# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_abb_65_0m
_database_code_depnum_ccdc_archive 'CCDC 1061964'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ABB_65
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H46 N2 O2'
_chemical_formula_sum            'C42 H46 N2 O2'
_chemical_formula_weight         610.81

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   11.2948(7)
_cell_length_b                   16.3779(10)
_cell_length_c                   19.5856(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.789(3)
_cell_angle_gamma                90.00
_cell_volume                     3518.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.16

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51494
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6205
_reflns_number_gt                5076
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)²+1.0871P] 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         6205
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.90969(11) 0.70164(7) 0.39327(6) 0.0517(3) Uani 1 1 d . . .
O2 O 0.91893(12) 0.53347(7) 0.30875(7) 0.0651(4) Uani 1 1 d . . .
N1 N 0.80537(10) 0.82421(7) 0.27511(6) 0.0321(3) Uani 1 1 d . . .
N2 N 0.97556(10) 0.86106(7) 0.25127(6) 0.0325(3) Uani 1 1 d . . .
C1 C 0.89822(14) 0.92785(9) 0.23996(8) 0.0381(3) Uani 1 1 d . . .
H1 H 0.9160 0.9792 0.2248 0.046 Uiso 1 1 calc R . .
C2 C 0.79407(14) 0.90546(9) 0.25471(8) 0.0374(3) Uani 1 1 d . . .
H2 H 0.7259 0.9383 0.2519 0.045 Uiso 1 1 calc R . .
C3 C 0.70880(12) 0.77957(9) 0.29616(8) 0.0346(3) Uani 1 1 d . . .
C4 C 0.64106(14) 0.72291(9) 0.24968(9) 0.0420(4) Uani 1 1 d . . .
C5 C 0.65716(16) 0.70998(10) 0.17596(9) 0.0495(4) Uani 1 1 d . . .
H5 H 0.7337 0.7365 0.1732 0.059 Uiso 1 1 calc R . .
C6 C 0.5552(3) 0.75183(19) 0.12320(12) 0.1051(9) Uani 1 1 d . . .
H6A H 0.4784 0.7286 0.1259 0.158 Uiso 1 1 calc R . .
H6B H 0.5672 0.7443 0.0767 0.158 Uiso 1 1 calc R . .
H6C H 0.5556 0.8091 0.1336 0.158 Uiso 1 1 calc R . .
C7 C 0.6674(3) 0.62065(13) 0.15828(13) 0.0935(8) Uani 1 1 d . . .
H7A H 0.7308 0.5956 0.1935 0.140 Uiso 1 1 calc R . .
H7B H 0.6865 0.6160 0.1132 0.140 Uiso 1 1 calc R . .
H7C H 0.5913 0.5938 0.1569 0.140 Uiso 1 1 calc R . .
C8 C 0.54946(16) 0.68172(11) 0.27221(11) 0.0594(5) Uani 1 1 d . . .
H8 H 0.5027 0.6431 0.2428 0.071 Uiso 1 1 calc R . .
C9 C 0.52656(18) 0.69673(12) 0.33684(12) 0.0660(5) Uani 1 1 d . . .
H9 H 0.4657 0.6677 0.3510 0.079 Uiso 1 1 calc R . .
C10 C 0.59308(16) 0.75433(11) 0.38064(10) 0.0554(5) Uani 1 1 d . . .
H10 H 0.5757 0.7645 0.4239 0.066 Uiso 1 1 calc R . .
C11 C 0.68600(14) 0.79790(10) 0.36167(8) 0.0408(4) Uani 1 1 d . . .
C12 C 0.75320(16) 0.86358(11) 0.41025(9) 0.0503(4) Uani 1 1 d . . .
H12 H 0.8223 0.8814 0.3918 0.060 Uiso 1 1 calc R . .
C13 C 0.6711(2) 0.93774(12) 0.41056(12) 0.0737(6) Uani 1 1 d . . .
H13A H 0.6402 0.9566 0.3633 0.111 Uiso 1 1 calc R . .
H13B H 0.7173 0.9805 0.4382 0.111 Uiso 1 1 calc R . .
H13C H 0.6043 0.9226 0.4304 0.111 Uiso 1 1 calc R . .
C14 C 0.8040(2) 0.83251(15) 0.48500(10) 0.0782(6) Uani 1 1 d . . .
H14A H 0.7378 0.8186 0.5058 0.117 Uiso 1 1 calc R . .
H14B H 0.8529 0.8743 0.5124 0.117 Uiso 1 1 calc R . .
H14C H 0.8532 0.7850 0.4837 0.117 Uiso 1 1 calc R . .
C15 C 1.10474(13) 0.86507(9) 0.25342(8) 0.0361(3) Uani 1 1 d . . .
C16 C 1.14020(15) 0.87658(10) 0.19043(9) 0.0446(4) Uani 1 1 d . . .
C17 C 1.26467(17) 0.88045(13) 0.19436(11) 0.0662(6) Uani 1 1 d . . .
H17 H 1.2914 0.8874 0.1534 0.079 Uiso 1 1 calc R . .
C18 C 1.34815(18) 0.87418(15) 0.25708(13) 0.0765(6) Uani 1 1 d . . .
H18 H 1.4310 0.8760 0.2584 0.092 Uiso 1 1 calc R . .
C19 C 1.31059(16) 0.86519(13) 0.31855(11) 0.0634(5) Uani 1 1 d . . .
H19 H 1.3689 0.8620 0.3609 0.076 Uiso 1 1 calc R . .
C20 C 1.18857(14) 0.86076(10) 0.31908(8) 0.0437(4) Uani 1 1 d . . .
C21 C 1.14926(16) 0.85484(11) 0.38819(8) 0.0521(4) Uani 1 1 d . . .
H21 H 1.0812 0.8161 0.3811 0.063 Uiso 1 1 calc R . .
C22 C 1.2497(2) 0.82295(17) 0.44905(11) 0.0891(8) Uani 1 1 d . . .
H22A H 1.2826 0.7733 0.4351 0.134 Uiso 1 1 calc R . .
H22B H 1.2164 0.8125 0.4889 0.134 Uiso 1 1 calc R . .
H22C H 1.3133 0.8630 0.4613 0.134 Uiso 1 1 calc R . .
C23 C 1.1028(2) 0.93705(14) 0.40810(11) 0.0774(6) Uani 1 1 d . . .
H23A H 1.1678 0.9763 0.4159 0.116 Uiso 1 1 calc R . .
H23B H 1.0743 0.9309 0.4503 0.116 Uiso 1 1 calc R . .
H23C H 1.0371 0.9556 0.3707 0.116 Uiso 1 1 calc R . .
C24 C 1.05094(17) 0.89143(11) 0.12058(9) 0.0532(4) Uani 1 1 d . . .
H24 H 0.9693 0.8768 0.1256 0.064 Uiso 1 1 calc R . .
C25 C 1.0771(2) 0.84171(15) 0.05982(11) 0.0823(7) Uani 1 1 d . . .
H25A H 1.1515 0.8605 0.0496 0.123 Uiso 1 1 calc R . .
H25B H 1.0112 0.8483 0.0190 0.123 Uiso 1 1 calc R . .
H25C H 1.0850 0.7851 0.0727 0.123 Uiso 1 1 calc R . .
C26 C 1.0505(2) 0.98258(13) 0.10286(11) 0.0722(6) Uani 1 1 d . . .
H26A H 1.0346 1.0138 0.1412 0.108 Uiso 1 1 calc R . .
H26B H 0.9882 0.9933 0.0611 0.108 Uiso 1 1 calc R . .
H26C H 1.1285 0.9977 0.0952 0.108 Uiso 1 1 calc R . .
C27 C 0.91736(12) 0.79594(8) 0.27177(7) 0.0300(3) Uani 1 1 d . . .
C28 C 0.96473(12) 0.71463(8) 0.28423(7) 0.0328(3) Uani 1 1 d . . .
C29 C 1.03335(14) 0.67783(9) 0.23605(8) 0.0381(3) Uani 1 1 d . . .
C30 C 0.98712(17) 0.67655(11) 0.16372(9) 0.0556(5) Uani 1 1 d . . .
H30 H 0.9146 0.7037 0.1445 0.067 Uiso 1 1 calc R . .
C31 C 1.0462(2) 0.63596(14) 0.11975(11) 0.0750(6) Uani 1 1 d . . .
H31 H 1.0128 0.6360 0.0715 0.090 Uiso 1 1 calc R . .
C32 C 1.1528(2) 0.59581(14) 0.14632(14) 0.0851(7) Uani 1 1 d . . .
H32 H 1.1918 0.5678 0.1166 0.102 Uiso 1 1 calc R . .
C33 C 1.2020(2) 0.59728(14) 0.21737(14) 0.0817(7) Uani 1 1 d . . .
H33 H 1.2749 0.5702 0.2359 0.098 Uiso 1 1 calc R . .
C34 C 1.14417(16) 0.63870(11) 0.26187(10) 0.0568(5) Uani 1 1 d . . .
H34 H 1.1801 0.6404 0.3098 0.068 Uiso 1 1 calc R . .
C35 C 0.94913(13) 0.67266(9) 0.34387(8) 0.0361(3) Uani 1 1 d . . .
C36 C 0.97670(14) 0.58098(9) 0.35135(8) 0.0402(4) Uani 1 1 d . . .
C37 C 1.06430(14) 0.55213(10) 0.41614(8) 0.0424(4) Uani 1 1 d . . .
C38 C 1.13725(16) 0.60571(13) 0.46196(10) 0.0613(5) Uani 1 1 d . . .
H38 H 1.1342 0.6613 0.4521 0.074 Uiso 1 1 calc R . .
C39 C 1.2151(2) 0.57634(18) 0.52273(12) 0.0871(7) Uani 1 1 d . . .
H39 H 1.2650 0.6125 0.5533 0.104 Uiso 1 1 calc R . .
C40 C 1.2192(2) 0.4952(2) 0.53809(14) 0.0943(9) Uani 1 1 d . . .
H40 H 1.2709 0.4762 0.5794 0.113 Uiso 1 1 calc R . .
C41 C 1.1481(2) 0.44170(16) 0.49318(14) 0.0809(8) Uani 1 1 d . . .
H41 H 1.1512 0.3863 0.5038 0.097 Uiso 1 1 calc R . .
C42 C 1.07138(17) 0.46954(11) 0.43203(10) 0.0568(5) Uani 1 1 d . . .
H42 H 1.0239 0.4326 0.4011 0.068 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C35 1.2512(18) . ?
O2 C36 1.2116(19) . ?
N1 C27 1.3632(17) . ?
N1 C2 1.3866(18) . ?
N1 C3 1.4522(18) . ?
N2 C27 1.3626(17) . ?
N2 C1 1.3844(18) . ?
N2 C15 1.4510(18) . ?
C1 C2 1.328(2) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.394(2) . ?
C3 C11 1.400(2) . ?
C4 C8 1.392(2) . ?
C4 C5 1.513(2) . ?
C5 C7 1.514(3) . ?
C5 C6 1.515(3) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.373(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.515(2) . ?
C12 C14 1.527(3) . ?
C12 C13 1.529(3) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.398(2) . ?
C15 C20 1.405(2) . ?
C16 C17 1.391(2) . ?
C16 C24 1.513(2) . ?
C17 C18 1.363(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.525(2) . ?
C21 C22 1.529(3) . ?
C21 C23 1.529(3) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.528(3) . ?
C24 C26 1.533(3) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.4341(19) . ?
C28 C35 1.402(2) . ?
C28 C29 1.484(2) . ?
C29 C30 1.388(2) . ?
C29 C34 1.390(2) . ?
C30 C31 1.379(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.370(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.533(2) . ?
C36 C37 1.488(2) . ?
C37 C38 1.379(3) . ?
C37 C42 1.386(2) . ?
C38 C39 1.386(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.360(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

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
C27 N1 C2 109.57(11) . . ?
C27 N1 C3 127.66(11) . . ?
C2 N1 C3 122.77(12) . . ?
C27 N2 C1 109.59(11) . . ?
C27 N2 C15 125.40(12) . . ?
C1 N2 C15 124.10(12) . . ?
C2 C1 N2 107.75(13) . . ?
C2 C1 H1 126.1 . . ?
N2 C1 H1 126.1 . . ?
C1 C2 N1 107.59(13) . . ?
C1 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C4 C3 C11 123.30(14) . . ?
C4 C3 N1 118.83(13) . . ?
C11 C3 N1 117.84(13) . . ?
C8 C4 C3 116.70(15) . . ?
C8 C4 C5 120.15(15) . . ?
C3 C4 C5 122.98(14) . . ?
C4 C5 C7 112.74(15) . . ?
C4 C5 C6 110.06(17) . . ?
C7 C5 C6 111.60(19) . . ?
C4 C5 H5 107.4 . . ?
C7 C5 H5 107.4 . . ?
C6 C5 H5 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 121.53(17) . . ?
C9 C8 H8 119.2 . . ?
C4 C8 H8 119.2 . . ?
C10 C9 C8 120.26(17) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.42(17) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C3 116.75(15) . . ?
C10 C11 C12 119.58(15) . . ?
C3 C11 C12 123.63(14) . . ?
C11 C12 C14 112.52(16) . . ?
C11 C12 C13 110.68(15) . . ?
C14 C12 C13 110.53(16) . . ?
C11 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 122.83(14) . . ?
C16 C15 N2 118.57(13) . . ?
C20 C15 N2 118.54(13) . . ?
C17 C16 C15 117.11(16) . . ?
C17 C16 C24 119.31(15) . . ?
C15 C16 C24 123.39(14) . . ?
C18 C17 C16 121.31(17) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.35(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 121.85(18) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 116.48(15) . . ?
C19 C20 C21 120.78(15) . . ?
C15 C20 C21 122.70(14) . . ?
C20 C21 C22 113.26(17) . . ?
C20 C21 C23 111.14(15) . . ?
C22 C21 C23 109.76(17) . . ?
C20 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C25 114.06(17) . . ?
C16 C24 C26 109.07(16) . . ?
C25 C24 C26 109.48(16) . . ?
C16 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 N1 105.46(11) . . ?
N2 C27 C28 126.18(12) . . ?
N1 C27 C28 128.32(12) . . ?
C35 C28 C27 118.76(13) . . ?
C35 C28 C29 121.26(13) . . ?
C27 C28 C29 119.93(12) . . ?
C30 C29 C34 116.84(15) . . ?
C30 C29 C28 121.90(14) . . ?
C34 C29 C28 121.16(14) . . ?
C31 C30 C29 121.62(18) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.13(19) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 121.05(19) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
O1 C35 C28 126.65(14) . . ?
O1 C35 C36 113.53(13) . . ?
C28 C35 C36 119.77(13) . . ?
O2 C36 C37 121.52(15) . . ?
O2 C36 C35 119.96(14) . . ?
C37 C36 C35 118.10(14) . . ?
C38 C37 C42 118.77(17) . . ?
C38 C37 C36 121.71(15) . . ?
C42 C37 C36 119.51(16) . . ?
C37 C38 C39 119.7(2) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.1(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?

