calc R U P . .
H28K H 0.3721 0.8716 0.7647 0.180 Uiso 0.5 1 calc R U P . .
C290 C 0.6362(13) 1.0904(6) 0.7984(5) 0.1181(19) Uiso 0.5 1 d . U P B 2
C291 C 0.6603(13) 1.0988(6) 0.8461(5) 0.1181(19) Uiso 0.5 1 d . U P B 2
H291 H 0.6863 1.1296 0.8644 0.142 Uiso 0.5 1 calc R U P B 2
C292 C 0.6486(13) 1.0687(6) 0.8625(5) 0.1181(19) Uiso 0.5 1 d . U P B 2
H292 H 0.6492 1.0801 0.8910 0.142 Uiso 0.5 1 calc R U P B 2
C293 C 0.6347(12) 1.0192(6) 0.8394(5) 0.1181(19) Uiso 0.5 1 d . U P B 2
H293 H 0.6356 0.9979 0.8518 0.142 Uiso 0.5 1 calc R U P B 2
C294 C 0.6197(12) 1.0050(6) 0.7964(5) 0.1181(19) Uiso 0.5 1 d . U P B 2
H294 H 0.6067 0.9734 0.7781 0.142 Uiso 0.5 1 calc R U P B 2
C295 C 0.6256(12) 1.0438(6) 0.7820(5) 0.1181(19) Uiso 0.5 1 d . U P B 2
H295 H 0.6205 1.0319 0.7533 0.142 Uiso 0.5 1 calc R U P B 2
C296 C 0.6551(12) 1.1184(5) 0.7775(5) 0.1181(19) Uiso 0.5 1 d . U P B 2
H29A H 0.6595 1.1508 0.7962 0.177 Uiso 0.5 1 calc R U P B 2
H29B H 0.7202 1.1131 0.7663 0.177 Uiso 0.5 1 calc R U P B 2
H29C H 0.5989 1.1107 0.7554 0.177 Uiso 0.5 1 calc R U P B 2
N1 N 0.50964(19) 0.74477(8) 0.97774(7) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.81307(18) 0.76359(8) 0.88714(7) 0.0196(5) Uani 1 1 d . . . . .
N3 N 1.05373(18) 0.87834(9) 1.01147(7) 0.0224(5) Uani 1 1 d . . . . .
N4 N 0.68723(19) 0.92743(8) 1.05760(8) 0.0257(5) Uani 1 1 d . . . . .
N5 N 0.50907(18) 0.74332(8) 0.47165(7) 0.0194(5) Uani 1 1 d . . . . .
N6 N 0.82398(18) 0.76161(8) 0.38589(7) 0.0184(5) Uani 1 1 d . . . . .
N7 N 1.05263(18) 0.87744(8) 0.51157(7) 0.0212(5) Uani 1 1 d . . . . .
N8 N 0.67970(19) 0.92640(8) 0.54989(7) 0.0225(5) Uani 1 1 d . . . . .
N9 N 1.05132(19) 0.64453(9) 0.17865(8) 0.0254(5) Uani 1 1 d . . . . .
N10 N 0.67418(19) 0.54995(8) 0.16583(8) 0.0227(5) Uani 1 1 d . . . . .
N11 N 0.51668(19) 0.71247(8) 0.21618(7) 0.0213(5) Uani 1 1 d . . . . .
N12 N 0.82280(19) 0.73342(9) 0.12780(8) 0.0235(5) Uani 1 1 d . . . . .
N13 N 0.4996(2) 0.26878(10) 0.27764(8) 0.0291(6) Uani 1 1 d . . . . .
N14 N 0.19807(19) 0.27897(9) 0.37604(8) 0.0249(5) Uani 1 1 d . . . . .
N15 N 0.4214(2) 0.44758(9) 0.32831(8) 0.0265(5) Uani 1 1 d . . . . .
N16 N 0.0233(2) 0.38775(9) 0.33075(8) 0.0282(6) Uani 1 1 d . . . . .
O1 O 0.65056(15) 0.73785(6) 0.92276(6) 0.0185(4) Uani 1 1 d . . . . .
O2 O 0.99445(16) 0.80443(8) 0.94215(6) 0.0276(5) Uani 1 1 d . . . . .
O3 O 0.87810(15) 0.92231(7) 1.03163(6) 0.0217(4) Uani 1 1 d . . . . .
O4 O 0.55244(15) 0.84102(7) 1.02725(6) 0.0233(4) Uani 1 1 d . . . . .
O5 O 0.65526(15) 0.73476(6) 0.41809(6) 0.0186(4) Uani 1 1 d . . . . .
O6 O 0.99770(15) 0.80101(8) 0.44381(6) 0.0248(4) Uani 1 1 d . . . . .
O7 O 0.87498(15) 0.92140(7) 0.52756(6) 0.0204(4) Uani 1 1 d . . . . .
O8 O 0.54874(15) 0.83992(6) 0.52002(6) 0.0201(4) Uani 1 1 d . . . . .
O9 O 0.87103(16) 0.57800(7) 0.15507(6) 0.0238(4) Uani 1 1 d . . . . .
O10 O 0.54278(17) 0.61917(7) 0.19629(6) 0.0267(5) Uani 1 1 d . . . . .
O11 O 0.65996(15) 0.73948(6) 0.17407(6) 0.0186(4) Uani 1 1 d . . . . .
O12 O 0.99527(16) 0.71517(8) 0.16464(6) 0.0267(5) Uani 1 1 d . . . . .
O13 O 0.35200(15) 0.25720(7) 0.32523(6) 0.0224(4) Uani 1 1 d . . . . .
O14 O 0.04055(16) 0.31214(9) 0.34393(7) 0.0330(5) Uani 1 1 d . . . . .
O15 O 0.22473(16) 0.43588(7) 0.34595(6) 0.0251(4) Uani 1 1 d . . . . .
O16 O 0.51455(17) 0.36526(8) 0.29919(7) 0.0300(5) Uani 1 1 d . . . . .
Al1 Al 0.61170(7) 0.71020(3) 0.95985(3) 0.02270(19) Uani 1 1 d . . . . .
Al2 Al 0.74612(7) 0.70801(3) 0.89058(3) 0.02088(18) Uani 1 1 d . . . . .
Al3 Al 0.91883(7) 0.87027(3) 0.98513(3) 0.02156(18) Uani 1 1 d . . . . .
Al4 Al 0.77856(7) 0.95840(3) 1.03234(3) 0.0288(2) Uani 1 1 d . . . . .
Al5 Al 0.61096(7) 0.70790(3) 0.45526(3) 0.02035(18) Uani 1 1 d . . . . .
Al6 Al 0.75794(7) 0.70607(3) 0.38966(3) 0.01991(18) Uani 1 1 d . . . . .
Al7 Al 0.91966(7) 0.86813(3) 0.48299(3) 0.02021(18) Uani 1 1 d . . . . .
Al8 Al 0.77291(7) 0.95488(3) 0.52364(3) 0.02267(19) Uani 1 1 d . . . . .
Al9 Al 0.91796(7) 0.63896(3) 0.15192(3) 0.0245(2) Uani 1 1 d . . . . .
Al10 Al 0.76566(8) 0.53324(3) 0.12319(3) 0.0254(2) Uani 1 1 d . . . . .
Al11 Al 0.62117(7) 0.76015(3) 0.22887(3) 0.02131(18) Uani 1 1 d . . . . .
Al12 Al 0.76421(7) 0.78051(3) 0.16996(3) 0.02303(19) Uani 1 1 d . . . . .
Al13 Al 0.23846(7) 0.22469(3) 0.33416(3) 0.02393(19) Uani 1 1 d . . . . .
Al14 Al 0.38043(7) 0.22999(3) 0.26892(3) 0.0269(2) Uani 1 1 d . . . . .
Al15 Al 0.34238(8) 0.47543(3) 0.37371(3) 0.0275(2) Uani 1 1 d . . . . .
Al16 Al 0.15371(7) 0.38106(4) 0.35210(3) 0.0278(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.469(4) . ?
C1 C3 1.523(4) . ?
C1 C2 1.542(4) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.381(4) . ?
C3 C4 1.407(4) . ?
C4 O1 1.387(3) . ?
C4 C5 1.412(4) . ?
C5 C6 1.405(4) . ?
C5 C13 1.447(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 C9 1.536(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.519(5) . ?
C9 C11 1.534(5) . ?
C9 C10 1.537(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11Z 0.9800 . ?
C11 H11Y 0.9800 . ?
C11 H11X 0.9800 . ?
C12 H12X 0.9800 . ?
C12 H12Y 0.9800 . ?
C12 H12Z 0.9800 . ?
C13 N2 1.286(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 C19 1.400(4) . ?
C14 N2 1.442(4) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 O2 1.387(3) . ?
C20 C21 1.367(4) . ?
C20 C25 1.417(4) . ?
C20 O2 1.419(3) . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.414(4) . ?
C24 H24 0.9500 . ?
C25 N3 1.381(4) . ?
C26 N3 1.473(4) . ?
C26 C28 1.516(4) . ?
C26 C27 1.535(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.383(4) . ?
C28 C29 1.398(4) . ?
C29 O3 1.389(3) . ?
C29 C30 1.396(4) . ?
C30 C31 1.407(4) . ?
C30 C38 1.451(4) . ?
C31 C32 1.386(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(4) . ?
C32 C34 1.531(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.521(5) . ?
C34 C36 1.526(5) . ?
C34 C37 1.537(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N4 1.288(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.389(4) . ?
C39 C40 1.404(4) . ?
C39 N4 1.436(4) . ?
C40 C41 1.377(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 O4 1.378(3) . ?
C45 C46 1.386(4) . ?
C45 O4 1.401(3) . ?
C45 C50 1.408(4) . ?
C46 C47 1.386(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(4) . ?
C49 H49 0.9500 . ?
C50 N1 1.402(4) . ?
C51 Al1 1.957(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 Al1 1.991(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 Al2 1.956(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 Al2 1.949(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 Al3 1.966(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 Al3 1.963(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Al4 1.936(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 Al4 1.962(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 N5 1.465(3) . ?
C61 C63 1.525(4) . ?
C61 C62 1.536(4) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.389(4) . ?
C63 C64 1.407(4) . ?
C64 O5 1.387(3) . ?
C64 C65 1.413(4) . ?
C65 C66 1.409(4) . ?
C65 C73 1.444(4) . ?
C66 C67 1.373(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.401(4) . ?
C67 C69 1.534(4) . ?
C68 H68 0.9500 . ?
C69 C71 1.528(5) . ?
C69 C72 1.533(4) . ?
C69 C70 1.540(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N6 1.291(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(4) . ?
C74 C79 1.391(4) . ?
C74 N6 1.447(3) . ?
C75 C76 1.392(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.377(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.392(4) . ?
C78 H78 0.9500 . ?
C79 O6 1.386(3) . ?
C80 C81 1.366(4) . ?
C80 C85 1.412(4) . ?
C80 O6 1.419(3) . ?
C81 C82 1.396(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.385(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.385(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.413(4) . ?
C84 H84 0.9500 . ?
C85 N7 1.386(4) . ?
C86 N7 1.474(4) . ?
C86 C88 1.517(4) . ?
C86 C87 1.535(4) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.385(4) . ?
C88 C89 1.401(4) . ?
C89 O7 1.380(3) . ?
C89 C90 1.399(4) . ?
C90 C91 1.412(4) . ?
C90 C98 1.456(4) . ?
C91 C92 1.382(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.402(4) . ?
C92 C94 1.535(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.515(5) . ?
C94 C97 1.535(5) . ?
C94 C96 1.538(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
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 N8 1.299(4) . ?
C98 H98 0.9500 . ?
C99 C104 1.389(4) . ?
C99 C100 1.401(4) . ?
C99 N8 1.438(4) . ?
C100 C101 1.388(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.385(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.377(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(4) . ?
C103 H103 0.9500 . ?
C104 O8 1.373(3) . ?
C105 C106 1.388(4) . ?
C105 O8 1.399(3) . ?
C105 C110 1.404(4) . ?
C106 C107 1.386(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.377(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.400(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.402(4) . ?
C109 H109 0.9500 . ?
C110 N5 1.403(3) . ?
C111 Al5 1.968(3) . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 Al5 1.986(3) . ?
C112 H11P 0.9800 . ?
C112 H11Q 0.9800 . ?
C112 H11R 0.9800 . ?
C113 Al6 1.959(3) . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 Al6 1.950(3) . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 Al7 1.966(3) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 Al7 1.962(3) . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 Al8 1.944(3) . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C118 Al8 1.945(3) . ?
C118 H11$ 0.9800 . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C121 N9 1.467(4) . ?
C121 C123 1.522(4) . ?
C121 C122 1.534(5) . ?
C121 H121 1.0000 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 C128 1.390(4) . ?
C123 C124 1.394(4) . ?
C124 O9 1.377(3) . ?
C124 C125 1.409(4) . ?
C125 C126 1.423(4) . ?
C125 C133 1.448(4) . ?
C126 C127 1.383(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.406(4) . ?
C127 C129 1.531(4) . ?
C128 H128 0.9500 . ?
C129 C131 1.524(5) . ?
C129 C130 1.539(5) . ?
C129 C132 1.550(4) . ?
C130 H13G 0.9800 . ?
C130 H13H 0.9800 . ?
C130 H13I 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 N10 1.299(4) . ?
C133 H133 0.9500 . ?
C134 C139 1.395(4) . ?
C134 C135 1.399(4) . ?
C134 N10 1.431(4) . ?
C135 C136 1.379(5) . ?
C135 H135 0.9500 . ?
C136 C137 1.378(5) . ?
C136 H136 0.9500 . ?
C137 C138 1.396(5) . ?
C137 H137 0.9500 . ?
C138 C139 1.391(4) . ?
C138 H138 0.9500 . ?
C139 O10 1.382(4) . ?
C140 C141 1.385(4) . ?
C140 O10 1.399(3) . ?
C140 C145 1.407(4) . ?
C141 C142 1.395(5) . ?
C141 H141 0.9500 . ?
C142 C143 1.374(5) . ?
C142 H142 0.9500 . ?
C143 C144 1.391(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.400(4) . ?
C144 H144 0.9500 . ?
C145 N11 1.402(3) . ?
C146 N11 1.467(4) . ?
C146 C148 1.514(4) . ?
C146 C147 1.531(4) . ?
C146 H146 1.0000 . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C148 C153 1.386(4) . ?
C148 C149 1.401(4) . ?
C149 O11 1.388(3) . ?
C149 C150 1.417(4) . ?
C150 C151 1.407(4) . ?
C150 C158 1.441(4) . ?
C151 C152 1.380(4) . ?
C151 H151 0.9500 . ?
C152 C153 1.392(4) . ?
C152 C154 1.536(4) . ?
C153 H153 0.9500 . ?
C154 C157 1.527(4) . ?
C154 C156 1.533(6) . ?
C154 C155 1.533(5) . ?
C155 H15G 0.9800 . ?
C155 H15H 0.9800 . ?
C155 H15I 0.9800 . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C156 H15F 0.9800 . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C158 N12 1.298(4) . ?
C158 H158 0.9500 . ?
C159 C160 1.380(4) . ?
C159 C164 1.401(4) . ?
C159 N12 1.439(4) . ?
C160 C161 1.387(5) . ?
C160 H160 0.9500 . ?
C161 C162 1.388(5) . ?
C161 H161 0.9500 . ?
C162 C163 1.383(5) . ?
C162 H162 0.9500 . ?
C163 C164 1.381(4) . ?
C163 H163 0.9500 . ?
C164 O12 1.386(3) . ?
C165 C166 1.371(5) . ?
C165 C170 1.410(4) . ?
C165 O12 1.426(4) . ?
C166 C167 1.392(4) . ?
C166 H166 0.9500 . ?
C167 C168 1.385(5) . ?
C167 H167 0.9500 . ?
C168 C169 1.374(5) . ?
C168 H168 0.9500 . ?
C169 C170 1.419(4) . ?
C169 H169 0.9500 . ?
C170 N9 1.376(4) . ?
C171 Al9 1.960(3) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 Al9 1.976(3) . ?
C172 H17M 0.9800 . ?
C172 H17N 0.9800 . ?
C172 H17O 0.9800 . ?
C173 Al10 1.939(4) . ?
C173 H17X 0.9800 . ?
C173 H17V 0.9800 . ?
C173 H17W 0.9800 . ?
C174 Al10 1.954(4) . ?
C174 H17S 0.9800 . ?
C174 H17T 0.9800 . ?
C174 H17U 0.9800 . ?
C175 Al11 1.960(3) . ?
C175 H17D 0.9800 . ?
C175 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
C176 Al11 1.970(3) . ?
C176 H17P 0.9800 . ?
C176 H17Q 0.9800 . ?
C176 H17R 0.9800 . ?
C177 Al12 1.944(3) . ?
C177 H17J 0.9800 . ?
C177 H17K 0.9800 . ?
C177 H17L 0.9800 . ?
C178 Al12 1.947(3) . ?
C178 H17G 0.9800 . ?
C178 H17H 0.9800 . ?
C178 H17I 0.9800 . ?
C181 N13 1.464(4) . ?
C181 C183 1.520(4) . ?
C181 C182 1.542(5) . ?
C181 H181 1.0000 . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C183 C184 1.398(4) . ?
C183 C188 1.398(4) . ?
C184 O13 1.382(4) . ?
C184 C185 1.406(4) . ?
C185 C186 1.416(4) . ?
C185 C193 1.452(4) . ?
C186 C187 1.392(5) . ?
C186 H186 0.9500 . ?
C187 C188 1.389(5) . ?
C187 C189 1.537(5) . ?
C188 H188 0.9500 . ?
C189 C191 1.527(6) . ?
C189 C192 1.532(5) . ?
C189 C190 1.539(5) . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 H19G 0.9800 . ?
C191 H19H 0.9800 . ?
C191 H19I 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C193 N14 1.293(4) . ?
C193 H193 0.9500 . ?
C194 C195 1.388(4) . ?
C194 C199 1.402(4) . ?
C194 N14 1.443(4) . ?
C195 C196 1.387(5) . ?
C195 H195 0.9500 . ?
C196 C197 1.387(5) . ?
C196 H196 0.9500 . ?
C197 C198 1.396(5) . ?
C197 H197 0.9500 . ?
C198 C199 1.378(4) . ?
C198 H198 0.9500 . ?
C199 O14 1.389(3) . ?
C200 C201 1.372(5) . ?
C200 O14 1.409(4) . ?
C200 C205 1.415(4) . ?
C201 C202 1.401(5) . ?
C201 H201 0.9500 . ?
C202 C203 1.375(5) . ?
C202 H202 0.9500 . ?
C203 C204 1.384(5) . ?
C203 H203 0.9500 . ?
C204 C205 1.419(4) . ?
C204 H204 0.9500 . ?
C205 N16 1.372(4) . ?
C206 N16 1.475(4) . ?
C206 C208 1.520(4) . ?
C206 C207 1.539(5) . ?
C206 H206 1.0000 . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
C208 C213 1.391(4) . ?
C208 C209 1.392(4) . ?
C209 O15 1.382(3) . ?
C209 C210 1.398(4) . ?
C210 C211 1.426(4) . ?
C210 C218 1.450(4) . ?
C211 C212 1.379(4) . ?
C211 H211 0.9500 . ?
C212 C213 1.410(4) . ?
C212 C214 1.538(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.534(4) . ?
C214 C216 1.537(4) . ?
C214 C217 1.541(5) . ?
C215 H21A 0.9800 . ?
C215 H21B 0.9800 . ?
C215 H21C 0.9800 . ?
C216 H21G 0.9800 . ?
C216 H21H 0.9800 . ?
C216 H21I 0.9800 . ?
C217 H21D 0.9800 . ?
C217 H21E 0.9800 . ?
C217 H21F 0.9800 . ?
C218 N15 1.299(4) . ?
C218 H218 0.9500 . ?
C219 C224 1.382(5) . ?
C219 C220 1.400(5) . ?
C219 N15 1.442(4) . ?
C220 C221 1.377(6) . ?
C220 H220 0.9500 . ?
C221 C222 1.379(7) . ?
C221 H221 0.9500 . ?
C222 C223 1.374(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.400(5) . ?
C223 H223 0.9500 . ?
C224 O16 1.374(4) . ?
C225 C226 1.387(4) . ?
C225 C230 1.399(5) . ?
C225 O16 1.403(4) . ?
C226 C227 1.373(5) . ?
C226 H226 0.9500 . ?
C227 C228 1.385(5) . ?
C227 H227 0.9500 . ?
C228 C229 1.385(4) . ?
C228 H228 0.9500 . ?
C229 C230 1.402(5) . ?
C229 H229 0.9500 . ?
C230 N13 1.404(4) . ?
C231 Al13 1.954(3) . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C232 Al13 1.949(3) . ?
C232 H23J 0.9800 . ?
C232 H23K 0.9800 . ?
C232 H23L 0.9800 . ?
C233 Al14 1.978(4) . ?
C233 H23M 0.9800 . ?
C233 H23N 0.9800 . ?
C233 H23O 0.9800 . ?
C234 Al14 1.961(3) . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C235 Al15 1.945(4) . ?
C235 H23X 0.9800 . ?
C235 H23V 0.9800 . ?
C235 H23W 0.9800 . ?
C236 Al15 1.954(4) . ?
C236 H23S 0.9800 . ?
C236 H23T 0.9800 . ?
C236 H23U 0.9800 . ?
C237 Al16 1.967(3) . ?
C237 H23P 0.9800 . ?
C237 H23Q 0.9800 . ?
C237 H23R 0.9800 . ?
C238 Al16 1.960(3) . ?
C238 H23A 0.9800 . ?
C238 H23B 0.9800 . ?
C238 H23C 0.9800 . ?
C240 C241 1.725(15) . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C241 C242 1.491(9) . ?
C241 H24D 0.9900 . ?
C241 H24E 0.9900 . ?
C242 C243 1.473(9) . ?
C242 H24F 0.9900 . ?
C242 H24G 0.9900 . ?
C243 C244 1.449(8) . ?
C243 H24H 0.9900 . ?
C243 H24I 0.9900 . ?
C244 C245 1.446(14) . ?
C244 H24J 0.9900 . ?
C244 H24K 0.9900 . ?
C245 H24L 0.9800 . ?
C245 H24M 0.9800 . ?
C245 H24N 0.9800 . ?
C25A C250 1.499(14) . ?
C25A H25P 0.9800 . ?
C25A H25O 0.9800 . ?
C25A H25N 0.9800 . ?
C250 C251 1.517(10) . ?
C250 H25A 0.9900 . ?
C250 H25B 0.9900 . ?
C251 C252 1.470(11) . ?
C251 H25C 0.9900 . ?
C251 H25D 0.9900 . ?
C252 C253 1.511(11) . ?
C252 H25E 0.9900 . ?
C252 H25F 0.9900 . ?
C253 C254 1.502(9) . ?
C253 H25G 0.9900 . ?
C253 H25H 0.9900 . ?
C254 C25B 1.571(14) . ?
C254 H25I 0.9900 . ?
C254 H25J 0.9900 . ?
C25B H25K 0.9800 . ?
C25B H25L 0.9800 . ?
C25B H25M 0.9800 . ?
C260 C265 1.384(6) . ?
C260 C261 1.391(7) . ?
C260 C266 1.507(6) . ?
C261 C262 1.390(7) . ?
C261 H261 0.9500 . ?
C262 C263 1.370(8) . ?
C262 H262 0.9500 . ?
C263 C264 1.376(8) . ?
C263 H263 0.9500 . ?
C264 C265 1.394(7) . ?
C264 H264 0.9500 . ?
C265 H265 0.9500 . ?
C266 H26A 0.9800 . ?
C266 H26B 0.9800 . ?
C266 H26C 0.9800 . ?
C270 C275 1.377(11) . ?
C270 C271 1.400(10) . ?
C270 C276 1.452(11) . ?
C271 C272 1.395(12) . ?
C271 H271 0.9500 . ?
C272 C273 1.403(12) . ?
C272 H272 0.9500 . ?
C273 C274 1.381(10) . ?
C273 H273 0.9500 . ?
C274 C275 1.446(12) . ?
C274 H274 0.9500 . ?
C275 H275 0.9500 . ?
C276 H27D 0.9800 . ?
C276 H27E 0.9800 . ?
C276 H27F 0.9800 . ?
C280 C281 1.499(14) . ?
C280 H28N 0.9800 . ?
C280 H28L 0.9800 . ?
C280 H28M 0.9800 . ?
C281 C282 1.453(13) . ?
C281 H28A 0.9900 . ?
C281 H28B 0.9900 . ?
C282 C283 1.466(14) . ?
C282 H28C 0.9900 . ?
C282 H28D 0.9900 . ?
C283 C284 1.521(14) . ?
C283 H28E 0.9900 . ?
C283 H28F 0.9900 . ?
C284 C285 1.543(14) . ?
C284 H28G 0.9900 . ?
C284 H28H 0.9900 . ?
C285 H28I 0.9800 . ?
C285 H28J 0.9800 . ?
C285 H28K 0.9800 . ?
C290 C295 1.35(2) . ?
C290 C296 1.39(2) . ?
C290 C291 1.64(2) . ?
C291 C292 1.31(2) . ?
C291 H291 0.9500 . ?
C292 C293 1.45(2) . ?
C292 H292 0.9500 . ?
C293 C294 1.43(2) . ?
C293 H293 0.9500 . ?
C294 C295 1.52(2) . ?
C294 H294 0.9500 . ?
C295 H295 0.9500 . ?
C296 H29A 0.9800 . ?
C296 H29B 0.9800 . ?
C296 H29C 0.9800 . ?
N1 Al1 1.820(3) . ?
N2 Al2 1.952(2) . ?
N3 Al3 1.888(3) . ?
N4 Al4 1.979(3) . ?
N5 Al5 1.824(2) . ?
N6 Al6 1.952(2) . ?
N7 Al7 1.892(3) . ?
N8 Al8 1.971(3) . ?
N9 Al9 1.890(3) . ?
N10 Al10 1.975(3) . ?
N11 Al11 1.827(3) . ?
N12 Al12 1.947(3) . ?
N13 Al14 1.820(3) . ?
N14 Al13 1.953(3) . ?
N15 Al15 1.971(3) . ?
N16 Al16 1.891(3) . ?
O1 Al2 1.857(2) . ?
O1 Al1 1.950(2) . ?
O3 Al4 1.823(2) . ?
O3 Al3 1.997(2) . ?
O5 Al6 1.858(2) . ?
O5 Al5 1.956(2) . ?
O7 Al8 1.827(2) . ?
O7 Al7 2.005(2) . ?
O9 Al10 1.825(2) . ?
O9 Al9 2.028(2) . ?
O11 Al12 1.856(2) . ?
O11 Al11 1.958(2) . ?
O12 Al9 2.386(2) . ?
O13 Al13 1.857(2) . ?
O13 Al14 1.960(2) . ?
O15 Al15 1.831(2) . ?
O15 Al16 1.998(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 C1 C3 113.1(2) . . ?
N1 C1 C2 111.5(2) . . ?
C3 C1 C2 109.5(2) . . ?
N1 C1 H1 107.5 . . ?
C3 C1 H1 107.5 . . ?
C2 C1 H1 107.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 118.6(3) . . ?
C8 C3 C1 116.9(2) . . ?
C4 C3 C1 124.4(2) . . ?
O1 C4 C3 120.9(2) . . ?
O1 C4 C5 120.3(2) . . ?
C3 C4 C5 118.8(2) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C13 115.2(2) . . ?
C4 C5 C13 125.1(2) . . ?
C7 C6 C5 122.5(3) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 115.7(3) . . ?
C6 C7 C9 124.5(3) . . ?
C8 C7 C9 119.8(3) . . ?
C3 C8 C7 124.5(3) . . ?
C3 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
C12 C9 C11 108.9(3) . . ?
C12 C9 C7 111.7(3) . . ?
C11 C9 C7 108.7(3) . . ?
C12 C9 C10 109.2(3) . . ?
C11 C9 C10 108.4(3) . . ?
C7 C9 C10 109.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11Z 109.5 . . ?
C9 C11 H11Y 109.5 . . ?
H11Z C11 H11Y 109.5 . . ?
C9 C11 H11X 109.5 . . ?
H11Z C11 H11X 109.5 . . ?
H11Y C11 H11X 109.5 . . ?
C9 C12 H12X 109.5 . . ?
C9 C12 H12Y 109.5 . . ?
H12X C12 H12Y 109.5 . . ?
C9 C12 H12Z 109.5 . . ?
H12X C12 H12Z 109.5 . . ?
H12Y C12 H12Z 109.5 . . ?
N2 C13 C5 125.8(3) . . ?
N2 C13 H13 117.1 . . ?
C5 C13 H13 117.1 . . ?
C15 C14 C19 119.9(3) . . ?
C15 C14 N2 118.5(3) . . ?
C19 C14 N2 121.5(2) . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
O2 C19 C18 122.1(3) . . ?
O2 C19 C14 118.4(3) . . ?
C18 C19 C14 119.5(3) . . ?
C21 C20 C25 123.9(3) . . ?
C21 C20 O2 121.6(3) . . ?
C25 C20 O2 114.4(3) . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
N3 C25 C24 127.2(3) . . ?
N3 C25 C20 118.4(3) . . ?
C24 C25 C20 114.4(3) . . ?
N3 C26 C28 109.2(2) . . ?
N3 C26 C27 111.3(2) . . ?
C28 C26 C27 113.0(3) . . ?
N3 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.0(3) . . ?
C33 C28 C26 122.9(3) . . ?
C29 C28 C26 118.9(3) . . ?
O3 C29 C30 120.9(3) . . ?
O3 C29 C28 118.7(2) . . ?
C30 C29 C28 120.4(3) . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 C38 123.1(3) . . ?
C31 C30 C38 117.3(3) . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 116.5(3) . . ?
C31 C32 C34 123.0(3) . . ?
C33 C32 C34 120.5(3) . . ?
C28 C33 C32 123.8(3) . . ?
C28 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
C35 C34 C36 108.6(3) . . ?
C35 C34 C32 111.7(3) . . ?
C36 C34 C32 108.8(3) . . ?
C35 C34 C37 109.2(3) . . ?
C36 C34 C37 109.6(3) . . ?
C32 C34 C37 108.9(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C30 123.5(3) . . ?
N4 C38 H38 118.2 . . ?
C30 C38 H38 118.2 . . ?
C44 C39 C40 118.9(3) . . ?
C44 C39 N4 124.2(3) . . ?
C40 C39 N4 116.8(3) . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.6(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
O4 C44 C43 120.6(3) . . ?
O4 C44 C39 119.4(3) . . ?
C43 C44 C39 119.9(3) . . ?
C46 C45 O4 120.3(3) . . ?
C46 C45 C50 122.2(3) . . ?
O4 C45 C50 117.4(2) . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 119.6(3) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 119.7(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 122.8(3) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
N1 C50 C49 120.4(3) . . ?
N1 C50 C45 124.1(2) . . ?
C49 C50 C45 115.5(3) . . ?