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
C27 N2 C1 C2 1.39(17) . . . . ?
C15 N2 C1 C2 -168.17(13) . . . . ?
N2 C1 C2 N1 -0.26(17) . . . . ?
C27 N1 C2 C1 -0.96(16) . . . . ?
C3 N1 C2 C1 179.10(13) . . . . ?
C27 N1 C3 C4 -74.88(18) . . . . ?
C2 N1 C3 C4 105.05(16) . . . . ?
C27 N1 C3 C11 107.20(16) . . . . ?
C2 N1 C3 C11 -72.87(17) . . . . ?
C11 C3 C4 C8 -2.1(2) . . . . ?
N1 C3 C4 C8 -179.95(14) . . . . ?
C11 C3 C4 C5 173.20(15) . . . . ?
N1 C3 C4 C5 -4.6(2) . . . . ?
C8 C4 C5 C7 -52.4(2) . . . . ?
C3 C4 C5 C7 132.46(19) . . . . ?
C8 C4 C5 C6 73.0(2) . . . . ?
C3 C4 C5 C6 -102.2(2) . . . . ?
C3 C4 C8 C9 0.5(3) . . . . ?
C5 C4 C8 C9 -175.00(17) . . . . ?
C4 C8 C9 C10 1.1(3) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C3 -0.5(3) . . . . ?
C9 C10 C11 C12 177.24(17) . . . . ?
C4 C3 C11 C10 2.2(2) . . . . ?
N1 C3 C11 C10 180.00(13) . . . . ?
C4 C3 C11 C12 -175.50(15) . . . . ?
N1 C3 C11 C12 2.3(2) . . . . ?
C10 C11 C12 C14 53.2(2) . . . . ?
C3 C11 C12 C14 -129.18(17) . . . . ?
C10 C11 C12 C13 -71.0(2) . . . . ?
C3 C11 C12 C13 106.60(18) . . . . ?
C27 N2 C15 C16 119.13(15) . . . . ?
C1 N2 C15 C16 -72.96(19) . . . . ?
C27 N2 C15 C20 -63.58(19) . . . . ?
C1 N2 C15 C20 104.33(16) . . . . ?
C20 C15 C16 C17 2.6(2) . . . . ?
N2 C15 C16 C17 179.77(15) . . . . ?
C20 C15 C16 C24 -172.42(15) . . . . ?
N2 C15 C16 C24 4.7(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C24 C16 C17 C18 174.5(2) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C18 C19 C20 C15 0.6(3) . . . . ?
C18 C19 C20 C21 -177.09(19) . . . . ?
C16 C15 C20 C19 -2.6(2) . . . . ?
N2 C15 C20 C19 -179.72(15) . . . . ?
C16 C15 C20 C21 175.12(15) . . . . ?
N2 C15 C20 C21 -2.0(2) . . . . ?
C19 C20 C21 C22 -21.5(2) . . . . ?
C15 C20 C21 C22 160.89(17) . . . . ?
C19 C20 C21 C23 102.6(2) . . . . ?
C15 C20 C21 C23 -75.0(2) . . . . ?
C17 C16 C24 C25 49.9(2) . . . . ?
C15 C16 C24 C25 -135.16(18) . . . . ?
C17 C16 C24 C26 -72.8(2) . . . . ?
C15 C16 C24 C26 102.10(19) . . . . ?
C1 N2 C27 N1 -1.93(15) . . . . ?
C15 N2 C27 N1 167.47(12) . . . . ?
C1 N2 C27 C28 175.96(13) . . . . ?
C15 N2 C27 C28 -14.6(2) . . . . ?
C2 N1 C27 N2 1.77(14) . . . . ?
C3 N1 C27 N2 -178.29(12) . . . . ?
C2 N1 C27 C28 -176.06(13) . . . . ?
C3 N1 C27 C28 3.9(2) . . . . ?
N2 C27 C28 C35 136.16(14) . . . . ?
N1 C27 C28 C35 -46.4(2) . . . . ?
N2 C27 C28 C29 -41.3(2) . . . . ?
N1 C27 C28 C29 136.13(15) . . . . ?
C35 C28 C29 C30 131.10(17) . . . . ?
C27 C28 C29 C30 -51.5(2) . . . . ?
C35 C28 C29 C34 -45.1(2) . . . . ?
C27 C28 C29 C34 132.30(16) . . . . ?
C34 C29 C30 C31 2.2(3) . . . . ?
C28 C29 C30 C31 -174.12(17) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C29 1.8(3) . . . . ?
C30 C29 C34 C33 -3.0(3) . . . . ?
C28 C29 C34 C33 173.38(18) . . . . ?
C27 C28 C35 O1 -8.9(2) . . . . ?
C29 C28 C35 O1 168.50(14) . . . . ?
C27 C28 C35 C36 168.48(13) . . . . ?
C29 C28 C35 C36 -14.1(2) . . . . ?
O1 C35 C36 O2 115.68(17) . . . . ?
C28 C35 C36 O2 -62.0(2) . . . . ?
O1 C35 C36 C37 -57.02(18) . . . . ?
C28 C35 C36 C37 125.28(15) . . . . ?
O2 C36 C37 C38 174.79(17) . . . . ?
C35 C36 C37 C38 -12.6(2) . . . . ?
O2 C36 C37 C42 -6.7(2) . . . . ?
C35 C36 C37 C42 165.91(14) . . . . ?
C42 C37 C38 C39 -0.4(3) . . . . ?
C36 C37 C38 C39 178.17(18) . . . . ?
C37 C38 C39 C40 -0.8(3) . . . . ?
C38 C39 C40 C41 1.0(4) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C40 C41 C42 C37 -1.1(3) . . . . ?
C38 C37 C42 C41 1.3(2) . . . . ?
C36 C37 C42 C41 -177.29(15) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.032
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM pet ether mixture'
####################################################################### 
# 
# 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_abb_ai_81_0m
_database_code_depnum_ccdc_archive 'CCDC 1061965'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ABB_AL_81
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H34 N2 O2'
_chemical_formula_sum            'C36 H34 N2 O2'
_chemical_formula_weight         526.65

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '

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

_cell_length_a                   15.3406(3)
_cell_length_b                   16.1078(3)
_cell_length_c                   22.8598(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5648.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.14

_exptl_crystal_description       PLATE
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47757
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4972
_reflns_number_gt                4295
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0459P)²+3.8985P] 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         4972
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.29187(8) 0.30099(8) 0.28314(5) 0.0260(3) Uani 1 1 d . . .
O2 O 0.20606(8) 0.22260(8) 0.38805(6) 0.0315(3) Uani 1 1 d . . .
N1 N 0.45814(9) 0.40445(9) 0.27742(6) 0.0207(3) Uani 1 1 d . . .
N2 N 0.54545(9) 0.32986(9) 0.33021(6) 0.0206(3) Uani 1 1 d . . .
C1 C 0.54041(11) 0.40829(11) 0.25197(8) 0.0252(4) Uani 1 1 d . . .
H1 H 0.5556 0.4383 0.2177 0.030 Uiso 1 1 calc R . .
C2 C 0.59420(11) 0.36213(11) 0.28437(8) 0.0247(4) Uani 1 1 d . . .
H2 H 0.6545 0.3531 0.2774 0.030 Uiso 1 1 calc R . .
C3 C 0.57888(10) 0.26450(11) 0.36748(7) 0.0210(4) Uani 1 1 d . . .
C4 C 0.56122(11) 0.18296(11) 0.35099(8) 0.0230(4) Uani 1 1 d . . .
C5 C 0.50232(13) 0.16377(12) 0.30027(9) 0.0330(5) Uani 1 1 d . . .
H5A H 0.4427 0.1812 0.3097 0.050 Uiso 1 1 calc R . .
H5B H 0.5032 0.1039 0.2925 0.050 Uiso 1 1 calc R . .
H5C H 0.5226 0.1937 0.2655 0.050 Uiso 1 1 calc R . .
C6 C 0.60180(12) 0.12020(11) 0.38220(8) 0.0279(4) Uani 1 1 d . . .
H6 H 0.5907 0.0641 0.3717 0.033 Uiso 1 1 calc R . .
C7 C 0.65817(12) 0.13662(12) 0.42837(8) 0.0278(4) Uani 1 1 d . . .
C8 C 0.70716(14) 0.06709(13) 0.45800(9) 0.0398(5) Uani 1 1 d . . .
H8A H 0.6710 0.0169 0.4583 0.060 Uiso 1 1 calc R . .
H8B H 0.7209 0.0832 0.4983 0.060 Uiso 1 1 calc R . .
H8C H 0.7613 0.0560 0.4366 0.060 Uiso 1 1 calc R . .
C9 C 0.67114(12) 0.21859(12) 0.44474(8) 0.0277(4) Uani 1 1 d . . .
H9 H 0.7075 0.2304 0.4774 0.033 Uiso 1 1 calc R . .
C10 C 0.63244(11) 0.28396(11) 0.41470(8) 0.0237(4) Uani 1 1 d . . .
C11 C 0.65105(12) 0.37187(12) 0.43408(9) 0.0311(4) Uani 1 1 d . . .
H11A H 0.6326 0.3790 0.4748 0.047 Uiso 1 1 calc R . .
H11B H 0.6189 0.4108 0.4091 0.047 Uiso 1 1 calc R . .
H11C H 0.7137 0.3829 0.4309 0.047 Uiso 1 1 calc R . .
C12 C 0.38686(11) 0.45722(10) 0.25896(7) 0.0202(4) Uani 1 1 d . . .
C13 C 0.34068(11) 0.43571(10) 0.20859(7) 0.0214(4) Uani 1 1 d . . .
C14 C 0.36287(13) 0.36071(11) 0.17220(8) 0.0279(4) Uani 1 1 d . . .
H14A H 0.4052 0.3763 0.1420 0.042 Uiso 1 1 calc R . .
H14B H 0.3099 0.3394 0.1535 0.042 Uiso 1 1 calc R . .
H14C H 0.3879 0.3176 0.1973 0.042 Uiso 1 1 calc R . .
C15 C 0.27393(11) 0.48883(11) 0.19162(8) 0.0240(4) Uani 1 1 d . . .
H15 H 0.2400 0.4746 0.1583 0.029 Uiso 1 1 calc R . .
C16 C 0.25483(11) 0.56182(11) 0.22132(7) 0.0238(4) Uani 1 1 d . . .
C17 C 0.18425(13) 0.61933(13) 0.19933(9) 0.0349(5) Uani 1 1 d . . .
H17A H 0.1982 0.6372 0.1594 0.052 Uiso 1 1 calc R . .
H17B H 0.1806 0.6680 0.2249 0.052 Uiso 1 1 calc R . .
H17C H 0.1282 0.5901 0.1994 0.052 Uiso 1 1 calc R . .
C18 C 0.30438(11) 0.58206(11) 0.26983(8) 0.0231(4) Uani 1 1 d . . .
H18 H 0.2928 0.6324 0.2900 0.028 Uiso 1 1 calc R . .
C19 C 0.37105(11) 0.53032(10) 0.28981(7) 0.0219(4) Uani 1 1 d . . .
C20 C 0.42324(13) 0.55556(12) 0.34271(8) 0.0305(4) Uani 1 1 d . . .
H20A H 0.3955 0.5335 0.3781 0.046 Uiso 1 1 calc R . .
H20B H 0.4257 0.6163 0.3451 0.046 Uiso 1 1 calc R . .
H20C H 0.4825 0.5333 0.3394 0.046 Uiso 1 1 calc R . .
C21 C 0.46060(11) 0.35437(10) 0.32543(7) 0.0183(4) Uani 1 1 d . . .
C22 C 0.38924(11) 0.32987(10) 0.36228(7) 0.0187(4) Uani 1 1 d . . .
C23 C 0.40343(10) 0.32044(11) 0.42638(7) 0.0204(4) Uani 1 1 d . . .
C24 C 0.38292(12) 0.24660(12) 0.45502(8) 0.0279(4) Uani 1 1 d . . .
H24 H 0.3612 0.2010 0.4331 0.033 Uiso 1 1 calc R . .
C25 C 0.39378(13) 0.23866(14) 0.51508(9) 0.0366(5) Uani 1 1 d . . .
H25 H 0.3785 0.1881 0.5338 0.044 Uiso 1 1 calc R . .
C26 C 0.42651(13) 0.30343(15) 0.54779(9) 0.0394(5) Uani 1 1 d . . .
H26 H 0.4340 0.2978 0.5888 0.047 Uiso 1 1 calc R . .
C27 C 0.44815(14) 0.37637(14) 0.52009(9) 0.0404(5) Uani 1 1 d . . .
H27 H 0.4715 0.4212 0.5421 0.049 Uiso 1 1 calc R . .
C28 C 0.43613(13) 0.38482(12) 0.46025(8) 0.0317(4) Uani 1 1 d . . .
H28 H 0.4506 0.4360 0.4420 0.038 Uiso 1 1 calc R . .
C29 C 0.30939(11) 0.30785(10) 0.33661(7) 0.0196(4) Uani 1 1 d . . .
C30 C 0.22859(11) 0.29229(11) 0.37434(7) 0.0220(4) Uani 1 1 d . . .
C31 C 0.17422(11) 0.36674(11) 0.38784(7) 0.0233(4) Uani 1 1 d . . .
C32 C 0.20150(12) 0.44563(12) 0.37148(8) 0.0301(4) Uani 1 1 d . . .
H32 H 0.2536 0.4518 0.3495 0.036 Uiso 1 1 calc R . .
C33 C 0.15411(14) 0.51521(13) 0.38665(9) 0.0375(5) Uani 1 1 d . . .
H33 H 0.1736 0.5688 0.3752 0.045 Uiso 1 1 calc R . .
C34 C 0.07837(13) 0.50653(14) 0.41852(9) 0.0397(5) Uani 1 1 d . . .
H34 H 0.0461 0.5543 0.4298 0.048 Uiso 1 1 calc R . .
C35 C 0.04929(13) 0.42847(14) 0.43411(9) 0.0388(5) Uani 1 1 d . . .
H35 H -0.0037 0.4228 0.4553 0.047 Uiso 1 1 calc R . .
C36 C 0.09673(12) 0.35813(13) 0.41918(8) 0.0298(4) Uani 1 1 d . . .
H36 H 0.0766 0.3046 0.4302 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C29 1.256(2) . ?
O2 C30 1.216(2) . ?
N1 C21 1.363(2) . ?
N1 C1 1.391(2) . ?
N1 C12 1.448(2) . ?
N2 C21 1.365(2) . ?
N2 C2 1.388(2) . ?
N2 C3 1.448(2) . ?
C1 C2 1.335(3) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C10 1.392(2) . ?
C3 C4 1.393(2) . ?
C4 C6 1.385(3) . ?
C4 C5 1.502(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 C9 1.387(3) . ?
C7 C8 1.509(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.511(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C19 1.394(2) . ?
C12 C13 1.396(2) . ?
C13 C15 1.390(2) . ?
C13 C14 1.506(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C18 1.383(2) . ?
C16 C17 1.511(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.396(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.506(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.437(2) . ?
C22 C29 1.404(2) . ?
C22 C23 1.489(2) . ?
C23 C28 1.388(3) . ?
C23 C24 1.394(2) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.531(2) . ?
C30 C31 1.493(2) . ?
C31 C32 1.389(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 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
C21 N1 C1 109.76(14) . . ?
C21 N1 C12 127.11(14) . . ?
C1 N1 C12 122.49(14) . . ?
C21 N2 C2 110.19(14) . . ?
C21 N2 C3 126.52(14) . . ?
C2 N2 C3 121.70(14) . . ?
C2 C1 N1 107.70(15) . . ?
C2 C1 H1 126.2 . . ?
N1 C1 H1 126.2 . . ?
C1 C2 N2 107.12(15) . . ?
C1 C2 H2 126.4 . . ?
N2 C2 H2 126.4 . . ?
C10 C3 C4 122.47(16) . . ?
C10 C3 N2 120.10(15) . . ?
C4 C3 N2 117.21(15) . . ?
C6 C4 C3 117.48(16) . . ?
C6 C4 C5 121.17(16) . . ?
C3 C4 C5 121.32(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 122.12(17) . . ?
C4 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C9 C7 C6 118.39(17) . . ?
C9 C7 C8 120.92(18) . . ?
C6 C7 C8 120.63(18) . . ?
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 C10 121.77(17) . . ?
C7 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C3 117.67(16) . . ?
C9 C10 C11 118.96(16) . . ?
C3 C10 C11 123.36(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C12 C13 122.61(16) . . ?
C19 C12 N1 118.67(15) . . ?
C13 C12 N1 118.57(15) . . ?
C15 C13 C12 116.84(16) . . ?
C15 C13 C14 120.43(16) . . ?
C12 C13 C14 122.70(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 122.70(16) . . ?
C16 C15 H15 118.6 . . ?
C13 C15 H15 118.6 . . ?
C18 C16 C15 118.39(16) . . ?
C18 C16 C17 121.06(16) . . ?
C15 C16 C17 120.49(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 121.60(16) . . ?
C16 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C12 C19 C18 117.79(16) . . ?
C12 C19 C20 122.80(16) . . ?
C18 C19 C20 119.40(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 N2 105.20(14) . . ?
N1 C21 C22 127.87(15) . . ?
N2 C21 C22 126.90(15) . . ?
C29 C22 C21 119.30(15) . . ?
C29 C22 C23 120.87(15) . . ?
C21 C22 C23 119.58(15) . . ?
C28 C23 C24 117.20(16) . . ?
C28 C23 C22 121.71(16) . . ?
C24 C23 C22 121.08(16) . . ?
C25 C24 C23 121.05(19) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.68(19) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.01(18) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 121.67(19) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
O1 C29 C22 127.99(16) . . ?
O1 C29 C30 111.13(14) . . ?
C22 C29 C30 120.84(14) . . ?
O2 C30 C31 121.97(16) . . ?
O2 C30 C29 121.79(16) . . ?
C31 C30 C29 115.93(14) . . ?
C32 C31 C36 119.08(17) . . ?
C32 C31 C30 120.72(16) . . ?
C36 C31 C30 120.16(17) . . ?
C33 C32 C31 121.10(18) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.06(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.67(18) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.44(19) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?