Al1 C51 H51A 109.5 . . ?
Al1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Al1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Al1 C52 H52A 109.5 . . ?
Al1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Al1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Al2 C53 H53A 109.5 . . ?
Al2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Al2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Al2 C54 H54A 109.5 . . ?
Al2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Al2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Al3 C55 H55A 109.5 . . ?
Al3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Al3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Al3 C56 H56A 109.5 . . ?
Al3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Al3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Al4 C57 H57A 109.5 . . ?
Al4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Al4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Al4 C58 H58A 109.5 . . ?
Al4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Al4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C61 C63 113.4(2) . . ?
N5 C61 C62 111.0(2) . . ?
C63 C61 C62 110.0(2) . . ?
N5 C61 H61 107.4 . . ?
C63 C61 H61 107.4 . . ?
C62 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 118.1(2) . . ?
C68 C63 C61 116.6(2) . . ?
C64 C63 C61 125.2(2) . . ?
O5 C64 C63 121.6(2) . . ?
O5 C64 C65 119.9(2) . . ?
C63 C64 C65 118.5(2) . . ?
C66 C65 C64 120.1(2) . . ?
C66 C65 C73 114.5(2) . . ?
C64 C65 C73 125.3(2) . . ?
C67 C66 C65 122.6(3) . . ?
C67 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C66 C67 C68 115.5(2) . . ?
C66 C67 C69 123.2(3) . . ?
C68 C67 C69 121.3(3) . . ?
C63 C68 C67 125.0(3) . . ?
C63 C68 H68 117.5 . . ?
C67 C68 H68 117.5 . . ?
C71 C69 C72 108.7(3) . . ?
C71 C69 C67 108.9(2) . . ?
C72 C69 C67 111.6(2) . . ?
C71 C69 C70 109.4(3) . . ?
C72 C69 C70 108.0(3) . . ?
C67 C69 C70 110.2(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N6 C73 C65 126.1(2) . . ?
N6 C73 H73 116.9 . . ?
C65 C73 H73 116.9 . . ?
C75 C74 C79 120.2(3) . . ?
C75 C74 N6 118.9(3) . . ?
C79 C74 N6 120.9(2) . . ?
C74 C75 C76 120.0(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 119.5(3) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C76 C77 C78 121.0(3) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C79 119.6(3) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
O6 C79 C74 118.0(2) . . ?
O6 C79 C78 122.3(3) . . ?
C74 C79 C78 119.6(3) . . ?
C81 C80 C85 124.0(3) . . ?
C81 C80 O6 121.4(3) . . ?
C85 C80 O6 114.5(3) . . ?
C80 C81 C82 120.0(3) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 118.3(3) . . ?
C83 C82 H82 120.9 . . ?
C81 C82 H82 120.9 . . ?
C82 C83 C84 121.3(3) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
C83 C84 C85 122.0(3) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 H84 119.0 . . ?
N7 C85 C80 118.5(3) . . ?
N7 C85 C84 127.0(3) . . ?
C80 C85 C84 114.5(3) . . ?
N7 C86 C88 108.5(2) . . ?
N7 C86 C87 111.2(2) . . ?
C88 C86 C87 113.2(3) . . ?
N7 C86 H86 107.9 . . ?
C88 C86 H86 107.9 . . ?
C87 C86 H86 107.9 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 118.5(3) . . ?
C93 C88 C86 122.1(3) . . ?
C89 C88 C86 119.1(3) . . ?
O7 C89 C90 121.3(3) . . ?
O7 C89 C88 118.5(2) . . ?
C90 C89 C88 120.0(3) . . ?
C89 C90 C91 119.3(3) . . ?
C89 C90 C98 123.1(3) . . ?
C91 C90 C98 117.6(3) . . ?
C92 C91 C90 121.9(3) . . ?
C92 C91 H91 119.0 . . ?
C90 C91 H91 119.0 . . ?
C91 C92 C93 116.8(3) . . ?
C91 C92 C94 123.4(3) . . ?
C93 C92 C94 119.7(3) . . ?
C88 C93 C92 123.4(3) . . ?
C88 C93 H93 118.3 . . ?
C92 C93 H93 118.3 . . ?
C95 C94 C92 112.0(3) . . ?
C95 C94 C97 109.5(3) . . ?
C92 C94 C97 108.4(3) . . ?
C95 C94 C96 108.9(3) . . ?
C92 C94 C96 108.8(3) . . ?
C97 C94 C96 109.2(3) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N8 C98 C90 123.6(3) . . ?
N8 C98 H98 118.2 . . ?
C90 C98 H98 118.2 . . ?
C104 C99 C100 119.2(3) . . ?
C104 C99 N8 123.2(3) . . ?
C100 C99 N8 117.4(3) . . ?
C101 C100 C99 120.4(3) . . ?
C101 C100 H100 119.8 . . ?
C99 C100 H100 119.8 . . ?
C102 C101 C100 120.0(3) . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C103 C102 C101 119.8(3) . . ?
C103 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C102 C103 C104 120.9(3) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
O8 C104 C99 119.3(3) . . ?
O8 C104 C103 120.9(3) . . ?
C99 C104 C103 119.6(3) . . ?
C106 C105 O8 119.8(3) . . ?
C106 C105 C110 122.6(2) . . ?
O8 C105 C110 117.5(2) . . ?
C107 C106 C105 120.2(3) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C108 C107 C106 119.2(3) . . ?
C108 C107 H107 120.4 . . ?
C106 C107 H107 120.4 . . ?
C107 C108 C109 120.1(3) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 C110 122.4(3) . . ?
C108 C109 H109 118.8 . . ?
C110 C109 H109 118.8 . . ?
C109 C110 N5 120.3(3) . . ?
C109 C110 C105 115.4(3) . . ?
N5 C110 C105 124.2(2) . . ?
Al5 C111 H11G 109.5 . . ?
Al5 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
Al5 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
Al5 C112 H11P 109.5 . . ?
Al5 C112 H11Q 109.5 . . ?
H11P C112 H11Q 109.5 . . ?
Al5 C112 H11R 109.5 . . ?
H11P C112 H11R 109.5 . . ?
H11Q C112 H11R 109.5 . . ?
Al6 C113 H11J 109.5 . . ?
Al6 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
Al6 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
Al6 C114 H11D 109.5 . . ?
Al6 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
Al6 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
Al7 C115 H11A 109.5 . . ?
Al7 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
Al7 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
Al7 C116 H11M 109.5 . . ?
Al7 C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
Al7 C116 H11O 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
Al8 C117 H11S 109.5 . . ?
Al8 C117 H11T 109.5 . . ?
H11S C117 H11T 109.5 . . ?
Al8 C117 H11U 109.5 . . ?
H11S C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
Al8 C118 H11$ 109.5 . . ?
Al8 C118 H11V 109.5 . . ?
H11$ C118 H11V 109.5 . . ?
Al8 C118 H11W 109.5 . . ?
H11$ C118 H11W 109.5 . . ?
H11V C118 H11W 109.5 . . ?
N9 C121 C123 108.1(2) . . ?
N9 C121 C122 111.5(3) . . ?
C123 C121 C122 114.1(3) . . ?
N9 C121 H121 107.6 . . ?
C123 C121 H121 107.6 . . ?
C122 C121 H121 107.6 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C128 C123 C124 118.4(3) . . ?
C128 C123 C121 121.5(3) . . ?
C124 C123 C121 119.7(3) . . ?
O9 C124 C123 118.3(3) . . ?
O9 C124 C125 120.9(3) . . ?
C123 C124 C125 120.6(3) . . ?
C124 C125 C126 118.2(3) . . ?
C124 C125 C133 123.8(3) . . ?
C126 C125 C133 117.9(3) . . ?
C127 C126 C125 122.5(3) . . ?
C127 C126 H126 118.7 . . ?
C125 C126 H126 118.7 . . ?
C126 C127 C128 116.3(3) . . ?
C126 C127 C129 123.6(3) . . ?
C128 C127 C129 120.0(3) . . ?
C123 C128 C127 123.8(3) . . ?
C123 C128 H128 118.1 . . ?
C127 C128 H128 118.1 . . ?
C131 C129 C127 111.9(3) . . ?
C131 C129 C130 110.0(3) . . ?
C127 C129 C130 108.9(3) . . ?
C131 C129 C132 109.0(3) . . ?
C127 C129 C132 108.9(3) . . ?
C130 C129 C132 108.1(3) . . ?
C129 C130 H13G 109.5 . . ?
C129 C130 H13H 109.5 . . ?
H13G C130 H13H 109.5 . . ?
C129 C130 H13I 109.5 . . ?
H13G C130 H13I 109.5 . . ?
H13H C130 H13I 109.5 . . ?
C129 C131 H13A 109.5 . . ?
C129 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C129 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C129 C132 H13D 109.5 . . ?
C129 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C129 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
N10 C133 C125 123.5(3) . . ?
N10 C133 H133 118.2 . . ?
C125 C133 H133 118.2 . . ?
C139 C134 C135 118.4(3) . . ?
C139 C134 N10 124.8(3) . . ?
C135 C134 N10 116.8(3) . . ?
C136 C135 C134 121.0(3) . . ?
C136 C135 H135 119.5 . . ?
C134 C135 H135 119.5 . . ?
C137 C136 C135 120.4(3) . . ?
C137 C136 H136 119.8 . . ?
C135 C136 H136 119.8 . . ?
C136 C137 C138 119.6(3) . . ?
C136 C137 H137 120.2 . . ?
C138 C137 H137 120.2 . . ?
C139 C138 C137 120.1(3) . . ?
C139 C138 H138 120.0 . . ?
C137 C138 H138 120.0 . . ?
O10 C139 C138 121.2(3) . . ?
O10 C139 C134 118.2(3) . . ?
C138 C139 C134 120.4(3) . . ?
C141 C140 O10 120.4(3) . . ?
C141 C140 C145 121.8(3) . . ?
O10 C140 C145 117.4(2) . . ?
C140 C141 C142 119.8(3) . . ?
C140 C141 H141 120.1 . . ?
C142 C141 H141 120.1 . . ?
C143 C142 C141 119.7(3) . . ?
C143 C142 H142 120.2 . . ?
C141 C142 H142 120.2 . . ?
C142 C143 C144 120.0(3) . . ?
C142 C143 H143 120.0 . . ?
C144 C143 H143 120.0 . . ?
C143 C144 C145 122.1(3) . . ?
C143 C144 H144 118.9 . . ?
C145 C144 H144 118.9 . . ?
C144 C145 N11 120.4(3) . . ?
C144 C145 C140 116.2(3) . . ?
N11 C145 C140 123.4(2) . . ?
N11 C146 C148 114.2(2) . . ?
N11 C146 C147 111.6(3) . . ?
C148 C146 C147 109.2(2) . . ?
N11 C146 H146 107.2 . . ?
C148 C146 H146 107.2 . . ?
C147 C146 H146 107.2 . . ?
C146 C147 H14A 109.5 . . ?
C146 C147 H14B 109.5 . . ?
H14A C147 H14B 109.5 . . ?
C146 C147 H14C 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C153 C148 C149 118.0(3) . . ?
C153 C148 C146 117.3(3) . . ?
C149 C148 C146 124.5(3) . . ?
O11 C149 C148 121.7(2) . . ?
O11 C149 C150 119.7(2) . . ?
C148 C149 C150 118.6(3) . . ?
C151 C150 C149 120.0(3) . . ?
C151 C150 C158 114.4(3) . . ?
C149 C150 C158 125.6(3) . . ?
C152 C151 C150 122.3(3) . . ?
C152 C151 H151 118.9 . . ?
C150 C151 H151 118.9 . . ?
C151 C152 C153 115.5(3) . . ?
C151 C152 C154 123.2(3) . . ?
C153 C152 C154 121.3(3) . . ?
C148 C153 C152 125.4(3) . . ?
C148 C153 H153 117.3 . . ?
C152 C153 H153 117.3 . . ?
C157 C154 C156 108.9(3) . . ?
C157 C154 C155 108.5(3) . . ?
C156 C154 C155 109.9(3) . . ?
C157 C154 C152 109.1(3) . . ?
C156 C154 C152 109.0(3) . . ?
C155 C154 C152 111.4(3) . . ?
C154 C155 H15G 109.5 . . ?
C154 C155 H15H 109.5 . . ?
H15G C155 H15H 109.5 . . ?
C154 C155 H15I 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
C154 C156 H15D 109.5 . . ?
C154 C156 H15E 109.5 . . ?
H15D C156 H15E 109.5 . . ?
C154 C156 H15F 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C154 C157 H15A 109.5 . . ?
C154 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C154 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
N12 C158 C150 125.6(3) . . ?
N12 C158 H158 117.2 . . ?
C150 C158 H158 117.2 . . ?
C160 C159 C164 119.5(3) . . ?
C160 C159 N12 120.1(3) . . ?
C164 C159 N12 120.4(3) . . ?
C159 C160 C161 120.9(3) . . ?
C159 C160 H160 119.6 . . ?
C161 C160 H160 119.6 . . ?
C160 C161 C162 119.1(3) . . ?
C160 C161 H161 120.5 . . ?
C162 C161 H161 120.5 . . ?
C163 C162 C161 120.8(3) . . ?
C163 C162 H162 119.6 . . ?
C161 C162 H162 119.6 . . ?
C164 C163 C162 119.9(3) . . ?
C164 C163 H163 120.1 . . ?
C162 C163 H163 120.1 . . ?
C163 C164 O12 122.6(3) . . ?
C163 C164 C159 119.9(3) . . ?
O12 C164 C159 117.3(3) . . ?
C166 C165 C170 124.6(3) . . ?
C166 C165 O12 121.0(3) . . ?
C170 C165 O12 114.4(3) . . ?
C165 C166 C167 119.6(3) . . ?
C165 C166 H166 120.2 . . ?
C167 C166 H166 120.2 . . ?
C168 C167 C166 117.7(3) . . ?
C168 C167 H167 121.1 . . ?
C166 C167 H167 121.1 . . ?
C169 C168 C167 122.6(3) . . ?
C169 C168 H168 118.7 . . ?
C167 C168 H168 118.7 . . ?
C168 C169 C170 121.3(3) . . ?
C168 C169 H169 119.3 . . ?
C170 C169 H169 119.3 . . ?
N9 C170 C165 118.3(3) . . ?
N9 C170 C169 127.5(3) . . ?
C165 C170 C169 114.1(3) . . ?
Al9 C171 H17A 109.5 . . ?
Al9 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
Al9 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
Al9 C172 H17M 109.5 . . ?
Al9 C172 H17N 109.5 . . ?
H17M C172 H17N 109.5 . . ?
Al9 C172 H17O 109.5 . . ?
H17M C172 H17O 109.5 . . ?
H17N C172 H17O 109.5 . . ?
Al10 C173 H17X 109.5 . . ?
Al10 C173 H17V 109.5 . . ?
H17X C173 H17V 109.5 . . ?
Al10 C173 H17W 109.5 . . ?
H17X C173 H17W 109.5 . . ?
H17V C173 H17W 109.5 . . ?
Al10 C174 H17S 109.5 . . ?
Al10 C174 H17T 109.5 . . ?
H17S C174 H17T 109.5 . . ?
Al10 C174 H17U 109.5 . . ?
H17S C174 H17U 109.5 . . ?
H17T C174 H17U 109.5 . . ?
Al11 C175 H17D 109.5 . . ?
Al11 C175 H17E 109.5 . . ?
H17D C175 H17E 109.5 . . ?
Al11 C175 H17F 109.5 . . ?
H17D C175 H17F 109.5 . . ?
H17E C175 H17F 109.5 . . ?
Al11 C176 H17P 109.5 . . ?
Al11 C176 H17Q 109.5 . . ?
H17P C176 H17Q 109.5 . . ?
Al11 C176 H17R 109.5 . . ?
H17P C176 H17R 109.5 . . ?
H17Q C176 H17R 109.5 . . ?
Al12 C177 H17J 109.5 . . ?
Al12 C177 H17K 109.5 . . ?
H17J C177 H17K 109.5 . . ?
Al12 C177 H17L 109.5 . . ?
H17J C177 H17L 109.5 . . ?
H17K C177 H17L 109.5 . . ?
Al12 C178 H17G 109.5 . . ?
Al12 C178 H17H 109.5 . . ?
H17G C178 H17H 109.5 . . ?
Al12 C178 H17I 109.5 . . ?
H17G C178 H17I 109.5 . . ?
H17H C178 H17I 109.5 . . ?
N13 C181 C183 113.1(3) . . ?
N13 C181 C182 111.1(3) . . ?
C183 C181 C182 109.0(2) . . ?
N13 C181 H181 107.8 . . ?
C183 C181 H181 107.8 . . ?
C182 C181 H181 107.8 . . ?
C181 C182 H18A 109.5 . . ?
C181 C182 H18B 109.5 . . ?
H18A C182 H18B 109.5 . . ?
C181 C182 H18C 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C184 C183 C188 118.2(3) . . ?
C184 C183 C181 125.2(3) . . ?
C188 C183 C181 116.5(3) . . ?
O13 C184 C183 120.7(3) . . ?
O13 C184 C185 120.3(3) . . ?
C183 C184 C185 119.0(3) . . ?
C184 C185 C186 120.3(3) . . ?
C184 C185 C193 125.5(3) . . ?
C186 C185 C193 114.1(3) . . ?
C187 C186 C185 121.5(3) . . ?
C187 C186 H186 119.3 . . ?
C185 C186 H186 119.3 . . ?
C188 C187 C186 116.0(3) . . ?
C188 C187 C189 120.4(3) . . ?
C186 C187 C189 123.6(3) . . ?
C187 C188 C183 124.8(3) . . ?
C187 C188 H188 117.6 . . ?
C183 C188 H188 117.6 . . ?
C191 C189 C192 110.4(4) . . ?
C191 C189 C187 111.4(3) . . ?
C192 C189 C187 110.2(3) . . ?
C191 C189 C190 108.1(3) . . ?
C192 C189 C190 107.8(3) . . ?
C187 C189 C190 108.9(3) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
H19A C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C189 C191 H19G 109.5 . . ?
C189 C191 H19H 109.5 . . ?
H19G C191 H19H 109.5 . . ?
C189 C191 H19I 109.5 . . ?
H19G C191 H19I 109.5 . . ?
H19H C191 H19I 109.5 . . ?
C189 C192 H19D 109.5 . . ?
C189 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C189 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
N14 C193 C185 125.0(3) . . ?
N14 C193 H193 117.5 . . ?
C185 C193 H193 117.5 . . ?
C195 C194 C199 120.1(3) . . ?
C195 C194 N14 118.9(3) . . ?
C199 C194 N14 121.0(3) . . ?
C196 C195 C194 120.1(3) . . ?
C196 C195 H195 120.0 . . ?
C194 C195 H195 120.0 . . ?
C195 C196 C197 119.8(3) . . ?
C195 C196 H196 120.1 . . ?
C197 C196 H196 120.1 . . ?
C196 C197 C198 120.1(3) . . ?
C196 C197 H197 119.9 . . ?
C198 C197 H197 119.9 . . ?
C199 C198 C197 120.2(3) . . ?
C199 C198 H198 119.9 . . ?
C197 C198 H198 119.9 . . ?
C198 C199 O14 122.7(3) . . ?
C198 C199 C194 119.5(3) . . ?
O14 C199 C194 117.6(3) . . ?
C201 C200 O14 121.3(3) . . ?
C201 C200 C205 124.0(3) . . ?
O14 C200 C205 114.7(3) . . ?
C200 C201 C202 119.6(3) . . ?
C200 C201 H201 120.2 . . ?
C202 C201 H201 120.2 . . ?
C203 C202 C201 118.5(3) . . ?
C203 C202 H202 120.7 . . ?
C201 C202 H202 120.7 . . ?
C202 C203 C204 121.5(3) . . ?
C202 C203 H203 119.2 . . ?
C204 C203 H203 119.2 . . ?
C203 C204 C205 122.0(3) . . ?
C203 C204 H204 119.0 . . ?
C205 C204 H204 119.0 . . ?
N16 C205 C200 118.6(3) . . ?
N16 C205 C204 127.2(3) . . ?
C200 C205 C204 114.2(3) . . ?
N16 C206 C208 108.0(2) . . ?
N16 C206 C207 111.3(2) . . ?
C208 C206 C207 113.5(3) . . ?
N16 C206 H206 108.0 . . ?
C208 C206 H206 108.0 . . ?
C207 C206 H206 108.0 . . ?
C206 C207 H20A 109.5 . . ?
C206 C207 H20B 109.5 . . ?
H20A C207 H20B 109.5 . . ?
C206 C207 H20C 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C213 C208 C209 118.7(3) . . ?
C213 C208 C206 122.1(3) . . ?
C209 C208 C206 119.0(3) . . ?
O15 C209 C208 118.4(3) . . ?
O15 C209 C210 120.6(3) . . ?
C208 C209 C210 120.9(3) . . ?
C209 C210 C211 118.4(3) . . ?
C209 C210 C218 123.6(3) . . ?
C211 C210 C218 118.0(3) . . ?
C212 C211 C210 122.1(3) . . ?
C212 C211 H211 118.9 . . ?
C210 C211 H211 118.9 . . ?
C211 C212 C213 116.9(3) . . ?
C211 C212 C214 123.4(3) . . ?
C213 C212 C214 119.6(3) . . ?
C208 C213 C212 122.9(3) . . ?
C208 C213 H213 118.5 . . ?
C212 C213 H213 118.5 . . ?
C215 C214 C216 107.7(3) . . ?
C215 C214 C212 112.2(3) . . ?
C216 C214 C212 109.1(2) . . ?
C215 C214 C217 109.2(3) . . ?
C216 C214 C217 109.9(3) . . ?
C212 C214 C217 108.7(3) . . ?
C214 C215 H21A 109.5 . . ?
C214 C215 H21B 109.5 . . ?
H21A C215 H21B 109.5 . . ?
C214 C215 H21C 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
C214 C216 H21G 109.5 . . ?
C214 C216 H21H 109.5 . . ?
H21G C216 H21H 109.5 . . ?
C214 C216 H21I 109.5 . . ?
H21G C216 H21I 109.5 . . ?
H21H C216 H21I 109.5 . . ?
C214 C217 H21D 109.5 . . ?
C214 C217 H21E 109.5 . . ?
H21D C217 H21E 109.5 . . ?
C214 C217 H21F 109.5 . . ?
H21D C217 H21F 109.5 . . ?
H21E C217 H21F 109.5 . . ?
N15 C218 C210 122.6(3) . . ?
N15 C218 H218 118.7 . . ?
C210 C218 H218 118.7 . . ?
C224 C219 C220 119.9(3) . . ?
C224 C219 N15 123.3(3) . . ?
C220 C219 N15 116.7(3) . . ?
C221 C220 C219 120.0(4) . . ?
C221 C220 H220 120.0 . . ?
C219 C220 H220 120.0 . . ?
C220 C221 C222 120.1(4) . . ?
C220 C221 H221 119.9 . . ?
C222 C221 H221 119.9 . . ?
C223 C222 C221 120.2(4) . . ?
C223 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
C222 C223 C224 120.6(4) . . ?
C222 C223 H223 119.7 . . ?
C224 C223 H223 119.7 . . ?
O16 C224 C219 119.7(3) . . ?
O16 C224 C223 121.1(3) . . ?
C219 C224 C223 119.1(3) . . ?
C226 C225 C230 122.3(3) . . ?
C226 C225 O16 120.1(3) . . ?
C230 C225 O16 117.4(3) . . ?
C227 C226 C225 120.4(3) . . ?
C227 C226 H226 119.8 . . ?
C225 C226 H226 119.8 . . ?
C226 C227 C228 119.6(3) . . ?
C226 C227 H227 120.2 . . ?
C228 C227 H227 120.2 . . ?
C229 C228 C227 119.1(3) . . ?
C229 C228 H228 120.5 . . ?
C227 C228 H228 120.5 . . ?
C228 C229 C230 123.4(3) . . ?
C228 C229 H229 118.3 . . ?
C230 C229 H229 118.3 . . ?
C225 C230 C229 115.1(3) . . ?
C225 C230 N13 124.1(3) . . ?
C229 C230 N13 120.8(3) . . ?
Al13 C231 H23D 109.5 . . ?
Al13 C231 H23E 109.5 . . ?
H23D C231 H23E 109.5 . . ?
Al13 C231 H23F 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
Al13 C232 H23J 109.5 . . ?
Al13 C232 H23K 109.5 . . ?
H23J C232 H23K 109.5 . . ?
Al13 C232 H23L 109.5 . . ?
H23J C232 H23L 109.5 . . ?
H23K C232 H23L 109.5 . . ?
Al14 C233 H23M 109.5 . . ?
Al14 C233 H23N 109.5 . . ?
H23M C233 H23N 109.5 . . ?
Al14 C233 H23O 109.5 . . ?
H23M C233 H23O 109.5 . . ?
H23N C233 H23O 109.5 . . ?
Al14 C234 H23G 109.5 . . ?
Al14 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
Al14 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
Al15 C235 H23X 109.5 . . ?
Al15 C235 H23V 109.5 . . ?
H23X C235 H23V 109.5 . . ?
Al15 C235 H23W 109.5 . . ?
H23X C235 H23W 109.5 . . ?
H23V C235 H23W 109.5 . . ?
Al15 C236 H23S 109.5 . . ?
Al15 C236 H23T 109.5 . . ?
H23S C236 H23T 109.5 . . ?
Al15 C236 H23U 109.5 . . ?
H23S C236 H23U 109.5 . . ?
H23T C236 H23U 109.5 . . ?
Al16 C237 H23P 109.5 . . ?
Al16 C237 H23Q 109.5 . . ?
H23P C237 H23Q 109.5 . . ?
Al16 C237 H23R 109.5 . . ?
H23P C237 H23R 109.5 . . ?
H23Q C237 H23R 109.5 . . ?
Al16 C238 H23A 109.5 . . ?
Al16 C238 H23B 109.5 . . ?
H23A C238 H23B 109.5 . . ?
Al16 C238 H23C 109.5 . . ?
H23A C238 H23C 109.5 . . ?
H23B C238 H23C 109.5 . . ?
C241 C240 H24A 109.5 . . ?
C241 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C241 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C242 C241 C240 112.0(7) . . ?
C242 C241 H24D 109.2 . . ?
C240 C241 H24D 109.2 . . ?
C242 C241 H24E 109.2 . . ?
C240 C241 H24E 109.2 . . ?
H24D C241 H24E 107.9 . . ?
C243 C242 C241 119.8(6) . . ?
C243 C242 H24F 107.4 . . ?
C241 C242 H24F 107.4 . . ?
C243 C242 H24G 107.4 . . ?
C241 C242 H24G 107.4 . . ?
H24F C242 H24G 106.9 . . ?
C244 C243 C242 117.3(6) . . ?
C244 C243 H24H 108.0 . . ?
C242 C243 H24H 108.0 . . ?
C244 C243 H24I 108.0 . . ?
C242 C243 H24I 108.0 . . ?
H24H C243 H24I 107.2 . . ?
C245 C244 C243 112.4(9) . . ?
C245 C244 H24J 109.1 . . ?
C243 C244 H24J 109.1 . . ?
C245 C244 H24K 109.1 . . ?
C243 C244 H24K 109.1 . . ?
H24J C244 H24K 107.8 . . ?
C244 C245 H24L 109.5 . . ?
C244 C245 H24M 109.5 . . ?
H24L C245 H24M 109.5 . . ?
C244 C245 H24N 109.5 . . ?
H24L C245 H24N 109.5 . . ?
H24M C245 H24N 109.5 . . ?
C250 C25A H25P 109.5 . . ?
C250 C25A H25O 109.5 . . ?
H25P C25A H25O 109.5 . . ?
C250 C25A H25N 109.5 . . ?
H25P C25A H25N 109.5 . . ?
H25O C25A H25N 109.5 . . ?
C25A C250 C251 106.3(10) . . ?
C25A C250 H25A 110.5 . . ?
C251 C250 H25A 110.5 . . ?
C25A C250 H25B 110.5 . . ?
C251 C250 H25B 110.5 . . ?
H25A C250 H25B 108.7 . . ?
C252 C251 C250 114.8(8) . . ?
C252 C251 H25C 108.6 . . ?
C250 C251 H25C 108.6 . . ?
C252 C251 H25D 108.6 . . ?
C250 C251 H25D 108.6 . . ?
H25C C251 H25D 107.5 . . ?
C251 C252 C253 112.4(5) . . ?
C251 C252 H25E 109.1 . . ?
C253 C252 H25E 109.1 . . ?
C251 C252 H25F 109.1 . . ?
C253 C252 H25F 109.1 . . ?
H25E C252 H25F 107.9 . . ?
C254 C253 C252 114.5(6) . . ?
C254 C253 H25G 108.6 . . ?
C252 C253 H25G 108.6 . . ?
C254 C253 H25H 108.6 . . ?
C252 C253 H25H 108.6 . . ?
H25G C253 H25H 107.6 . . ?
C253 C254 C25B 110.9(9) . . ?
C253 C254 H25I 109.5 . . ?
C25B C254 H25I 109.5 . . ?
C253 C254 H25J 109.5 . . ?
C25B C254 H25J 109.5 . . ?
H25I C254 H25J 108.0 . . ?
C254 C25B H25K 109.5 . . ?
C254 C25B H25L 109.5 . . ?
H25K C25B H25L 109.5 . . ?
C254 C25B H25M 109.5 . . ?
H25K C25B H25M 109.5 . . ?
H25L C25B H25M 109.5 . . ?
C265 C260 C261 118.0(4) . . ?
C265 C260 C266 121.7(5) . . ?
C261 C260 C266 120.3(5) . . ?
C262 C261 C260 121.7(5) . . ?
C262 C261 H261 119.2 . . ?
C260 C261 H261 119.2 . . ?
C263 C262 C261 118.7(6) . . ?
C263 C262 H262 120.6 . . ?
C261 C262 H262 120.6 . . ?
C262 C263 C264 121.3(5) . . ?
C262 C263 H263 119.3 . . ?
C264 C263 H263 119.3 . . ?
C263 C264 C265 119.3(5) . . ?
C263 C264 H264 120.3 . . ?
C265 C264 H264 120.3 . . ?
C260 C265 C264 120.9(5) . . ?
C260 C265 H265 119.6 . . ?
C264 C265 H265 119.6 . . ?
C260 C266 H26A 109.5 . . ?
C260 C266 H26B 109.5 . . ?
H26A C266 H26B 109.5 . . ?
C260 C266 H26C 109.5 . . ?
H26A C266 H26C 109.5 . . ?
H26B C266 H26C 109.5 . . ?
C275 C270 C271 119.2(9) . . ?
C275 C270 C276 119.9(9) . . ?
C271 C270 C276 120.9(10) . . ?
C272 C271 C270 124.0(10) . . ?
C272 C271 H271 118.0 . . ?
C270 C271 H271 118.0 . . ?
C271 C272 C273 115.8(10) . . ?
C271 C272 H272 122.1 . . ?
C273 C272 H272 122.1 . . ?
C274 C273 C272 122.6(10) . . ?
C274 C273 H273 118.7 . . ?
C272 C273 H273 118.7 . . ?
C273 C274 C275 119.7(10) . . ?
C273 C274 H274 120.1 . . ?
C275 C274 H274 120.1 . . ?
C270 C275 C274 118.7(9) . . ?
C270 C275 H275 120.7 . . ?
C274 C275 H275 120.7 . . ?
C270 C276 H27D 109.5 . . ?
C270 C276 H27E 109.5 . . ?
H27D C276 H27E 109.5 . . ?
C270 C276 H27F 109.5 . . ?
H27D C276 H27F 109.5 . . ?
H27E C276 H27F 109.5 . . ?
C281 C280 H28N 109.5 . . ?
C281 C280 H28L 109.5 . . ?
H28N C280 H28L 109.5 . . ?
C281 C280 H28M 109.5 . . ?
H28N C280 H28M 109.5 . . ?
H28L C280 H28M 109.5 . . ?
C282 C281 C280 119.1(12) . . ?
C282 C281 H28A 107.5 . . ?
C280 C281 H28A 107.5 . . ?
C282 C281 H28B 107.5 . . ?
C280 C281 H28B 107.5 . . ?
H28A C281 H28B 107.0 . . ?
C281 C282 C283 113.6(12) . . ?
C281 C282 H28C 108.8 . . ?
C283 C282 H28C 108.8 . . ?
C281 C282 H28D 108.8 . . ?
C283 C282 H28D 108.8 . . ?
H28C C282 H28D 107.7 . . ?
C282 C283 C284 113.9(11) . . ?
C282 C283 H28E 108.8 . . ?
C284 C283 H28E 108.8 . . ?
C282 C283 H28F 108.8 . . ?
C284 C283 H28F 108.8 . . ?
H28E C283 H28F 107.7 . . ?
C283 C284 C285 112.0(11) . . ?
C283 C284 H28G 109.2 . . ?
C285 C284 H28G 109.2 . . ?
C283 C284 H28H 109.2 . . ?
C285 C284 H28H 109.2 . . ?
H28G C284 H28H 107.9 . . ?
C284 C285 H28I 109.5 . . ?
C284 C285 H28J 109.5 . . ?
H28I C285 H28J 109.5 . . ?
C284 C285 H28K 109.5 . . ?
H28I C285 H28K 109.5 . . ?
H28J C285 H28K 109.5 . . ?
C295 C290 C296 125.4(17) . . ?
C295 C290 C291 97.8(15) . . ?
C296 C290 C291 133.3(16) . . ?
C292 C291 C290 128.9(17) . . ?
C292 C291 H291 115.5 . . ?
C290 C291 H291 115.5 . . ?
C291 C292 C293 123.7(18) . . ?
C291 C292 H292 118.2 . . ?
C293 C292 H292 118.2 . . ?
C294 C293 C292 114.3(16) . . ?
C294 C293 H293 122.8 . . ?
C292 C293 H293 122.8 . . ?
C293 C294 C295 115.5(16) . . ?
C293 C294 H294 122.2 . . ?
C295 C294 H294 122.2 . . ?
C290 C295 C294 138.1(17) . . ?
C290 C295 H295 110.9 . . ?
C294 C295 H295 110.9 . . ?
C290 C296 H29A 109.5 . . ?
C290 C296 H29B 109.5 . . ?
H29A C296 H29B 109.5 . . ?
C290 C296 H29C 109.5 . . ?
H29A C296 H29C 109.5 . . ?
H29B C296 H29C 109.5 . . ?
C50 N1 C1 115.5(2) . . ?
C50 N1 Al1 124.5(2) . . ?
C1 N1 Al1 119.91(19) . . ?
C13 N2 C14 117.9(2) . . ?
C13 N2 Al2 118.7(2) . . ?
C14 N2 Al2 120.74(18) . . ?
C25 N3 C26 117.4(2) . . ?
C25 N3 Al3 118.4(2) . . ?
C26 N3 Al3 118.51(19) . . ?
C38 N4 C39 120.6(3) . . ?
C38 N4 Al4 118.8(2) . . ?
C39 N4 Al4 120.5(2) . . ?
C110 N5 C61 115.9(2) . . ?
C110 N5 Al5 122.78(19) . . ?
C61 N5 Al5 121.12(18) . . ?
C73 N6 C74 116.8(2) . . ?
C73 N6 Al6 118.11(19) . . ?
C74 N6 Al6 121.84(18) . . ?
C85 N7 C86 117.5(2) . . ?
C85 N7 Al7 118.03(19) . . ?
C86 N7 Al7 118.25(19) . . ?
C98 N8 C99 119.7(2) . . ?
C98 N8 Al8 119.7(2) . . ?
C99 N8 Al8 120.59(19) . . ?
C170 N9 C121 117.8(3) . . ?
C170 N9 Al9 119.6(2) . . ?
C121 N9 Al9 118.3(2) . . ?
C133 N10 C134 119.8(3) . . ?
C133 N10 Al10 119.2(2) . . ?
C134 N10 Al10 120.8(2) . . ?
C145 N11 C146 115.9(2) . . ?
C145 N11 Al11 124.2(2) . . ?
C146 N11 Al11 119.84(18) . . ?
C158 N12 C159 116.3(3) . . ?
C158 N12 Al12 118.1(2) . . ?
C159 N12 Al12 122.3(2) . . ?
C230 N13 C181 116.3(2) . . ?
C230 N13 Al14 123.6(2) . . ?
C181 N13 Al14 119.82(19) . . ?
C193 N14 C194 116.8(3) . . ?
C193 N14 Al13 118.0(2) . . ?
C194 N14 Al13 121.9(2) . . ?
C218 N15 C219 119.6(3) . . ?
C218 N15 Al15 119.6(2) . . ?
C219 N15 Al15 120.7(2) . . ?
C205 N16 C206 117.8(2) . . ?
C205 N16 Al16 118.7(2) . . ?
C206 N16 Al16 118.0(2) . . ?
C4 O1 Al2 121.33(16) . . ?
C4 O1 Al1 125.49(16) . . ?
Al2 O1 Al1 112.73(10) . . ?
C19 O2 C20 118.0(2) . . ?
C29 O3 Al4 114.75(17) . . ?
C29 O3 Al3 112.71(17) . . ?
Al4 O3 Al3 129.79(12) . . ?
C44 O4 C45 116.6(2) . . ?
C64 O5 Al6 122.23(16) . . ?
C64 O5 Al5 124.96(16) . . ?
Al6 O5 Al5 112.50(10) . . ?
C79 O6 C80 118.9(2) . . ?
C89 O7 Al8 116.45(17) . . ?
C89 O7 Al7 112.23(17) . . ?
Al8 O7 Al7 127.84(11) . . ?
C104 O8 C105 116.9(2) . . ?
C124 O9 Al10 116.60(18) . . ?
C124 O9 Al9 111.49(17) . . ?
Al10 O9 Al9 127.85(11) . . ?
C139 O10 C140 118.7(2) . . ?
C149 O11 Al12 121.99(16) . . ?
C149 O11 Al11 125.29(16) . . ?
Al12 O11 Al11 112.25(10) . . ?
C164 O12 C165 117.2(2) . . ?
C164 O12 Al9 127.97(19) . . ?
C165 O12 Al9 104.42(16) . . ?
C184 O13 Al13 121.42(17) . . ?
C184 O13 Al14 125.56(17) . . ?
Al13 O13 Al14 112.55(11) . . ?
C199 O14 C200 118.7(2) . . ?
C209 O15 Al15 114.59(18) . . ?
C209 O15 Al16 111.64(18) . . ?
Al15 O15 Al16 131.14(11) . . ?
C224 O16 C225 117.6(2) . . ?
N1 Al1 O1 95.53(10) . . ?
N1 Al1 C51 109.01(14) . . ?
O1 Al1 C51 117.08(13) . . ?
N1 Al1 C52 119.22(15) . . ?
O1 Al1 C52 99.51(13) . . ?
C51 Al1 C52 114.93(16) . . ?
O1 Al2 C54 111.35(12) . . ?
O1 Al2 N2 94.72(10) . . ?
C54 Al2 N2 107.59(13) . . ?
O1 Al2 C53 111.46(13) . . ?
C54 Al2 C53 123.85(14) . . ?
N2 Al2 C53 103.27(12) . . ?
N3 Al3 C56 114.62(13) . . ?
N3 Al3 C55 113.47(14) . . ?
C56 Al3 C55 129.02(15) . . ?
N3 Al3 O3 93.04(10) . . ?
C56 Al3 O3 92.55(11) . . ?
C55 Al3 O3 100.87(13) . . ?
O3 Al4 C57 115.01(15) . . ?
O3 Al4 C58 108.29(15) . . ?
C57 Al4 C58 122.26(19) . . ?
O3 Al4 N4 92.67(10) . . ?
C57 Al4 N4 106.06(15) . . ?
C58 Al4 N4 108.16(16) . . ?
N5 Al5 O5 95.52(9) . . ?
N5 Al5 C111 108.57(13) . . ?
O5 Al5 C111 117.20(12) . . ?
N5 Al5 C112 119.72(14) . . ?
O5 Al5 C112 99.24(12) . . ?
C111 Al5 C112 115.07(15) . . ?
O5 Al6 C114 112.23(11) . . ?
O5 Al6 N6 94.73(9) . . ?
C114 Al6 N6 108.37(13) . . ?
O5 Al6 C113 112.91(13) . . ?
C114 Al6 C113 120.99(14) . . ?
N6 Al6 C113 103.69(13) . . ?
N7 Al7 C116 112.38(13) . . ?
N7 Al7 C115 115.38(12) . . ?
C116 Al7 C115 129.32(15) . . ?
N7 Al7 O7 93.02(10) . . ?
C116 Al7 O7 101.11(12) . . ?
C115 Al7 O7 92.46(11) . . ?
O7 Al8 C117 114.19(12) . . ?
O7 Al8 C118 109.23(15) . . ?
C117 Al8 C118 122.35(17) . . ?
O7 Al8 N8 93.08(10) . . ?
C117 Al8 N8 105.21(13) . . ?
C118 Al8 N8 108.43(14) . . ?
N9 Al9 C171 115.77(14) . . ?
N9 Al9 C172 112.25(15) . . ?
C171 Al9 C172 129.73(16) . . ?
N9 Al9 O9 93.00(10) . . ?
C171 Al9 O9 91.38(11) . . ?
C172 Al9 O9 100.24(12) . . ?
N9 Al9 O12 75.72(10) . . ?
C171 Al9 O12 85.78(11) . . ?
C172 Al9 O12 92.33(12) . . ?
O9 Al9 O12 165.67(9) . . ?
O9 Al10 C173 114.76(13) . . ?
O9 Al10 C174 109.47(15) . . ?
C173 Al10 C174 120.67(17) . . ?
O9 Al10 N10 93.29(10) . . ?
C173 Al10 N10 108.23(15) . . ?
C174 Al10 N10 106.53(14) . . ?
N11 Al11 O11 95.12(10) . . ?
N11 Al11 C175 108.58(13) . . ?
O11 Al11 C175 117.61(12) . . ?
N11 Al11 C176 119.95(15) . . ?
O11 Al11 C176 99.76(13) . . ?
C175 Al11 C176 114.45(16) . . ?
O11 Al12 C177 111.94(12) . . ?
O11 Al12 N12 94.94(10) . . ?
C177 Al12 N12 109.99(13) . . ?
O11 Al12 C178 112.25(13) . . ?
C177 Al12 C178 121.86(15) . . ?
N12 Al12 C178 101.80(14) . . ?
O13 Al13 C232 111.99(12) . . ?
O13 Al13 N14 94.68(11) . . ?
C232 Al13 N14 108.17(14) . . ?
O13 Al13 C231 110.62(12) . . ?
C232 Al13 C231 124.22(15) . . ?
N14 Al13 C231 102.39(14) . . ?
N13 Al14 O13 95.13(11) . . ?
N13 Al14 C234 109.22(13) . . ?
O13 Al14 C234 117.46(13) . . ?
N13 Al14 C233 119.47(16) . . ?
O13 Al14 C233 99.71(13) . . ?
C234 Al14 C233 114.39(17) . . ?
O15 Al15 C235 115.17(14) . . ?
O15 Al15 C236 108.31(14) . . ?
C235 Al15 C236 121.90(18) . . ?
O15 Al15 N15 92.25(11) . . ?
C235 Al15 N15 107.46(15) . . ?
C236 Al15 N15 107.34(15) . . ?
N16 Al16 C238 114.83(14) . . ?
N16 Al16 C237 112.43(14) . . ?
C238 Al16 C237 129.84(15) . . ?
N16 Al16 O15 93.05(11) . . ?
C238 Al16 O15 93.19(12) . . ?
C237 Al16 O15 100.22(13) . . ?

_refine_diff_density_max         1.435
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1463687'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

_vrf_PLAT244_shelx               
;
RESPONSE: This toluene is relatively well located and seems to rock about 
the central twofold axis. Thus the displacement parameters of the atoms
on the axis are lower than those on either side. 
;


_vrf_PLAT243_shelx               
;

RESPONSE: This toluene is relatively well located and seems to rock about 
the central twofold axis. Thus the displacement parameters of the atoms
on the axis are lower than those on either side.   
;


_vrf_RFACR01_shelx               
;

RESPONSE: The same was examined at the UK National Crystallography Service
using a rotating anode source and optics designed to give high intensity. 
Several crystals were examined and none of these was of particularly high
quality. The crystal examined was representative of the bulk. The data
give extremely useful chemical information. 
;


_vrf_PLAT084_shelx               
;
RESPONSE: The same was examined at the UK National Crystallography Service
using a rotating anode source and optics designed to give high intensity. 
Several crystals were examined and none of these was of particularly high
quality. The crystal examined was representative of the bulk. The data
give extremely useful chemical information. 
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C80 H49 Al Cl4 N8 O8, 4(C7 H8)
;
_chemical_formula_sum            'C108 H81 Al Cl4 N8 O8'
_chemical_formula_weight         1787.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   13.8593(10)
_cell_length_b                   14.7463(10)
_cell_length_c                   23.7238(17)
_cell_angle_alpha                95.508(7)
_cell_angle_beta                 101.879(7)
_cell_angle_gamma                109.459(7)
_cell_volume                     4401.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    21097
_cell_measurement_theta_min      2.228
_cell_measurement_theta_max      27.602

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51393
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            67195
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         27.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20011
_reflns_number_gt                13161
_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       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT
_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)+(0.1258P)²+8.1819P] 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         20011
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0955
_refine_ls_wR_factor_ref         0.2738
_refine_ls_wR_factor_gt          0.2427
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.59818(9) 0.57741(9) 0.68307(5) 0.0354(3) Uani 1 1 d . . . . .
N6 N 0.2579(3) 0.6425(3) 0.52964(17) 0.0506(9) Uani 1 1 d . . . . .
O3B O 0.4141(3) 0.8256(2) 0.59959(15) 0.0579(9) Uani 1 1 d . . . . .
N5 N 0.6315(3) 0.9501(3) 0.63731(18) 0.0576(11) Uani 1 1 d . . . . .
N8 N 0.6495(3) 0.5240(2) 0.61474(13) 0.0362(7) Uani 1 1 d . . . . .
O4B O 0.7023(2) 0.3948(2) 0.67794(11) 0.0394(6) Uani 1 1 d . . . . .
N7 N 0.5253(2) 0.4354(2) 0.69930(13) 0.0352(7) Uani 1 1 d . . . . .
N1 N 0.5486(2) 0.6459(2) 0.74668(13) 0.0348(7) Uani 1 1 d . . . . .
O1B O 0.4379(2) 0.5824(2) 0.82890(12) 0.0421(7) Uani 1 1 d . . . . .
N2 N 0.5437(3) 0.5534(3) 0.92656(14) 0.0404(8) Uani 1 1 d . . . . .
N3 N 1.0346(3) 0.6172(3) 0.97510(14) 0.0401(8) Uani 1 1 d . . . . .
O2B O 1.0391(2) 0.4658(2) 0.90552(12) 0.0407(6) Uani 1 1 d . . . . .
N4 N 0.9915(3) 0.5722(3) 0.82312(14) 0.0410(8) Uani 1 1 d . . . . .
O4 O 0.4767(2) 0.5578(2) 0.62842(11) 0.0365(6) Uani 1 1 d . . . . .
O3 O 0.6582(2) 0.6999(2) 0.66852(11) 0.0387(6) Uani 1 1 d . . . . .
O1 O 0.7116(2) 0.5837(2) 0.73964(11) 0.0387(6) Uani 1 1 d . . . . .
O2 O 0.8322(2) 0.5410(2) 0.93582(12) 0.0432(7) Uani 1 1 d . . . . .
H2 H 0.8952 0.5439 0.9418 0.065 Uiso 1 1 calc R U . . .
Cl4 Cl 0.03383(8) 0.30070(9) 0.57657(4) 0.0473(3) Uani 1 1 d . . . . .
Cl3 Cl 0.87584(12) 0.88194(10) 0.49895(6) 0.0654(4) Uani 1 1 d . . . . .
Cl2 Cl 0.80921(9) 0.88751(8) 1.06719(5) 0.0495(3) Uani 1 1 d . . . . .
Cl1 Cl 0.97986(9) 0.90629(8) 0.93069(5) 0.0485(3) Uani 1 1 d . . . . .
C1 C 0.7684(3) 0.6525(3) 0.78511(16) 0.0375(9) Uani 1 1 d . . . . .
C2 C 0.8716(3) 0.6592(3) 0.81242(16) 0.0377(9) Uani 1 1 d . . . . .
C3 C 0.9349(3) 0.7365(3) 0.85812(17) 0.0397(9) Uani 1 1 d . . . . .
H3 H 1.0047 0.7415 0.8761 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8964(3) 0.8059(3) 0.87732(16) 0.0392(9) Uani 1 1 d . . . . .
C5 C 0.7927(3) 0.7953(3) 0.85555(17) 0.0388(9) Uani 1 1 d . . . . .
H5 H 0.7652 0.8399 0.8717 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7273(3) 0.7185(3) 0.80940(16) 0.0374(9) Uani 1 1 d . . . . .
C7 C 0.6173(3) 0.7058(3) 0.79178(16) 0.0381(9) Uani 1 1 d . . . . .
H7 H 0.5929 0.7448 0.8153 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4432(3) 0.6464(3) 0.74133(16) 0.0362(8) Uani 1 1 d . . . . .
C9 C 0.3983(3) 0.6872(3) 0.69745(17) 0.0394(9) Uani 1 1 d . . . . .
H9 H 0.4373 0.7149 0.6708 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2976(3) 0.6876(3) 0.69241(19) 0.0447(10) Uani 1 1 d . . . . .
H10 H 0.2672 0.7148 0.6620 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2404(3) 0.6482(3) 0.73175(19) 0.0453(10) Uani 1 1 d . . . . .
H11 H 0.1705 0.6475 0.7277 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2850(3) 0.6102(3) 0.77649(19) 0.0443(10) Uani 1 1 d . . . . .
H12 H 0.2465 0.5843 0.8038 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3854(3) 0.6098(3) 0.78153(17) 0.0404(9) Uani 1 1 d . . . . .
C14 C 0.3977(3) 0.4889(3) 0.83967(17) 0.0388(9) Uani 1 1 d . . . . .
C15 C 0.3121(3) 0.4135(3) 0.80359(18) 0.0456(10) Uani 1 1 d . . . . .
H15 H 0.2722 0.4248 0.7692 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2849(4) 0.3211(4) 0.8180(2) 0.0497(11) Uani 1 1 d . . . . .
H16 H 0.2266 0.2686 0.7929 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3413(4) 0.3048(4) 0.8682(2) 0.0489(10) Uani 1 1 d . . . . .
H17 H 0.3216 0.2413 0.8780 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4267(3) 0.3805(4) 0.90429(19) 0.0460(10) Uani 1 1 d . . . . .
H18 H 0.4654 0.3686 0.9389 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4569(3) 0.4730(3) 0.89097(17) 0.0400(9) Uani 1 1 d . . . . .
C20 C 0.6348(3) 0.5498(3) 0.93056(17) 0.0398(9) Uani 1 1 d . . . . .
H20 H 0.6409 0.4944 0.9097 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8286(3) 0.6192(3) 0.96751(16) 0.0381(9) Uani 1 1 d . . . . .
C22 C 0.7306(3) 0.6271(3) 0.96582(17) 0.0390(9) Uani 1 1 d . . . . .
C23 C 0.7252(3) 0.7106(3) 0.99670(17) 0.0389(9) Uani 1 1 d . . . . .
H23 H 0.6588 0.7173 0.9946 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8171(3) 0.7831(3) 1.03009(18) 0.0433(10) Uani 1 1 d . . . . .
C25 C 0.9133(3) 0.7752(3) 1.03361(18) 0.0413(9) Uani 1 1 d . . . . .
H25 H 0.9753 0.8252 1.0576 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9215(3) 0.6940(3) 1.00218(17) 0.0390(9) Uani 1 1 d . . . . .
C27 C 1.0248(3) 0.6893(3) 1.00447(17) 0.0412(9) Uani 1 1 d . . . . .
H27 H 1.0861 0.7406 1.0281 0.049 Uiso 1 1 calc R U . . .
C28 C 1.1345(3) 0.6135(3) 0.97371(16) 0.0384(9) Uani 1 1 d . . . . .
C29 C 1.2306(3) 0.6820(3) 1.00650(18) 0.0429(10) Uani 1 1 d . . . . .
H29 H 1.2313 0.7340 1.0337 0.052 Uiso 1 1 calc R U . . .
C30 C 1.3250(3) 0.6759(4) 1.00025(19) 0.0492(11) Uani 1 1 d . . . . .
H30 H 1.3901 0.7239 1.0227 0.059 Uiso 1 1 calc R U . . .
C31 C 1.3248(3) 0.5992(4) 0.96091(18) 0.0458(10) Uani 1 1 d . . . . .
H31 H 1.3897 0.5946 0.9566 0.055 Uiso 1 1 calc R U . . .
C32 C 1.2303(3) 0.5303(3) 0.92838(17) 0.0418(10) Uani 1 1 d . . . . .
H32 H 1.2301 0.4782 0.9014 0.050 Uiso 1 1 calc R U . . .
C33 C 1.1360(3) 0.5366(3) 0.93483(16) 0.0364(8) Uani 1 1 d . . . . .
C34 C 1.0303(3) 0.4313(3) 0.84712(17) 0.0406(9) Uani 1 1 d . . . . .
C35 C 1.0366(3) 0.3411(4) 0.8319(2) 0.0488(11) Uani 1 1 d . . . . .
H35 H 1.0504 0.3042 0.8613 0.059 Uiso 1 1 calc R U . . .
C36 C 1.0225(4) 0.3045(4) 0.7735(2) 0.0519(12) Uani 1 1 d . . . . .
H36 H 1.0251 0.2419 0.7625 0.062 Uiso 1 1 calc R U . . .
C37 C 1.0047(4) 0.3594(4) 0.7316(2) 0.0523(12) Uani 1 1 d . . . . .
H37 H 0.9985 0.3358 0.6918 0.063 Uiso 1 1 calc R U . . .
C38 C 0.9960(3) 0.4485(3) 0.74684(18) 0.0446(10) Uani 1 1 d . . . . .
H38 H 0.9827 0.4851 0.7173 0.054 Uiso 1 1 calc R U . . .
C39 C 1.0063(3) 0.4851(3) 0.80482(17) 0.0401(9) Uani 1 1 d . . . . .
C40 C 0.9064(3) 0.5800(3) 0.79606(17) 0.0416(9) Uani 1 1 d . . . . .
H40 H 0.8628 0.5311 0.7631 0.050 Uiso 1 1 calc R U . . .
C61 C 0.3783(3) 0.4998(3) 0.61716(15) 0.0352(8) Uani 1 1 d . . . . .
C66 C 0.3475(3) 0.4139(3) 0.64219(16) 0.0371(9) Uani 1 1 d . . . . .
C65 C 0.2420(3) 0.3532(3) 0.62903(16) 0.0388(9) Uani 1 1 d . . . . .
H65 H 0.2223 0.2953 0.6453 0.047 Uiso 1 1 calc R U . . .
C64 C 0.1651(3) 0.3759(3) 0.59259(17) 0.0424(10) Uani 1 1 d . . . . .
C63 C 0.1937(3) 0.4610(3) 0.56871(16) 0.0388(9) Uani 1 1 d . . . . .
H63 H 0.1405 0.4769 0.5441 0.047 Uiso 1 1 calc R U . . .
C62 C 0.2984(3) 0.5225(3) 0.58042(16) 0.0376(9) Uani 1 1 d . . . . .
C60 C 0.3278(3) 0.6155(3) 0.55862(17) 0.0407(9) Uani 1 1 d . . . . .
H60 H 0.4003 0.6558 0.5664 0.049 Uiso 1 1 calc R U . . .
C59 C 0.2865(4) 0.7333(4) 0.5102(2) 0.0541(12) Uani 1 1 d . . . . .
C58 C 0.2303(4) 0.7332(5) 0.4538(2) 0.0608(14) Uani 1 1 d . . . . .
H58 H 0.1780 0.6740 0.4313 0.073 Uiso 1 1 calc R U . . .
C57 C 0.2501(5) 0.8189(5) 0.4303(3) 0.0714(18) Uani 1 1 d . . . . .
H57 H 0.2110 0.8180 0.3922 0.086 Uiso 1 1 calc R U . . .
C56 C 0.3262(5) 0.9045(5) 0.4624(3) 0.0678(15) Uani 1 1 d . . . . .
H56 H 0.3424 0.9622 0.4458 0.081 Uiso 1 1 calc R U . . .
C55 C 0.3785(5) 0.9068(4) 0.5180(2) 0.0606(13) Uani 1 1 d . . . . .
H55 H 0.4286 0.9671 0.5405 0.073 Uiso 1 1 calc R U . . .
C54 C 0.3602(4) 0.8227(4) 0.5428(2) 0.0561(12) Uani 1 1 d . . . . .
C53 C 0.4457(4) 0.9149(4) 0.6377(2) 0.0547(12) Uani 1 1 d . . . . .
C52 C 0.3686(4) 0.9429(4) 0.6550(3) 0.0617(13) Uani 1 1 d . . . . .
H52 H 0.2962 0.9017 0.6418 0.074 Uiso 1 1 calc R U . . .
C51 C 0.3984(4) 1.0312(4) 0.6916(2) 0.0623(13) Uani 1 1 d . . . . .
H51 H 0.3462 1.0516 0.7032 0.075 Uiso 1 1 calc R U . . .
C50 C 0.5029(4) 1.0895(4) 0.7114(2) 0.0576(12) Uani 1 1 d . . . . .
H50 H 0.5230 1.1498 0.7373 0.069 Uiso 1 1 calc R U . . .
C49 C 0.5794(4) 1.0613(4) 0.6940(2) 0.0560(12) Uani 1 1 d . . . . .
H49 H 0.6517 1.1029 0.7073 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5518(4) 0.9739(4) 0.6577(2) 0.0539(12) Uani 1 1 d . . . . .
C47 C 0.6459(4) 0.8746(3) 0.64770(19) 0.0490(11) Uani 1 1 d . . . . .
H47 H 0.6126 0.8415 0.6750 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7015(3) 0.7368(3) 0.62776(16) 0.0378(9) Uani 1 1 d . . . . .
C46 C 0.7112(3) 0.8328(3) 0.62048(17) 0.0419(10) Uani 1 1 d . . . . .
C45 C 0.7656(4) 0.8761(3) 0.58065(18) 0.0465(10) Uani 1 1 d . . . . .
H45 H 0.7747 0.9418 0.5768 0.056 Uiso 1 1 calc R U . . .
C44 C 0.8063(4) 0.8237(3) 0.54686(18) 0.0445(10) Uani 1 1 d . . . . .
C43 C 0.7890(3) 0.7274(3) 0.54918(18) 0.0415(9) Uani 1 1 d . . . . .
H43 H 0.8139 0.6913 0.5241 0.050 Uiso 1 1 calc R U . . .
C42 C 0.7347(3) 0.6820(3) 0.58856(16) 0.0377(9) Uani 1 1 d . . . . .
C80 C 0.7022(3) 0.5775(3) 0.58280(16) 0.0388(9) Uani 1 1 d . . . . .
H80 H 0.7210 0.5445 0.5529 0.047 Uiso 1 1 calc R U . . .
C79 C 0.6029(3) 0.4217(3) 0.59198(16) 0.0362(8) Uani 1 1 d . . . . .
C78 C 0.5280(3) 0.3853(3) 0.53852(16) 0.0393(9) Uani 1 1 d . . . . .
H78 H 0.5139 0.4292 0.5141 0.047 Uiso 1 1 calc R U . . .
C77 C 0.4741(3) 0.2860(3) 0.52060(18) 0.0420(9) Uani 1 1 d . . . . .
H77 H 0.4231 0.2618 0.4839 0.050 Uiso 1 1 calc R U . . .
C76 C 0.4941(4) 0.2218(3) 0.55586(18) 0.0432(10) Uani 1 1 d . . . . .
H76 H 0.4561 0.1535 0.5438 0.052 Uiso 1 1 calc R U . . .
C75 C 0.5702(3) 0.2573(3) 0.60918(17) 0.0400(9) Uani 1 1 d . . . . .
H75 H 0.5853 0.2137 0.6335 0.048 Uiso 1 1 calc R U . . .
C74 C 0.6230(3) 0.3562(3) 0.62602(16) 0.0377(9) Uani 1 1 d . . . . .
C68 C 0.5820(3) 0.3901(3) 0.73881(16) 0.0382(9) Uani 1 1 d . . . . .
C73 C 0.6686(3) 0.3723(3) 0.72792(16) 0.0392(9) Uani 1 1 d . . . . .
C72 C 0.7271(3) 0.3342(3) 0.76694(18) 0.0438(10) Uani 1 1 d . . . . .
H72 H 0.7867 0.3227 0.7587 0.053 Uiso 1 1 calc R U . . .
C71 C 0.6980(4) 0.3133(4) 0.81782(18) 0.0483(11) Uani 1 1 d . . . . .
H71 H 0.7391 0.2895 0.8455 0.058 Uiso 1 1 calc R U . . .
C70 C 0.6097(4) 0.3269(3) 0.82849(18) 0.0449(10) Uani 1 1 d . . . . .
H70 H 0.5884 0.3101 0.8628 0.054 Uiso 1 1 calc R U . . .
C69 C 0.5511(3) 0.3653(3) 0.78924(17) 0.0426(10) Uani 1 1 d . . . . .
H69 H 0.4900 0.3745 0.7969 0.051 Uiso 1 1 calc R U . . .
C67 C 0.4238(3) 0.3864(3) 0.68108(16) 0.0360(8) Uani 1 1 d . . . . .
H67 H 0.3973 0.3267 0.6947 0.043 Uiso 1 1 calc R U . . .