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
C21 N1 C1 C2 -1.0(2) . . . . ?
C12 N1 C1 C2 170.36(15) . . . . ?
N1 C1 C2 N2 -0.3(2) . . . . ?
C21 N2 C2 C1 1.5(2) . . . . ?
C3 N2 C2 C1 168.05(15) . . . . ?
C21 N2 C3 C10 -112.09(19) . . . . ?
C2 N2 C3 C10 83.7(2) . . . . ?
C21 N2 C3 C4 73.2(2) . . . . ?
C2 N2 C3 C4 -91.00(19) . . . . ?
C10 C3 C4 C6 -2.3(3) . . . . ?
N2 C3 C4 C6 172.24(15) . . . . ?
C10 C3 C4 C5 179.28(16) . . . . ?
N2 C3 C4 C5 -6.1(2) . . . . ?
C3 C4 C6 C7 0.0(3) . . . . ?
C5 C4 C6 C7 178.42(17) . . . . ?
C4 C6 C7 C9 2.5(3) . . . . ?
C4 C6 C7 C8 -174.71(17) . . . . ?
C6 C7 C9 C10 -2.8(3) . . . . ?
C8 C7 C9 C10 174.35(17) . . . . ?
C7 C9 C10 C3 0.7(3) . . . . ?
C7 C9 C10 C11 -178.62(17) . . . . ?
C4 C3 C10 C9 2.0(3) . . . . ?
N2 C3 C10 C9 -172.42(15) . . . . ?
C4 C3 C10 C11 -178.75(16) . . . . ?
N2 C3 C10 C11 6.8(2) . . . . ?
C21 N1 C12 C19 74.1(2) . . . . ?
C1 N1 C12 C19 -95.8(2) . . . . ?
C21 N1 C12 C13 -110.30(19) . . . . ?
C1 N1 C12 C13 79.9(2) . . . . ?
C19 C12 C13 C15 -3.3(2) . . . . ?
N1 C12 C13 C15 -178.70(14) . . . . ?
C19 C12 C13 C14 174.44(16) . . . . ?
N1 C12 C13 C14 -1.0(2) . . . . ?
C12 C13 C15 C16 2.3(2) . . . . ?
C14 C13 C15 C16 -175.42(16) . . . . ?
C13 C15 C16 C18 -0.1(3) . . . . ?
C13 C15 C16 C17 177.13(17) . . . . ?
C15 C16 C18 C19 -1.3(3) . . . . ?
C17 C16 C18 C19 -178.57(16) . . . . ?
C13 C12 C19 C18 1.9(2) . . . . ?
N1 C12 C19 C18 177.36(14) . . . . ?
C13 C12 C19 C20 -177.35(16) . . . . ?
N1 C12 C19 C20 -1.9(2) . . . . ?
C16 C18 C19 C12 0.5(2) . . . . ?
C16 C18 C19 C20 179.75(16) . . . . ?
C1 N1 C21 N2 1.93(18) . . . . ?
C12 N1 C21 N2 -168.98(15) . . . . ?
C1 N1 C21 C22 -176.17(16) . . . . ?
C12 N1 C21 C22 12.9(3) . . . . ?
C2 N2 C21 N1 -2.12(18) . . . . ?
C3 N2 C21 N1 -167.83(15) . . . . ?
C2 N2 C21 C22 176.00(16) . . . . ?
C3 N2 C21 C22 10.3(3) . . . . ?
N1 C21 C22 C29 42.0(2) . . . . ?
N2 C21 C22 C29 -135.69(17) . . . . ?
N1 C21 C22 C23 -143.78(17) . . . . ?
N2 C21 C22 C23 38.5(2) . . . . ?
C29 C22 C23 C28 -129.81(18) . . . . ?
C21 C22 C23 C28 56.1(2) . . . . ?
C29 C22 C23 C24 49.1(2) . . . . ?
C21 C22 C23 C24 -125.00(18) . . . . ?
C28 C23 C24 C25 0.9(3) . . . . ?
C22 C23 C24 C25 -178.10(17) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C24 C23 C28 C27 0.1(3) . . . . ?
C22 C23 C28 C27 179.06(18) . . . . ?
C26 C27 C28 C23 -0.9(3) . . . . ?
C21 C22 C29 O1 5.2(3) . . . . ?
C23 C22 C29 O1 -168.89(16) . . . . ?
C21 C22 C29 C30 -172.05(14) . . . . ?
C23 C22 C29 C30 13.8(2) . . . . ?
O1 C29 C30 O2 84.1(2) . . . . ?
C22 C29 C30 O2 -98.2(2) . . . . ?
O1 C29 C30 C31 -89.64(18) . . . . ?
C22 C29 C30 C31 88.07(19) . . . . ?
O2 C30 C31 C32 -179.81(17) . . . . ?
C29 C30 C31 C32 -6.1(2) . . . . ?
O2 C30 C31 C36 2.7(3) . . . . ?
C29 C30 C31 C36 176.46(15) . . . . ?
C36 C31 C32 C33 1.2(3) . . . . ?
C30 C31 C32 C33 -176.33(18) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 -1.3(3) . . . . ?
C33 C34 C35 C36 1.5(3) . . . . ?
C34 C35 C36 C31 -0.4(3) . . . . ?
C32 C31 C36 C35 -1.0(3) . . . . ?
C30 C31 C36 C35 176.56(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.040
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM Pet Ether mixture'
####################################################################### 
# 
# 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_abb_al_128_0m
_database_code_depnum_ccdc_archive 'CCDC 1061966'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ABB_AL_128
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 N2 O2'
_chemical_formula_sum            'C36 H36 N2 O2'
_chemical_formula_weight         528.67

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cc   '

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   22.1106(11)
_cell_length_b                   8.5517(4)
_cell_length_c                   15.1278(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.349(3)
_cell_angle_gamma                90.00
_cell_volume                     2855.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2051
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      21.14

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9740
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10351
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4700
_reflns_number_gt                3547
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1336P)²+7.5921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_number_reflns         4700
_refine_ls_number_parameters     355
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2444
_refine_ls_wR_factor_gt          0.2217
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.25040(19) 0.6560(5) 0.1829(3) 0.0349(11) Uani 1 1 d . . .
O2 O 0.1514(2) 0.4015(5) 0.2438(4) 0.0502(14) Uani 1 1 d . . .
N1 N 0.0924(2) 0.9199(6) 0.1702(3) 0.0182(11) Uani 1 1 d . . .
N2 N 0.1665(2) 0.9056(5) 0.2738(3) 0.0186(11) Uani 1 1 d . . .
C1 C 0.1042(3) 1.0832(7) 0.1967(4) 0.0302(15) Uani 1 1 d . . .
H1A H 0.0715 1.1240 0.2325 0.036 Uiso 1 1 calc R . .
H1B H 0.1079 1.1513 0.1444 0.036 Uiso 1 1 calc R . .
C2 C 0.1622(3) 1.0724(7) 0.2500(4) 0.0244(14) Uani 1 1 d . . .
H2A H 0.1966 1.1045 0.2149 0.029 Uiso 1 1 calc R . .
H2B H 0.1617 1.1388 0.3036 0.029 Uiso 1 1 calc R . .
C3 C 0.1972(3) 0.8566(7) 0.3548(3) 0.0213(13) Uani 1 1 d . . .
C4 C 0.2597(3) 0.8809(8) 0.3641(4) 0.0283(15) Uani 1 1 d . . .
C5 C 0.2952(3) 0.9529(8) 0.2932(4) 0.0324(16) Uani 1 1 d . . .
H5A H 0.2738 0.9363 0.2354 0.049 Uiso 1 1 calc R . .
H5B H 0.3353 0.9041 0.2935 0.049 Uiso 1 1 calc R . .
H5C H 0.2998 1.0653 0.3043 0.049 Uiso 1 1 calc R . .
C6 C 0.2900(3) 0.8415(8) 0.4456(4) 0.0273(15) Uani 1 1 d . . .
H6 H 0.3322 0.8616 0.4539 0.033 Uiso 1 1 calc R . .
C7 C 0.2603(3) 0.7747(7) 0.5134(4) 0.0275(15) Uani 1 1 d . . .
C8 C 0.2941(3) 0.7210(9) 0.5963(4) 0.0375(17) Uani 1 1 d . . .
H8A H 0.2986 0.6070 0.5948 0.056 Uiso 1 1 calc R . .
H8B H 0.2717 0.7507 0.6476 0.056 Uiso 1 1 calc R . .
H8C H 0.3343 0.7700 0.6007 0.056 Uiso 1 1 calc R . .
C9 C 0.1977(3) 0.7554(7) 0.5015(4) 0.0238(14) Uani 1 1 d . . .
H9 H 0.1765 0.7117 0.5484 0.029 Uiso 1 1 calc R . .
C10 C 0.1653(3) 0.7971(7) 0.4244(4) 0.0246(14) Uani 1 1 d . . .
C11 C 0.0975(3) 0.7813(8) 0.4191(4) 0.0254(14) Uani 1 1 d . . .
H11A H 0.0861 0.6814 0.3911 0.038 Uiso 1 1 calc R . .
H11B H 0.0795 0.8674 0.3839 0.038 Uiso 1 1 calc R . .
H11C H 0.0828 0.7846 0.4789 0.038 Uiso 1 1 calc R . .
C12 C 0.0620(2) 0.8816(7) 0.0864(4) 0.0195(13) Uani 1 1 d . . .
C13 C -0.0011(2) 0.9078(7) 0.0723(3) 0.0195(13) Uani 1 1 d . . .
C14 C -0.0358(3) 0.9895(8) 0.1428(4) 0.0329(16) Uani 1 1 d . . .
H14A H -0.0276 1.1020 0.1413 0.049 Uiso 1 1 calc R . .
H14B H -0.0229 0.9477 0.2012 0.049 Uiso 1 1 calc R . .
H14C H -0.0793 0.9713 0.1313 0.049 Uiso 1 1 calc R . .
C15 C -0.0293(3) 0.8572(7) -0.0054(4) 0.0285(15) Uani 1 1 d U . .
H15 H -0.0719 0.8711 -0.0143 0.034 Uiso 1 1 calc R . .
C16 C 0.0018(3) 0.7863(7) -0.0717(4) 0.0224(14) Uani 1 1 d U . .
C17 C -0.0322(3) 0.7213(9) -0.1549(4) 0.0376(17) Uani 1 1 d . . .
H17A H -0.0037 0.7070 -0.2015 0.056 Uiso 1 1 calc R . .
H17B H -0.0640 0.7949 -0.1752 0.056 Uiso 1 1 calc R . .
H17C H -0.0505 0.6205 -0.1411 0.056 Uiso 1 1 calc R . .
C18 C 0.0638(3) 0.7711(7) -0.0600(4) 0.0258(15) Uani 1 1 d . . .
H18 H 0.0857 0.7264 -0.1059 0.031 Uiso 1 1 calc R . .
C19 C 0.0950(3) 0.8200(7) 0.0178(4) 0.0204(13) Uani 1 1 d . . .
C20 C 0.1628(3) 0.8081(8) 0.0261(4) 0.0286(15) Uani 1 1 d . . .
H20A H 0.1790 0.8873 0.0679 0.043 Uiso 1 1 calc R . .
H20B H 0.1791 0.8254 -0.0320 0.043 Uiso 1 1 calc R . .
H20C H 0.1745 0.7038 0.0478 0.043 Uiso 1 1 calc R . .
C21 C 0.1264(3) 0.8206(6) 0.2205(4) 0.0175(11) Uani 1 1 d . . .
C22 C 0.1176(3) 0.6546(7) 0.2178(4) 0.0266(15) Uani 1 1 d . . .
C23 C 0.05430(14) 0.5933(5) 0.1878(3) 0.0286(15) Uani 1 1 d GU . .
C24 C 0.04817(16) 0.4909(5) 0.1165(3) 0.0332(15) Uani 1 1 d GU . .
H24 H 0.0830 0.4572 0.0879 0.040 Uiso 1 1 calc R . .
C25 C -0.0089(2) 0.4376(5) 0.0871(3) 0.052(2) Uani 1 1 d GU . .
H25 H -0.0131 0.3676 0.0384 0.063 Uiso 1 1 calc R . .
C26 C -0.05986(15) 0.4868(5) 0.1291(3) 0.0439(18) Uani 1 1 d GU . .
H26 H -0.0989 0.4504 0.1090 0.053 Uiso 1 1 calc R . .
C27 C -0.05373(15) 0.5892(5) 0.2004(3) 0.0350(15) Uani 1 1 d GU . .
H27 H -0.0886 0.6228 0.2291 0.042 Uiso 1 1 calc R . .
C28 C 0.00335(17) 0.6424(5) 0.2298(2) 0.0337(15) Uani 1 1 d GU . .
H28 H 0.0075 0.7124 0.2785 0.040 Uiso 1 1 calc R . .
C29 C 0.1619(3) 0.5459(7) 0.2385(4) 0.0290(14) Uani 1 1 d . . .
C30 C 0.2283(3) 0.5838(7) 0.2429(4) 0.0284(15) Uani 1 1 d . . .
C34 C 0.3523(3) 0.3546(10) 0.4289(4) 0.048(2) Uani 1 1 d . . .
H34 H 0.3798 0.3022 0.4695 0.057 Uiso 1 1 calc R . .
C33 C 0.3725(3) 0.4193(10) 0.3529(4) 0.047(2) Uani 1 1 d . . .
H33 H 0.4142 0.4154 0.3408 0.056 Uiso 1 1 calc R . .
C32 C 0.3308(3) 0.4898(7) 0.2946(4) 0.0272(14) Uani 1 1 d . . .
H32 H 0.3444 0.5346 0.2418 0.033 Uiso 1 1 calc R . .
C31 C 0.2712(3) 0.4974(8) 0.3100(4) 0.0329(16) Uani 1 1 d . . .
C35 C 0.2908(3) 0.3663(9) 0.4463(4) 0.0421(18) Uani 1 1 d . . .
H35 H 0.2762 0.3267 0.4997 0.051 Uiso 1 1 calc R . .
C36 C 0.2528(3) 0.4360(7) 0.3846(4) 0.0314(15) Uani 1 1 d . . .
H36 H 0.2109 0.4411 0.3952 0.038 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C30 1.223(7) . ?
O2 C29 1.260(7) . ?
N1 C21 1.341(7) . ?
N1 C12 1.438(7) . ?
N1 C1 1.472(8) . ?
N2 C21 1.372(8) . ?
N2 C3 1.428(7) . ?
N2 C2 1.473(7) . ?
C1 C2 1.479(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C10 1.396(8) . ?
C3 C4 1.398(8) . ?
C4 C6 1.408(8) . ?
C4 C5 1.498(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.374(8) . ?
C6 H6 0.9500 . ?
C7 C9 1.395(8) . ?
C7 C8 1.494(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.380(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.502(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C19 1.406(8) . ?
C12 C13 1.415(8) . ?
C13 C15 1.369(8) . ?
C13 C14 1.520(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.388(8) . ?
C15 H15 0.9500 . ?
C16 C18 1.378(8) . ?
C16 C17 1.531(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.393(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.500(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.433(8) . ?
C22 C29 1.374(8) . ?
C22 C23 1.537(7) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.501(9) . ?
C30 C31 1.537(9) . ?
C34 C33 1.375(10) . ?
C34 C35 1.404(10) . ?
C34 H34 0.9500 . ?
C33 C32 1.377(9) . ?
C33 H33 0.9500 . ?
C32 C31 1.355(8) . ?
C32 H32 0.9500 . ?
C31 C36 1.329(9) . ?
C35 C36 1.357(9) . ?
C35 H35 0.9500 . ?
C36 H36 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
C21 N1 C12 125.0(5) . . ?
C21 N1 C1 111.2(4) . . ?
C12 N1 C1 121.5(5) . . ?
C21 N2 C3 127.4(5) . . ?
C21 N2 C2 109.8(4) . . ?
C3 N2 C2 120.9(4) . . ?
N1 C1 C2 102.9(5) . . ?
N1 C1 H1A 111.2 . . ?
C2 C1 H1A 111.2 . . ?
N1 C1 H1B 111.2 . . ?
C2 C1 H1B 111.2 . . ?
H1A C1 H1B 109.1 . . ?
N2 C2 C1 103.6(5) . . ?
N2 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
N2 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C10 C3 C4 121.2(5) . . ?
C10 C3 N2 121.3(5) . . ?
C4 C3 N2 117.4(5) . . ?
C3 C4 C6 118.0(5) . . ?
C3 C4 C5 123.1(5) . . ?
C6 C4 C5 118.9(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C4 122.0(6) . . ?
C7 C6 H6 119.0 . . ?
C4 C6 H6 119.0 . . ?
C6 C7 C9 117.8(5) . . ?
C6 C7 C8 121.1(6) . . ?
C9 C7 C8 121.1(5) . . ?
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 . . ?
C10 C9 C7 122.8(6) . . ?
C10 C9 H9 118.6 . . ?
C7 C9 H9 118.6 . . ?
C9 C10 C3 118.1(6) . . ?
C9 C10 C11 119.3(5) . . ?
C3 C10 C11 122.6(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C12 C13 119.8(5) . . ?
C19 C12 N1 119.9(5) . . ?
C13 C12 N1 120.2(5) . . ?
C15 C13 C12 118.4(5) . . ?
C15 C13 C14 121.6(5) . . ?
C12 C13 C14 120.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 122.5(6) . . ?
C13 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C18 C16 C15 118.7(5) . . ?
C18 C16 C17 120.5(5) . . ?
C15 C16 C17 120.8(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 121.4(5) . . ?
C16 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C12 118.9(5) . . ?
C18 C19 C20 119.6(5) . . ?
C12 C19 C20 121.6(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 N2 108.6(4) . . ?
N1 C21 C22 122.7(6) . . ?
N2 C21 C22 128.6(5) . . ?
C29 C22 C21 124.7(6) . . ?
C29 C22 C23 117.5(5) . . ?
C21 C22 C23 117.8(5) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 119.3(3) . . ?
C28 C23 C22 120.7(3) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
O2 C29 C22 123.1(6) . . ?
O2 C29 C30 113.1(5) . . ?
C22 C29 C30 123.2(5) . . ?
O1 C30 C29 120.5(5) . . ?
O1 C30 C31 118.4(6) . . ?
C29 C30 C31 119.3(5) . . ?
C33 C34 C35 119.5(7) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C33 C32 118.3(6) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C31 C32 C33 122.2(6) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C36 C31 C32 118.5(6) . . ?
C36 C31 C30 122.9(6) . . ?
C32 C31 C30 118.6(6) . . ?
C36 C35 C34 118.1(6) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C31 C36 C35 123.3(6) . . ?
C31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?

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
C21 N1 C1 C2 16.9(6) . . . . ?
C12 N1 C1 C2 -147.0(5) . . . . ?
C21 N2 C2 C1 16.1(6) . . . . ?
C3 N2 C2 C1 -149.6(5) . . . . ?
N1 C1 C2 N2 -18.8(5) . . . . ?
C21 N2 C3 C10 -53.7(8) . . . . ?
C2 N2 C3 C10 109.3(6) . . . . ?
C21 N2 C3 C4 130.8(6) . . . . ?
C2 N2 C3 C4 -66.2(7) . . . . ?
C10 C3 C4 C6 0.9(9) . . . . ?
N2 C3 C4 C6 176.4(5) . . . . ?
C10 C3 C4 C5 -176.4(6) . . . . ?
N2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C6 C7 2.8(10) . . . . ?
C5 C4 C6 C7 -179.8(6) . . . . ?
C4 C6 C7 C9 -3.9(9) . . . . ?
C4 C6 C7 C8 174.6(6) . . . . ?
C6 C7 C9 C10 1.5(9) . . . . ?
C8 C7 C9 C10 -177.1(6) . . . . ?
C7 C9 C10 C3 2.0(9) . . . . ?
C7 C9 C10 C11 -176.4(5) . . . . ?
C4 C3 C10 C9 -3.2(9) . . . . ?
N2 C3 C10 C9 -178.5(5) . . . . ?
C4 C3 C10 C11 175.1(6) . . . . ?
N2 C3 C10 C11 -0.2(9) . . . . ?
C21 N1 C12 C19 -55.4(7) . . . . ?
C1 N1 C12 C19 106.1(6) . . . . ?
C21 N1 C12 C13 125.5(6) . . . . ?
C1 N1 C12 C13 -72.9(7) . . . . ?
C19 C12 C13 C15 6.6(8) . . . . ?
N1 C12 C13 C15 -174.4(5) . . . . ?
C19 C12 C13 C14 -173.8(6) . . . . ?
N1 C12 C13 C14 5.3(8) . . . . ?
C12 C13 C15 C16 -2.3(9) . . . . ?
C14 C13 C15 C16 178.1(6) . . . . ?
C13 C15 C16 C18 -2.2(9) . . . . ?
C13 C15 C16 C17 175.8(6) . . . . ?
C15 C16 C18 C19 2.3(9) . . . . ?
C17 C16 C18 C19 -175.6(6) . . . . ?
C16 C18 C19 C12 2.0(9) . . . . ?
C16 C18 C19 C20 -177.2(6) . . . . ?
C13 C12 C19 C18 -6.4(8) . . . . ?
N1 C12 C19 C18 174.5(5) . . . . ?
C13 C12 C19 C20 172.7(5) . . . . ?
N1 C12 C19 C20 -6.4(8) . . . . ?
C12 N1 C21 N2 156.1(5) . . . . ?
C1 N1 C21 N2 -7.1(7) . . . . ?
C12 N1 C21 C22 -26.4(8) . . . . ?
C1 N1 C21 C22 170.4(5) . . . . ?
C3 N2 C21 N1 158.6(5) . . . . ?
C2 N2 C21 N1 -6.0(7) . . . . ?
C3 N2 C21 C22 -18.8(9) . . . . ?
C2 N2 C21 C22 176.7(6) . . . . ?
N1 C21 C22 C29 153.4(6) . . . . ?
N2 C21 C22 C29 -29.6(10) . . . . ?
N1 C21 C22 C23 -25.2(8) . . . . ?
N2 C21 C22 C23 151.8(5) . . . . ?
C29 C22 C23 C24 -55.3(6) . . . . ?
C21 C22 C23 C24 123.4(5) . . . . ?
C29 C22 C23 C28 126.4(5) . . . . ?
C21 C22 C23 C28 -54.9(6) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C25 -178.3(4) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C22 C23 C28 C27 178.3(5) . . . . ?
C21 C22 C29 O2 172.9(6) . . . . ?
C23 C22 C29 O2 -8.4(9) . . . . ?
C21 C22 C29 C30 -16.9(10) . . . . ?
C23 C22 C29 C30 161.7(5) . . . . ?
O2 C29 C30 O1 122.5(6) . . . . ?
C22 C29 C30 O1 -48.5(9) . . . . ?
O2 C29 C30 C31 -42.0(8) . . . . ?
C22 C29 C30 C31 147.0(6) . . . . ?
C35 C34 C33 C32 -2.0(11) . . . . ?
C34 C33 C32 C31 0.2(11) . . . . ?
C33 C32 C31 C36 0.8(10) . . . . ?
C33 C32 C31 C30 177.7(6) . . . . ?
O1 C30 C31 C36 169.5(6) . . . . ?
C29 C30 C31 C36 -25.7(9) . . . . ?
O1 C30 C31 C32 -7.3(8) . . . . ?
C29 C30 C31 C32 157.5(6) . . . . ?
C33 C34 C35 C36 2.9(11) . . . . ?
C32 C31 C36 C35 0.2(10) . . . . ?
C30 C31 C36 C35 -176.6(6) . . . . ?
C34 C35 C36 C31 -2.0(11) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.080
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM Ethanol mixture'
####################################################################### 
# 
# 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_abb_al_125_0m
_database_code_depnum_ccdc_archive 'CCDC 1061967'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ABB_AL_125
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H51 B Cl2 F4 N2 O'
_chemical_formula_sum            'C43 H51 B Cl2 F4 N2 O'
_chemical_formula_weight         769.57
_chemical_absolute_configuration SYN

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

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

_cell_length_a                   12.1048(2)
_cell_length_b                   16.0393(3)
_cell_length_c                   21.3761(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4150.22(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9571
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.33