C90 C 0.9889(6) 0.6312(4) 0.6167(3) 0.0679(9) Uiso 0.553(6) 1 d G U P A 1
C91 C 0.9604(6) 0.6710(5) 0.6633(3) 0.0679(9) Uiso 0.553(6) 1 d G U P A 1
H91 H 0.9230 0.6295 0.6861 0.081 Uiso 0.553(6) 1 calc R U P A 1
C92 C 0.9866(6) 0.7715(5) 0.6766(3) 0.0679(9) Uiso 0.553(6) 1 d G U P A 1
H92 H 0.9671 0.7987 0.7084 0.081 Uiso 0.553(6) 1 calc R U P A 1
C93 C 1.0413(6) 0.8322(4) 0.6432(3) 0.0679(9) Uiso 0.553(6) 1 d G U P A 1
H93 H 1.0592 0.9009 0.6523 0.081 Uiso 0.553(6) 1 calc R U P A 1
C94 C 1.0698(6) 0.7924(5) 0.5966(3) 0.0679(9) Uiso 0.553(6) 1 d G U P A 1
H94 H 1.1072 0.8338 0.5738 0.081 Uiso 0.553(6) 1 calc R U P A 1
C95 C 1.0436(6) 0.6919(5) 0.5834(3) 0.0679(9) Uiso 0.553(6) 1 d G U P A 1
H95 H 1.0631 0.6646 0.5516 0.081 Uiso 0.553(6) 1 calc R U P A 1
C96 C 0.9527(10) 0.5238(9) 0.6020(5) 0.0814(10) Uiso 0.553(6) 1 d . U P A 1
H96A H 0.9350 0.5037 0.5595 0.122 Uiso 0.553(6) 1 calc R U P A 1
H96B H 0.8898 0.4945 0.6164 0.122 Uiso 0.553(6) 1 calc R U P A 1
H96C H 1.0090 0.5019 0.6205 0.122 Uiso 0.553(6) 1 calc R U P A 1
C90B C 0.9815(8) 0.5938(5) 0.6056(4) 0.0679(9) Uiso 0.447(6) 1 d G U P A 2
H90B H 0.9565 0.5244 0.5989 0.081 Uiso 0.447(6) 1 calc R U P A 2
C91B C 0.9573(8) 0.6442(6) 0.6499(4) 0.0679(9) Uiso 0.447(6) 1 d G U P A 2
H91B H 0.9157 0.6093 0.6735 0.081 Uiso 0.447(6) 1 calc R U P A 2
C92B C 0.9939(8) 0.7458(6) 0.6596(4) 0.0679(9) Uiso 0.447(6) 1 d G U P A 2
C93B C 1.0547(7) 0.7969(5) 0.6251(4) 0.0679(9) Uiso 0.447(6) 1 d G U P A 2
H93B H 1.0797 0.8663 0.6317 0.081 Uiso 0.447(6) 1 calc R U P A 2
C94B C 1.0790(7) 0.7465(6) 0.5808(4) 0.0679(9) Uiso 0.447(6) 1 d G U P A 2
H94B H 1.1206 0.7815 0.5572 0.081 Uiso 0.447(6) 1 calc R U P A 2
C95B C 1.0424(7) 0.6450(6) 0.5710(4) 0.0679(9) Uiso 0.447(6) 1 d G U P A 2
H95B H 1.0590 0.6105 0.5408 0.081 Uiso 0.447(6) 1 calc R U P A 2
C96B C 0.9576(12) 0.7937(11) 0.7053(7) 0.0814(10) Uiso 0.447(6) 1 d . U P A 2
H96D H 0.9879 0.8648 0.7085 0.122 Uiso 0.447(6) 1 calc R U P A 2
H96E H 0.8802 0.7719 0.6942 0.122 Uiso 0.447(6) 1 calc R U P A 2
H96F H 0.9808 0.7758 0.7431 0.122 Uiso 0.447(6) 1 calc R U P A 2
C100 C 0.3586(2) 0.9912(2) 0.89341(15) 0.0577(13) Uani 1 1 d G . . B 2
C101 C 0.3210(3) 0.9834(3) 0.83344(16) 0.0832(19) Uani 1 1 d G . . B 2
H101 H 0.3519 1.0351 0.8143 0.100 Uiso 1 1 calc R U . B 2
C102 C 0.2380(3) 0.8998(3) 0.80153(11) 0.093(2) Uani 1 1 d G . . B 2
H102 H 0.2123 0.8944 0.7605 0.112 Uiso 1 1 calc R U . B 2
C103 C 0.1928(3) 0.8240(2) 0.82957(16) 0.0681(15) Uani 1 1 d G . . B 2
H103 H 0.1361 0.7669 0.8078 0.082 Uiso 1 1 calc R U . B 2
C104 C 0.2304(3) 0.8318(3) 0.88954(17) 0.0703(16) Uani 1 1 d G . . B 2
H104 H 0.1995 0.7801 0.9087 0.084 Uiso 1 1 calc R U . B 2
C105 C 0.3133(3) 0.9154(3) 0.92146(12) 0.0715(16) Uani 1 1 d G . . B 2
H105 H 0.3391 0.9208 0.9624 0.086 Uiso 1 1 calc R U . B 2
C106 C 0.4535(5) 1.0807(5) 0.9261(3) 0.0807(19) Uani 1 1 d . . . B 2
H10A H 0.4711 1.0763 0.9677 0.121 Uiso 1 1 calc R U . B 2
H10B H 0.5141 1.0840 0.9100 0.121 Uiso 1 1 calc R U . B 2
H10C H 0.4368 1.1396 0.9218 0.121 Uiso 1 1 calc R U . B 2
C110 C 0.9662(3) 1.0395(3) 0.74326(17) 0.0782(17) Uani 1 1 d G . . C 2
C111 C 1.0714(4) 1.0498(3) 0.76375(18) 0.0852(19) Uani 1 1 d G . . C 2
H111 H 1.0955 1.0376 0.8017 0.102 Uiso 1 1 calc R U . C 2
C112 C 1.1412(3) 1.0778(3) 0.7287(3) 0.101(2) Uani 1 1 d G . . C 2
H112 H 1.2131 1.0848 0.7427 0.121 Uiso 1 1 calc R U . C 2
C113 C 1.1059(5) 1.0956(3) 0.6731(3) 0.108(3) Uani 1 1 d G . . C 2
H113 H 1.1537 1.1147 0.6492 0.130 Uiso 1 1 calc R U . C 2
C114 C 1.0007(5) 1.0854(3) 0.65263(16) 0.102(3) Uani 1 1 d G . . C 2
H114 H 0.9766 1.0975 0.6147 0.123 Uiso 1 1 calc R U . C 2
C115 C 0.9309(3) 1.0573(3) 0.68770(18) 0.0770(17) Uani 1 1 d G . . C 2
H115 H 0.8590 1.0504 0.6737 0.092 Uiso 1 1 calc R U . C 2
C116 C 0.8875(8) 1.0041(8) 0.7785(4) 0.135(4) Uani 1 1 d . . . C 2
H11A H 0.8181 1.0018 0.7570 0.203 Uiso 1 1 calc R U . C 2
H11B H 0.8828 0.9386 0.7856 0.203 Uiso 1 1 calc R U . C 2
H11C H 0.9102 1.0489 0.8160 0.203 Uiso 1 1 calc R U . C 2
C120 C 0.6810(3) 0.9788(4) 0.8970(2) 0.0536(6) Uiso 0.613(4) 1 d G U P D 1
C121 C 0.6270(4) 0.9070(4) 0.92492(17) 0.0536(6) Uiso 0.613(4) 1 d G U P D 1
H121 H 0.6598 0.9015 0.9631 0.064 Uiso 0.613(4) 1 calc R U P D 1
C122 C 0.5249(4) 0.8433(4) 0.8970(2) 0.0536(6) Uiso 0.613(4) 1 d G U P D 1
H122 H 0.4879 0.7943 0.9161 0.064 Uiso 0.613(4) 1 calc R U P D 1
C123 C 0.4768(3) 0.8514(4) 0.8412(2) 0.0536(6) Uiso 0.613(4) 1 d G U P D 1
H123 H 0.4071 0.8079 0.8221 0.064 Uiso 0.613(4) 1 calc R U P D 1
C124 C 0.5309(4) 0.9232(4) 0.81325(17) 0.0536(6) Uiso 0.613(4) 1 d G U P D 1
H124 H 0.4981 0.9287 0.7751 0.064 Uiso 0.613(4) 1 calc R U P D 1
C125 C 0.6330(4) 0.9869(4) 0.8411(2) 0.0536(6) Uiso 0.613(4) 1 d G U P D 1
H125 H 0.6699 1.0360 0.8221 0.064 Uiso 0.613(4) 1 calc R U P D 1
C126 C 0.7894(7) 1.0485(7) 0.9276(4) 0.0644(7) Uiso 0.613(4) 1 d . U P D 1
H12A H 0.8160 1.0940 0.9020 0.097 Uiso 0.613(4) 1 calc R U P D 1
H12B H 0.7870 1.0852 0.9636 0.097 Uiso 0.613(4) 1 calc R U P D 1
H12C H 0.8364 1.0121 0.9373 0.097 Uiso 0.613(4) 1 calc R U P D 1
C130 C 0.5863(6) 0.9044(5) 0.8942(3) 0.0536(6) Uiso 0.387(4) 1 d G U P D 2
C131 C 0.5822(5) 0.9433(6) 0.8431(3) 0.0536(6) Uiso 0.387(4) 1 d G U P D 2
H131 H 0.5218 0.9148 0.8109 0.064 Uiso 0.387(4) 1 calc R U P D 2
C132 C 0.6666(6) 1.0240(6) 0.8391(3) 0.0536(6) Uiso 0.387(4) 1 d G U P D 2
H132 H 0.6638 1.0506 0.8041 0.064 Uiso 0.387(4) 1 calc R U P D 2
C133 C 0.7550(5) 1.0658(5) 0.8862(3) 0.0536(6) Uiso 0.387(4) 1 d G U P D 2
H133 H 0.8126 1.1209 0.8835 0.064 Uiso 0.387(4) 1 calc R U P D 2
C134 C 0.7591(5) 1.0269(6) 0.9373(3) 0.0536(6) Uiso 0.387(4) 1 d G U P D 2
H134 H 0.8195 1.0554 0.9696 0.064 Uiso 0.387(4) 1 calc R U P D 2
C135 C 0.6747(6) 0.9462(6) 0.9414(3) 0.0536(6) Uiso 0.387(4) 1 d G U P D 2
H135 H 0.6775 0.9195 0.9763 0.064 Uiso 0.387(4) 1 calc R U P D 2
C136 C 0.4935(12) 0.8107(11) 0.8996(7) 0.0644(7) Uiso 0.387(4) 1 d . U P D 2
H13A H 0.5106 0.7944 0.9387 0.097 Uiso 0.387(4) 1 calc R U P D 2
H13B H 0.4277 0.8238 0.8938 0.097 Uiso 0.387(4) 1 calc R U P D 2
H13C H 0.4847 0.7556 0.8699 0.097 Uiso 0.387(4) 1 calc R U P D 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
Al1 O1 1.814(3) . ?
Al1 O4 1.817(3) . ?
Al1 O3 1.819(3) . ?
Al1 N8 2.087(3) . ?
Al1 N1 2.090(3) . ?
Al1 N7 2.112(4) . ?
N6 C60 1.267(5) . ?
N6 C59 1.415(6) . ?
O3B C54 1.390(6) . ?
O3B C53 1.402(6) . ?
N5 C47 1.233(6) . ?
N5 C48 1.423(6) . ?
N8 C80 1.300(6) . ?
N8 C79 1.426(5) . ?
O4B C73 1.391(5) . ?
O4B C74 1.393(4) . ?
N7 C67 1.303(5) . ?
N7 C68 1.452(5) . ?
N1 C7 1.292(5) . ?
N1 C8 1.442(5) . ?
O1B C14 1.374(5) . ?
O1B C13 1.379(5) . ?
N2 C20 1.266(5) . ?
N2 C19 1.416(5) . ?
N3 C27 1.277(5) . ?
N3 C28 1.410(5) . ?
O2B C33 1.385(5) . ?
O2B C34 1.396(5) . ?
N4 C40 1.269(5) . ?
N4 C39 1.409(5) . ?
O4 C61 1.301(5) . ?
O3 C41 1.309(5) . ?
O1 C1 1.312(4) . ?
O2 C21 1.337(5) . ?
O2 H2 0.8400 . ?
Cl4 C64 1.724(5) . ?
Cl3 C44 1.745(5) . ?
Cl2 C24 1.746(4) . ?
Cl1 C4 1.741(4) . ?
C1 C2 1.409(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.396(5) . ?
C2 C40 1.455(6) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(6) . ?
C5 C6 1.405(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(6) . ?
C8 C13 1.403(6) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9500 . ?
C14 C15 1.377(6) . ?
C14 C19 1.408(6) . ?
C15 C16 1.383(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9500 . ?
C20 C22 1.453(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(5) . ?
C21 C26 1.412(6) . ?
C22 C23 1.403(5) . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(6) . ?
C25 C26 1.398(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.447(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(6) . ?
C28 C33 1.400(5) . ?
C29 C30 1.377(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C34 C35 1.380(6) . ?
C34 C39 1.392(6) . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(6) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C61 C62 1.416(5) . ?
C61 C66 1.423(6) . ?
C66 C65 1.388(6) . ?
C66 C67 1.445(5) . ?
C65 C64 1.382(5) . ?
C65 H65 0.9500 . ?
C64 C63 1.397(6) . ?
C63 C62 1.383(6) . ?
C63 H63 0.9500 . ?
C62 C60 1.471(6) . ?
C60 H60 0.9500 . ?
C59 C54 1.400(7) . ?
C59 C58 1.401(7) . ?
C58 C57 1.397(8) . ?
C58 H58 0.9500 . ?
C57 C56 1.372(9) . ?
C57 H57 0.9500 . ?
C56 C55 1.358(8) . ?
C56 H56 0.9500 . ?
C55 C54 1.392(7) . ?
C55 H55 0.9500 . ?
C53 C52 1.387(7) . ?
C53 C48 1.388(7) . ?
C52 C51 1.378(7) . ?
C52 H52 0.9500 . ?
C51 C50 1.367(8) . ?
C51 H51 0.9500 . ?
C50 C49 1.382(7) . ?
C50 H50 0.9500 . ?
C49 C48 1.368(7) . ?
C49 H49 0.9500 . ?
C47 C46 1.468(6) . ?
C47 H47 0.9500 . ?
C41 C46 1.408(6) . ?
C41 C42 1.418(5) . ?
C46 C45 1.399(6) . ?
C45 C44 1.384(6) . ?
C45 H45 0.9500 . ?
C44 C43 1.368(6) . ?
C43 C42 1.401(6) . ?
C43 H43 0.9500 . ?
C42 C80 1.438(6) . ?
C80 H80 0.9500 . ?
C79 C74 1.378(6) . ?
C79 C78 1.389(5) . ?
C78 C77 1.381(6) . ?
C78 H78 0.9500 . ?
C77 C76 1.380(6) . ?
C77 H77 0.9500 . ?
C76 C75 1.394(6) . ?
C76 H76 0.9500 . ?
C75 C74 1.370(6) . ?
C75 H75 0.9500 . ?
C68 C73 1.379(6) . ?
C68 C69 1.393(6) . ?
C73 C72 1.387(5) . ?
C72 C71 1.380(6) . ?
C72 H72 0.9500 . ?
C71 C70 1.372(6) . ?
C71 H71 0.9500 . ?
C70 C69 1.394(6) . ?
C70 H70 0.9500 . ?
C69 H69 0.9500 . ?
C67 H67 0.9500 . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C90 C96 1.474(13) . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C90B C91B 1.3900 . ?
C90B C95B 1.3900 . ?
C90B H90B 0.9500 . ?
C91B C92B 1.3900 . ?
C91B H91B 0.9500 . ?
C92B C93B 1.3900 . ?
C92B C96B 1.496(16) . ?
C93B C94B 1.3900 . ?
C93B H93B 0.9500 . ?
C94B C95B 1.3900 . ?
C94B H94B 0.9500 . ?
C95B H95B 0.9500 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C100 C106 1.517(6) . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C110 C111 1.3900 . ?
C110 C115 1.3900 . ?
C110 C116 1.496(9) . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C120 C121 1.3900 . ?
C120 C125 1.3900 . ?
C120 C126 1.490(10) . ?
C121 C122 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C130 C131 1.3900 . ?
C130 C135 1.3900 . ?
C130 C136 1.581(16) . ?
C131 C132 1.3900 . ?
C131 H131 0.9500 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O4 173.51(16) . . ?
O1 Al1 O3 95.35(14) . . ?
O4 Al1 O3 91.11(13) . . ?
O1 Al1 N8 94.51(12) . . ?
O4 Al1 N8 86.30(12) . . ?
O3 Al1 N8 88.50(14) . . ?
O1 Al1 N1 88.65(12) . . ?
O4 Al1 N1 91.27(12) . . ?
O3 Al1 N1 85.00(13) . . ?
N8 Al1 N1 173.02(15) . . ?
O1 Al1 N7 85.77(13) . . ?
O4 Al1 N7 87.77(13) . . ?
O3 Al1 N7 178.76(14) . . ?
N8 Al1 N7 91.96(14) . . ?
N1 Al1 N7 94.49(14) . . ?
C60 N6 C59 120.7(4) . . ?
C54 O3B C53 115.3(4) . . ?
C47 N5 C48 118.8(5) . . ?
C80 N8 C79 115.7(3) . . ?
C80 N8 Al1 124.9(3) . . ?
C79 N8 Al1 117.6(3) . . ?
C73 O4B C74 114.1(3) . . ?
C67 N7 C68 114.2(4) . . ?
C67 N7 Al1 123.1(3) . . ?
C68 N7 Al1 122.2(3) . . ?
C7 N1 C8 113.3(3) . . ?
C7 N1 Al1 120.2(3) . . ?
C8 N1 Al1 125.7(2) . . ?
C14 O1B C13 119.9(3) . . ?
C20 N2 C19 116.9(4) . . ?
C27 N3 C28 122.0(4) . . ?
C33 O2B C34 114.9(3) . . ?
C40 N4 C39 115.7(3) . . ?
C61 O4 Al1 136.2(3) . . ?
C41 O3 Al1 135.4(2) . . ?
C1 O1 Al1 129.6(3) . . ?
C21 O2 H2 109.5 . . ?
O1 C1 C2 119.9(3) . . ?
O1 C1 C6 121.6(3) . . ?
C2 C1 C6 118.5(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C40 120.9(3) . . ?
C1 C2 C40 118.9(4) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 Cl1 119.8(3) . . ?
C3 C4 Cl1 119.5(3) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 C7 117.6(3) . . ?
C1 C6 C7 122.3(4) . . ?
N1 C7 C6 125.7(3) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C9 C8 C13 118.4(4) . . ?
C9 C8 N1 120.5(4) . . ?
C13 C8 N1 121.0(3) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 O1B 122.0(4) . . ?
C12 C13 C8 121.1(4) . . ?
O1B C13 C8 116.7(3) . . ?
O1B C14 C15 125.6(4) . . ?
O1B C14 C19 113.5(4) . . ?
C15 C14 C19 120.7(4) . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 118.4(4) . . ?
C18 C19 N2 123.4(4) . . ?
C14 C19 N2 118.3(4) . . ?
N2 C20 C22 122.5(4) . . ?
N2 C20 H20 118.7 . . ?
C22 C20 H20 118.7 . . ?
O2 C21 C22 118.9(4) . . ?
O2 C21 C26 121.6(4) . . ?
C22 C21 C26 119.5(4) . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 C20 119.5(4) . . ?
C23 C22 C20 120.5(4) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 Cl2 119.8(3) . . ?
C23 C24 Cl2 119.0(3) . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.3(4) . . ?
C25 C26 C27 119.5(4) . . ?
C21 C26 C27 121.2(4) . . ?
N3 C27 C26 120.8(4) . . ?
N3 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C33 118.1(4) . . ?
C29 C28 N3 124.8(4) . . ?
C33 C28 N3 117.1(4) . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 O2B 122.2(4) . . ?
C32 C33 C28 120.9(4) . . ?
O2B C33 C28 116.9(3) . . ?
C35 C34 C39 121.4(4) . . ?
C35 C34 O2B 119.5(4) . . ?
C39 C34 O2B 118.9(4) . . ?
C34 C35 C36 119.5(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 118.0(4) . . ?
C38 C39 N4 123.8(4) . . ?
C34 C39 N4 118.2(4) . . ?
N4 C40 C2 123.9(4) . . ?
N4 C40 H40 118.0 . . ?
C2 C40 H40 118.0 . . ?
O4 C61 C62 120.1(4) . . ?
O4 C61 C66 121.6(3) . . ?
C62 C61 C66 118.3(4) . . ?
C65 C66 C61 120.2(3) . . ?
C65 C66 C67 117.9(4) . . ?
C61 C66 C67 121.8(4) . . ?
C64 C65 C66 120.8(4) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C64 C63 119.7(4) . . ?
C65 C64 Cl4 120.7(4) . . ?
C63 C64 Cl4 119.5(3) . . ?
C62 C63 C64 120.9(4) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 C60 120.9(3) . . ?
C61 C62 C60 118.9(4) . . ?
N6 C60 C62 121.0(4) . . ?
N6 C60 H60 119.5 . . ?
C62 C60 H60 119.5 . . ?
C54 C59 C58 117.7(5) . . ?
C54 C59 N6 126.4(4) . . ?
C58 C59 N6 115.7(5) . . ?
C57 C58 C59 120.9(6) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C56 C57 C58 119.8(5) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C55 C56 C57 120.0(6) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C55 C54 121.4(6) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
O3B C54 C55 121.1(5) . . ?
O3B C54 C59 118.9(4) . . ?
C55 C54 C59 119.9(5) . . ?
C52 C53 C48 120.6(5) . . ?
C52 C53 O3B 118.5(5) . . ?
C48 C53 O3B 120.8(4) . . ?
C51 C52 C53 119.1(5) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C50 C51 C52 120.4(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C48 C49 C50 120.4(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C48 C53 119.1(4) . . ?
C49 C48 N5 119.0(5) . . ?
C53 C48 N5 121.6(5) . . ?
N5 C47 C46 124.0(5) . . ?
N5 C47 H47 118.0 . . ?
C46 C47 H47 118.0 . . ?
O3 C41 C46 119.2(3) . . ?
O3 C41 C42 122.4(4) . . ?
C46 C41 C42 118.3(4) . . ?
C45 C46 C41 119.8(4) . . ?
C45 C46 C47 123.0(4) . . ?
C41 C46 C47 116.2(4) . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C43 C44 C45 120.9(4) . . ?
C43 C44 Cl3 120.6(3) . . ?
C45 C44 Cl3 118.4(4) . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 C80 118.2(4) . . ?
C41 C42 C80 121.3(4) . . ?
N8 C80 C42 126.0(4) . . ?
N8 C80 H80 117.0 . . ?
C42 C80 H80 117.0 . . ?
C74 C79 C78 118.4(4) . . ?
C74 C79 N8 119.8(3) . . ?
C78 C79 N8 121.4(4) . . ?
C77 C78 C79 120.5(4) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C76 C77 C78 120.1(4) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C76 C75 119.9(4) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C74 C75 C76 119.0(4) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
C75 C74 C79 122.0(4) . . ?
C75 C74 O4B 121.0(4) . . ?
C79 C74 O4B 116.9(4) . . ?
C73 C68 C69 118.5(4) . . ?
C73 C68 N7 121.0(4) . . ?
C69 C68 N7 120.6(3) . . ?
C68 C73 C72 121.6(4) . . ?
C68 C73 O4B 120.9(3) . . ?
C72 C73 O4B 117.5(4) . . ?
C71 C72 C73 119.4(4) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C70 C71 C72 120.0(4) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C70 C69 120.4(4) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C68 C69 C70 120.0(4) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
N7 C67 C66 126.5(4) . . ?
N7 C67 H67 116.7 . . ?
C66 C67 H67 116.7 . . ?
C91 C90 C95 120.0 . . ?
C91 C90 C96 117.7(7) . . ?
C95 C90 C96 122.1(6) . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C90 120.0 . . ?
C94 C95 H95 120.0 . . ?
C90 C95 H95 120.0 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C91B C90B C95B 120.0 . . ?
C91B C90B H90B 120.0 . . ?
C95B C90B H90B 120.0 . . ?
C92B C91B C90B 120.0 . . ?
C92B C91B H91B 120.0 . . ?
C90B C91B H91B 120.0 . . ?
C91B C92B C93B 120.0 . . ?
C91B C92B C96B 116.4(8) . . ?
C93B C92B C96B 123.5(8) . . ?
C94B C93B C92B 120.0 . . ?
C94B C93B H93B 120.0 . . ?
C92B C93B H93B 120.0 . . ?
C93B C94B C95B 120.0 . . ?
C93B C94B H94B 120.0 . . ?
C95B C94B H94B 120.0 . . ?
C94B C95B C90B 120.0 . . ?
C94B C95B H95B 120.0 . . ?
C90B C95B H95B 120.0 . . ?
C92B C96B H96D 109.5 . . ?
C92B C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
C92B C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
C101 C100 C105 120.0 . . ?
C101 C100 C106 118.5(4) . . ?
C105 C100 C106 121.4(4) . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 H105 120.0 . . ?
C100 C105 H105 120.0 . . ?
C100 C106 H10A 109.5 . . ?
C100 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C100 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C111 C110 C115 120.0 . . ?
C111 C110 C116 121.4(5) . . ?
C115 C110 C116 118.5(5) . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 C110 120.0 . . ?
C114 C115 H115 120.0 . . ?
C110 C115 H115 120.0 . . ?
C110 C116 H11A 109.5 . . ?
C110 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
C110 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C121 C120 C125 120.0 . . ?
C121 C120 C126 119.8(5) . . ?
C125 C120 C126 120.1(5) . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C120 120.0 . . ?
C124 C125 H125 120.0 . . ?
C120 C125 H125 120.0 . . ?
C120 C126 H12A 109.5 . . ?
C120 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
C120 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C131 C130 C135 120.0 . . ?
C131 C130 C136 121.4(8) . . ?
C135 C130 C136 118.6(7) . . ?
C132 C131 C130 120.0 . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C130 120.0 . . ?
C134 C135 H135 120.0 . . ?
C130 C135 H135 120.0 . . ?
C130 C136 H13A 109.5 . . ?
C130 C136 H13B 109.5 . . ?
H13A C136 H13B 109.5 . . ?
C130 C136 H13C 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?

_refine_diff_density_max         0.894
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_cr301
_database_code_depnum_ccdc_archive 'CCDC 1463688'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-06-20 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         'C55 H60 Al2 N4 O2, 2.25(C2 H3 N)'
_chemical_formula_sum            'C59.50 H66.75 Al2 N6.25 O2'
_chemical_formula_weight         955.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0621 0.0492 '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                   15.2938(19)
_cell_length_b                   15.671(2)
_cell_length_c                   25.086(3)
_cell_angle_alpha                93.9493(17)
_cell_angle_beta                 97.1008(16)
_cell_angle_gamma                112.5747(16)
_cell_volume                     5464.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6207
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      21.56

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             2038
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6884
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36298
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.374
_diffrn_reflns_theta_max         22.554
_diffrn_reflns_theta_full        22.554
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15657
_reflns_number_gt                9183
_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       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.1524P)²+1.3373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0088(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15657
_refine_ls_number_parameters     1319
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2627
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.98506(12) 0.18604(12) 1.07212(6) 0.0615(5) Uani 1 1 d . . . . .
Al2 Al 0.67024(11) 0.29185(11) 0.89789(6) 0.0539(4) Uani 1 1 d . . . . .
N1 N 0.9066(3) 0.0517(3) 1.06448(15) 0.0556(11) Uani 1 1 d . . . . .
C1 C 0.8474(4) 0.0072(4) 1.0200(2) 0.0558(13) Uani 1 1 d . . . . .
H1 H 0.8164 -0.0586 1.0179 0.067 Uiso 1 1 calc R U . . .
O1 O 0.9128(2) 0.2072(2) 1.01877(12) 0.0578(9) Uani 1 1 d . . . . .
C2 C 0.8562(3) 0.1481(3) 0.97577(18) 0.0499(12) Uani 1 1 d . . . . .
C3 C 0.8252(3) 0.0498(4) 0.97412(18) 0.0515(12) Uani 1 1 d . . . . .
C4 C 0.7665(4) -0.0097(4) 0.92779(19) 0.0568(13) Uani 1 1 d . . . . .
H4 H 0.7478 -0.0751 0.9268 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7355(4) 0.0254(4) 0.88367(18) 0.0544(12) Uani 1 1 d . . . . .
C6 C 0.7644(3) 0.1230(3) 0.88761(18) 0.0519(12) Uani 1 1 d . . . . .
H6 H 0.7427 0.1483 0.8579 0.062 Uiso 1 1 calc R U . . .
C7 C 0.8219(3) 0.1832(3) 0.93173(17) 0.0485(11) Uani 1 1 d . . . . .
C8 C 0.6718(4) -0.0366(4) 0.8322(2) 0.0719(15) Uani 1 1 d . U . . .
C9 C 0.6580(5) -0.1359(4) 0.8325(2) 0.095(2) Uani 1 1 d . U . . .
H9A H 0.6161 -0.1726 0.7991 0.142 Uiso 1 1 calc R U . . .
H9B H 0.6285 -0.1597 0.8638 0.142 Uiso 1 1 calc R U . . .
H9C H 0.7204 -0.1407 0.8347 0.142 Uiso 1 1 calc R U . . .
C10 C 0.7150(7) -0.0006(5) 0.7841(3) 0.137(3) Uani 1 1 d . U . . .
H10A H 0.7798 0.0003 0.7873 0.206 Uiso 1 1 calc R U . . .
H10B H 0.7182 0.0628 0.7821 0.206 Uiso 1 1 calc R U . . .
H10C H 0.6753 -0.0411 0.7512 0.206 Uiso 1 1 calc R U . . .
C11 C 0.5727(6) -0.0313(6) 0.8273(3) 0.127(3) Uani 1 1 d . U . . .
H11A H 0.5299 -0.0744 0.7960 0.191 Uiso 1 1 calc R U . . .
H11B H 0.5796 0.0324 0.8224 0.191 Uiso 1 1 calc R U . . .
H11C H 0.5455 -0.0486 0.8603 0.191 Uiso 1 1 calc R U . . .
C12 C 0.8465(4) 0.2876(3) 0.93655(18) 0.0528(12) Uani 1 1 d . . . . .
H12A H 0.8296 0.3068 0.9709 0.063 Uiso 1 1 calc R U . . .
H12B H 0.9166 0.3207 0.9384 0.063 Uiso 1 1 calc R U . . .
N2 N 0.7975(3) 0.3170(3) 0.89172(15) 0.0523(10) Uani 1 1 d . . . . .
C13 C 0.8484(4) 0.3408(4) 0.8483(2) 0.0574(13) Uani 1 1 d . . . . .
C14 C 0.9216(4) 0.3098(4) 0.8393(2) 0.0658(14) Uani 1 1 d . . . . .