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9119
_exptl_absorpt_correction_T_max  0.9575
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46199
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         24.99
_reflns_number_total             7301
_reflns_number_gt                6815
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0219P)²+2.6532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_number_reflns         7301
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.11439(8) 0.35287(6) 0.00765(4) 0.0759(2) Uani 1 1 d . . .
Cl2 Cl 0.91649(9) 0.25162(6) 0.01851(4) 0.0805(3) Uani 1 1 d . . .
F1 F 0.43988(18) 0.15894(15) 0.81504(9) 0.1027(9) Uani 1 1 d . . .
F2 F 0.31012(17) 0.24673(16) 0.78450(16) 0.1433(13) Uani 1 1 d . . .
F3 F 0.47952(13) 0.25052(9) 0.74068(7) 0.0535(4) Uani 1 1 d . . .
F4 F 0.36032(12) 0.14312(9) 0.72207(7) 0.0521(4) Uani 1 1 d . . .
O1 O 0.70494(12) 0.83854(9) 0.05512(6) 0.0304(3) Uani 1 1 d . . .
N1 N 0.77820(13) 0.56003(10) 0.13514(7) 0.0201(3) Uani 1 1 d . . .
N2 N 0.69676(13) 0.59729(10) 0.22067(7) 0.0208(3) Uani 1 1 d . . .
B1 B 0.3965(2) 0.20078(17) 0.76486(14) 0.0395(6) Uani 1 1 d . . .
C1 C 0.80416(16) 0.50136(13) 0.17990(9) 0.0247(4) Uani 1 1 d . . .
H1 H 0.8497 0.4537 0.1742 0.030 Uiso 1 1 calc R . .
C2 C 0.75331(16) 0.52391(12) 0.23276(9) 0.0239(4) Uani 1 1 d . . .
H2 H 0.7555 0.4949 0.2715 0.029 Uiso 1 1 calc R . .
C3 C 0.61583(17) 0.63328(12) 0.26349(9) 0.0230(4) Uani 1 1 d . . .
C4 C 0.50814(18) 0.60166(13) 0.25981(10) 0.0279(5) Uani 1 1 d . . .
C5 C 0.47618(18) 0.53038(14) 0.21688(11) 0.0323(5) Uani 1 1 d . . .
H5 H 0.5315 0.5282 0.1822 0.039 Uiso 1 1 calc R . .
C6 C 0.3623(2) 0.54079(16) 0.18762(13) 0.0454(6) Uani 1 1 d . . .
H6A H 0.3056 0.5357 0.2201 0.068 Uiso 1 1 calc R . .
H6B H 0.3510 0.4975 0.1559 0.068 Uiso 1 1 calc R . .
H6C H 0.3571 0.5959 0.1680 0.068 Uiso 1 1 calc R . .
C7 C 0.4824(2) 0.44791(15) 0.25241(13) 0.0455(6) Uani 1 1 d . . .
H7A H 0.5568 0.4409 0.2698 0.068 Uiso 1 1 calc R . .
H7B H 0.4662 0.4018 0.2238 0.068 Uiso 1 1 calc R . .
H7C H 0.4282 0.4481 0.2865 0.068 Uiso 1 1 calc R . .
C8 C 0.43053(19) 0.63743(15) 0.29953(11) 0.0395(6) Uani 1 1 d . . .
H8 H 0.3561 0.6188 0.2982 0.047 Uiso 1 1 calc R . .
C9 C 0.4600(2) 0.69950(17) 0.34085(12) 0.0464(7) Uani 1 1 d . . .
H9 H 0.4055 0.7238 0.3671 0.056 Uiso 1 1 calc R . .
C10 C 0.5677(2) 0.72669(15) 0.34446(10) 0.0382(6) Uani 1 1 d . . .
H10 H 0.5865 0.7685 0.3741 0.046 Uiso 1 1 calc R . .
C11 C 0.64992(17) 0.69436(13) 0.30565(9) 0.0265(5) Uani 1 1 d . . .
C12 C 0.76922(17) 0.72255(13) 0.31204(9) 0.0261(5) Uani 1 1 d . . .
H12 H 0.8081 0.7098 0.2719 0.031 Uiso 1 1 calc R . .
C13 C 0.7793(2) 0.81632(14) 0.32421(11) 0.0360(5) Uani 1 1 d . . .
H13A H 0.7359 0.8469 0.2930 0.054 Uiso 1 1 calc R . .
H13B H 0.8570 0.8330 0.3212 0.054 Uiso 1 1 calc R . .
H13C H 0.7513 0.8291 0.3662 0.054 Uiso 1 1 calc R . .
C14 C 0.8266(2) 0.67401(15) 0.36442(10) 0.0382(6) Uani 1 1 d . . .
H14A H 0.7875 0.6834 0.4039 0.057 Uiso 1 1 calc R . .
H14B H 0.9032 0.6932 0.3684 0.057 Uiso 1 1 calc R . .
H14C H 0.8260 0.6144 0.3544 0.057 Uiso 1 1 calc R . .
C15 C 0.81708(17) 0.55580(12) 0.07068(9) 0.0231(4) Uani 1 1 d . . .
C16 C 0.74803(18) 0.51771(13) 0.02660(10) 0.0294(5) Uani 1 1 d . . .
C17 C 0.63567(19) 0.48173(15) 0.04334(11) 0.0394(6) Uani 1 1 d . . .
H17 H 0.6048 0.5160 0.0783 0.047 Uiso 1 1 calc R . .
C18 C 0.6466(3) 0.39241(17) 0.06696(14) 0.0589(8) Uani 1 1 d . . .
H18A H 0.6802 0.3578 0.0344 0.088 Uiso 1 1 calc R . .
H18B H 0.5732 0.3705 0.0773 0.088 Uiso 1 1 calc R . .
H18C H 0.6933 0.3916 0.1044 0.088 Uiso 1 1 calc R . .
C19 C 0.5524(2) 0.48454(19) -0.01068(13) 0.0560(8) Uani 1 1 d . . .
H19A H 0.5710 0.4414 -0.0414 0.084 Uiso 1 1 calc R . .
H19B H 0.5552 0.5394 -0.0307 0.084 Uiso 1 1 calc R . .
H19C H 0.4779 0.4746 0.0056 0.084 Uiso 1 1 calc R . .
C20 C 0.7907(2) 0.51174(15) -0.03404(10) 0.0385(6) Uani 1 1 d . . .
H20 H 0.7472 0.4866 -0.0659 0.046 Uiso 1 1 calc R . .
C21 C 0.8942(2) 0.54132(15) -0.04874(11) 0.0394(6) Uani 1 1 d . . .
H21 H 0.9214 0.5355 -0.0902 0.047 Uiso 1 1 calc R . .
C22 C 0.95870(19) 0.57921(14) -0.00403(10) 0.0336(5) Uani 1 1 d . . .
H22 H 1.0295 0.6000 -0.0151 0.040 Uiso 1 1 calc R . .
C23 C 0.92139(17) 0.58762(12) 0.05762(9) 0.0255(4) Uani 1 1 d . . .
C24 C 0.99266(17) 0.63088(14) 0.10614(10) 0.0309(5) Uani 1 1 d . . .
H24 H 0.9482 0.6362 0.1454 0.037 Uiso 1 1 calc R . .
C25 C 1.02444(19) 0.71872(15) 0.08496(11) 0.0370(6) Uani 1 1 d . . .
H25A H 1.0755 0.7151 0.0495 0.056 Uiso 1 1 calc R . .
H25B H 1.0604 0.7482 0.1196 0.056 Uiso 1 1 calc R . .
H25C H 0.9579 0.7491 0.0723 0.056 Uiso 1 1 calc R . .
C26 C 1.0954(2) 0.57948(18) 0.12138(13) 0.0514(7) Uani 1 1 d . . .
H26A H 1.0731 0.5242 0.1364 0.077 Uiso 1 1 calc R . .
H26B H 1.1384 0.6078 0.1539 0.077 Uiso 1 1 calc R . .
H26C H 1.1407 0.5734 0.0836 0.077 Uiso 1 1 calc R . .
C27 C 0.71345(15) 0.61892(11) 0.16033(8) 0.0186(4) Uani 1 1 d . . .
C28 C 0.67996(16) 0.69741(12) 0.12658(9) 0.0209(4) Uani 1 1 d . . .
H28 H 0.7054 0.6897 0.0825 0.025 Uiso 1 1 calc R . .
C30 C 0.4984(2) 0.68696(15) 0.06996(11) 0.0390(6) Uani 1 1 d . . .
H30 H 0.5355 0.6558 0.0385 0.047 Uiso 1 1 calc R . .
C29 C 0.55588(17) 0.71390(12) 0.12209(10) 0.0255(4) Uani 1 1 d . . .
C31 C 0.3857(2) 0.70542(18) 0.06319(15) 0.0578(9) Uani 1 1 d . . .
H31 H 0.3466 0.6871 0.0272 0.069 Uiso 1 1 calc R . .
C32 C 0.3322(2) 0.74993(19) 0.10878(16) 0.0588(8) Uani 1 1 d . . .
H32 H 0.2560 0.7625 0.1042 0.071 Uiso 1 1 calc R . .
C33 C 0.3869(2) 0.77596(16) 0.16004(14) 0.0475(7) Uani 1 1 d . . .
H33 H 0.3488 0.8064 0.1915 0.057 Uiso 1 1 calc R . .
C34 C 0.49846(18) 0.75858(14) 0.16722(11) 0.0332(5) Uani 1 1 d . . .
H34 H 0.5361 0.7775 0.2035 0.040 Uiso 1 1 calc R . .
C35 C 0.74611(16) 0.77132(12) 0.15167(9) 0.0228(4) Uani 1 1 d . . .
H35A H 0.7139 0.7895 0.1920 0.027 Uiso 1 1 calc R . .
H35B H 0.8231 0.7534 0.1596 0.027 Uiso 1 1 calc R . .
C36 C 0.74688(16) 0.84436(13) 0.10652(9) 0.0228(4) Uani 1 1 d . . .
C38 C 0.77082(19) 0.99763(14) 0.09913(12) 0.0368(5) Uani 1 1 d . . .
H38 H 0.7196 0.9978 0.0654 0.044 Uiso 1 1 calc R . .
C40 C 0.8926(2) 1.07200(17) 0.16789(14) 0.0526(7) Uani 1 1 d . . .
H40 H 0.9232 1.1232 0.1821 0.063 Uiso 1 1 calc R . .
C39 C 0.8172(2) 1.07172(14) 0.11969(14) 0.0498(7) Uani 1 1 d . . .
H39 H 0.7967 1.1228 0.1004 0.060 Uiso 1 1 calc R . .
C37 C 0.79945(17) 0.92302(13) 0.12791(10) 0.0270(5) Uani 1 1 d . . .
C42 C 0.8763(2) 0.92414(15) 0.17663(11) 0.0390(6) Uani 1 1 d . . .
H42 H 0.8961 0.8737 0.1970 0.047 Uiso 1 1 calc R . .
C41 C 0.9236(2) 0.99862(17) 0.19534(13) 0.0516(7) Uani 1 1 d . . .
H41 H 0.9778 0.9988 0.2274 0.062 Uiso 1 1 calc R . .
C43 C 0.9810(3) 0.34579(19) 0.03849(14) 0.0654(9) Uani 1 1 d . . .
H43A H 0.9360 0.3928 0.0226 0.078 Uiso 1 1 calc R . .
H43B H 0.9846 0.3505 0.0846 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C43 1.748(3) . ?
Cl2 C43 1.753(3) . ?
F1 B1 1.370(3) . ?
F2 B1 1.346(3) . ?
F3 B1 1.383(3) . ?
F4 B1 1.372(3) . ?
O1 C36 1.214(2) . ?
N1 C27 1.340(2) . ?
N1 C1 1.378(3) . ?
N1 C15 1.458(2) . ?
N2 C27 1.351(2) . ?
N2 C2 1.386(2) . ?
N2 C3 1.460(2) . ?
C1 C2 1.337(3) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C11 1.394(3) . ?
C3 C4 1.401(3) . ?
C4 C8 1.390(3) . ?
C4 C5 1.516(3) . ?
C5 C6 1.523(3) . ?
C5 C7 1.527(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.519(3) . ?
C12 C14 1.531(3) . ?
C12 C13 1.531(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C23 1.390(3) . ?
C15 C16 1.400(3) . ?
C16 C20 1.399(3) . ?
C16 C17 1.520(3) . ?
C17 C18 1.525(4) . ?
C17 C19 1.533(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.517(3) . ?
C24 C25 1.529(3) . ?
C24 C26 1.528(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.507(3) . ?
C28 C35 1.528(3) . ?
C28 C29 1.528(3) . ?
C28 H28 1.0000 . ?
C30 C29 1.383(3) . ?
C30 C31 1.404(4) . ?
C30 H30 0.9500 . ?
C29 C34 1.388(3) . ?
C31 C32 1.370(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.346(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.518(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.485(3) . ?
C38 C39 1.386(4) . ?
C38 C37 1.389(3) . ?
C38 H38 0.9500 . ?
C40 C41 1.367(4) . ?
C40 C39 1.377(4) . ?
C40 H40 0.9500 . ?
C39 H39 0.9500 . ?
C37 C42 1.396(3) . ?
C42 C41 1.384(3) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
C27 N1 C1 109.61(15) . . ?
C27 N1 C15 126.97(16) . . ?
C1 N1 C15 123.42(16) . . ?
C27 N2 C2 108.80(16) . . ?
C27 N2 C3 126.69(16) . . ?
C2 N2 C3 123.40(15) . . ?
F2 B1 F1 108.8(3) . . ?
F2 B1 F4 109.2(2) . . ?
F1 B1 F4 108.3(2) . . ?
F2 B1 F3 111.4(2) . . ?
F1 B1 F3 107.3(2) . . ?
F4 B1 F3 111.8(2) . . ?
C2 C1 N1 107.28(17) . . ?
C2 C1 H1 126.4 . . ?
N1 C1 H1 126.4 . . ?
C1 C2 N2 107.44(17) . . ?
C1 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C11 C3 C4 124.50(18) . . ?
C11 C3 N2 119.00(18) . . ?
C4 C3 N2 116.49(17) . . ?
C8 C4 C3 116.4(2) . . ?
C8 C4 C5 120.6(2) . . ?
C3 C4 C5 122.98(19) . . ?
C4 C5 C6 113.4(2) . . ?
C4 C5 C7 109.84(19) . . ?
C6 C5 C7 110.12(19) . . ?
C4 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C7 C5 H5 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C8 H8 119.5 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C3 C11 C10 115.7(2) . . ?
C3 C11 C12 123.28(18) . . ?
C10 C11 C12 120.9(2) . . ?
C11 C12 C14 110.23(18) . . ?
C11 C12 C13 112.53(18) . . ?
C14 C12 C13 109.83(18) . . ?
C11 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C15 C16 124.57(19) . . ?
C23 C15 N1 117.77(18) . . ?
C16 C15 N1 117.63(18) . . ?
C20 C16 C15 115.7(2) . . ?
C20 C16 C17 121.5(2) . . ?
C15 C16 C17 122.78(19) . . ?
C16 C17 C18 110.9(2) . . ?
C16 C17 C19 113.5(2) . . ?
C18 C17 C19 109.5(2) . . ?
C16 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C16 C20 H20 119.2 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C15 C23 C22 116.54(19) . . ?
C15 C23 C24 123.17(18) . . ?
C22 C23 C24 120.28(19) . . ?
C23 C24 C25 111.23(18) . . ?
C23 C24 C26 111.23(19) . . ?
C25 C24 C26 110.83(19) . . ?
C23 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 N2 106.86(16) . . ?
N1 C27 C28 123.63(16) . . ?
N2 C27 C28 129.17(17) . . ?
C27 C28 C35 109.83(15) . . ?
C27 C28 C29 116.05(16) . . ?
C35 C28 C29 113.76(16) . . ?
C27 C28 H28 105.4 . . ?
C35 C28 H28 105.4 . . ?
C29 C28 H28 105.4 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C29 C34 118.0(2) . . ?
C30 C29 C28 119.4(2) . . ?
C34 C29 C28 122.54(19) . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.9(2) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C28 112.26(16) . . ?
C36 C35 H35A 109.2 . . ?
C28 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C28 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O1 C36 C37 121.55(18) . . ?
O1 C36 C35 120.90(18) . . ?
C37 C36 C35 117.55(17) . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 C38 120.6(2) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C37 C42 119.0(2) . . ?
C38 C37 C36 119.2(2) . . ?
C42 C37 C36 121.73(19) . . ?
C41 C42 C37 120.1(2) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
Cl1 C43 Cl2 112.05(17) . . ?
Cl1 C43 H43A 109.2 . . ?
Cl2 C43 H43A 109.2 . . ?
Cl1 C43 H43B 109.2 . . ?
Cl2 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?

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
C27 N1 C1 C2 1.0(2) . . . . ?
C15 N1 C1 C2 -178.86(17) . . . . ?
N1 C1 C2 N2 -0.6(2) . . . . ?
C27 N2 C2 C1 0.1(2) . . . . ?
C3 N2 C2 C1 168.77(18) . . . . ?
C27 N2 C3 C11 -98.4(2) . . . . ?
C2 N2 C3 C11 95.0(2) . . . . ?
C27 N2 C3 C4 83.0(2) . . . . ?
C2 N2 C3 C4 -83.6(2) . . . . ?
C11 C3 C4 C8 3.0(3) . . . . ?
N2 C3 C4 C8 -178.45(18) . . . . ?
C11 C3 C4 C5 -174.98(19) . . . . ?
N2 C3 C4 C5 3.5(3) . . . . ?
C8 C4 C5 C6 39.7(3) . . . . ?
C3 C4 C5 C6 -142.3(2) . . . . ?
C8 C4 C5 C7 -83.9(3) . . . . ?
C3 C4 C5 C7 94.0(2) . . . . ?
C3 C4 C8 C9 -1.2(3) . . . . ?
C5 C4 C8 C9 176.9(2) . . . . ?
C4 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C4 C3 C11 C10 -2.4(3) . . . . ?
N2 C3 C11 C10 179.11(18) . . . . ?
C4 C3 C11 C12 175.01(19) . . . . ?
N2 C3 C11 C12 -3.5(3) . . . . ?
C9 C10 C11 C3 0.0(3) . . . . ?
C9 C10 C11 C12 -177.5(2) . . . . ?
C3 C11 C12 C14 -94.4(2) . . . . ?
C10 C11 C12 C14 82.9(2) . . . . ?
C3 C11 C12 C13 142.6(2) . . . . ?
C10 C11 C12 C13 -40.1(3) . . . . ?
C27 N1 C15 C23 95.9(2) . . . . ?
C1 N1 C15 C23 -84.3(2) . . . . ?
C27 N1 C15 C16 -85.9(2) . . . . ?
C1 N1 C15 C16 93.9(2) . . . . ?
C23 C15 C16 C20 0.7(3) . . . . ?
N1 C15 C16 C20 -177.27(19) . . . . ?
C23 C15 C16 C17 178.4(2) . . . . ?
N1 C15 C16 C17 0.3(3) . . . . ?
C20 C16 C17 C18 91.7(3) . . . . ?
C15 C16 C17 C18 -85.8(3) . . . . ?
C20 C16 C17 C19 -32.1(3) . . . . ?
C15 C16 C17 C19 150.4(2) . . . . ?
C15 C16 C20 C21 0.3(3) . . . . ?
C17 C16 C20 C21 -177.4(2) . . . . ?
C16 C20 C21 C22 -1.0(4) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C16 C15 C23 C22 -0.9(3) . . . . ?
N1 C15 C23 C22 177.10(18) . . . . ?
C16 C15 C23 C24 178.09(19) . . . . ?
N1 C15 C23 C24 -3.9(3) . . . . ?
C21 C22 C23 C15 0.1(3) . . . . ?
C21 C22 C23 C24 -178.9(2) . . . . ?
C15 C23 C24 C25 -123.3(2) . . . . ?
C22 C23 C24 C25 55.7(3) . . . . ?
C15 C23 C24 C26 112.7(2) . . . . ?
C22 C23 C24 C26 -68.4(3) . . . . ?
C1 N1 C27 N2 -0.9(2) . . . . ?
C15 N1 C27 N2 178.93(17) . . . . ?
C1 N1 C27 C28 172.97(17) . . . . ?
C15 N1 C27 C28 -7.2(3) . . . . ?
C2 N2 C27 N1 0.5(2) . . . . ?
C3 N2 C27 N1 -167.70(17) . . . . ?
C2 N2 C27 C28 -172.92(18) . . . . ?
C3 N2 C27 C28 18.9(3) . . . . ?
N1 C27 C28 C35 -104.3(2) . . . . ?
N2 C27 C28 C35 68.1(2) . . . . ?
N1 C27 C28 C29 124.9(2) . . . . ?
N2 C27 C28 C29 -62.7(3) . . . . ?
C31 C30 C29 C34 0.6(3) . . . . ?
C31 C30 C29 C28 -176.5(2) . . . . ?
C27 C28 C29 C30 -93.3(2) . . . . ?
C35 C28 C29 C30 137.85(19) . . . . ?
C27 C28 C29 C34 89.8(2) . . . . ?
C35 C28 C29 C34 -39.1(3) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C30 C29 C34 C33 -0.3(3) . . . . ?
C28 C29 C34 C33 176.7(2) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C27 C28 C35 C36 160.23(16) . . . . ?
C29 C28 C35 C36 -67.8(2) . . . . ?
C28 C35 C36 O1 -4.9(3) . . . . ?
C28 C35 C36 C37 174.37(16) . . . . ?
C41 C40 C39 C38 0.9(4) . . . . ?
C37 C38 C39 C40 0.9(3) . . . . ?
C39 C38 C37 C42 -1.1(3) . . . . ?
C39 C38 C37 C36 178.4(2) . . . . ?
O1 C36 C37 C38 21.0(3) . . . . ?
C35 C36 C37 C38 -158.30(18) . . . . ?
O1 C36 C37 C42 -159.6(2) . . . . ?
C35 C36 C37 C42 21.1(3) . . . . ?
C38 C37 C42 C41 -0.5(3) . . . . ?
C36 C37 C42 C41 -180.0(2) . . . . ?
C39 C40 C41 C42 -2.5(4) . . . . ?
C37 C42 C41 C40 2.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.036
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
####################################################################### 
# 
# 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_AL_116_R
_database_code_depnum_ccdc_archive 'CCDC 1061968'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        AL_116_R
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H48 N3 O1, Cl0.50 0.5(NO3)'
_chemical_formula_sum            'C43 H48 Cl0.50 N3.50 O2.50'
_chemical_formula_weight         671.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   13.2188(9)
_cell_length_b                   16.6509(10)
_cell_length_c                   19.8200(12)
_cell_angle_alpha                68.920(4)
_cell_angle_beta                 86.793(4)
_cell_angle_gamma                67.534(4)
_cell_volume                     3744.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6682
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      29.17