H14 H 0.9355 0.2699 0.8627 0.079 Uiso 1 1 calc R U . . .
C15 C 0.9731(4) 0.3356(4) 0.7979(2) 0.0718(15) Uani 1 1 d . . . . .
H15 H 1.0207 0.3121 0.7929 0.086 Uiso 1 1 calc R U . . .
C16 C 0.9578(4) 0.3938(4) 0.7638(2) 0.0772(17) Uani 1 1 d . . . . .
H16 H 0.9956 0.4135 0.7362 0.093 Uiso 1 1 calc R U . . .
C17 C 0.8846(4) 0.4237(4) 0.7708(2) 0.0710(15) Uani 1 1 d . . . . .
H17 H 0.8708 0.4619 0.7461 0.085 Uiso 1 1 calc R U . . .
C18 C 0.8312(4) 0.3997(4) 0.8124(2) 0.0600(13) Uani 1 1 d . . . . .
C19 C 0.7587(4) 0.4414(4) 0.8195(2) 0.0640(14) Uani 1 1 d . . . . .
H19A H 0.6967 0.3906 0.8222 0.077 Uiso 1 1 calc R U . . .
H19B H 0.7487 0.4708 0.7869 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7881(4) 0.5147(4) 0.8700(2) 0.0616(13) Uani 1 1 d . . . . .
H20A H 0.8150 0.4923 0.9014 0.074 Uiso 1 1 calc R U . . .
H20B H 0.8380 0.5737 0.8632 0.074 Uiso 1 1 calc R U . . .
C21 C 0.7013(4) 0.5314(4) 0.8826(2) 0.0593(14) Uani 1 1 d . . . . .
C22 C 0.6794(4) 0.6030(4) 0.8624(2) 0.0688(15) Uani 1 1 d . . . . .
H22 H 0.7215 0.6446 0.8421 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5969(5) 0.6135(4) 0.8718(2) 0.0737(17) Uani 1 1 d . . . . .
H23 H 0.5830 0.6625 0.8577 0.088 Uiso 1 1 calc R U . . .
C24 C 0.5353(5) 0.5559(4) 0.9005(2) 0.0736(16) Uani 1 1 d . . . . .
H24 H 0.4786 0.5639 0.9064 0.088 Uiso 1 1 calc R U . . .
C25 C 0.5559(4) 0.4859(4) 0.9209(2) 0.0640(14) Uani 1 1 d . . . . .
H25 H 0.5128 0.4448 0.9410 0.077 Uiso 1 1 calc R U . . .
C26 C 0.6390(4) 0.4740(4) 0.9127(2) 0.0570(13) Uani 1 1 d . . . . .
N3 N 0.6588(3) 0.3998(3) 0.93660(16) 0.0557(10) Uani 1 1 d . . . . .
C27 C 0.6658(3) 0.4074(4) 0.9894(2) 0.0588(13) Uani 1 1 d . . . . .
H27 H 0.6654 0.4632 1.0065 0.071 Uiso 1 1 calc R U . . .
O2 O 0.6451(2) 0.2234(2) 0.95159(12) 0.0548(8) Uani 1 1 d . . . . .
C28 C 0.6608(3) 0.2503(4) 1.00450(19) 0.0532(12) Uani 1 1 d . . . . .
C29 C 0.6739(3) 0.3421(4) 1.02421(19) 0.0539(12) Uani 1 1 d . . . . .
C30 C 0.6899(4) 0.3694(4) 1.0804(2) 0.0620(14) Uani 1 1 d . . . . .
H30 H 0.6981 0.4311 1.0930 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6940(4) 0.3107(4) 1.1177(2) 0.0620(14) Uani 1 1 d . . . . .
C32 C 0.6791(4) 0.2201(4) 1.0976(2) 0.0613(14) Uani 1 1 d . . . . .
H32 H 0.6808 0.1778 1.1227 0.074 Uiso 1 1 calc R U . . .
C33 C 0.6618(3) 0.1886(4) 1.0422(2) 0.0540(12) Uani 1 1 d . . . . .
C34 C 0.7139(4) 0.3418(5) 1.1794(2) 0.0720(15) Uani 1 1 d . U . . .
C35 C 0.7417(7) 0.4492(6) 1.1928(3) 0.130(3) Uani 1 1 d . U . . .
H35A H 0.6859 0.4636 1.1810 0.195 Uiso 1 1 calc R U . . .
H35B H 0.7943 0.4835 1.1739 0.195 Uiso 1 1 calc R U . . .
H35C H 0.7621 0.4675 1.2320 0.195 Uiso 1 1 calc R U . . .
C36 C 0.6239(6) 0.2950(6) 1.2012(3) 0.134(3) Uani 1 1 d . U . . .
H36A H 0.6031 0.2273 1.1936 0.201 Uiso 1 1 calc R U . . .
H36B H 0.5740 0.3135 1.1839 0.201 Uiso 1 1 calc R U . . .
H36C H 0.6352 0.3132 1.2404 0.201 Uiso 1 1 calc R U . . .
C37 C 0.7995(7) 0.3281(8) 1.2056(3) 0.154(4) Uani 1 1 d . U . . .
H37A H 0.8332 0.3769 1.2362 0.231 Uiso 1 1 calc R U . . .
H37B H 0.8426 0.3316 1.1792 0.231 Uiso 1 1 calc R U . . .
H37C H 0.7790 0.2670 1.2185 0.231 Uiso 1 1 calc R U . . .
C38 C 0.6451(3) 0.0923(4) 1.0243(2) 0.0584(13) Uani 1 1 d . . . . .
H38 H 0.6448 0.0737 0.9874 0.070 Uiso 1 1 calc R U . . .
N4 N 0.6308(3) 0.0325(3) 1.05819(17) 0.0603(11) Uani 1 1 d . . . . .
C39 C 0.6197(4) -0.0597(4) 1.0424(2) 0.0575(13) Uani 1 1 d . . . . .
C40 C 0.5794(4) -0.1059(4) 0.9902(2) 0.0624(14) Uani 1 1 d . . . . .
H40 H 0.5570 -0.0753 0.9637 0.075 Uiso 1 1 calc R U . . .
C41 C 0.5717(4) -0.1952(4) 0.9767(2) 0.0690(15) Uani 1 1 d . . . . .
H41 H 0.5445 -0.2257 0.9410 0.083 Uiso 1 1 calc R U . . .
C42 C 0.6037(4) -0.2411(4) 1.0153(2) 0.0696(15) Uani 1 1 d . . . . .
H42 H 0.6005 -0.3021 1.0059 0.084 Uiso 1 1 calc R U . . .
C43 C 0.6401(4) -0.1963(4) 1.0677(2) 0.0679(15) Uani 1 1 d . . . . .
H43 H 0.6604 -0.2279 1.0945 0.081 Uiso 1 1 calc R U . . .
C44 C 0.6475(4) -0.1067(4) 1.0819(2) 0.0608(14) Uani 1 1 d . . . . .
C45 C 0.6849(4) -0.0593(4) 1.1399(2) 0.0652(15) Uani 1 1 d . . . . .
H45A H 0.6830 -0.1078 1.1636 0.078 Uiso 1 1 calc R U . . .
H45B H 0.6402 -0.0319 1.1507 0.078 Uiso 1 1 calc R U . . .
C46 C 0.7865(4) 0.0171(4) 1.1509(2) 0.0636(14) Uani 1 1 d . . . . .
H46A H 0.7910 0.0623 1.1245 0.076 Uiso 1 1 calc R U . . .
H46B H 0.7974 0.0509 1.1875 0.076 Uiso 1 1 calc R U . . .
C47 C 0.8654(4) -0.0181(4) 1.14723(19) 0.0610(14) Uani 1 1 d . . . . .
C48 C 0.8877(5) -0.0661(4) 1.1882(2) 0.0774(17) Uani 1 1 d . . . . .
H48 H 0.8509 -0.0784 1.2168 0.093 Uiso 1 1 calc R U . . .
C49 C 0.9616(5) -0.0961(5) 1.1884(2) 0.0828(18) Uani 1 1 d . . . . .
H49 H 0.9739 -0.1305 1.2160 0.099 Uiso 1 1 calc R U . . .
C50 C 1.0179(5) -0.0758(5) 1.1478(2) 0.0834(18) Uani 1 1 d . . . . .
H50 H 1.0707 -0.0936 1.1483 0.100 Uiso 1 1 calc R U . . .
C51 C 0.9962(4) -0.0296(4) 1.1070(2) 0.0710(15) Uani 1 1 d . . . . .
H51 H 1.0338 -0.0164 1.0788 0.085 Uiso 1 1 calc R U . . .
C52 C 0.9208(4) -0.0022(4) 1.10635(18) 0.0576(13) Uani 1 1 d . . . . .
C53 C 1.1115(4) 0.1981(5) 1.0546(3) 0.096(2) Uani 1 1 d . . . . .
H53A H 1.1024 0.1596 1.0203 0.144 Uiso 1 1 calc R U . . .
H53B H 1.1448 0.1772 1.0835 0.144 Uiso 1 1 calc R U . . .
H53C H 1.1499 0.2634 1.0514 0.144 Uiso 1 1 calc R U . . .
C54 C 0.9782(5) 0.2453(4) 1.1415(2) 0.0861(19) Uani 1 1 d . . . . .
H54A H 0.9904 0.3109 1.1389 0.129 Uiso 1 1 calc R U . . .
H54B H 1.0266 0.2413 1.1696 0.129 Uiso 1 1 calc R U . . .
H54C H 0.9143 0.2135 1.1509 0.129 Uiso 1 1 calc R U . . .
C55 C 0.5679(4) 0.2326(4) 0.8353(2) 0.0690(15) Uani 1 1 d . . . . .
H55A H 0.5237 0.1720 0.8430 0.104 Uiso 1 1 calc R U . . .
H55B H 0.5962 0.2237 0.8035 0.104 Uiso 1 1 calc R U . . .
H55C H 0.5328 0.2725 0.8282 0.104 Uiso 1 1 calc R U . . .
Al3 Al 0.57129(13) 0.85829(12) 0.58413(6) 0.0659(5) Uani 1 1 d . . . . .
Al4 Al 0.77645(12) 0.66593(12) 0.40793(6) 0.0627(5) Uani 1 1 d . . . . .
N5 N 0.6438(3) 0.9885(3) 0.57426(15) 0.0584(11) Uani 1 1 d . . . . .
C56 C 0.6683(3) 1.0095(4) 0.5275(2) 0.0574(13) Uani 1 1 d . . . . .
H56 H 0.6936 1.0737 0.5229 0.069 Uiso 1 1 calc R U . . .
O3 O 0.6114(3) 0.8112(2) 0.53075(13) 0.0621(9) Uani 1 1 d . . . . .
C57 C 0.6355(4) 0.8484(4) 0.4861(2) 0.0580(13) Uani 1 1 d . . . . .
C58 C 0.6605(4) 0.9444(4) 0.48221(19) 0.0564(13) Uani 1 1 d . . . . .
C59 C 0.6872(4) 0.9803(4) 0.43447(19) 0.0604(13) Uani 1 1 d . . . . .
H59 H 0.7044 1.0450 0.4327 0.072 Uiso 1 1 calc R U . . .
C60 C 0.6893(4) 0.9251(4) 0.3901(2) 0.0671(15) Uani 1 1 d . . . . .
C61 C 0.6668(4) 0.8301(4) 0.3960(2) 0.0650(15) Uani 1 1 d . . . . .
H61 H 0.6692 0.7907 0.3662 0.078 Uiso 1 1 calc R U . . .
C62 C 0.6419(3) 0.7917(4) 0.44188(19) 0.0564(13) Uani 1 1 d . . . . .
C63 C 0.7181(5) 0.9622(4) 0.3371(2) 0.0809(18) Uani 1 1 d . . . . .
C64 C 0.7270(8) 1.0611(6) 0.3359(3) 0.132(3) Uani 1 1 d . . . . .
H64A H 0.7463 1.0822 0.3016 0.198 Uiso 1 1 calc R U . . .
H64B H 0.7755 1.1014 0.3662 0.198 Uiso 1 1 calc R U . . .
H64C H 0.6651 1.0642 0.3390 0.198 Uiso 1 1 calc R U . . .
C65 C 0.6462(7) 0.9006(6) 0.2888(2) 0.130(3) Uani 1 1 d . . . . .
H65A H 0.5821 0.8975 0.2926 0.196 Uiso 1 1 calc R U . . .
H65B H 0.6459 0.8378 0.2873 0.196 Uiso 1 1 calc R U . . .
H65C H 0.6643 0.9266 0.2555 0.196 Uiso 1 1 calc R U . . .
C66 C 0.8174(6) 0.9602(7) 0.3331(3) 0.138(3) Uani 1 1 d . . . . .
H66A H 0.8129 0.8961 0.3331 0.207 Uiso 1 1 calc R U . . .
H66B H 0.8642 0.9999 0.3642 0.207 Uiso 1 1 calc R U . . .
H66C H 0.8379 0.9833 0.2995 0.207 Uiso 1 1 calc R U . . .
C67 C 0.6244(4) 0.6915(4) 0.44830(19) 0.0608(14) Uani 1 1 d . . . . .
H67A H 0.6637 0.6906 0.4825 0.073 Uiso 1 1 calc R U . . .
H67B H 0.5562 0.6582 0.4519 0.073 Uiso 1 1 calc R U . . .
N6 N 0.6459(3) 0.6392(3) 0.40401(15) 0.0619(11) Uani 1 1 d . . . . .
C68 C 0.5679(4) 0.5930(4) 0.3615(2) 0.0669(15) Uani 1 1 d . . . . .
C69 C 0.4885(4) 0.6174(4) 0.3541(2) 0.0777(17) Uani 1 1 d . . . . .
H69 H 0.4886 0.6680 0.3773 0.093 Uiso 1 1 calc R U . . .
C70 C 0.4112(5) 0.5706(5) 0.3146(2) 0.089(2) Uani 1 1 d . . . . .
H70 H 0.3591 0.5897 0.3105 0.107 Uiso 1 1 calc R U . . .
C71 C 0.4075(5) 0.4952(5) 0.2801(2) 0.100(2) Uani 1 1 d . . . . .
H71 H 0.3537 0.4624 0.2527 0.120 Uiso 1 1 calc R U . . .
C72 C 0.4846(5) 0.4700(5) 0.2871(2) 0.089(2) Uani 1 1 d . . . . .
H72 H 0.4836 0.4193 0.2637 0.107 Uiso 1 1 calc R U . . .
C73 C 0.5639(4) 0.5159(4) 0.3272(2) 0.0742(17) Uani 1 1 d . . . . .
C74 C 0.6436(4) 0.4802(4) 0.3348(2) 0.0741(17) Uani 1 1 d . . . . .
H74A H 0.6366 0.4375 0.3021 0.089 Uiso 1 1 calc R U . . .
H74B H 0.7061 0.5337 0.3378 0.089 Uiso 1 1 calc R U . . .
C75 C 0.6451(4) 0.4296(4) 0.3840(2) 0.0708(16) Uani 1 1 d . . . . .
H75A H 0.6361 0.4647 0.4157 0.085 Uiso 1 1 calc R U . . .
H75B H 0.5923 0.3669 0.3772 0.085 Uiso 1 1 calc R U . . .
C76 C 0.8209(4) 0.4938(4) 0.4239(2) 0.0644(14) Uani 1 1 d . . . . .
C77 C 0.7388(4) 0.4211(4) 0.3950(2) 0.0636(14) Uani 1 1 d . . . . .
C78 C 0.7505(4) 0.3424(4) 0.3730(2) 0.0722(16) Uani 1 1 d . . . . .
H78 H 0.6960 0.2915 0.3537 0.087 Uiso 1 1 calc R U . . .
C79 C 0.8385(5) 0.3367(4) 0.3786(2) 0.0784(17) Uani 1 1 d . . . . .
H79 H 0.8444 0.2823 0.3633 0.094 Uiso 1 1 calc R U . . .
C80 C 0.9188(4) 0.4105(4) 0.4067(2) 0.0771(17) Uani 1 1 d . . . . .
H80 H 0.9801 0.4075 0.4102 0.093 Uiso 1 1 calc R U . . .
C81 C 0.9090(4) 0.4881(4) 0.4295(2) 0.0715(16) Uani 1 1 d . . . . .
H81 H 0.9636 0.5382 0.4493 0.086 Uiso 1 1 calc R U . . .
N7 N 0.8130(3) 0.5773(3) 0.44787(16) 0.0619(11) Uani 1 1 d . . . . .
C82 C 0.8388(4) 0.5944(4) 0.5001(2) 0.0640(14) Uani 1 1 d . . . . .
H82 H 0.8506 0.5471 0.5175 0.077 Uiso 1 1 calc R U . . .
O4 O 0.8348(2) 0.7606(2) 0.46038(13) 0.0601(9) Uani 1 1 d . . . . .
C83 C 0.8510(3) 0.7585(4) 0.5132(2) 0.0582(13) Uani 1 1 d . . . . .
C84 C 0.8514(4) 0.6770(4) 0.5348(2) 0.0579(13) Uani 1 1 d . . . . .
C85 C 0.8710(4) 0.6775(4) 0.59064(19) 0.0588(13) Uani 1 1 d . . . . .
H85 H 0.8713 0.6223 0.6039 0.071 Uiso 1 1 calc R U . . .
C86 C 0.8901(4) 0.7549(4) 0.6277(2) 0.0600(13) Uani 1 1 d . . . . .
C87 C 0.8917(4) 0.8344(4) 0.6052(2) 0.0608(14) Uani 1 1 d . . . . .
H87 H 0.9061 0.8892 0.6293 0.073 Uiso 1 1 calc R U . . .
C88 C 0.8739(3) 0.8392(4) 0.5502(2) 0.0580(13) Uani 1 1 d . . . . .
C89 C 0.9102(4) 0.7529(4) 0.6882(2) 0.0653(14) Uani 1 1 d D U . . .
C90 C 1.0014(7) 0.7339(8) 0.7005(3) 0.097(3) Uani 0.728(9) 1 d D U P A 1
H90A H 1.0158 0.7323 0.7395 0.146 Uiso 0.728(9) 1 calc R U P A 1
H90B H 0.9914 0.6739 0.6808 0.146 Uiso 0.728(9) 1 calc R U P A 1
H90C H 1.0551 0.7835 0.6891 0.146 Uiso 0.728(9) 1 calc R U P A 1
C91 C 0.9270(7) 0.8466(6) 0.7210(3) 0.083(3) Uani 0.728(9) 1 d D U P A 1
H91A H 0.9398 0.8424 0.7598 0.124 Uiso 0.728(9) 1 calc R U P A 1
H91B H 0.9822 0.8964 0.7109 0.124 Uiso 0.728(9) 1 calc R U P A 1
H91C H 0.8698 0.8603 0.7131 0.124 Uiso 0.728(9) 1 calc R U P A 1
C92 C 0.8247(7) 0.6770(6) 0.7060(3) 0.087(3) Uani 0.728(9) 1 d D U P A 1
H92A H 0.8382 0.6760 0.7451 0.130 Uiso 0.728(9) 1 calc R U P A 1
H92B H 0.7672 0.6901 0.6974 0.130 Uiso 0.728(9) 1 calc R U P A 1
H92C H 0.8140 0.6163 0.6869 0.130 Uiso 0.728(9) 1 calc R U P A 1
C90X C 1.0127(11) 0.8256(14) 0.7100(8) 0.078(6) Uani 0.272(9) 1 d D U P A 2
H90D H 1.0272 0.8254 0.7491 0.117 Uiso 0.272(9) 1 calc R U P A 2
H90E H 1.0589 0.8099 0.6920 0.117 Uiso 0.272(9) 1 calc R U P A 2
H90F H 1.0169 0.8875 0.7026 0.117 Uiso 0.272(9) 1 calc R U P A 2
C91X C 0.8390(15) 0.7830(16) 0.7154(8) 0.075(6) Uani 0.272(9) 1 d D U P A 2
H91D H 0.8511 0.7821 0.7546 0.113 Uiso 0.272(9) 1 calc R U P A 2
H91E H 0.8479 0.8461 0.7080 0.113 Uiso 0.272(9) 1 calc R U P A 2
H91F H 0.7731 0.7398 0.7007 0.113 Uiso 0.272(9) 1 calc R U P A 2
C92X C 0.8965(17) 0.6566(10) 0.7040(7) 0.073(6) Uani 0.272(9) 1 d D U P A 2
H92D H 0.9107 0.6606 0.7435 0.109 Uiso 0.272(9) 1 calc R U P A 2
H92E H 0.8299 0.6131 0.6911 0.109 Uiso 0.272(9) 1 calc R U P A 2
H92F H 0.9399 0.6345 0.6874 0.109 Uiso 0.272(9) 1 calc R U P A 2
C93 C 0.8767(4) 0.9256(4) 0.5307(2) 0.0611(14) Uani 1 1 d . . . . .
H93 H 0.8540 0.9259 0.4937 0.073 Uiso 1 1 calc R U . . .
N8 N 0.9098(3) 1.0012(3) 0.56364(17) 0.0605(11) Uani 1 1 d . . . . .
C94 C 0.9091(3) 1.0845(4) 0.5468(2) 0.0596(13) Uani 1 1 d . . . . .
C95 C 0.9125(4) 1.1050(4) 0.4937(2) 0.0671(15) Uani 1 1 d . . . . .
H95 H 0.9161 1.0613 0.4668 0.081 Uiso 1 1 calc R U . . .
C96 C 0.9106(4) 1.1886(4) 0.4797(2) 0.0726(16) Uani 1 1 d . . . . .
H96 H 0.9136 1.2025 0.4435 0.087 Uiso 1 1 calc R U . . .
C97 C 0.9043(4) 1.2524(4) 0.5196(3) 0.0752(16) Uani 1 1 d . . . . .
H97 H 0.8995 1.3083 0.5102 0.090 Uiso 1 1 calc R U . . .
C98 C 0.9051(4) 1.2335(4) 0.5723(2) 0.0691(15) Uani 1 1 d . . . . .
H98 H 0.9039 1.2785 0.5992 0.083 Uiso 1 1 calc R U . . .
C99 C 0.9076(4) 1.1520(4) 0.5874(2) 0.0592(13) Uani 1 1 d . . . . .
C100 C 0.9112(4) 1.1344(4) 0.6455(2) 0.0658(14) Uani 1 1 d . . . . .
H10D H 0.9305 1.1944 0.6687 0.079 Uiso 1 1 calc R U . . .
H10E H 0.9612 1.1098 0.6547 0.079 Uiso 1 1 calc R U . . .
C101 C 0.8153(4) 1.0654(4) 0.6585(2) 0.0636(14) Uani 1 1 d . . . . .
H10F H 0.7933 1.0072 0.6332 0.076 Uiso 1 1 calc R U . . .
H10G H 0.8264 1.0497 0.6956 0.076 Uiso 1 1 calc R U . . .
C102 C 0.7375(4) 1.1012(4) 0.65476(19) 0.0588(13) Uani 1 1 d . . . . .
C103 C 0.7427(4) 1.1743(4) 0.6919(2) 0.0649(14) Uani 1 1 d . . . . .
H103 H 0.7975 1.2016 0.7194 0.078 Uiso 1 1 calc R U . . .
C104 C 0.6728(5) 1.2083(4) 0.6905(2) 0.0737(16) Uani 1 1 d . . . . .
H104 H 0.6804 1.2591 0.7162 0.088 Uiso 1 1 calc R U . . .
C105 C 0.5900(4) 1.1687(4) 0.6514(2) 0.0744(16) Uani 1 1 d . . . . .
H105 H 0.5401 1.1907 0.6509 0.089 Uiso 1 1 calc R U . . .
C106 C 0.5823(4) 1.0968(4) 0.6135(2) 0.0684(15) Uani 1 1 d . . . . .
H106 H 0.5268 1.0687 0.5865 0.082 Uiso 1 1 calc R U . . .
C107 C 0.6570(4) 1.0656(3) 0.61509(19) 0.0567(13) Uani 1 1 d . . . . .
C108 C 0.4377(5) 0.8428(5) 0.5643(3) 0.107(2) Uani 1 1 d . . . . .
H11D H 0.4256 0.8508 0.5260 0.160 Uiso 1 1 calc R U . . .
H11E H 0.4257 0.8897 0.5867 0.160 Uiso 1 1 calc R U . . .
H11F H 0.3948 0.7804 0.5701 0.160 Uiso 1 1 calc R U . . .
C109 C 0.6120(6) 0.8258(4) 0.6530(2) 0.103(2) Uani 1 1 d . . . . .
H11G H 0.5837 0.7579 0.6523 0.154 Uiso 1 1 calc R U . . .
H11H H 0.5910 0.8548 0.6819 0.154 Uiso 1 1 calc R U . . .
H11I H 0.6822 0.8481 0.6597 0.154 Uiso 1 1 calc R U . . .
C110 C 0.8391(5) 0.6928(5) 0.3442(2) 0.092(2) Uani 1 1 d . . . . .
H11J H 0.8796 0.7595 0.3476 0.138 Uiso 1 1 calc R U . . .
H11K H 0.7903 0.6755 0.3117 0.138 Uiso 1 1 calc R U . . .
H11L H 0.8789 0.6569 0.3414 0.138 Uiso 1 1 calc R U . . .
N9 N 0.6202(4) 0.4751(4) 0.5188(2) 0.1023(18) Uani 1 1 d D . . . .
C111 C 0.6148(5) 0.5329(5) 0.5475(3) 0.0847(18) Uani 1 1 d D . . . .
C112 C 0.6070(5) 0.6057(5) 0.5822(2) 0.0866(19) Uani 1 1 d D . . . .
H11M H 0.6649 0.6629 0.5847 0.130 Uiso 1 1 calc R U . . .
H11N H 0.6000 0.5868 0.6184 0.130 Uiso 1 1 calc R U . . .
H11O H 0.5507 0.6171 0.5672 0.130 Uiso 1 1 calc R U . . .
N10 N 0.8899(4) 0.5372(4) 0.0146(2) 0.0951(17) Uani 1 1 d D . . . .
C113 C 0.9156(4) 0.4947(5) 0.0437(3) 0.0778(17) Uani 1 1 d D . . . .
C114 C 0.9474(4) 0.4405(5) 0.0786(2) 0.0830(18) Uani 1 1 d D . . . .
H11P H 0.8928 0.3832 0.0818 0.124 Uiso 1 1 calc R U . . .
H11Q H 0.9752 0.4765 0.1145 0.124 Uiso 1 1 calc R U . . .
H11R H 0.9961 0.4245 0.0635 0.124 Uiso 1 1 calc R U . . .
N11 N 0.6816(5) 0.5936(5) 0.0702(3) 0.120(2) Uani 1 1 d D . . . .
C115 C 0.7575(6) 0.6474(5) 0.0751(3) 0.090(2) Uani 1 1 d D . . . .
C116 C 0.8503(6) 0.7143(6) 0.0805(4) 0.127(3) Uani 1 1 d D . . . .
H11S H 0.8745 0.7123 0.0462 0.191 Uiso 1 1 calc R U . . .
H11T H 0.8916 0.7017 0.1092 0.191 Uiso 1 1 calc R U . . .
H11U H 0.8504 0.7761 0.0898 0.191 Uiso 1 1 calc R U . . .
N12 N 0.6012(10) 0.6432(9) 0.2083(5) 0.102(4) Uani 0.5 1 d D U P . .
C117 C 0.6834(12) 0.6786(10) 0.2054(4) 0.096(4) Uani 0.5 1 d D U P . .
C118 C 0.7754(12) 0.7008(12) 0.2044(5) 0.117(5) Uani 0.5 1 d D U P . .
H11V H 0.8126 0.7340 0.2396 0.175 Uiso 0.5 1 calc R U P . .
H11W H 0.7955 0.7410 0.1761 0.175 Uiso 0.5 1 calc R U P . .
H11X H 0.7866 0.6440 0.1967 0.175 Uiso 0.5 1 calc R U P . .
N13 N 0.8443(7) 0.4502(5) 0.6134(4) 0.149(3) Uani 1 1 d D . . . .
C119 C 0.7819(7) 0.3915(6) 0.5870(4) 0.115(3) Uani 1 1 d D . . . .
C120 C 0.7053(6) 0.3171(6) 0.5545(4) 0.131(3) Uani 1 1 d D . . . .
H12F H 0.7160 0.3167 0.5168 0.196 Uiso 1 1 calc R U . . .
H12G H 0.6451 0.3247 0.5570 0.196 Uiso 1 1 calc R U . . .
H12H H 0.7013 0.2581 0.5672 0.196 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 O1 1.761(4) . ?
Al1 C54 1.949(5) . ?
Al1 N1 1.963(5) . ?
Al1 C53 1.977(6) . ?
Al2 O2 1.768(4) . ?
Al2 N2 1.860(4) . ?
Al2 C55 1.963(5) . ?
Al2 N3 1.970(4) . ?
N1 C1 1.308(6) . ?
N1 C52 1.439(6) . ?
C1 C3 1.438(7) . ?
C1 H1 0.9500 . ?
O1 C2 1.337(5) . ?
C2 C7 1.400(7) . ?
C2 C3 1.423(7) . ?
C3 C4 1.406(7) . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(7) . ?
C5 C8 1.532(7) . ?
C6 C7 1.366(6) . ?
C6 H6 0.9500 . ?
C7 C12 1.523(7) . ?
C8 C10 1.488(9) . ?
C8 C9 1.488(8) . ?
C8 C11 1.540(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.472(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N2 C13 1.405(6) . ?
C13 C18 1.406(7) . ?
C13 C14 1.417(7) . ?
C14 C15 1.371(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.509(7) . ?
C19 C20 1.546(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.511(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.380(7) . ?
C21 C22 1.398(7) . ?
C22 C23 1.380(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.351(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C26 N3 1.457(6) . ?
N3 C27 1.308(6) . ?
C27 C29 1.421(7) . ?
C27 H27 0.9500 . ?
O2 C28 1.328(5) . ?
C28 C33 1.401(7) . ?
C28 C29 1.417(7) . ?
C29 C30 1.408(7) . ?
C30 C31 1.370(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(7) . ?
C31 C34 1.546(7) . ?
C32 C33 1.400(7) . ?
C32 H32 0.9500 . ?
C33 C38 1.459(7) . ?
C34 C36 1.482(9) . ?
C34 C37 1.488(10) . ?
C34 C35 1.570(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N4 1.283(6) . ?
C38 H38 0.9500 . ?
N4 C39 1.410(7) . ?
C39 C44 1.392(7) . ?
C39 C40 1.395(7) . ?
C40 C41 1.373(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.522(7) . ?
C45 C46 1.531(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.518(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C52 1.385(7) . ?
C47 C48 1.399(8) . ?
C48 C49 1.380(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.372(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(7) . ?
C51 H51 0.9500 . ?
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 . ?
Al3 O3 1.769(3) . ?
Al3 C109 1.931(7) . ?
Al3 C108 1.958(7) . ?
Al3 N5 1.964(5) . ?
Al4 O4 1.775(4) . ?
Al4 N6 1.864(4) . ?
Al4 C110 1.952(6) . ?
Al4 N7 1.974(5) . ?
N5 C56 1.300(6) . ?
N5 C107 1.463(6) . ?
C56 C58 1.436(7) . ?
C56 H56 0.9500 . ?
O3 C57 1.327(6) . ?
C57 C62 1.409(7) . ?
C57 C58 1.416(7) . ?
C58 C59 1.398(7) . ?
C59 C60 1.372(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.417(8) . ?
C60 C63 1.537(8) . ?
C61 C62 1.363(7) . ?
C61 H61 0.9500 . ?
C62 C67 1.512(7) . ?
C63 C64 1.506(9) . ?
C63 C65 1.517(9) . ?
C63 C66 1.546(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N6 1.478(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
N6 C68 1.415(6) . ?
C68 C69 1.402(7) . ?
C68 C73 1.410(7) . ?
C69 C70 1.365(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.395(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.376(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.522(8) . ?
C74 C75 1.515(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C77 1.483(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C81 1.375(7) . ?
C76 C77 1.401(7) . ?
C76 N7 1.455(6) . ?
C77 C78 1.399(7) . ?
C78 C79 1.374(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.388(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.375(7) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
N7 C82 1.299(6) . ?
C82 C84 1.442(7) . ?
C82 H82 0.9500 . ?
O4 C83 1.323(6) . ?
C83 C88 1.414(7) . ?
C83 C84 1.424(7) . ?
C84 C85 1.395(7) . ?
C85 C86 1.388(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.396(7) . ?
C86 C89 1.517(7) . ?
C87 C88 1.385(7) . ?
C87 H87 0.9500 . ?
C88 C93 1.459(8) . ?
C89 C92X 1.528(13) . ?
C89 C92 1.532(9) . ?
C89 C90 1.533(9) . ?
C89 C90X 1.543(13) . ?
C89 C91 1.546(9) . ?
C89 C91X 1.551(15) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C90X H90D 0.9800 . ?
C90X H90E 0.9800 . ?
C90X H90F 0.9800 . ?
C91X H91D 0.9800 . ?
C91X H91E 0.9800 . ?
C91X H91F 0.9800 . ?
C92X H92D 0.9800 . ?
C92X H92E 0.9800 . ?
C92X H92F 0.9800 . ?
C93 N8 1.282(6) . ?
C93 H93 0.9500 . ?
N8 C94 1.404(7) . ?
C94 C95 1.394(7) . ?
C94 C99 1.425(7) . ?
C95 C96 1.389(8) . ?
C95 H95 0.9500 . ?
C96 C97 1.404(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.375(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.370(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.500(7) . ?
C100 C101 1.542(7) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 C102 1.495(7) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 C107 1.382(7) . ?
C102 C103 1.396(7) . ?
C103 C104 1.363(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.399(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.382(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.402(7) . ?
C106 H106 0.9500 . ?
C108 H11D 0.9800 . ?
C108 H11E 0.9800 . ?
C108 H11F 0.9800 . ?
C109 H11G 0.9800 . ?
C109 H11H 0.9800 . ?
C109 H11I 0.9800 . ?
C110 H11J 0.9800 . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
N9 C111 1.152(7) . ?
C111 C112 1.438(8) . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
N10 C113 1.152(7) . ?
C113 C114 1.429(8) . ?
C114 H11P 0.9800 . ?
C114 H11Q 0.9800 . ?
C114 H11R 0.9800 . ?
N11 C115 1.128(8) . ?
C115 C116 1.387(9) . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
N12 C117 1.177(12) . ?
C117 C118 1.318(13) . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C118 H11X 0.9800 . ?
N13 C119 1.132(9) . ?
C119 C120 1.407(10) . ?
C120 H12F 0.9800 . ?
C120 H12G 0.9800 . ?
C120 H12H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C54 111.0(2) . . ?
O1 Al1 N1 94.49(17) . . ?
C54 Al1 N1 109.9(3) . . ?
O1 Al1 C53 113.1(3) . . ?
C54 Al1 C53 119.3(3) . . ?
N1 Al1 C53 105.9(2) . . ?
O2 Al2 N2 105.88(17) . . ?
O2 Al2 C55 109.2(2) . . ?
N2 Al2 C55 120.6(2) . . ?
O2 Al2 N3 94.49(17) . . ?
N2 Al2 N3 110.90(18) . . ?
C55 Al2 N3 112.3(2) . . ?
C1 N1 C52 117.9(4) . . ?
C1 N1 Al1 121.9(4) . . ?
C52 N1 Al1 119.8(3) . . ?
N1 C1 C3 125.4(5) . . ?
N1 C1 H1 117.3 . . ?
C3 C1 H1 117.3 . . ?
C2 O1 Al1 128.3(3) . . ?
O1 C2 C7 119.3(4) . . ?
O1 C2 C3 122.3(4) . . ?
C7 C2 C3 118.3(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 C1 117.5(5) . . ?
C2 C3 C1 122.1(4) . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 117.0(4) . . ?
C4 C5 C8 123.0(5) . . ?
C6 C5 C8 120.0(4) . . ?
C7 C6 C5 123.7(5) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C6 C7 C2 119.4(5) . . ?
C6 C7 C12 122.6(4) . . ?
C2 C7 C12 117.9(4) . . ?
C10 C8 C9 109.7(6) . . ?
C10 C8 C5 109.3(5) . . ?
C9 C8 C5 112.6(5) . . ?
C10 C8 C11 107.8(6) . . ?
C9 C8 C11 108.4(6) . . ?
C5 C8 C11 108.9(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C7 114.4(4) . . ?
N2 C12 H12A 108.7 . . ?
C7 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C7 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 N2 C12 114.4(4) . . ?
C13 N2 Al2 131.9(3) . . ?
C12 N2 Al2 112.4(3) . . ?
N2 C13 C18 121.3(5) . . ?
N2 C13 C14 122.3(5) . . ?
C18 C13 C14 116.3(5) . . ?
C15 C14 C13 122.0(6) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 117.7(6) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C18 C17 C16 122.5(6) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C13 119.7(5) . . ?
C17 C18 C19 118.9(5) . . ?
C13 C18 C19 121.3(5) . . ?
C18 C19 C20 114.0(4) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 109.7(4) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C26 C21 C22 117.7(5) . . ?
C26 C21 C20 120.9(5) . . ?
C22 C21 C20 121.3(5) . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.0(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.6(5) . . ?
C21 C26 N3 120.8(5) . . ?
C25 C26 N3 118.6(5) . . ?
C27 N3 C26 113.7(4) . . ?
C27 N3 Al2 119.2(3) . . ?
C26 N3 Al2 127.0(3) . . ?
N3 C27 C29 127.8(5) . . ?
N3 C27 H27 116.1 . . ?
C29 C27 H27 116.1 . . ?
C28 O2 Al2 129.3(3) . . ?
O2 C28 C33 121.3(4) . . ?
O2 C28 C29 120.4(4) . . ?
C33 C28 C29 118.2(4) . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 C27 117.6(5) . . ?
C28 C29 C27 122.6(4) . . ?
C31 C30 C29 122.6(5) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 116.9(5) . . ?
C30 C31 C34 122.3(5) . . ?
C32 C31 C34 120.8(5) . . ?
C31 C32 C33 123.1(5) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C28 119.4(5) . . ?
C32 C33 C38 119.8(5) . . ?
C28 C33 C38 120.8(5) . . ?
C36 C34 C37 115.9(7) . . ?
C36 C34 C31 108.2(5) . . ?
C37 C34 C31 110.8(5) . . ?
C36 C34 C35 106.1(6) . . ?
C37 C34 C35 103.7(7) . . ?
C31 C34 C35 112.1(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C33 120.4(5) . . ?
N4 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C38 N4 C39 121.2(4) . . ?
C44 C39 C40 119.4(5) . . ?
C44 C39 N4 117.5(5) . . ?
C40 C39 N4 123.0(5) . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 118.9(5) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C44 C43 C42 121.4(5) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C39 119.3(5) . . ?
C43 C44 C45 120.8(5) . . ?
C39 C44 C45 119.9(5) . . ?
C44 C45 C46 116.5(4) . . ?
C44 C45 H45A 108.2 . . ?
C46 C45 H45A 108.2 . . ?
C44 C45 H45B 108.2 . . ?
C46 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C47 C46 C45 114.3(5) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C52 C47 C48 116.9(5) . . ?
C52 C47 C46 123.7(5) . . ?
C48 C47 C46 119.3(5) . . ?
C49 C48 C47 121.9(5) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 119.5(6) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 119.1(6) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 120.9(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 121.5(5) . . ?
C51 C52 N1 117.8(5) . . ?
C47 C52 N1 120.5(4) . . ?
Al1 C53 H53A 109.5 . . ?
Al1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Al1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Al1 C54 H54A 109.5 . . ?
Al1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Al1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Al2 C55 H55A 109.5 . . ?
Al2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Al2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O3 Al3 C109 111.4(3) . . ?
O3 Al3 C108 111.6(3) . . ?
C109 Al3 C108 119.6(4) . . ?
O3 Al3 N5 94.66(18) . . ?
C109 Al3 N5 113.6(2) . . ?
C108 Al3 N5 103.0(3) . . ?
O4 Al4 N6 105.22(17) . . ?
O4 Al4 C110 109.7(3) . . ?
N6 Al4 C110 121.1(2) . . ?
O4 Al4 N7 94.30(17) . . ?
N6 Al4 N7 111.3(2) . . ?
C110 Al4 N7 111.6(3) . . ?
C56 N5 C107 117.2(4) . . ?
C56 N5 Al3 120.3(3) . . ?
C107 N5 Al3 121.6(3) . . ?
N5 C56 C58 125.8(5) . . ?
N5 C56 H56 117.1 . . ?
C58 C56 H56 117.1 . . ?
C57 O3 Al3 126.8(3) . . ?
O3 C57 C62 118.9(5) . . ?
O3 C57 C58 122.3(4) . . ?
C62 C57 C58 118.6(5) . . ?
C59 C58 C57 120.0(4) . . ?
C59 C58 C56 117.4(5) . . ?
C57 C58 C56 122.4(5) . . ?
C60 C59 C58 122.1(5) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C61 116.4(5) . . ?
C59 C60 C63 123.5(6) . . ?
C61 C60 C63 120.1(5) . . ?
C62 C61 C60 124.0(5) . . ?
C62 C61 H61 118.0 . . ?
C60 C61 H61 118.0 . . ?
C61 C62 C57 118.8(5) . . ?
C61 C62 C67 122.8(4) . . ?
C57 C62 C67 118.3(5) . . ?
C64 C63 C65 109.5(7) . . ?
C64 C63 C60 112.2(5) . . ?
C65 C63 C60 110.6(5) . . ?
C64 C63 C66 108.1(7) . . ?
C65 C63 C66 109.0(6) . . ?
C60 C63 C66 107.3(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C67 C62 116.0(4) . . ?
N6 C67 H67A 108.3 . . ?
C62 C67 H67A 108.3 . . ?
N6 C67 H67B 108.3 . . ?
C62 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
C68 N6 C67 114.5(4) . . ?
C68 N6 Al4 131.0(3) . . ?
C67 N6 Al4 113.2(3) . . ?
C69 C68 C73 117.3(5) . . ?
C69 C68 N6 121.5(5) . . ?
C73 C68 N6 121.1(5) . . ?
C70 C69 C68 121.9(5) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C69 C70 C71 121.0(6) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C72 C71 C70 117.7(5) . . ?
C72 C71 H71 121.1 . . ?
C70 C71 H71 121.1 . . ?
C71 C72 C73 122.5(5) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C72 C73 C68 119.6(5) . . ?
C72 C73 C74 119.5(5) . . ?
C68 C73 C74 120.9(5) . . ?
C75 C74 C73 114.5(5) . . ?
C75 C74 H74A 108.6 . . ?
C73 C74 H74A 108.6 . . ?
C75 C74 H74B 108.6 . . ?
C73 C74 H74B 108.6 . . ?
H74A C74 H74B 107.6 . . ?
C77 C75 C74 108.9(5) . . ?
C77 C75 H75A 109.9 . . ?
C74 C75 H75A 109.9 . . ?
C77 C75 H75B 109.9 . . ?
C74 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
C81 C76 C77 121.1(5) . . ?
C81 C76 N7 119.4(5) . . ?
C77 C76 N7 119.5(5) . . ?
C78 C77 C76 117.1(5) . . ?
C78 C77 C75 120.9(5) . . ?
C76 C77 C75 121.8(5) . . ?
C79 C78 C77 121.8(5) . . ?
C79 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
C78 C79 C80 119.8(5) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C81 C80 C79 119.5(5) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C80 C81 C76 120.8(5) . . ?
C80 C81 H81 119.6 . . ?
C76 C81 H81 119.6 . . ?
C82 N7 C76 114.0(5) . . ?
C82 N7 Al4 119.9(4) . . ?
C76 N7 Al4 125.9(3) . . ?
N7 C82 C84 127.6(5) . . ?
N7 C82 H82 116.2 . . ?
C84 C82 H82 116.2 . . ?
C83 O4 Al4 128.7(3) . . ?
O4 C83 C88 121.0(5) . . ?
O4 C83 C84 121.4(4) . . ?
C88 C83 C84 117.5(4) . . ?
C85 C84 C83 120.2(4) . . ?
C85 C84 C82 118.1(5) . . ?
C83 C84 C82 121.5(5) . . ?
C86 C85 C84 123.1(5) . . ?
C86 C85 H85 118.5 . . ?
C84 C85 H85 118.5 . . ?
C85 C86 C87 115.3(5) . . ?
C85 C86 C89 121.7(5) . . ?
C87 C86 C89 122.9(5) . . ?
C88 C87 C86 124.7(5) . . ?
C88 C87 H87 117.7 . . ?
C86 C87 H87 117.7 . . ?
C87 C88 C83 119.1(5) . . ?
C87 C88 C93 120.6(5) . . ?
C83 C88 C93 120.3(5) . . ?
C86 C89 C92X 114.0(8) . . ?
C86 C89 C92 109.9(5) . . ?
C86 C89 C90 108.0(5) . . ?
C92 C89 C90 110.9(7) . . ?
C86 C89 C90X 108.1(8) . . ?
C92X C89 C90X 111.7(12) . . ?
C86 C89 C91 112.0(5) . . ?
C92 C89 C91 107.7(6) . . ?
C90 C89 C91 108.4(6) . . ?
C86 C89 C91X 108.4(8) . . ?
C92X C89 C91X 106.6(11) . . ?
C90X C89 C91X 107.8(12) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C90X H90D 109.5 . . ?
C89 C90X H90E 109.5 . . ?
H90D C90X H90E 109.5 . . ?
C89 C90X H90F 109.5 . . ?
H90D C90X H90F 109.5 . . ?
H90E C90X H90F 109.5 . . ?
C89 C91X H91D 109.5 . . ?
C89 C91X H91E 109.5 . . ?
H91D C91X H91E 109.5 . . ?
C89 C91X H91F 109.5 . . ?
H91D C91X H91F 109.5 . . ?
H91E C91X H91F 109.5 . . ?
C89 C92X H92D 109.5 . . ?
C89 C92X H92E 109.5 . . ?
H92D C92X H92E 109.5 . . ?
C89 C92X H92F 109.5 . . ?
H92D C92X H92F 109.5 . . ?
H92E C92X H92F 109.5 . . ?
N8 C93 C88 119.7(5) . . ?
N8 C93 H93 120.2 . . ?
C88 C93 H93 120.2 . . ?
C93 N8 C94 121.1(5) . . ?
C95 C94 N8 123.8(5) . . ?
C95 C94 C99 119.3(5) . . ?
N8 C94 C99 116.9(5) . . ?
C96 C95 C94 120.8(5) . . ?
C96 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
C95 C96 C97 119.2(5) . . ?
C95 C96 H96 120.4 . . ?
C97 C96 H96 120.4 . . ?
C98 C97 C96 119.7(6) . . ?
C98 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
C99 C98 C97 122.3(5) . . ?
C99 C98 H98 118.8 . . ?
C97 C98 H98 118.8 . . ?
C98 C99 C94 118.6(5) . . ?
C98 C99 C100 121.1(5) . . ?
C94 C99 C100 120.3(5) . . ?
C99 C100 C101 114.0(4) . . ?
C99 C100 H10D 108.8 . . ?
C101 C100 H10D 108.8 . . ?
C99 C100 H10E 108.8 . . ?
C101 C100 H10E 108.8 . . ?
H10D C100 H10E 107.7 . . ?
C102 C101 C100 114.1(5) . . ?
C102 C101 H10F 108.7 . . ?
C100 C101 H10F 108.7 . . ?
C102 C101 H10G 108.7 . . ?
C100 C101 H10G 108.7 . . ?
H10F C101 H10G 107.6 . . ?
C107 C102 C103 115.8(5) . . ?
C107 C102 C101 123.2(4) . . ?
C103 C102 C101 121.0(5) . . ?
C104 C103 C102 123.0(5) . . ?
C104 C103 H103 118.5 . . ?
C102 C103 H103 118.5 . . ?
C103 C104 C105 120.3(5) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 119.8 . . ?
C106 C105 C104 118.5(6) . . ?
C106 C105 H105 120.7 . . ?
C104 C105 H105 120.7 . . ?
C105 C106 C107 119.6(5) . . ?
C105 C106 H106 120.2 . . ?
C107 C106 H106 120.2 . . ?
C102 C107 C106 122.6(4) . . ?
C102 C107 N5 120.4(5) . . ?
C106 C107 N5 116.8(4) . . ?
Al3 C108 H11D 109.5 . . ?
Al3 C108 H11E 109.5 . . ?
H11D C108 H11E 109.5 . . ?
Al3 C108 H11F 109.5 . . ?
H11D C108 H11F 109.5 . . ?
H11E C108 H11F 109.5 . . ?
Al3 C109 H11G 109.5 . . ?
Al3 C109 H11H 109.5 . . ?
H11G C109 H11H 109.5 . . ?
Al3 C109 H11I 109.5 . . ?
H11G C109 H11I 109.5 . . ?
H11H C109 H11I 109.5 . . ?
Al4 C110 H11J 109.5 . . ?
Al4 C110 H11K 109.5 . . ?
H11J C110 H11K 109.5 . . ?
Al4 C110 H11L 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
N9 C111 C112 178.5(8) . . ?
C111 C112 H11M 109.5 . . ?
C111 C112 H11N 109.5 . . ?
H11M C112 H11N 109.5 . . ?
C111 C112 H11O 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
N10 C113 C114 178.6(7) . . ?
C113 C114 H11P 109.5 . . ?
C113 C114 H11Q 109.5 . . ?
H11P C114 H11Q 109.5 . . ?
C113 C114 H11R 109.5 . . ?
H11P C114 H11R 109.5 . . ?
H11Q C114 H11R 109.5 . . ?
N11 C115 C116 179.0(10) . . ?
C115 C116 H11S 109.5 . . ?
C115 C116 H11T 109.5 . . ?
H11S C116 H11T 109.5 . . ?
C115 C116 H11U 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
N12 C117 C118 167.7(18) . . ?
C117 C118 H11V 109.5 . . ?
C117 C118 H11W 109.5 . . ?
H11V C118 H11W 109.5 . . ?
C117 C118 H11X 109.5 . . ?
H11V C118 H11X 109.5 . . ?
H11W C118 H11X 109.5 . . ?
N13 C119 C120 178.7(10) . . ?
C119 C120 H12F 109.5 . . ?
C119 C120 H12G 109.5 . . ?
H12F C120 H12G 109.5 . . ?
C119 C120 H12H 109.5 . . ?
H12F C120 H12H 109.5 . . ?
H12G C120 H12H 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
C52 N1 C1 C3 -179.7(4) . . . . ?
Al1 N1 C1 C3 -6.0(6) . . . . ?
C54 Al1 O1 C2 -139.2(4) . . . . ?
N1 Al1 O1 C2 -25.9(4) . . . . ?
C53 Al1 O1 C2 83.5(4) . . . . ?
Al1 O1 C2 C7 -165.3(3) . . . . ?
Al1 O1 C2 C3 18.1(6) . . . . ?
O1 C2 C3 C4 -179.4(4) . . . . ?
C7 C2 C3 C4 4.0(7) . . . . ?
O1 C2 C3 C1 4.2(7) . . . . ?
C7 C2 C3 C1 -172.4(4) . . . . ?
N1 C1 C3 C4 174.3(4) . . . . ?
N1 C1 C3 C2 -9.2(7) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C1 C3 C4 C5 174.7(4) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C3 C4 C5 C8 179.7(5) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C8 C5 C6 C7 -179.3(5) . . . . ?
C5 C6 C7 C2 1.0(7) . . . . ?
C5 C6 C7 C12 -175.7(4) . . . . ?
O1 C2 C7 C6 179.7(4) . . . . ?
C3 C2 C7 C6 -3.6(6) . . . . ?
O1 C2 C7 C12 -3.4(6) . . . . ?
C3 C2 C7 C12 173.3(4) . . . . ?
C4 C5 C8 C10 -129.5(7) . . . . ?
C6 C5 C8 C10 51.0(8) . . . . ?
C4 C5 C8 C9 -7.3(8) . . . . ?
C6 C5 C8 C9 173.2(5) . . . . ?
C4 C5 C8 C11 113.0(6) . . . . ?
C6 C5 C8 C11 -66.5(7) . . . . ?
C6 C7 C12 N2 4.4(6) . . . . ?
C2 C7 C12 N2 -172.4(4) . . . . ?
C7 C12 N2 C13 -90.7(5) . . . . ?
C7 C12 N2 Al2 77.5(4) . . . . ?
O2 Al2 N2 C13 156.7(4) . . . . ?
C55 Al2 N2 C13 32.3(5) . . . . ?
N3 Al2 N2 C13 -102.0(4) . . . . ?
O2 Al2 N2 C12 -8.8(3) . . . . ?
C55 Al2 N2 C12 -133.2(3) . . . . ?
N3 Al2 N2 C12 92.5(3) . . . . ?
C12 N2 C13 C18 -157.2(4) . . . . ?
Al2 N2 C13 C18 37.5(7) . . . . ?
C12 N2 C13 C14 20.6(7) . . . . ?
Al2 N2 C13 C14 -144.7(4) . . . . ?
N2 C13 C14 C15 -177.9(5) . . . . ?
C18 C13 C14 C15 0.0(8) . . . . ?
C13 C14 C15 C16 1.3(9) . . . . ?
C14 C15 C16 C17 -2.8(9) . . . . ?
C15 C16 C17 C18 3.2(9) . . . . ?
C16 C17 C18 C13 -2.0(8) . . . . ?
C16 C17 C18 C19 175.2(5) . . . . ?
N2 C13 C18 C17 178.3(5) . . . . ?
C14 C13 C18 C17 0.4(7) . . . . ?
N2 C13 C18 C19 1.2(7) . . . . ?
C14 C13 C18 C19 -176.7(5) . . . . ?
C17 C18 C19 C20 -108.6(6) . . . . ?
C13 C18 C19 C20 68.6(7) . . . . ?
C18 C19 C20 C21 -163.9(5) . . . . ?
C19 C20 C21 C26 84.3(6) . . . . ?
C19 C20 C21 C22 -93.2(6) . . . . ?
C26 C21 C22 C23 -1.3(7) . . . . ?
C20 C21 C22 C23 176.3(5) . . . . ?
C21 C22 C23 C24 0.1(8) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C26 0.3(8) . . . . ?
C22 C21 C26 C25 2.1(7) . . . . ?
C20 C21 C26 C25 -175.5(4) . . . . ?
C22 C21 C26 N3 -178.0(4) . . . . ?
C20 C21 C26 N3 4.4(7) . . . . ?
C24 C25 C26 C21 -1.6(8) . . . . ?
C24 C25 C26 N3 178.4(5) . . . . ?
C21 C26 N3 C27 120.7(5) . . . . ?
C25 C26 N3 C27 -59.4(6) . . . . ?
C21 C26 N3 Al2 -61.8(6) . . . . ?
C25 C26 N3 Al2 118.1(4) . . . . ?
C26 N3 C27 C29 172.4(5) . . . . ?
Al2 N3 C27 C29 -5.3(7) . . . . ?
N2 Al2 O2 C28 85.1(4) . . . . ?
C55 Al2 O2 C28 -143.7(4) . . . . ?
N3 Al2 O2 C28 -28.1(4) . . . . ?
Al2 O2 C28 C33 -161.8(3) . . . . ?
Al2 O2 C28 C29 20.3(6) . . . . ?
O2 C28 C29 C30 179.6(4) . . . . ?
C33 C28 C29 C30 1.7(7) . . . . ?
O2 C28 C29 C27 3.5(7) . . . . ?
C33 C28 C29 C27 -174.4(4) . . . . ?
N3 C27 C29 C30 174.0(5) . . . . ?
N3 C27 C29 C28 -9.9(8) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C27 C29 C30 C31 176.6(5) . . . . ?
C29 C30 C31 C32 -1.6(8) . . . . ?
C29 C30 C31 C34 178.6(5) . . . . ?
C30 C31 C32 C33 0.9(8) . . . . ?
C34 C31 C32 C33 -179.3(5) . . . . ?
C31 C32 C33 C28 1.1(7) . . . . ?
C31 C32 C33 C38 -178.8(5) . . . . ?
O2 C28 C33 C32 179.7(4) . . . . ?
C29 C28 C33 C32 -2.4(7) . . . . ?
O2 C28 C33 C38 -0.3(7) . . . . ?
C29 C28 C33 C38 177.6(4) . . . . ?
C30 C31 C34 C36 108.9(7) . . . . ?
C32 C31 C34 C36 -70.9(7) . . . . ?
C30 C31 C34 C37 -122.9(7) . . . . ?
C32 C31 C34 C37 57.2(8) . . . . ?
C30 C31 C34 C35 -7.6(8) . . . . ?
C32 C31 C34 C35 172.5(6) . . . . ?
C32 C33 C38 N4 11.2(7) . . . . ?
C28 C33 C38 N4 -168.7(5) . . . . ?
C33 C38 N4 C39 -176.5(4) . . . . ?
C38 N4 C39 C44 151.5(5) . . . . ?
C38 N4 C39 C40 -31.0(7) . . . . ?
C44 C39 C40 C41 -3.6(8) . . . . ?
N4 C39 C40 C41 178.9(5) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C40 C41 C42 C43 2.2(8) . . . . ?
C41 C42 C43 C44 -1.7(8) . . . . ?
C42 C43 C44 C39 -1.4(8) . . . . ?
C42 C43 C44 C45 178.2(5) . . . . ?
C40 C39 C44 C43 4.0(7) . . . . ?
N4 C39 C44 C43 -178.4(5) . . . . ?
C40 C39 C44 C45 -175.6(5) . . . . ?
N4 C39 C44 C45 2.0(7) . . . . ?
C43 C44 C45 C46 106.2(6) . . . . ?
C39 C44 C45 C46 -74.2(6) . . . . ?
C44 C45 C46 C47 -69.8(6) . . . . ?
C45 C46 C47 C52 110.3(6) . . . . ?
C45 C46 C47 C48 -72.6(6) . . . . ?
C52 C47 C48 C49 0.3(9) . . . . ?
C46 C47 C48 C49 -177.0(6) . . . . ?
C47 C48 C49 C50 2.1(10) . . . . ?
C48 C49 C50 C51 -2.8(10) . . . . ?
C49 C50 C51 C52 1.0(9) . . . . ?
C50 C51 C52 C47 1.5(9) . . . . ?
C50 C51 C52 N1 175.6(5) . . . . ?
C48 C47 C52 C51 -2.1(8) . . . . ?
C46 C47 C52 C51 175.1(5) . . . . ?
C48 C47 C52 N1 -176.1(5) . . . . ?
C46 C47 C52 N1 1.1(8) . . . . ?
C1 N1 C52 C51 93.4(6) . . . . ?
Al1 N1 C52 C51 -80.4(5) . . . . ?
C1 N1 C52 C47 -92.4(6) . . . . ?
Al1 N1 C52 C47 93.9(5) . . . . ?
C107 N5 C56 C58 -179.6(5) . . . . ?
Al3 N5 C56 C58 -10.3(7) . . . . ?
C109 Al3 O3 C57 -147.6(4) . . . . ?
C108 Al3 O3 C57 75.9(5) . . . . ?
N5 Al3 O3 C57 -30.0(4) . . . . ?
Al3 O3 C57 C62 -163.7(3) . . . . ?
Al3 O3 C57 C58 20.0(7) . . . . ?
O3 C57 C58 C59 178.7(4) . . . . ?
C62 C57 C58 C59 2.5(7) . . . . ?
O3 C57 C58 C56 4.7(8) . . . . ?
C62 C57 C58 C56 -171.6(5) . . . . ?
N5 C56 C58 C59 177.6(5) . . . . ?
N5 C56 C58 C57 -8.2(8) . . . . ?
C57 C58 C59 C60 0.7(8) . . . . ?
C56 C58 C59 C60 175.0(5) . . . . ?
C58 C59 C60 C61 -2.6(8) . . . . ?
C58 C59 C60 C63 179.9(5) . . . . ?
C59 C60 C61 C62 1.4(8) . . . . ?
C63 C60 C61 C62 179.0(5) . . . . ?
C60 C61 C62 C57 1.6(8) . . . . ?
C60 C61 C62 C67 -176.0(5) . . . . ?
O3 C57 C62 C61 -179.9(5) . . . . ?
C58 C57 C62 C61 -3.5(7) . . . . ?
O3 C57 C62 C67 -2.2(7) . . . . ?
C58 C57 C62 C67 174.2(4) . . . . ?
C59 C60 C63 C64 -9.8(9) . . . . ?
C61 C60 C63 C64 172.8(6) . . . . ?
C59 C60 C63 C65 -132.4(7) . . . . ?
C61 C60 C63 C65 50.2(8) . . . . ?
C59 C60 C63 C66 108.8(7) . . . . ?
C61 C60 C63 C66 -68.6(7) . . . . ?
C61 C62 C67 N6 6.4(7) . . . . ?
C57 C62 C67 N6 -171.3(4) . . . . ?
C62 C67 N6 C68 -89.5(6) . . . . ?
C62 C67 N6 Al4 78.9(5) . . . . ?
O4 Al4 N6 C68 158.1(5) . . . . ?
C110 Al4 N6 C68 33.1(6) . . . . ?
N7 Al4 N6 C68 -101.0(5) . . . . ?
O4 Al4 N6 C67 -8.0(4) . . . . ?
C110 Al4 N6 C67 -132.9(4) . . . . ?
N7 Al4 N6 C67 93.0(4) . . . . ?
C67 N6 C68 C69 18.3(8) . . . . ?
Al4 N6 C68 C69 -147.6(5) . . . . ?
C67 N6 C68 C73 -157.2(5) . . . . ?
Al4 N6 C68 C73 37.0(8) . . . . ?
C73 C68 C69 C70 -1.7(10) . . . . ?
N6 C68 C69 C70 -177.2(6) . . . . ?
C68 C69 C70 C71 0.8(11) . . . . ?
C69 C70 C71 C72 -0.3(12) . . . . ?