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1436
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39106
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         29.46
_reflns_number_total             20211
_reflns_number_gt                12689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0674P)²+2.7161P] 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         20211
_refine_ls_number_parameters     974
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.2105
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.93561(17) 0.61375(14) 0.05201(10) 0.0321(5) Uani 1 1 d . . .
N1 N 0.9497(2) 0.50855(17) 0.24109(12) 0.0275(5) Uani 1 1 d . . .
N2 N 0.92608(19) 0.79716(17) 0.06875(12) 0.0253(5) Uani 1 1 d . . .
N3 N 0.76499(19) 0.79529(17) 0.05852(12) 0.0284(5) Uani 1 1 d . . .
C1 C 0.9502(3) 0.4973(2) 0.31752(16) 0.0411(8) Uani 1 1 d . . .
H1A H 1.0130 0.5075 0.3314 0.062 Uiso 1 1 calc R . .
H1B H 0.9562 0.4339 0.3473 0.062 Uiso 1 1 calc R . .
H1C H 0.8818 0.5428 0.3252 0.062 Uiso 1 1 calc R . .
C2 C 0.9854(2) 0.4306(2) 0.21962(15) 0.0272(6) Uani 1 1 d . . .
C3 C 1.0219(2) 0.3361(2) 0.26316(16) 0.0318(6) Uani 1 1 d . . .
H3 H 1.0263 0.3153 0.3147 0.038 Uiso 1 1 calc R . .
C4 C 1.0516(3) 0.2739(2) 0.22681(18) 0.0377(7) Uani 1 1 d . . .
H4 H 1.0768 0.2090 0.2548 0.045 Uiso 1 1 calc R . .
C5 C 1.0461(3) 0.3023(2) 0.15134(18) 0.0411(8) Uani 1 1 d . . .
H5 H 1.0665 0.2571 0.1291 0.049 Uiso 1 1 calc R . .
C6 C 1.0109(3) 0.3960(2) 0.10911(18) 0.0377(7) Uani 1 1 d . . .
H6 H 1.0076 0.4165 0.0576 0.045 Uiso 1 1 calc R . .
C7 C 0.9801(2) 0.4601(2) 0.14409(15) 0.0290(6) Uani 1 1 d . . .
C8 C 0.9428(2) 0.5607(2) 0.11489(15) 0.0265(6) Uani 1 1 d . . .
C9 C 0.9206(2) 0.5909(2) 0.18039(14) 0.0245(6) Uani 1 1 d . . .
C10 C 0.8858(2) 0.6805(2) 0.17628(14) 0.0240(6) Uani 1 1 d . . .
C11 C 0.8835(3) 0.7048(2) 0.24230(14) 0.0305(7) Uani 1 1 d . . .
C12 C 0.9793(3) 0.6954(2) 0.27473(17) 0.0439(8) Uani 1 1 d . . .
H12 H 1.0463 0.6781 0.2531 0.053 Uiso 1 1 calc R . .
C13 C 0.9772(4) 0.7116(3) 0.3397(2) 0.0647(13) Uani 1 1 d . . .
H13 H 1.0427 0.7057 0.3621 0.078 Uiso 1 1 calc R . .
C14 C 0.8794(5) 0.7360(3) 0.3709(2) 0.0667(14) Uani 1 1 d . . .
H14 H 0.8782 0.7464 0.4151 0.080 Uiso 1 1 calc R . .
C15 C 0.7843(4) 0.7454(3) 0.33912(19) 0.0604(12) Uani 1 1 d . . .
H15 H 0.7173 0.7626 0.3609 0.072 Uiso 1 1 calc R . .
C16 C 0.7864(3) 0.7296(2) 0.27464(16) 0.0398(8) Uani 1 1 d . . .
H16 H 0.7204 0.7360 0.2525 0.048 Uiso 1 1 calc R . .
C17 C 0.8576(2) 0.75623(19) 0.10368(14) 0.0228(5) Uani 1 1 d . . .
C18 C 0.8780(3) 0.8585(2) 0.00028(15) 0.0336(7) Uani 1 1 d . . .
H18 H 0.9096 0.8952 -0.0356 0.040 Uiso 1 1 calc R . .
C19 C 0.7785(3) 0.8570(2) -0.00656(16) 0.0368(7) Uani 1 1 d . . .
H19 H 0.7268 0.8919 -0.0483 0.044 Uiso 1 1 calc R . .
C20 C 0.6578(2) 0.7885(2) 0.07224(16) 0.0342(7) Uani 1 1 d . . .
C21 C 0.6256(3) 0.7405(2) 0.03854(18) 0.0404(8) Uani 1 1 d . . .
C22 C 0.5186(3) 0.7448(3) 0.0445(2) 0.0521(10) Uani 1 1 d . . .
H22 H 0.4939 0.7126 0.0226 0.062 Uiso 1 1 calc R . .
C23 C 0.4482(3) 0.7953(3) 0.0817(2) 0.0596(12) Uani 1 1 d . . .
H23 H 0.3754 0.7974 0.0852 0.072 Uiso 1 1 calc R . .
C24 C 0.4816(3) 0.8429(2) 0.1140(2) 0.0533(10) Uani 1 1 d . . .
H24 H 0.4317 0.8762 0.1402 0.064 Uiso 1 1 calc R . .
C25 C 0.5871(3) 0.8430(2) 0.10908(17) 0.0396(8) Uani 1 1 d . . .
C26 C 0.6985(3) 0.6882(3) -0.0062(2) 0.0514(9) Uani 1 1 d . . .
H26 H 0.7720 0.6913 -0.0031 0.062 Uiso 1 1 calc R . .
C27 C 0.6539(4) 0.7346(4) -0.0869(3) 0.0886(17) Uani 1 1 d . . .
H27A H 0.5811 0.7336 -0.0918 0.133 Uiso 1 1 calc R . .
H27B H 0.7041 0.7004 -0.1145 0.133 Uiso 1 1 calc R . .
H27C H 0.6482 0.7994 -0.1056 0.133 Uiso 1 1 calc R . .
C28 C 0.7161(4) 0.5845(3) 0.0243(3) 0.0745(14) Uani 1 1 d . . .
H28A H 0.7389 0.5582 0.0765 0.112 Uiso 1 1 calc R . .
H28B H 0.7734 0.5508 -0.0004 0.112 Uiso 1 1 calc R . .
H28C H 0.6473 0.5785 0.0163 0.112 Uiso 1 1 calc R . .
C29 C 0.6165(3) 0.9067(2) 0.13583(19) 0.0440(8) Uani 1 1 d . . .
H29 H 0.6974 0.8773 0.1507 0.053 Uiso 1 1 calc R . .
C30 C 0.5914(3) 1.0024(2) 0.0741(2) 0.0559(10) Uani 1 1 d . . .
H30A H 0.6310 0.9932 0.0325 0.084 Uiso 1 1 calc R . .
H30B H 0.6152 1.0414 0.0913 0.084 Uiso 1 1 calc R . .
H30C H 0.5122 1.0334 0.0595 0.084 Uiso 1 1 calc R . .
C31 C 0.5565(4) 0.9229(3) 0.2013(2) 0.0674(12) Uani 1 1 d . . .
H31A H 0.4787 0.9630 0.1855 0.101 Uiso 1 1 calc R . .
H31B H 0.5898 0.9534 0.2220 0.101 Uiso 1 1 calc R . .
H31C H 0.5625 0.8628 0.2381 0.101 Uiso 1 1 calc R . .
C32 C 1.0213(2) 0.7961(2) 0.10268(15) 0.0277(6) Uani 1 1 d . . .
C33 C 1.1245(3) 0.7264(2) 0.10825(16) 0.0337(7) Uani 1 1 d . . .
C34 C 1.2103(3) 0.7293(3) 0.14355(19) 0.0451(8) Uani 1 1 d . . .
H34 H 1.2816 0.6817 0.1501 0.054 Uiso 1 1 calc R . .
C35 C 1.1945(3) 0.7996(3) 0.1694(2) 0.0489(9) Uani 1 1 d . . .
H35 H 1.2546 0.7996 0.1937 0.059 Uiso 1 1 calc R . .
C36 C 1.0925(3) 0.8696(3) 0.16022(18) 0.0434(9) Uani 1 1 d . . .
H36 H 1.0833 0.9188 0.1766 0.052 Uiso 1 1 calc R . .
C37 C 1.0024(3) 0.8696(2) 0.12738(16) 0.0320(7) Uani 1 1 d . . .
C38 C 1.1460(3) 0.6523(2) 0.07602(17) 0.0367(7) Uani 1 1 d . . .
H38 H 1.0736 0.6595 0.0566 0.044 Uiso 1 1 calc R . .
C39 C 1.1993(3) 0.5535(3) 0.1325(2) 0.0484(9) Uani 1 1 d . . .
H39A H 1.2728 0.5430 0.1500 0.073 Uiso 1 1 calc R . .
H39B H 1.2053 0.5080 0.1103 0.073 Uiso 1 1 calc R . .
H39C H 1.1539 0.5459 0.1733 0.073 Uiso 1 1 calc R . .
C40 C 1.2164(3) 0.6683(3) 0.0121(2) 0.0514(9) Uani 1 1 d . . .
H40A H 1.1769 0.7296 -0.0255 0.077 Uiso 1 1 calc R . .
H40B H 1.2312 0.6195 -0.0081 0.077 Uiso 1 1 calc R . .
H40C H 1.2861 0.6658 0.0292 0.077 Uiso 1 1 calc R . .
C41 C 0.8902(3) 0.9458(2) 0.12053(17) 0.0382(8) Uani 1 1 d . . .
H41 H 0.8352 0.9295 0.1015 0.046 Uiso 1 1 calc R . .
C42 C 0.8583(4) 0.9520(3) 0.19449(19) 0.0531(10) Uani 1 1 d . . .
H42A H 0.8648 0.8904 0.2289 0.080 Uiso 1 1 calc R . .
H42B H 0.7823 0.9968 0.1893 0.080 Uiso 1 1 calc R . .
H42C H 0.9075 0.9728 0.2126 0.080 Uiso 1 1 calc R . .
C43 C 0.8841(4) 1.0410(3) 0.0669(2) 0.0585(11) Uani 1 1 d . . .
H43A H 0.9351 1.0599 0.0855 0.088 Uiso 1 1 calc R . .
H43B H 0.8090 1.0876 0.0614 0.088 Uiso 1 1 calc R . .
H43C H 0.9043 1.0365 0.0197 0.088 Uiso 1 1 calc R . .
O1' O 0.55763(15) 0.38500(14) 0.45012(12) 0.0349(5) Uani 1 1 d . . .
N1' N 0.34584(18) 0.31421(17) 0.43342(13) 0.0280(5) Uani 1 1 d . . .
N2' N 0.66969(17) 0.31610(16) 0.33214(13) 0.0249(5) Uani 1 1 d . . .
N3' N 0.72684(16) 0.20290(15) 0.43656(12) 0.0206(4) Uani 1 1 d . . .
C1' C 0.2988(5) 0.2451(5) 0.4438(4) 0.0413(16) Uani 0.60 1 d P A 1
H1'1 H 0.3580 0.1838 0.4526 0.062 Uiso 0.60 1 calc PR A 1
H1'2 H 0.2514 0.2630 0.4003 0.062 Uiso 0.60 1 calc PR A 1
H1'3 H 0.2552 0.2418 0.4857 0.062 Uiso 0.60 1 calc PR A 1
C1" C 0.2844(7) 0.2772(7) 0.3965(6) 0.040(2) Uani 0.40 1 d P A 2
H1"1 H 0.2784 0.3090 0.3437 0.060 Uiso 0.40 1 calc PR A 2
H1"2 H 0.2106 0.2890 0.4130 0.060 Uiso 0.40 1 calc PR A 2
H1"3 H 0.3249 0.2098 0.4092 0.060 Uiso 0.40 1 calc PR A 2
C2' C 0.2930(2) 0.3868(2) 0.45916(16) 0.0283(6) Uani 1 1 d . A .
C3' C 0.1838(2) 0.4215(2) 0.47398(17) 0.0348(7) Uani 1 1 d . . .
H3' H 0.1335 0.3959 0.4677 0.042 Uiso 1 1 calc R A .
C4' C 0.1521(2) 0.4949(2) 0.49820(18) 0.0396(8) Uani 1 1 d . A .
H4' H 0.0780 0.5200 0.5084 0.047 Uiso 1 1 calc R . .
C5' C 0.2236(3) 0.5340(2) 0.50838(19) 0.0430(8) Uani 1 1 d . . .
H5' H 0.1980 0.5844 0.5252 0.052 Uiso 1 1 calc R A .
C6' C 0.3318(3) 0.4988(2) 0.49387(19) 0.0390(8) Uani 1 1 d . A .
H6' H 0.3820 0.5241 0.5008 0.047 Uiso 1 1 calc R . .
C7' C 0.3651(2) 0.4255(2) 0.46896(16) 0.0294(6) Uani 1 1 d . . .
C8' C 0.4715(2) 0.3754(2) 0.44813(16) 0.0284(6) Uani 1 1 d . A .
C9' C 0.4531(2) 0.30598(19) 0.42185(15) 0.0235(6) Uani 1 1 d . A .
C10' C 0.5290(2) 0.25107(19) 0.39186(14) 0.0207(5) Uani 1 1 d . . .
C11' C 0.4907(6) 0.2070(6) 0.3515(4) 0.0206(14) Uani 0.50 1 d PU A 1
C12' C 0.4051(5) 0.2573(5) 0.2979(3) 0.0354(14) Uani 0.50 1 d PU A 1
H12' H 0.3722 0.3234 0.2831 0.042 Uiso 0.50 1 calc PR A 1
C13' C 0.3658(5) 0.2119(7) 0.2650(3) 0.0526(19) Uani 0.50 1 d PU A 1
H13' H 0.3054 0.2476 0.2286 0.063 Uiso 0.50 1 calc PR A 1
C14' C 0.4116(8) 0.1193(9) 0.2838(5) 0.065(3) Uani 0.50 1 d PU A 1
H14' H 0.3835 0.0894 0.2615 0.078 Uiso 0.50 1 calc PR A 1
C15' C 0.5026(9) 0.0661(9) 0.3372(7) 0.055(2) Uani 0.50 1 d PU A 1
H15' H 0.5373 0.0004 0.3494 0.067 Uiso 0.50 1 calc PR A 1
C16' C 0.5411(5) 0.1085(5) 0.3715(3) 0.0306(13) Uani 0.50 1 d PU A 1
H16' H 0.6008 0.0724 0.4082 0.037 Uiso 0.50 1 calc PR A 1
C11" C 0.5179(7) 0.1698(6) 0.3764(5) 0.0269(16) Uani 0.50 1 d PU A 2
C12" C 0.4891(5) 0.1805(5) 0.3096(4) 0.0410(15) Uani 0.50 1 d PU A 2
H12" H 0.4824 0.2361 0.2701 0.049 Uiso 0.50 1 calc PR A 2
C13" C 0.4683(9) 0.1094(8) 0.2968(6) 0.053(2) Uani 0.50 1 d PU A 2
H13" H 0.4453 0.1186 0.2492 0.064 Uiso 0.50 1 calc PR A 2
C14" C 0.4811(7) 0.0292(7) 0.3520(5) 0.055(2) Uani 0.50 1 d PU A 2
H14" H 0.4719 -0.0199 0.3428 0.066 Uiso 0.50 1 calc PR A 2
C15" C 0.5076(7) 0.0179(5) 0.4223(5) 0.0542(18) Uani 0.50 1 d PU A 2
H15" H 0.5118 -0.0372 0.4615 0.065 Uiso 0.50 1 calc PR A 2
C16" C 0.5281(5) 0.0865(5) 0.4356(4) 0.0387(14) Uani 0.50 1 d PU A 2
H16" H 0.5487 0.0781 0.4836 0.046 Uiso 0.50 1 calc PR A 2
C17' C 0.6399(2) 0.25464(18) 0.38629(14) 0.0193(5) Uani 1 1 d . A .
C18' C 0.8094(2) 0.2357(2) 0.41615(16) 0.0278(6) Uani 1 1 d . . .
H18' H 0.8785 0.2130 0.4428 0.033 Uiso 1 1 calc R . .
C19' C 0.7738(2) 0.3055(2) 0.35192(17) 0.0314(7) Uani 1 1 d . . .
H19' H 0.8132 0.3417 0.3245 0.038 Uiso 1 1 calc R . .
C20' C 0.6112(2) 0.3783(2) 0.26059(16) 0.0320(7) Uani 1 1 d . . .
C21' C 0.6164(2) 0.3374(2) 0.20883(17) 0.0370(7) Uani 1 1 d . . .
C22' C 0.5619(3) 0.3976(3) 0.14000(19) 0.0517(9) Uani 1 1 d . . .
H22' H 0.5610 0.3724 0.1041 0.062 Uiso 1 1 calc R . .
C23' C 0.5099(3) 0.4916(3) 0.1233(2) 0.0648(12) Uani 1 1 d . . .
H23' H 0.4721 0.5308 0.0765 0.078 Uiso 1 1 calc R . .
C24' C 0.5123(3) 0.5295(3) 0.1741(2) 0.0593(11) Uani 1 1 d . . .
H24' H 0.4782 0.5953 0.1611 0.071 Uiso 1 1 calc R . .
C25' C 0.5637(3) 0.4739(2) 0.2447(2) 0.0432(8) Uani 1 1 d . . .
C26' C 0.6839(3) 0.2355(2) 0.22272(17) 0.0407(8) Uani 1 1 d . . .
H26' H 0.6813 0.1988 0.2748 0.049 Uiso 1 1 calc R . .
C27' C 0.6412(4) 0.1972(3) 0.1762(2) 0.0699(13) Uani 1 1 d . . .
H27D H 0.5618 0.2145 0.1789 0.105 Uiso 1 1 calc R . .
H27E H 0.6785 0.1290 0.1942 0.105 Uiso 1 1 calc R . .
H27F H 0.6558 0.2236 0.1257 0.105 Uiso 1 1 calc R . .
C28' C 0.8050(3) 0.2206(3) 0.2104(2) 0.0616(11) Uani 1 1 d . . .
H28D H 0.8097 0.2569 0.1597 0.092 Uiso 1 1 calc R . .
H28E H 0.8486 0.1542 0.2207 0.092 Uiso 1 1 calc R . .
H28F H 0.8337 0.2414 0.2427 0.092 Uiso 1 1 calc R . .
C29' C 0.5697(3) 0.5189(2) 0.2979(2) 0.0539(10) Uani 1 1 d . . .
H29' H 0.6048 0.4681 0.3456 0.065 Uiso 1 1 calc R . .
C30' C 0.4544(4) 0.5806(3) 0.3095(3) 0.0752(13) Uani 1 1 d . . .
H30D H 0.4236 0.6368 0.2656 0.113 Uiso 1 1 calc R . .
H30E H 0.4596 0.5986 0.3507 0.113 Uiso 1 1 calc R . .
H30F H 0.4066 0.5456 0.3195 0.113 Uiso 1 1 calc R . .
C31' C 0.6411(4) 0.5761(3) 0.2717(3) 0.0875(17) Uani 1 1 d . . .
H31D H 0.7138 0.5362 0.2638 0.131 Uiso 1 1 calc R . .
H31E H 0.6490 0.6004 0.3085 0.131 Uiso 1 1 calc R . .
H31F H 0.6062 0.6283 0.2261 0.131 Uiso 1 1 calc R . .
C32' C 0.7452(2) 0.11328(19) 0.49495(14) 0.0226(5) Uani 1 1 d . . .
C33' C 0.7225(2) 0.1103(2) 0.56526(16) 0.0298(6) Uani 1 1 d . . .
C34' C 0.7423(3) 0.0230(3) 0.61841(17) 0.0416(8) Uani 1 1 d . . .
H34' H 0.7273 0.0181 0.6668 0.050 Uiso 1 1 calc R . .