C70 C71 C72 C73 0.8(12) . . . . ?
C71 C72 C73 C68 -1.7(11) . . . . ?
C71 C72 C73 C74 176.1(7) . . . . ?
C69 C68 C73 C72 2.1(9) . . . . ?
N6 C68 C73 C72 177.7(6) . . . . ?
C69 C68 C73 C74 -175.7(6) . . . . ?
N6 C68 C73 C74 -0.1(9) . . . . ?
C72 C73 C74 C75 -105.2(7) . . . . ?
C68 C73 C74 C75 72.5(8) . . . . ?
C73 C74 C75 C77 -165.1(5) . . . . ?
C81 C76 C77 C78 0.8(9) . . . . ?
N7 C76 C77 C78 -179.8(5) . . . . ?
C81 C76 C77 C75 -174.0(5) . . . . ?
N7 C76 C77 C75 5.4(8) . . . . ?
C74 C75 C77 C78 -92.2(6) . . . . ?
C74 C75 C77 C76 82.5(6) . . . . ?
C76 C77 C78 C79 -0.8(9) . . . . ?
C75 C77 C78 C79 174.0(6) . . . . ?
C77 C78 C79 C80 -0.1(10) . . . . ?
C78 C79 C80 C81 1.1(10) . . . . ?
C79 C80 C81 C76 -1.1(9) . . . . ?
C77 C76 C81 C80 0.1(9) . . . . ?
N7 C76 C81 C80 -179.3(5) . . . . ?
C81 C76 N7 C82 -60.4(7) . . . . ?
C77 C76 N7 C82 120.2(6) . . . . ?
C81 C76 N7 Al4 115.3(5) . . . . ?
C77 C76 N7 Al4 -64.1(7) . . . . ?
C76 N7 C82 C84 171.2(5) . . . . ?
Al4 N7 C82 C84 -4.9(7) . . . . ?
N6 Al4 O4 C83 84.5(4) . . . . ?
C110 Al4 O4 C83 -143.7(4) . . . . ?
N7 Al4 O4 C83 -28.9(4) . . . . ?
Al4 O4 C83 C88 -162.2(4) . . . . ?
Al4 O4 C83 C84 21.4(7) . . . . ?
O4 C83 C84 C85 178.4(4) . . . . ?
C88 C83 C84 C85 1.9(7) . . . . ?
O4 C83 C84 C82 3.0(7) . . . . ?
C88 C83 C84 C82 -173.5(5) . . . . ?
N7 C82 C84 C85 174.3(5) . . . . ?
N7 C82 C84 C83 -10.2(8) . . . . ?
C83 C84 C85 C86 0.5(8) . . . . ?
C82 C84 C85 C86 176.1(5) . . . . ?
C84 C85 C86 C87 -2.2(7) . . . . ?
C84 C85 C86 C89 179.5(5) . . . . ?
C85 C86 C87 C88 1.5(8) . . . . ?
C89 C86 C87 C88 179.9(5) . . . . ?
C86 C87 C88 C83 0.8(8) . . . . ?
C86 C87 C88 C93 179.6(5) . . . . ?
O4 C83 C88 C87 -179.0(4) . . . . ?
C84 C83 C88 C87 -2.5(7) . . . . ?
O4 C83 C88 C93 2.2(7) . . . . ?
C84 C83 C88 C93 178.7(5) . . . . ?
C85 C86 C89 C92X -6.5(12) . . . . ?
C87 C86 C89 C92X 175.2(11) . . . . ?
C85 C86 C89 C92 -59.1(7) . . . . ?
C87 C86 C89 C92 122.7(7) . . . . ?
C85 C86 C89 C90 62.0(8) . . . . ?
C87 C86 C89 C90 -116.2(7) . . . . ?
C85 C86 C89 C90X 118.3(11) . . . . ?
C87 C86 C89 C90X -60.0(11) . . . . ?
C85 C86 C89 C91 -178.7(6) . . . . ?
C87 C86 C89 C91 3.0(8) . . . . ?
C85 C86 C89 C91X -125.0(11) . . . . ?
C87 C86 C89 C91X 56.7(11) . . . . ?
C87 C88 C93 N8 10.6(7) . . . . ?
C83 C88 C93 N8 -170.7(5) . . . . ?
C88 C93 N8 C94 -176.8(4) . . . . ?
C93 N8 C94 C95 -27.8(8) . . . . ?
C93 N8 C94 C99 154.2(5) . . . . ?
N8 C94 C95 C96 179.4(5) . . . . ?
C99 C94 C95 C96 -2.6(8) . . . . ?
C94 C95 C96 C97 -0.6(8) . . . . ?
C95 C96 C97 C98 3.4(9) . . . . ?
C96 C97 C98 C99 -3.0(9) . . . . ?
C97 C98 C99 C94 -0.2(8) . . . . ?
C97 C98 C99 C100 178.3(5) . . . . ?
C95 C94 C99 C98 3.0(7) . . . . ?
N8 C94 C99 C98 -178.8(5) . . . . ?
C95 C94 C99 C100 -175.5(5) . . . . ?
N8 C94 C99 C100 2.6(7) . . . . ?
C98 C99 C100 C101 105.0(6) . . . . ?
C94 C99 C100 C101 -76.5(6) . . . . ?
C99 C100 C101 C102 -67.7(6) . . . . ?
C100 C101 C102 C107 111.3(6) . . . . ?
C100 C101 C102 C103 -68.5(6) . . . . ?
C107 C102 C103 C104 1.2(8) . . . . ?
C101 C102 C103 C104 -179.0(5) . . . . ?
C102 C103 C104 C105 1.4(9) . . . . ?
C103 C104 C105 C106 -2.0(9) . . . . ?
C104 C105 C106 C107 0.0(9) . . . . ?
C103 C102 C107 C106 -3.3(8) . . . . ?
C101 C102 C107 C106 176.9(5) . . . . ?
C103 C102 C107 N5 -179.6(5) . . . . ?
C101 C102 C107 N5 0.6(8) . . . . ?
C105 C106 C107 C102 2.8(9) . . . . ?
C105 C106 C107 N5 179.2(5) . . . . ?
C56 N5 C107 C102 -97.8(6) . . . . ?
Al3 N5 C107 C102 93.1(5) . . . . ?
C56 N5 C107 C106 85.7(6) . . . . ?
Al3 N5 C107 C106 -83.4(5) . . . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_cr343
_database_code_depnum_ccdc_archive 'CCDC 1463689'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-06-20 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         'C104 H101 Al N8 O4, 5(C2 H3 N)'
_chemical_formula_sum            'C114 H116 Al N13 O4'
_chemical_formula_weight         1759.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.2328(2)
_cell_length_b                   27.3761(3)
_cell_length_c                   23.7006(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.9523(6)
_cell_angle_gamma                90
_cell_volume                     10019.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    234544
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G.M., (2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_number            191662
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.919
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17619
_reflns_number_gt                12308
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.0554P)²+7.7180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17619
_refine_ls_number_parameters     1095
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.20939(5) 0.86499(3) 0.40862(3) 0.02435(18) Uani 1 1 d . . . . .
O1 O 0.26929(10) 0.80811(6) 0.42346(8) 0.0268(4) Uani 1 1 d . . . . .
C1 C 0.24163(15) 0.76573(9) 0.39855(12) 0.0258(6) Uani 1 1 d . . . . .
C2 C 0.27453(16) 0.72193(9) 0.42876(12) 0.0287(6) Uani 1 1 d . . . . .
C3 C 0.23946(17) 0.67746(9) 0.40445(12) 0.0324(6) Uani 1 1 d . . . . .
H3 H 0.2601 0.6485 0.4262 0.039 Uiso 1 1 calc R U . . .
C4 C 0.17523(16) 0.67338(9) 0.34946(13) 0.0320(6) Uani 1 1 d . . . . .
C5 C 0.15030(16) 0.71606(9) 0.31799(12) 0.0306(6) Uani 1 1 d . . . . .
H5 H 0.1095 0.7144 0.2794 0.037 Uiso 1 1 calc R U . . .
C6 C 0.18283(15) 0.76190(9) 0.34073(12) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.13946(19) 0.62301(10) 0.32610(14) 0.0422(7) Uani 1 1 d . . . . .
C8 C 0.0982(3) 0.59924(13) 0.36979(18) 0.0734(11) Uani 1 1 d . . . . .
H8A H 0.0501 0.6196 0.3730 0.110 Uiso 1 1 calc R U . . .
H8B H 0.1417 0.5963 0.4089 0.110 Uiso 1 1 calc R U . . .
H8C H 0.0764 0.5667 0.3553 0.110 Uiso 1 1 calc R U . . .
C9 C 0.2142(2) 0.59053(11) 0.32133(16) 0.0569(9) Uani 1 1 d . . . . .
H9A H 0.1923 0.5576 0.3091 0.085 Uiso 1 1 calc R U . . .
H9B H 0.2591 0.5890 0.3600 0.085 Uiso 1 1 calc R U . . .
H9C H 0.2387 0.6043 0.2919 0.085 Uiso 1 1 calc R U . . .
C10 C 0.0718(2) 0.62619(11) 0.26527(16) 0.0578(10) Uani 1 1 d . . . . .
H10A H 0.0235 0.6467 0.2677 0.087 Uiso 1 1 calc R U . . .
H10B H 0.0503 0.5934 0.2520 0.087 Uiso 1 1 calc R U . . .
H10C H 0.0979 0.6406 0.2370 0.087 Uiso 1 1 calc R U . . .
C11 C 0.16244(16) 0.80350(9) 0.30184(12) 0.0282(6) Uani 1 1 d . . . . .
H11 H 0.1324 0.7977 0.2612 0.034 Uiso 1 1 calc R U . . .
N1 N 0.18206(13) 0.84854(7) 0.31815(9) 0.0275(5) Uani 1 1 d . . . . .
C12 C 0.16298(17) 0.88418(9) 0.27099(12) 0.0315(6) Uani 1 1 d . . . . .
C13 C 0.0837(2) 0.90811(11) 0.25504(14) 0.0453(8) Uani 1 1 d . . . . .
H13 H 0.0412 0.8991 0.2731 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0663(2) 0.94469(12) 0.21326(15) 0.0604(10) Uani 1 1 d . . . . .
H14 H 0.0118 0.9608 0.2026 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1271(3) 0.95808(12) 0.18686(16) 0.0607(10) Uani 1 1 d . . . . .
H15 H 0.1154 0.9838 0.1586 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2056(2) 0.93372(12) 0.20191(14) 0.0544(9) Uani 1 1 d . . . . .
H16 H 0.2475 0.9431 0.1835 0.065 Uiso 1 1 calc R U . . .
C17 C 0.22506(19) 0.89583(11) 0.24335(13) 0.0428(7) Uani 1 1 d . . . . .
C18 C 0.31030(19) 0.86870(14) 0.25577(15) 0.0586(10) Uani 1 1 d . . . . .
H18A H 0.3177 0.8469 0.2904 0.070 Uiso 1 1 calc R U . . .
H18B H 0.3584 0.8926 0.2662 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3156(2) 0.83784(14) 0.20227(15) 0.0641(11) Uani 1 1 d . . . . .
H19A H 0.3038 0.8594 0.1671 0.077 Uiso 1 1 calc R U . . .
H19B H 0.3754 0.8253 0.2109 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2536(2) 0.79505(14) 0.18704(14) 0.0562(10) Uani 1 1 d . . . . .
C21 C 0.1720(2) 0.80062(17) 0.14521(16) 0.0696(12) Uani 1 1 d . . . . .
H21 H 0.1555 0.8314 0.1267 0.084 Uiso 1 1 calc R U . . .
C22 C 0.1152(2) 0.7619(2) 0.13059(16) 0.0775(13) Uani 1 1 d . . . . .
H22 H 0.0594 0.7664 0.1027 0.093 Uiso 1 1 calc R U . . .
C23 C 0.1385(2) 0.71654(17) 0.15618(16) 0.0675(11) Uani 1 1 d . . . . .
H23 H 0.0995 0.6898 0.1454 0.081 Uiso 1 1 calc R U . . .
C24 C 0.2196(2) 0.71033(14) 0.19782(14) 0.0546(9) Uani 1 1 d . . . . .
H24 H 0.2363 0.6791 0.2150 0.066 Uiso 1 1 calc R U . . .
C25 C 0.27646(19) 0.74962(13) 0.21443(13) 0.0486(8) Uani 1 1 d . . . . .
N2 N 0.36118(15) 0.74469(10) 0.25459(11) 0.0448(6) Uani 1 1 d . . . . .
C26 C 0.37657(18) 0.71501(11) 0.29808(13) 0.0381(7) Uani 1 1 d . . . . .
H26 H 0.3301 0.6973 0.3048 0.046 Uiso 1 1 calc R U . . .
O2 O 0.41769(11) 0.64507(7) 0.38962(9) 0.0399(5) Uani 1 1 d . . . . .
H2 H 0.4362 0.6276 0.4201 0.060 Uiso 1 1 calc R U . . .
C27 C 0.48197(17) 0.67406(10) 0.38422(12) 0.0331(6) Uani 1 1 d . . . . .
C28 C 0.46472(17) 0.70780(10) 0.33780(13) 0.0345(7) Uani 1 1 d . . . . .
C29 C 0.53335(17) 0.73457(10) 0.32917(13) 0.0356(7) Uani 1 1 d . . . . .
H29 H 0.5215 0.7565 0.2966 0.043 Uiso 1 1 calc R U . . .
C30 C 0.61856(17) 0.73048(10) 0.36644(13) 0.0349(7) Uani 1 1 d . . . . .
C31 C 0.63305(18) 0.69824(10) 0.41359(13) 0.0373(7) Uani 1 1 d . . . . .
H31 H 0.6901 0.6953 0.4403 0.045 Uiso 1 1 calc R U . . .
C32 C 0.56710(17) 0.66978(10) 0.42348(12) 0.0333(6) Uani 1 1 d . . . . .
C33 C 0.69289(18) 0.75874(10) 0.35380(15) 0.0429(8) Uani 1 1 d . . . . .
C34 C 0.7182(3) 0.73109(12) 0.3051(2) 0.0780(13) Uani 1 1 d . . . . .
H34A H 0.7374 0.6981 0.3190 0.117 Uiso 1 1 calc R U . . .
H34B H 0.7652 0.7485 0.2959 0.117 Uiso 1 1 calc R U . . .
H34C H 0.6679 0.7291 0.2693 0.117 Uiso 1 1 calc R U . . .
C35 C 0.7709(2) 0.76356(15) 0.40846(19) 0.0812(13) Uani 1 1 d . . . . .
H35A H 0.7925 0.7310 0.4228 0.122 Uiso 1 1 calc R U . . .
H35B H 0.7543 0.7810 0.4394 0.122 Uiso 1 1 calc R U . . .
H35C H 0.8164 0.7819 0.3985 0.122 Uiso 1 1 calc R U . . .
C36 C 0.6637(2) 0.81002(11) 0.33088(16) 0.0520(9) Uani 1 1 d . . . . .
H36A H 0.7119 0.8272 0.3229 0.078 Uiso 1 1 calc R U . . .
H36B H 0.6457 0.8280 0.3608 0.078 Uiso 1 1 calc R U . . .
H36C H 0.6150 0.8077 0.2942 0.078 Uiso 1 1 calc R U . . .
C37 C 0.58875(18) 0.63457(10) 0.47092(13) 0.0380(7) Uani 1 1 d . . . . .
H37 H 0.6465 0.6337 0.4969 0.046 Uiso 1 1 calc R U . . .
N3 N 0.53349(14) 0.60442(8) 0.47966(10) 0.0356(6) Uani 1 1 d . . . . .
C38 C 0.56133(18) 0.56770(9) 0.52424(13) 0.0359(7) Uani 1 1 d . . . . .
C39 C 0.64192(19) 0.54519(10) 0.53512(14) 0.0412(7) Uani 1 1 d . . . . .
H39 H 0.6797 0.5552 0.5136 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6670(2) 0.50860(10) 0.57685(14) 0.0459(8) Uani 1 1 d . . . . .
H40 H 0.7220 0.4935 0.5841 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6126(2) 0.49387(11) 0.60804(14) 0.0477(8) Uani 1 1 d . . . . .
H41 H 0.6300 0.4689 0.6372 0.057 Uiso 1 1 calc R U . . .
C42 C 0.5324(2) 0.51559(10) 0.59672(14) 0.0445(8) Uani 1 1 d . . . . .
H42 H 0.4951 0.5051 0.6183 0.053 Uiso 1 1 calc R U . . .
C43 C 0.50454(19) 0.55243(10) 0.55472(13) 0.0388(7) Uani 1 1 d . . . . .
C44 C 0.41594(18) 0.57470(10) 0.54430(14) 0.0420(7) Uani 1 1 d . . . . .
H44A H 0.3733 0.5481 0.5407 0.050 Uiso 1 1 calc R U . . .
H44B H 0.3997 0.5926 0.5062 0.050 Uiso 1 1 calc R U . . .
C45 C 0.4105(2) 0.60965(11) 0.59342(14) 0.0452(8) Uani 1 1 d . . . . .
H45A H 0.3505 0.6221 0.5837 0.054 Uiso 1 1 calc R U . . .
H45B H 0.4233 0.5912 0.6311 0.054 Uiso 1 1 calc R U . . .
C46 C 0.47176(19) 0.65258(11) 0.60256(13) 0.0415(7) Uani 1 1 d . . . . .
C47 C 0.5437(2) 0.65578(13) 0.65231(14) 0.0520(9) Uani 1 1 d . . . . .
H47 H 0.5536 0.6309 0.6815 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6014(2) 0.69408(14) 0.66074(16) 0.0622(10) Uani 1 1 d . . . . .
H48 H 0.6501 0.6954 0.6955 0.075 Uiso 1 1 calc R U . . .
C49 C 0.5881(2) 0.73067(13) 0.61827(16) 0.0572(9) Uani 1 1 d . . . . .
H49 H 0.6280 0.7569 0.6235 0.069 Uiso 1 1 calc R U . . .
C50 C 0.51655(19) 0.72855(11) 0.56849(15) 0.0472(8) Uani 1 1 d . . . . .
H50 H 0.5074 0.7534 0.5392 0.057 Uiso 1 1 calc R U . . .
C51 C 0.45744(18) 0.69023(10) 0.56073(12) 0.0358(7) Uani 1 1 d . . . . .
N4 N 0.38339(15) 0.68590(8) 0.51004(10) 0.0362(6) Uani 1 1 d . . . . .
C52 C 0.34675(17) 0.72439(10) 0.48361(12) 0.0322(6) Uani 1 1 d . . . . .
H52 H 0.3670 0.7554 0.5000 0.039 Uiso 1 1 calc R U . . .
O3 O 0.10397(10) 0.83637(6) 0.40127(7) 0.0251(4) Uani 1 1 d . . . . .
C53 C 0.04432(15) 0.85723(8) 0.41999(11) 0.0247(6) Uani 1 1 d . . . . .
C54 C 0.06471(16) 0.87960(9) 0.47612(12) 0.0275(6) Uani 1 1 d . . . . .
C55 C -0.00055(16) 0.90046(9) 0.49511(12) 0.0309(6) Uani 1 1 d . . . . .
H55 H 0.0143 0.9138 0.5340 0.037 Uiso 1 1 calc R U . . .
C56 C -0.08664(16) 0.90252(9) 0.45941(12) 0.0299(6) Uani 1 1 d . . . . .
C57 C -0.10585(16) 0.88080(9) 0.40393(12) 0.0293(6) Uani 1 1 d . . . . .
H57 H -0.1639 0.8819 0.3784 0.035 Uiso 1 1 calc R U . . .
C58 C -0.04339(15) 0.85746(9) 0.38408(12) 0.0267(6) Uani 1 1 d . . . . .
C59 C -0.15444(17) 0.92846(10) 0.48195(13) 0.0349(7) Uani 1 1 d . . . . .
C60 C -0.12790(18) 0.98233(10) 0.49601(14) 0.0413(7) Uani 1 1 d . . . . .
H60A H -0.0699 0.9838 0.5249 0.062 Uiso 1 1 calc R U . . .
H60B H -0.1694 0.9984 0.5125 0.062 Uiso 1 1 calc R U . . .
H60C H -0.1276 0.9991 0.4595 0.062 Uiso 1 1 calc R U . . .
C61 C -0.16023(19) 0.90244(11) 0.53778(14) 0.0448(8) Uani 1 1 d . . . . .
H61A H -0.1759 0.8681 0.5285 0.067 Uiso 1 1 calc R U . . .
H61B H -0.2045 0.9183 0.5518 0.067 Uiso 1 1 calc R U . . .
H61C H -0.1041 0.9043 0.5688 0.067 Uiso 1 1 calc R U . . .
C62 C -0.24467(17) 0.92786(11) 0.43561(14) 0.0447(8) Uani 1 1 d . . . . .
H62A H -0.2424 0.9448 0.3997 0.067 Uiso 1 1 calc R U . . .
H62B H -0.2860 0.9444 0.4517 0.067 Uiso 1 1 calc R U . . .
H62C H -0.2631 0.8940 0.4259 0.067 Uiso 1 1 calc R U . . .
C63 C -0.06391(17) 0.83770(9) 0.32409(12) 0.0288(6) Uani 1 1 d . . . . .
H63 H -0.0188 0.8230 0.3123 0.035 Uiso 1 1 calc R U . . .
N5 N -0.13976(14) 0.83926(8) 0.28684(10) 0.0328(5) Uani 1 1 d . . . . .
C64 C -0.15095(17) 0.82478(10) 0.22760(12) 0.0332(6) Uani 1 1 d . . . . .
C65 C -0.11731(18) 0.78172(10) 0.21243(13) 0.0392(7) Uani 1 1 d . . . . .
H65 H -0.0842 0.7605 0.2427 0.047 Uiso 1 1 calc R U . . .
C66 C -0.1319(2) 0.76964(12) 0.15336(15) 0.0540(9) Uani 1 1 d . . . . .
H66 H -0.1091 0.7402 0.1430 0.065 Uiso 1 1 calc R U . . .
C67 C -0.1798(3) 0.80070(13) 0.10982(16) 0.0650(10) Uani 1 1 d . . . . .
H67 H -0.1893 0.7929 0.0692 0.078 Uiso 1 1 calc R U . . .
C68 C -0.2141(2) 0.84325(12) 0.12505(14) 0.0542(9) Uani 1 1 d . . . . .
H68 H -0.2476 0.8641 0.0945 0.065 Uiso 1 1 calc R U . . .
C69 C -0.20072(18) 0.85600(10) 0.18344(13) 0.0389(7) Uani 1 1 d . . . . .
C70 C -0.23863(17) 0.90156(10) 0.20132(13) 0.0396(7) Uani 1 1 d . . . . .
H70A H -0.2669 0.8928 0.2314 0.048 Uiso 1 1 calc R U . . .
H70B H -0.2838 0.9146 0.1663 0.048 Uiso 1 1 calc R U . . .
C71 C -0.17159(17) 0.94157(10) 0.22653(13) 0.0374(7) Uani 1 1 d . . . . .
H71A H -0.1169 0.9259 0.2501 0.045 Uiso 1 1 calc R U . . .
H71B H -0.1600 0.9588 0.1930 0.045 Uiso 1 1 calc R U . . .
C72 C -0.19669(16) 0.97894(9) 0.26511(12) 0.0321(6) Uani 1 1 d . . . . .
C73 C -0.28265(17) 0.98659(10) 0.26334(13) 0.0385(7) Uani 1 1 d . . . . .
H73 H -0.3268 0.9669 0.2378 0.046 Uiso 1 1 calc R U . . .
C74 C -0.30560(18) 1.02179(11) 0.29750(14) 0.0425(7) Uani 1 1 d . . . . .
H74 H -0.3647 1.0263 0.2950 0.051 Uiso 1 1 calc R U . . .
C75 C -0.24198(18) 1.05046(11) 0.33548(14) 0.0431(7) Uani 1 1 d . . . . .
H75 H -0.2571 1.0747 0.3593 0.052 Uiso 1 1 calc R U . . .
C76 C -0.15600(17) 1.04359(11) 0.33860(13) 0.0388(7) Uani 1 1 d . . . . .
H76 H -0.1124 1.0631 0.3649 0.047 Uiso 1 1 calc R U . . .
C77 C -0.13273(16) 1.00852(9) 0.30382(12) 0.0310(6) Uani 1 1 d . . . . .
N6 N -0.04660(13) 1.00865(8) 0.30169(10) 0.0315(5) Uani 1 1 d . . . . .
C78 C 0.01573(16) 0.99117(9) 0.34335(12) 0.0289(6) Uani 1 1 d . . . . .
H78 H 0.0040 0.9723 0.3736 0.035 Uiso 1 1 calc R U . . .
O4 O 0.15516(10) 0.92447(6) 0.39284(8) 0.0262(4) Uani 1 1 d . . . . .
C79 C 0.17259(16) 0.96572(9) 0.37069(11) 0.0260(6) Uani 1 1 d . . . . .
C80 C 0.10647(15) 1.00002(9) 0.34516(12) 0.0285(6) Uani 1 1 d . . . . .
C81 C 0.12668(16) 1.04238(9) 0.32043(13) 0.0325(6) Uani 1 1 d . . . . .
H81 H 0.0812 1.0648 0.3032 0.039 Uiso 1 1 calc R U . . .
C82 C 0.21013(16) 1.05432(9) 0.31916(13) 0.0320(6) Uani 1 1 d . . . . .
C83 C 0.27377(16) 1.02050(9) 0.34377(12) 0.0312(6) Uani 1 1 d . . . . .
H83 H 0.3313 1.0271 0.3439 0.037 Uiso 1 1 calc R U . . .
C84 C 0.25670(15) 0.97660(9) 0.36867(12) 0.0276(6) Uani 1 1 d . . . . .
C85 C 0.22589(17) 1.10191(10) 0.28971(14) 0.0386(7) Uani 1 1 d . . . . .
C86 C 0.1935(2) 1.14578(10) 0.31680(17) 0.0527(9) Uani 1 1 d . . . . .
H86A H 0.1316 1.1418 0.3117 0.079 Uiso 1 1 calc R U . . .
H86B H 0.2026 1.1758 0.2969 0.079 Uiso 1 1 calc R U . . .
H86C H 0.2256 1.1479 0.3592 0.079 Uiso 1 1 calc R U . . .
C87 C 0.1774(2) 1.09851(12) 0.22336(15) 0.0553(9) Uani 1 1 d . . . . .
H87A H 0.2017 1.0719 0.2059 0.083 Uiso 1 1 calc R U . . .
H87B H 0.1835 1.1294 0.2041 0.083 Uiso 1 1 calc R U . . .
H87C H 0.1160 1.0921 0.2176 0.083 Uiso 1 1 calc R U . . .
C88 C 0.32223(18) 1.10951(11) 0.29771(16) 0.0509(9) Uani 1 1 d . . . . .
H88A H 0.3544 1.1109 0.3401 0.076 Uiso 1 1 calc R U . . .
H88B H 0.3301 1.1402 0.2787 0.076 Uiso 1 1 calc R U . . .
H88C H 0.3439 1.0823 0.2794 0.076 Uiso 1 1 calc R U . . .
C89 C 0.32700(16) 0.94367(9) 0.39278(12) 0.0285(6) Uani 1 1 d . . . . .
H89 H 0.3822 0.9545 0.3918 0.034 Uiso 1 1 calc R U . . .
N7 N 0.32511(12) 0.90088(7) 0.41587(9) 0.0257(5) Uani 1 1 d . . . . .
C90 C 0.41157(15) 0.88159(9) 0.44373(12) 0.0279(6) Uani 1 1 d . . . . .
C91 C 0.43850(17) 0.83926(9) 0.42175(12) 0.0318(6) Uani 1 1 d . . . . .
H91 H 0.3993 0.8220 0.3899 0.038 Uiso 1 1 calc R U . . .
C92 C 0.52236(17) 0.82244(11) 0.44633(13) 0.0389(7) Uani 1 1 d . . . . .
H92 H 0.5406 0.7935 0.4315 0.047 Uiso 1 1 calc R U . . .
C93 C 0.57935(18) 0.84765(11) 0.49223(14) 0.0427(8) Uani 1 1 d . . . . .
H93 H 0.6371 0.8364 0.5088 0.051 Uiso 1 1 calc R U . . .
C94 C 0.55229(17) 0.88962(10) 0.51437(13) 0.0384(7) Uani 1 1 d . . . . .
H94 H 0.5921 0.9068 0.5460 0.046 Uiso 1 1 calc R U . . .
C95 C 0.46779(16) 0.90714(9) 0.49110(12) 0.0305(6) Uani 1 1 d . . . . .
C96 C 0.44077(16) 0.95122(9) 0.52030(13) 0.0333(6) Uani 1 1 d . . . . .
H96A H 0.4283 0.9787 0.4918 0.040 Uiso 1 1 calc R U . . .
H96B H 0.4901 0.9610 0.5549 0.040 Uiso 1 1 calc R U . . .
C97 C 0.36054(16) 0.94276(9) 0.54137(12) 0.0304(6) Uani 1 1 d . . . . .
H97A H 0.3582 0.9685 0.5701 0.037 Uiso 1 1 calc R U . . .
H97B H 0.3074 0.9453 0.5070 0.037 Uiso 1 1 calc R U . . .
C98 C 0.36330(15) 0.89342(9) 0.57002(12) 0.0267(6) Uani 1 1 d . . . . .
C99 C 0.43333(16) 0.88058(10) 0.61915(12) 0.0344(7) Uani 1 1 d . . . . .
H99 H 0.4775 0.9040 0.6354 0.041 Uiso 1 1 calc R U . . .
C100 C 0.43996(17) 0.83492(10) 0.64455(13) 0.0374(7) Uani 1 1 d . . . . .
H100 H 0.4888 0.8269 0.6774 0.045 Uiso 1 1 calc R U . . .
C101 C 0.37514(18) 0.80069(10) 0.62202(13) 0.0362(7) Uani 1 1 d . . . . .
H101 H 0.3796 0.7690 0.6391 0.043 Uiso 1 1 calc R U . . .
C102 C 0.30456(17) 0.81284(9) 0.57482(12) 0.0308(6) Uani 1 1 d . . . . .
H102 H 0.2596 0.7896 0.5598 0.037 Uiso 1 1 calc R U . . .
C103 C 0.29816(15) 0.85899(9) 0.54869(11) 0.0265(6) Uani 1 1 d . . . . .
N8 N 0.22114(12) 0.86970(7) 0.49980(9) 0.0251(5) Uani 1 1 d . . . . .
C104 C 0.15244(16) 0.87705(9) 0.51570(12) 0.0284(6) Uani 1 1 d . . . . .
H104 H 0.1605 0.8811 0.5569 0.034 Uiso 1 1 calc R U . . .
N9 N 0.4806(2) 0.99958(13) 0.3271(2) 0.0977(14) Uani 1 1 d . U . . .
C105 C 0.5082(2) 0.96316(13) 0.32272(16) 0.0520(9) Uani 1 1 d . U . . .
C106 C 0.5442(2) 0.91678(13) 0.3178(3) 0.0971(17) Uani 1 1 d . U . . .
H10D H 0.5170 0.9037 0.2779 0.146 Uiso 1 1 calc R U . . .
H10E H 0.5337 0.8945 0.3472 0.146 Uiso 1 1 calc R U . . .
H10F H 0.6067 0.9201 0.3248 0.146 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 O1 1.8121(17) . ?
Al1 O4 1.8338(17) . ?
Al1 O3 1.8410(17) . ?
Al1 N7 2.079(2) . ?
Al1 N1 2.100(2) . ?
Al1 N8 2.114(2) . ?
O1 C1 1.316(3) . ?
C1 C6 1.412(4) . ?
C1 C2 1.414(3) . ?
C2 C3 1.391(4) . ?
C2 C52 1.459(4) . ?
C3 C4 1.400(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 C7 1.532(4) . ?
C5 C6 1.403(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.438(4) . ?
C7 C10 1.522(4) . ?
C7 C9 1.536(4) . ?
C7 C8 1.541(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.302(3) . ?
C11 H11 0.9500 . ?
N1 C12 1.444(3) . ?
C12 C13 1.388(4) . ?
C12 C17 1.398(4) . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.517(4) . ?
C18 C19 1.548(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.514(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.397(5) . ?
C20 C25 1.399(5) . ?
C21 C22 1.377(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 N2 1.417(4) . ?
N2 C26 1.275(4) . ?
C26 C28 1.464(4) . ?
C26 H26 0.9500 . ?
O2 C27 1.348(3) . ?
O2 H2 0.8400 . ?
C27 C28 1.397(4) . ?
C27 C32 1.413(4) . ?
C28 C29 1.400(4) . ?
C29 C30 1.398(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(4) . ?
C30 C33 1.539(4) . ?
C31 C32 1.401(4) . ?
C31 H31 0.9500 . ?
C32 C37 1.440(4) . ?
C33 C35 1.513(5) . ?
C33 C36 1.527(4) . ?
C33 C34 1.538(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N3 1.282(3) . ?
C37 H37 0.9500 . ?
N3 C38 1.427(3) . ?
C38 C39 1.396(4) . ?
C38 C43 1.399(4) . ?
C39 C40 1.378(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.511(4) . ?
C44 C45 1.530(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.511(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.383(4) . ?
C46 C51 1.399(4) . ?
C47 C48 1.379(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(4) . ?
C50 H50 0.9500 . ?
C51 N4 1.418(3) . ?
N4 C52 1.276(3) . ?
C52 H52 0.9500 . ?
O3 C53 1.313(3) . ?
C53 C54 1.408(4) . ?
C53 C58 1.416(3) . ?
C54 C55 1.395(3) . ?
C54 C104 1.446(4) . ?
C55 C56 1.394(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(4) . ?
C56 C59 1.537(3) . ?
C57 C58 1.397(3) . ?
C57 H57 0.9500 . ?
C58 C63 1.461(4) . ?
C59 C61 1.531(4) . ?
C59 C62 1.536(4) . ?
C59 C60 1.544(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 N5 1.276(3) . ?
C63 H63 0.9500 . ?
N5 C64 1.416(3) . ?
C64 C65 1.392(4) . ?
C64 C69 1.399(4) . ?
C65 C66 1.386(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.378(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.508(4) . ?
C70 C71 1.530(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.509(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.399(4) . ?
C72 C77 1.410(4) . ?
C73 C74 1.382(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.386(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.392(4) . ?
C76 H76 0.9500 . ?
C77 N6 1.415(3) . ?
N6 C78 1.269(3) . ?
C78 C80 1.480(3) . ?
C78 H78 0.9500 . ?
O4 C79 1.312(3) . ?
C79 C84 1.413(3) . ?
C79 C80 1.414(3) . ?
C80 C81 1.384(4) . ?
C81 C82 1.403(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.376(4) . ?
C82 C85 1.536(4) . ?
C83 C84 1.403(3) . ?
C83 H83 0.9500 . ?
C84 C89 1.428(3) . ?
C85 C87 1.529(4) . ?
C85 C86 1.529(4) . ?
C85 C88 1.530(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 N7 1.297(3) . ?
C89 H89 0.9500 . ?
N7 C90 1.454(3) . ?
C90 C91 1.395(4) . ?
C90 C95 1.397(4) . ?
C91 C92 1.384(4) . ?
C91 H91 0.9500 . ?
C92 C93 1.377(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.390(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.396(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.522(4) . ?
C96 C97 1.549(3) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.506(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C103 1.390(3) . ?
C98 C99 1.399(4) . ?
C99 C100 1.377(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.387(4) . ?
C100 H100 0.9500 . ?
C101 C102 1.373(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.397(4) . ?
C102 H102 0.9500 . ?
C103 N8 1.449(3) . ?
N8 C104 1.298(3) . ?
C104 H104 0.9500 . ?
N9 C105 1.111(4) . ?
C105 C106 1.417(5) . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O4 176.18(8) . . ?
O1 Al1 O3 94.59(8) . . ?
O4 Al1 O3 89.14(7) . . ?
O1 Al1 N7 88.45(8) . . ?
O4 Al1 N7 87.82(8) . . ?
O3 Al1 N7 176.96(8) . . ?
O1 Al1 N1 86.89(8) . . ?
O4 Al1 N1 92.60(8) . . ?
O3 Al1 N1 85.09(8) . . ?
N7 Al1 N1 94.98(8) . . ?
O1 Al1 N8 88.85(8) . . ?
O4 Al1 N8 92.33(8) . . ?
O3 Al1 N8 84.89(8) . . ?
N7 Al1 N8 95.29(8) . . ?
N1 Al1 N8 168.76(8) . . ?
C1 O1 Al1 125.59(16) . . ?
O1 C1 C6 122.4(2) . . ?
O1 C1 C2 119.8(2) . . ?
C6 C1 C2 117.7(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C52 121.5(2) . . ?
C1 C2 C52 119.1(2) . . ?
C2 C3 C4 123.2(2) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 C7 123.5(3) . . ?
C3 C4 C7 119.9(2) . . ?
C4 C5 C6 122.5(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C11 118.5(2) . . ?
C1 C6 C11 121.1(2) . . ?
C10 C7 C4 111.9(2) . . ?
C10 C7 C9 108.6(3) . . ?
C4 C7 C9 109.1(2) . . ?
C10 C7 C8 108.9(3) . . ?
C4 C7 C8 109.4(3) . . ?
C9 C7 C8 108.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C6 124.9(2) . . ?
N1 C11 H11 117.5 . . ?
C6 C11 H11 117.5 . . ?
C11 N1 C12 115.8(2) . . ?
C11 N1 Al1 117.49(17) . . ?
C12 N1 Al1 124.95(16) . . ?
C13 C12 C17 120.4(3) . . ?
C13 C12 N1 119.3(2) . . ?
C17 C12 N1 120.2(2) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 117.4(3) . . ?
C16 C17 C18 119.7(3) . . ?
C12 C17 C18 122.9(3) . . ?
C17 C18 C19 112.7(3) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 114.7(3) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C25 119.0(4) . . ?
C21 C20 C19 120.0(3) . . ?
C25 C20 C19 121.0(3) . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 119.8(3) . . ?
C24 C25 N2 122.5(3) . . ?
C20 C25 N2 117.4(3) . . ?
C26 N2 C25 120.7(3) . . ?
N2 C26 C28 121.0(3) . . ?
N2 C26 H26 119.5 . . ?
C28 C26 H26 119.5 . . ?
C27 O2 H2 109.5 . . ?
O2 C27 C28 119.4(2) . . ?
O2 C27 C32 121.1(2) . . ?
C28 C27 C32 119.4(2) . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 C26 121.0(2) . . ?
C29 C28 C26 120.0(3) . . ?
C30 C29 C28 122.9(3) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C31 C30 C29 116.7(3) . . ?
C31 C30 C33 121.9(3) . . ?
C29 C30 C33 121.3(3) . . ?
C30 C31 C32 122.7(3) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C27 119.1(3) . . ?
C31 C32 C37 119.2(3) . . ?
C27 C32 C37 121.6(2) . . ?
C35 C33 C36 108.1(3) . . ?
C35 C33 C34 109.8(3) . . ?
C36 C33 C34 108.1(3) . . ?
C35 C33 C30 112.1(3) . . ?
C36 C33 C30 110.9(2) . . ?
C34 C33 C30 107.8(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C32 122.9(3) . . ?
N3 C37 H37 118.6 . . ?
C32 C37 H37 118.6 . . ?
C37 N3 C38 119.7(2) . . ?
C39 C38 C43 120.1(3) . . ?
C39 C38 N3 120.8(3) . . ?
C43 C38 N3 119.0(2) . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.5(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 122.0(3) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C38 117.8(3) . . ?
C42 C43 C44 119.5(3) . . ?
C38 C43 C44 122.7(3) . . ?
C43 C44 C45 113.8(3) . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 114.0(2) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C51 118.0(3) . . ?
C47 C46 C45 121.1(3) . . ?
C51 C46 C45 120.9(3) . . ?
C48 C47 C46 121.9(3) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 119.8(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 119.4(3) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C46 120.2(3) . . ?
C50 C51 N4 122.9(3) . . ?
C46 C51 N4 116.8(3) . . ?
C52 N4 C51 119.5(2) . . ?
N4 C52 C2 121.6(2) . . ?
N4 C52 H52 119.2 . . ?
C2 C52 H52 119.2 . . ?
C53 O3 Al1 122.91(15) . . ?
O3 C53 C54 121.7(2) . . ?
O3 C53 C58 120.6(2) . . ?
C54 C53 C58 117.8(2) . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 C104 120.3(2) . . ?
C53 C54 C104 119.3(2) . . ?
C56 C55 C54 122.7(3) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C57 C56 C55 116.6(2) . . ?
C57 C56 C59 123.4(2) . . ?
C55 C56 C59 119.9(2) . . ?
C56 C57 C58 122.7(2) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 H57 118.6 . . ?
C57 C58 C53 120.0(2) . . ?
C57 C58 C63 121.7(2) . . ?
C53 C58 C63 118.0(2) . . ?
C61 C59 C62 108.3(2) . . ?
C61 C59 C56 109.1(2) . . ?
C62 C59 C56 111.9(2) . . ?
C61 C59 C60 110.2(2) . . ?
C62 C59 C60 107.8(2) . . ?
C56 C59 C60 109.5(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N5 C63 C58 122.9(2) . . ?
N5 C63 H63 118.5 . . ?
C58 C63 H63 118.5 . . ?
C63 N5 C64 118.6(2) . . ?
C65 C64 C69 120.4(3) . . ?
C65 C64 N5 123.5(3) . . ?
C69 C64 N5 116.0(2) . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 119.4(3) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C66 C67 C68 120.2(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C69 C68 C67 121.5(3) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C68 C69 C64 118.2(3) . . ?
C68 C69 C70 122.7(3) . . ?
C64 C69 C70 119.1(3) . . ?
C69 C70 C71 113.5(2) . . ?
C69 C70 H70A 108.9 . . ?
C71 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
C71 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C72 C71 C70 115.4(2) . . ?
C72 C71 H71A 108.4 . . ?
C70 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C70 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
C73 C72 C77 117.5(2) . . ?
C73 C72 C71 122.4(2) . . ?
C77 C72 C71 120.1(2) . . ?
C74 C73 C72 122.2(3) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 119.6(3) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C74 C75 C76 119.6(3) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C77 120.9(3) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C76 C77 C72 120.1(2) . . ?
C76 C77 N6 118.1(2) . . ?
C72 C77 N6 121.1(2) . . ?
C78 N6 C77 122.1(2) . . ?
N6 C78 C80 120.5(2) . . ?
N6 C78 H78 119.7 . . ?
C80 C78 H78 119.7 . . ?
C79 O4 Al1 134.14(15) . . ?
O4 C79 C84 121.7(2) . . ?
O4 C79 C80 120.9(2) . . ?
C84 C79 C80 117.4(2) . . ?
C81 C80 C79 119.3(2) . . ?
C81 C80 C78 119.2(2) . . ?
C79 C80 C78 121.4(2) . . ?
C80 C81 C82 124.1(2) . . ?
C80 C81 H81 117.9 . . ?
C82 C81 H81 117.9 . . ?
C83 C82 C81 116.0(2) . . ?
C83 C82 C85 123.7(2) . . ?
C81 C82 C85 120.3(2) . . ?
C82 C83 C84 122.3(2) . . ?
C82 C83 H83 118.8 . . ?
C84 C83 H83 118.8 . . ?
C83 C84 C79 120.9(2) . . ?
C83 C84 C89 118.2(2) . . ?
C79 C84 C89 121.0(2) . . ?
C87 C85 C86 110.2(3) . . ?
C87 C85 C88 108.5(3) . . ?
C86 C85 C88 108.1(2) . . ?
C87 C85 C82 108.1(2) . . ?
C86 C85 C82 110.4(2) . . ?
C88 C85 C82 111.5(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N7 C89 C84 128.2(2) . . ?
N7 C89 H89 115.9 . . ?
C84 C89 H89 115.9 . . ?
C89 N7 C90 112.0(2) . . ?
C89 N7 Al1 122.00(17) . . ?
C90 N7 Al1 125.95(15) . . ?
C91 C90 C95 120.9(2) . . ?
C91 C90 N7 120.1(2) . . ?
C95 C90 N7 118.9(2) . . ?
C92 C91 C90 120.0(3) . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C93 C92 C91 120.0(3) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.0(3) . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 C95 121.4(3) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 H94 119.3 . . ?
C94 C95 C90 117.7(2) . . ?
C94 C95 C96 118.6(2) . . ?
C90 C95 C96 123.7(2) . . ?
C95 C96 C97 114.6(2) . . ?
C95 C96 H96A 108.6 . . ?
C97 C96 H96A 108.6 . . ?
C95 C96 H96B 108.6 . . ?
C97 C96 H96B 108.6 . . ?
H96A C96 H96B 107.6 . . ?
C98 C97 C96 111.6(2) . . ?
C98 C97 H97A 109.3 . . ?
C96 C97 H97A 109.3 . . ?
C98 C97 H97B 109.3 . . ?
C96 C97 H97B 109.3 . . ?
H97A C97 H97B 108.0 . . ?
C103 C98 C99 117.7(2) . . ?
C103 C98 C97 122.0(2) . . ?
C99 C98 C97 120.3(2) . . ?
C100 C99 C98 121.7(3) . . ?
C100 C99 H99 119.1 . . ?
C98 C99 H99 119.1 . . ?
C99 C100 C101 119.8(3) . . ?
C99 C100 H100 120.1 . . ?
C101 C100 H100 120.1 . . ?
C102 C101 C100 119.6(3) . . ?
C102 C101 H101 120.2 . . ?
C100 C101 H101 120.2 . . ?
C101 C102 C103 120.7(2) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C98 C103 C102 120.5(2) . . ?
C98 C103 N8 121.7(2) . . ?
C102 C103 N8 117.8(2) . . ?
C104 N8 C103 114.0(2) . . ?
C104 N8 Al1 119.42(18) . . ?
C103 N8 Al1 126.09(15) . . ?
N8 C104 C54 125.6(2) . . ?
N8 C104 H104 117.2 . . ?
C54 C104 H104 117.2 . . ?
N9 C105 C106 179.4(5) . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 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
O3 Al1 O1 C1 37.5(2) . . . . ?
N7 Al1 O1 C1 -142.35(19) . . . . ?
N1 Al1 O1 C1 -47.28(19) . . . . ?
N8 Al1 O1 C1 122.33(19) . . . . ?
Al1 O1 C1 C6 29.4(3) . . . . ?
Al1 O1 C1 C2 -153.98(18) . . . . ?
O1 C1 C2 C3 174.4(2) . . . . ?
C6 C1 C2 C3 -8.8(3) . . . . ?
O1 C1 C2 C52 -7.9(3) . . . . ?
C6 C1 C2 C52 168.9(2) . . . . ?
C1 C2 C3 C4 3.2(4) . . . . ?
C52 C2 C3 C4 -174.4(2) . . . . ?
C2 C3 C4 C5 3.2(4) . . . . ?
C2 C3 C4 C7 -179.5(2) . . . . ?
C3 C4 C5 C6 -3.9(4) . . . . ?
C7 C4 C5 C6 178.9(2) . . . . ?
C4 C5 C6 C1 -1.8(4) . . . . ?
C4 C5 C6 C11 171.5(2) . . . . ?
O1 C1 C6 C5 -175.1(2) . . . . ?
C2 C1 C6 C5 8.2(3) . . . . ?
O1 C1 C6 C11 11.7(4) . . . . ?
C2 C1 C6 C11 -165.0(2) . . . . ?
C5 C4 C7 C10 -1.7(4) . . . . ?
C3 C4 C7 C10 -178.8(3) . . . . ?
C5 C4 C7 C9 118.6(3) . . . . ?
C3 C4 C7 C9 -58.6(3) . . . . ?
C5 C4 C7 C8 -122.5(3) . . . . ?
C3 C4 C7 C8 60.4(3) . . . . ?
C5 C6 C11 N1 174.0(2) . . . . ?
C1 C6 C11 N1 -12.8(4) . . . . ?
C6 C11 N1 C12 174.2(2) . . . . ?
C6 C11 N1 Al1 -20.0(3) . . . . ?
C11 N1 C12 C13 92.3(3) . . . . ?
Al1 N1 C12 C13 -72.3(3) . . . . ?
C11 N1 C12 C17 -90.2(3) . . . . ?
Al1 N1 C12 C17 105.2(3) . . . . ?
C17 C12 C13 C14 -2.2(5) . . . . ?
N1 C12 C13 C14 175.3(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C12 -2.1(5) . . . . ?
C15 C16 C17 C18 176.9(3) . . . . ?
C13 C12 C17 C16 3.2(4) . . . . ?
N1 C12 C17 C16 -174.3(3) . . . . ?
C13 C12 C17 C18 -175.7(3) . . . . ?
N1 C12 C17 C18 6.8(4) . . . . ?
C16 C17 C18 C19 -67.7(4) . . . . ?
C12 C17 C18 C19 111.2(3) . . . . ?
C17 C18 C19 C20 -67.0(4) . . . . ?
C18 C19 C20 C21 92.4(4) . . . . ?
C18 C19 C20 C25 -87.3(4) . . . . ?
C25 C20 C21 C22 -0.7(5) . . . . ?
C19 C20 C21 C22 179.5(3) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C23 C24 C25 C20 -3.0(4) . . . . ?
C23 C24 C25 N2 -177.0(3) . . . . ?
C21 C20 C25 C24 2.9(4) . . . . ?
C19 C20 C25 C24 -177.4(3) . . . . ?
C21 C20 C25 N2 177.2(3) . . . . ?
C19 C20 C25 N2 -3.1(4) . . . . ?
C24 C25 N2 C26 -35.4(4) . . . . ?
C20 C25 N2 C26 150.5(3) . . . . ?
C25 N2 C26 C28 176.6(3) . . . . ?
O2 C27 C28 C29 -174.1(2) . . . . ?
C32 C27 C28 C29 3.7(4) . . . . ?
O2 C27 C28 C26 5.2(4) . . . . ?
C32 C27 C28 C26 -176.9(2) . . . . ?
N2 C26 C28 C27 -177.8(3) . . . . ?
N2 C26 C28 C29 1.6(4) . . . . ?
C27 C28 C29 C30 -2.5(4) . . . . ?
C26 C28 C29 C30 178.1(3) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C28 C29 C30 C33 177.1(2) . . . . ?
C29 C30 C31 C32 1.7(4) . . . . ?
C33 C30 C31 C32 -175.6(3) . . . . ?
C30 C31 C32 C27 -0.4(4) . . . . ?
C30 C31 C32 C37 175.5(3) . . . . ?
O2 C27 C32 C31 175.5(2) . . . . ?
C28 C27 C32 C31 -2.4(4) . . . . ?
O2 C27 C32 C37 -0.3(4) . . . . ?
C28 C27 C32 C37 -178.1(2) . . . . ?
C31 C30 C33 C35 -23.0(4) . . . . ?
C29 C30 C33 C35 159.8(3) . . . . ?
C31 C30 C33 C36 -143.9(3) . . . . ?
C29 C30 C33 C36 38.9(4) . . . . ?
C31 C30 C33 C34 98.0(3) . . . . ?
C29 C30 C33 C34 -79.2(3) . . . . ?
C31 C32 C37 N3 -174.0(3) . . . . ?
C27 C32 C37 N3 1.7(4) . . . . ?
C32 C37 N3 C38 174.4(2) . . . . ?
C37 N3 C38 C39 -36.1(4) . . . . ?
C37 N3 C38 C43 147.5(3) . . . . ?
C43 C38 C39 C40 -1.5(4) . . . . ?
N3 C38 C39 C40 -177.8(3) . . . . ?
C38 C39 C40 C41 0.2(4) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C41 C42 C43 C38 -0.9(4) . . . . ?
C41 C42 C43 C44 179.9(3) . . . . ?
C39 C38 C43 C42 1.8(4) . . . . ?
N3 C38 C43 C42 178.2(3) . . . . ?
C39 C38 C43 C44 -179.0(3) . . . . ?
N3 C38 C43 C44 -2.7(4) . . . . ?
C42 C43 C44 C45 74.9(3) . . . . ?
C38 C43 C44 C45 -104.3(3) . . . . ?
C43 C44 C45 C46 59.5(3) . . . . ?
C44 C45 C46 C47 -108.4(3) . . . . ?
C44 C45 C46 C51 71.3(3) . . . . ?
C51 C46 C47 C48 -1.3(4) . . . . ?
C45 C46 C47 C48 178.4(3) . . . . ?
C46 C47 C48 C49 -0.4(5) . . . . ?
C47 C48 C49 C50 0.9(5) . . . . ?
C48 C49 C50 C51 0.4(5) . . . . ?
C49 C50 C51 C46 -2.1(4) . . . . ?
C49 C50 C51 N4 -179.1(3) . . . . ?
C47 C46 C51 C50 2.6(4) . . . . ?
C45 C46 C51 C50 -177.2(3) . . . . ?
C47 C46 C51 N4 179.8(2) . . . . ?
C45 C46 C51 N4 0.0(4) . . . . ?
C50 C51 N4 C52 -31.0(4) . . . . ?
C46 C51 N4 C52 151.9(3) . . . . ?
C51 N4 C52 C2 175.3(2) . . . . ?
C3 C2 C52 N4 3.4(4) . . . . ?
C1 C2 C52 N4 -174.3(2) . . . . ?
O1 Al1 O3 C53 143.42(19) . . . . ?
O4 Al1 O3 C53 -37.43(19) . . . . ?
N1 Al1 O3 C53 -130.11(19) . . . . ?
N8 Al1 O3 C53 54.99(19) . . . . ?
Al1 O3 C53 C54 -45.5(3) . . . . ?
Al1 O3 C53 C58 135.10(19) . . . . ?
O3 C53 C54 C55 -178.6(2) . . . . ?
C58 C53 C54 C55 0.8(4) . . . . ?
O3 C53 C54 C104 -3.8(4) . . . . ?
C58 C53 C54 C104 175.6(2) . . . . ?
C53 C54 C55 C56 -3.3(4) . . . . ?
C104 C54 C55 C56 -178.0(2) . . . . ?
C54 C55 C56 C57 2.5(4) . . . . ?
C54 C55 C56 C59 -176.8(2) . . . . ?
C55 C56 C57 C58 0.6(4) . . . . ?
C59 C56 C57 C58 179.9(2) . . . . ?
C56 C57 C58 C53 -2.9(4) . . . . ?
C56 C57 C58 C63 -175.9(2) . . . . ?
O3 C53 C58 C57 -178.5(2) . . . . ?
C54 C53 C58 C57 2.1(3) . . . . ?
O3 C53 C58 C63 -5.2(3) . . . . ?
C54 C53 C58 C63 175.3(2) . . . . ?
C57 C56 C59 C61 119.1(3) . . . . ?
C55 C56 C59 C61 -61.6(3) . . . . ?
C57 C56 C59 C62 -0.7(4) . . . . ?
C55 C56 C59 C62 178.5(2) . . . . ?
C57 C56 C59 C60 -120.2(3) . . . . ?
C55 C56 C59 C60 59.1(3) . . . . ?
C57 C58 C63 N5 -1.9(4) . . . . ?
C53 C58 C63 N5 -175.0(2) . . . . ?
C58 C63 N5 C64 172.1(2) . . . . ?
C63 N5 C64 C65 48.4(4) . . . . ?
C63 N5 C64 C69 -133.2(3) . . . . ?
C69 C64 C65 C66 0.8(4) . . . . ?
N5 C64 C65 C66 179.2(3) . . . . ?
C64 C65 C66 C67 0.2(5) . . . . ?
C65 C66 C67 C68 -1.0(5) . . . . ?
C66 C67 C68 C69 0.8(5) . . . . ?
C67 C68 C69 C64 0.2(5) . . . . ?
C67 C68 C69 C70 -178.8(3) . . . . ?
C65 C64 C69 C68 -1.0(4) . . . . ?
N5 C64 C69 C68 -179.4(3) . . . . ?
C65 C64 C69 C70 178.1(2) . . . . ?
N5 C64 C69 C70 -0.4(4) . . . . ?
C68 C69 C70 C71 -107.4(3) . . . . ?
C64 C69 C70 C71 73.6(3) . . . . ?
C69 C70 C71 C72 -158.2(2) . . . . ?
C70 C71 C72 C73 -19.6(4) . . . . ?
C70 C71 C72 C77 161.8(2) . . . . ?
C77 C72 C73 C74 0.4(4) . . . . ?
C71 C72 C73 C74 -178.1(3) . . . . ?
C72 C73 C74 C75 -0.7(4) . . . . ?
C73 C74 C75 C76 0.2(5) . . . . ?
C74 C75 C76 C77 0.4(5) . . . . ?
C75 C76 C77 C72 -0.7(4) . . . . ?
C75 C76 C77 N6 169.8(3) . . . . ?
C73 C72 C77 C76 0.2(4) . . . . ?
C71 C72 C77 C76 178.8(3) . . . . ?
C73 C72 C77 N6 -170.0(2) . . . . ?
C71 C72 C77 N6 8.6(4) . . . . ?
C76 C77 N6 C78 78.1(3) . . . . ?
C72 C77 N6 C78 -111.5(3) . . . . ?
C77 N6 C78 C80 -168.5(2) . . . . ?
O3 Al1 O4 C79 -154.5(2) . . . . ?
N7 Al1 O4 C79 25.4(2) . . . . ?
N1 Al1 O4 C79 -69.4(2) . . . . ?
N8 Al1 O4 C79 120.7(2) . . . . ?
Al1 O4 C79 C84 -18.4(4) . . . . ?
Al1 O4 C79 C80 158.39(19) . . . . ?
O4 C79 C80 C81 -177.8(2) . . . . ?
C84 C79 C80 C81 -0.9(4) . . . . ?
O4 C79 C80 C78 1.0(4) . . . . ?
C84 C79 C80 C78 178.0(2) . . . . ?
N6 C78 C80 C81 28.9(4) . . . . ?
N6 C78 C80 C79 -149.9(3) . . . . ?
C79 C80 C81 C82 -0.5(4) . . . . ?
C78 C80 C81 C82 -179.4(3) . . . . ?
C80 C81 C82 C83 0.9(4) . . . . ?
C80 C81 C82 C85 179.0(3) . . . . ?
C81 C82 C83 C84 0.1(4) . . . . ?
C85 C82 C83 C84 -177.9(3) . . . . ?
C82 C83 C84 C79 -1.5(4) . . . . ?
C82 C83 C84 C89 179.6(3) . . . . ?
O4 C79 C84 C83 178.8(2) . . . . ?
C80 C79 C84 C83 1.8(4) . . . . ?
O4 C79 C84 C89 -2.3(4) . . . . ?
C80 C79 C84 C89 -179.2(2) . . . . ?
C83 C82 C85 C87 112.6(3) . . . . ?
C81 C82 C85 C87 -65.3(3) . . . . ?
C83 C82 C85 C86 -126.8(3) . . . . ?
C81 C82 C85 C86 55.3(4) . . . . ?
C83 C82 C85 C88 -6.6(4) . . . . ?
C81 C82 C85 C88 175.5(3) . . . . ?
C83 C84 C89 N7 -177.5(3) . . . . ?
C79 C84 C89 N7 3.5(4) . . . . ?
C84 C89 N7 C90 -171.2(3) . . . . ?
C84 C89 N7 Al1 11.4(4) . . . . ?
C89 N7 C90 C91 -116.2(3) . . . . ?
Al1 N7 C90 C91 61.1(3) . . . . ?
C89 N7 C90 C95 61.4(3) . . . . ?
Al1 N7 C90 C95 -121.4(2) . . . . ?
C95 C90 C91 C92 -1.0(4) . . . . ?
N7 C90 C91 C92 176.5(2) . . . . ?
C90 C91 C92 C93 -0.4(4) . . . . ?
C91 C92 C93 C94 0.9(4) . . . . ?
C92 C93 C94 C95 0.1(4) . . . . ?
C93 C94 C95 C90 -1.4(4) . . . . ?
C93 C94 C95 C96 175.8(3) . . . . ?
C91 C90 C95 C94 1.8(4) . . . . ?
N7 C90 C95 C94 -175.7(2) . . . . ?
C91 C90 C95 C96 -175.1(2) . . . . ?
N7 C90 C95 C96 7.3(4) . . . . ?
C94 C95 C96 C97 -123.7(3) . . . . ?
C90 C95 C96 C97 53.2(3) . . . . ?
C95 C96 C97 C98 41.6(3) . . . . ?
C96 C97 C98 C103 -121.3(3) . . . . ?
C96 C97 C98 C99 57.8(3) . . . . ?
C103 C98 C99 C100 2.4(4) . . . . ?
C97 C98 C99 C100 -176.7(2) . . . . ?
C98 C99 C100 C101 -1.3(4) . . . . ?
C99 C100 C101 C102 -0.5(4) . . . . ?
C100 C101 C102 C103 1.1(4) . . . . ?
C99 C98 C103 C102 -1.8(3) . . . . ?
C97 C98 C103 C102 177.3(2) . . . . ?
C99 C98 C103 N8 177.1(2) . . . . ?
C97 C98 C103 N8 -3.9(4) . . . . ?
C101 C102 C103 C98 0.1(4) . . . . ?
C101 C102 C103 N8 -178.8(2) . . . . ?
C98 C103 N8 C104 -105.0(3) . . . . ?
C102 C103 N8 C104 73.9(3) . . . . ?
C98 C103 N8 Al1 83.5(3) . . . . ?
C102 C103 N8 Al1 -97.6(2) . . . . ?
C103 N8 C104 C54 -168.1(2) . . . . ?
Al1 N8 C104 C54 4.0(3) . . . . ?
C55 C54 C104 N8 -162.5(2) . . . . ?
C53 C54 C104 N8 22.8(4) . . . . ?

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
O2 H2 N3 0.84 1.88 2.618(3) 146.7 .

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.048