C35' C 0.7833(3) -0.0567(2) 0.60210(19) 0.0460(8) Uani 1 1 d . . .
H35' H 0.7931 -0.1153 0.6389 0.055 Uiso 1 1 calc R . .
C36' C 0.8104(3) -0.0523(2) 0.53302(18) 0.0393(8) Uani 1 1 d . . .
H36' H 0.8411 -0.1082 0.5231 0.047 Uiso 1 1 calc R . .
C37' C 0.7932(2) 0.0330(2) 0.47767(15) 0.0275(6) Uani 1 1 d . . .
C38' C 0.6814(3) 0.1962(3) 0.58542(18) 0.0396(8) Uani 1 1 d . . .
H38' H 0.6668 0.2520 0.5396 0.048 Uiso 1 1 calc R . .
C39' C 0.5731(3) 0.2075(3) 0.6206(2) 0.0684(12) Uani 1 1 d . . .
H39D H 0.5208 0.2040 0.5897 0.103 Uiso 1 1 calc R . .
H39E H 0.5426 0.2681 0.6263 0.103 Uiso 1 1 calc R . .
H39F H 0.5868 0.1574 0.6684 0.103 Uiso 1 1 calc R . .
C40' C 0.7705(4) 0.1926(3) 0.6346(2) 0.0697(13) Uani 1 1 d . . .
H40D H 0.7852 0.1393 0.6805 0.105 Uiso 1 1 calc R . .
H40E H 0.7449 0.2505 0.6444 0.105 Uiso 1 1 calc R . .
H40F H 0.8382 0.1857 0.6101 0.105 Uiso 1 1 calc R . .
C41' C 0.8324(3) 0.0351(2) 0.40348(16) 0.0357(7) Uani 1 1 d . . .
H41' H 0.7934 0.0999 0.3675 0.043 Uiso 1 1 calc R . .
C42' C 0.9548(3) 0.0131(3) 0.4042(2) 0.0655(12) Uani 1 1 d . . .
H42D H 0.9709 0.0572 0.4193 0.098 Uiso 1 1 calc R . .
H42E H 0.9776 0.0186 0.3554 0.098 Uiso 1 1 calc R . .
H42F H 0.9950 -0.0507 0.4383 0.098 Uiso 1 1 calc R . .
C43' C 0.8066(4) -0.0319(4) 0.3780(3) 0.0766(14) Uani 1 1 d . . .
H43D H 0.8234 -0.0214 0.3275 0.115 Uiso 1 1 calc R . .
H43E H 0.7285 -0.0209 0.3813 0.115 Uiso 1 1 calc R . .
H43F H 0.8514 -0.0965 0.4088 0.115 Uiso 1 1 calc R . .
Cl1 Cl 0.98599(5) 0.71884(5) 0.53854(4) 0.02563(15) Uani 1 1 d . . .
N4 N 0.2089(3) 0.0388(2) 0.17994(13) 0.0459(8) Uani 1 1 d . . .
O2 O 0.1022(3) 0.0670(2) 0.1822(2) 0.0854(10) Uani 1 1 d . . .
O3 O 0.2557(3) 0.0817(3) 0.18990(18) 0.0905(11) Uani 1 1 d . . .
O4 O 0.2502(3) -0.0212(3) 0.1591(3) 0.1133(15) 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
O1 C8 1.225(3) . ?
N1 C9 1.392(4) . ?
N1 C2 1.413(3) . ?
N1 C1 1.458(3) . ?
N2 C17 1.351(3) . ?
N2 C18 1.375(4) . ?
N2 C32 1.451(3) . ?
N3 C17 1.349(3) . ?
N3 C19 1.383(4) . ?
N3 C20 1.467(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.394(4) . ?
C2 C7 1.394(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.445(4) . ?
C8 C9 1.529(3) . ?
C9 C10 1.355(4) . ?
C10 C17 1.482(4) . ?
C10 C11 1.498(3) . ?
C11 C12 1.382(4) . ?
C11 C16 1.387(4) . ?
C12 C13 1.404(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.341(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 C25 1.407(5) . ?
C21 C22 1.388(4) . ?
C21 C26 1.514(5) . ?
C22 C23 1.374(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 H24 0.9500 . ?
C25 C29 1.517(5) . ?
C26 C28 1.535(6) . ?
C26 C27 1.539(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.536(5) . ?
C29 C30 1.544(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.391(4) . ?
C32 C37 1.408(4) . ?
C33 C34 1.391(4) . ?
C33 C38 1.513(4) . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C41 1.513(5) . ?
C38 C39 1.528(5) . ?
C38 C40 1.535(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.531(4) . ?
C41 C43 1.533(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1' C8' 1.213(3) . ?
N1' C9' 1.386(3) . ?
N1' C2' 1.402(4) . ?
N1' C1' 1.455(6) . ?
N1' C1" 1.533(8) . ?
N2' C17' 1.351(3) . ?
N2' C19' 1.380(3) . ?
N2' C20' 1.462(4) . ?
N3' C17' 1.345(3) . ?
N3' C18' 1.379(3) . ?
N3' C32' 1.462(3) . ?
C1' H1'1 0.9800 . ?
C1' H1'2 0.9800 . ?
C1' H1'3 0.9800 . ?
C1" H1"1 0.9800 . ?
C1" H1"2 0.9800 . ?
C1" H1"3 0.9800 . ?
C2' C3' 1.394(4) . ?
C2' C7' 1.394(4) . ?
C3' C4' 1.381(4) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.394(4) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.380(4) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.387(4) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.459(4) . ?
C8' C9' 1.526(4) . ?
C9' C10' 1.349(4) . ?
C10' C11' 1.479(7) . ?
C10' C17' 1.486(3) . ?
C10' C11" 1.549(9) . ?
C11' C12' 1.371(9) . ?
C11' C16' 1.420(10) . ?
C12' C13' 1.400(9) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.334(13) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.416(17) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.370(9) . ?
C15' H15' 0.9500 . ?
C16' H16' 0.9500 . ?
C11" C12" 1.329(11) . ?
C11" C16" 1.422(10) . ?
C12" C13" 1.418(12) . ?
C12" H12" 0.9500 . ?
C13" C14" 1.344(15) . ?
C13" H13" 0.9500 . ?
C14" C15" 1.384(12) . ?
C14" H14" 0.9500 . ?
C15" C16" 1.381(9) . ?
C15" H15" 0.9500 . ?
C16" H16" 0.9500 . ?
C18' C19' 1.333(4) . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C20' C25' 1.387(4) . ?
C20' C21' 1.407(5) . ?
C21' C22' 1.400(4) . ?
C21' C26' 1.512(5) . ?
C22' C23' 1.364(6) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.375(6) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.404(5) . ?
C24' H24' 0.9500 . ?
C25' C29' 1.517(5) . ?
C26' C27' 1.527(5) . ?
C26' C28' 1.542(5) . ?
C26' H26' 1.0000 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' C31' 1.532(5) . ?
C29' C30' 1.537(6) . ?
C29' H29' 1.0000 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' C33' 1.396(4) . ?
C32' C37' 1.401(4) . ?
C33' C34' 1.390(4) . ?
C33' C38' 1.515(4) . ?
C34' C35' 1.377(5) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.379(5) . ?
C35' H35' 0.9500 . ?
C36' C37' 1.390(4) . ?
C36' H36' 0.9500 . ?
C37' C41' 1.524(4) . ?
C38' C39' 1.532(5) . ?
C38' C40' 1.540(5) . ?
C38' H38' 1.0000 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' C42' 1.515(5) . ?
C41' C43' 1.529(5) . ?
C41' H41' 1.0000 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
N4 O4 1.149(4) . ?
N4 O3 1.177(4) . ?
N4 O2 1.309(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
C9 N1 C2 110.3(2) . . ?
C9 N1 C1 128.3(2) . . ?
C2 N1 C1 121.4(2) . . ?
C17 N2 C18 109.4(2) . . ?
C17 N2 C32 125.5(2) . . ?
C18 N2 C32 123.4(2) . . ?
C17 N3 C19 109.3(2) . . ?
C17 N3 C20 130.0(2) . . ?
C19 N3 C20 120.4(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 121.3(3) . . ?
C3 C2 N1 128.6(3) . . ?
C7 C2 N1 110.1(2) . . ?
C4 C3 C2 116.1(3) . . ?
C4 C3 H3 121.9 . . ?
C2 C3 H3 121.9 . . ?
C3 C4 C5 123.3(3) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 C8 108.1(2) . . ?
C6 C7 C8 130.6(3) . . ?
O1 C8 C7 129.4(2) . . ?
O1 C8 C9 124.6(3) . . ?
C7 C8 C9 105.9(2) . . ?
C10 C9 N1 129.8(2) . . ?
C10 C9 C8 124.5(2) . . ?
N1 C9 C8 105.6(2) . . ?
C9 C10 C17 118.8(2) . . ?
C9 C10 C11 122.1(2) . . ?
C17 C10 C11 118.9(2) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 C10 120.5(3) . . ?
C16 C11 C10 119.9(3) . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 120.8(4) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
N3 C17 N2 106.5(2) . . ?
N3 C17 C10 128.9(2) . . ?
N2 C17 C10 124.5(2) . . ?
C19 C18 N2 107.5(2) . . ?
C19 C18 H18 126.3 . . ?
N2 C18 H18 126.3 . . ?
C18 C19 N3 107.2(3) . . ?
C18 C19 H19 126.4 . . ?
N3 C19 H19 126.4 . . ?
C21 C20 C25 123.7(3) . . ?
C21 C20 N3 118.0(3) . . ?
C25 C20 N3 117.5(3) . . ?
C22 C21 C20 117.2(3) . . ?
C22 C21 C26 119.0(3) . . ?
C20 C21 C26 123.8(3) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 116.0(3) . . ?
C24 C25 C29 120.1(3) . . ?
C20 C25 C29 123.7(3) . . ?
C21 C26 C28 111.7(3) . . ?
C21 C26 C27 111.5(3) . . ?
C28 C26 C27 111.4(4) . . ?
C21 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
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 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C31 113.7(3) . . ?
C25 C29 C30 110.4(3) . . ?
C31 C29 C30 108.6(3) . . ?
C25 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C30 C29 H29 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 123.4(3) . . ?
C33 C32 N2 120.4(2) . . ?
C37 C32 N2 116.2(3) . . ?
C34 C33 C32 116.4(3) . . ?
C34 C33 C38 120.4(3) . . ?
C32 C33 C38 123.2(3) . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 117.0(3) . . ?
C36 C37 C41 119.8(3) . . ?
C32 C37 C41 123.2(3) . . ?
C33 C38 C39 112.4(3) . . ?
C33 C38 C40 109.7(3) . . ?
C39 C38 C40 111.2(3) . . ?
C33 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 111.3(3) . . ?
C37 C41 C43 111.9(3) . . ?
C42 C41 C43 110.0(3) . . ?
C37 C41 H41 107.8 . . ?
C42 C41 H41 107.8 . . ?
C43 C41 H41 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C9' N1' C2' 109.8(2) . . ?
C9' N1' C1' 128.5(3) . . ?
C2' N1' C1' 118.7(3) . . ?
C9' N1' C1" 122.8(4) . . ?
C2' N1' C1" 123.5(4) . . ?
C1' N1' C1" 34.3(4) . . ?
C17' N2' C19' 108.5(2) . . ?
C17' N2' C20' 128.3(2) . . ?
C19' N2' C20' 122.9(2) . . ?
C17' N3' C18' 109.4(2) . . ?
C17' N3' C32' 126.8(2) . . ?
C18' N3' C32' 122.4(2) . . ?
N1' C1' H1'1 109.5 . . ?
N1' C1' H1'2 109.5 . . ?
N1' C1' H1'3 109.5 . . ?
N1' C1" H1"1 109.5 . . ?
N1' C1" H1"2 109.5 . . ?
H1"1 C1" H1"2 109.5 . . ?
N1' C1" H1"3 109.5 . . ?
H1"1 C1" H1"3 109.5 . . ?
H1"2 C1" H1"3 109.5 . . ?
C3' C2' C7' 120.4(3) . . ?
C3' C2' N1' 128.5(3) . . ?
C7' C2' N1' 111.1(2) . . ?
C4' C3' C2' 116.8(3) . . ?
C4' C3' H3' 121.6 . . ?
C2' C3' H3' 121.6 . . ?
C3' C4' C5' 123.3(3) . . ?
C3' C4' H4' 118.4 . . ?
C5' C4' H4' 118.4 . . ?
C6' C5' C4' 119.5(3) . . ?
C6' C5' H5' 120.3 . . ?
C4' C5' H5' 120.3 . . ?
C5' C6' C7' 118.2(3) . . ?
C5' C6' H6' 120.9 . . ?
C7' C6' H6' 120.9 . . ?
C6' C7' C2' 121.8(3) . . ?
C6' C7' C8' 130.9(3) . . ?
C2' C7' C8' 107.3(2) . . ?
O1' C8' C7' 129.0(3) . . ?
O1' C8' C9' 125.7(2) . . ?
C7' C8' C9' 105.3(2) . . ?
C10' C9' N1' 129.2(2) . . ?
C10' C9' C8' 124.4(2) . . ?
N1' C9' C8' 106.4(2) . . ?
C9' C10' C11' 117.7(4) . . ?
C9' C10' C17' 118.7(2) . . ?
C11' C10' C17' 122.2(4) . . ?
C9' C10' C11" 124.4(4) . . ?
C11' C10' C11" 23.5(3) . . ?
C17' C10' C11" 115.8(4) . . ?
C12' C11' C16' 119.0(6) . . ?
C12' C11' C10' 122.3(7) . . ?
C16' C11' C10' 118.6(6) . . ?
C11' C12' C13' 120.4(8) . . ?
C11' C12' H12' 119.8 . . ?
C13' C12' H12' 119.8 . . ?
C14' C13' C12' 121.1(7) . . ?
C14' C13' H13' 119.5 . . ?
C12' C13' H13' 119.5 . . ?
C13' C14' C15' 119.6(7) . . ?
C13' C14' H14' 120.2 . . ?
C15' C14' H14' 120.2 . . ?
C16' C15' C14' 120.5(10) . . ?
C16' C15' H15' 119.8 . . ?
C14' C15' H15' 119.8 . . ?
C15' C16' C11' 119.3(8) . . ?
C15' C16' H16' 120.3 . . ?
C11' C16' H16' 120.3 . . ?
C12" C11" C16" 119.7(7) . . ?
C12" C11" C10' 120.7(7) . . ?
C16" C11" C10' 119.3(7) . . ?
C11" C12" C13" 120.5(8) . . ?
C11" C12" H12" 119.7 . . ?
C13" C12" H12" 119.7 . . ?
C14" C13" C12" 120.2(10) . . ?
C14" C13" H13" 119.9 . . ?
C12" C13" H13" 119.9 . . ?
C13" C14" C15" 120.1(9) . . ?
C13" C14" H14" 119.9 . . ?
C15" C14" H14" 119.9 . . ?
C16" C15" C14" 120.2(7) . . ?
C16" C15" H15" 119.9 . . ?
C14" C15" H15" 119.9 . . ?
C15" C16" C11" 119.1(7) . . ?
C15" C16" H16" 120.5 . . ?
C11" C16" H16" 120.5 . . ?
N3' C17' N2' 106.8(2) . . ?
N3' C17' C10' 126.8(2) . . ?
N2' C17' C10' 126.2(2) . . ?
C19' C18' N3' 107.0(2) . . ?
C19' C18' H18' 126.5 . . ?
N3' C18' H18' 126.5 . . ?
C18' C19' N2' 108.1(2) . . ?
C18' C19' H19' 125.9 . . ?
N2' C19' H19' 125.9 . . ?
C25' C20' C21' 123.4(3) . . ?
C25' C20' N2' 119.4(3) . . ?
C21' C20' N2' 116.8(3) . . ?
C22' C21' C20' 116.6(3) . . ?
C22' C21' C26' 120.0(3) . . ?
C20' C21' C26' 123.3(3) . . ?
C23' C22' C21' 121.5(4) . . ?
C23' C22' H22' 119.2 . . ?
C21' C22' H22' 119.2 . . ?
C22' C23' C24' 120.0(4) . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C25' 122.0(4) . . ?
C23' C24' H24' 119.0 . . ?
C25' C24' H24' 119.0 . . ?
C20' C25' C24' 116.2(4) . . ?
C20' C25' C29' 123.5(3) . . ?
C24' C25' C29' 120.3(3) . . ?
C21' C26' C27' 113.4(3) . . ?
C21' C26' C28' 109.9(3) . . ?
C27' C26' C28' 109.7(3) . . ?
C21' C26' H26' 107.9 . . ?
C27' C26' H26' 107.9 . . ?
C28' C26' H26' 107.9 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26' C28' H28D 109.5 . . ?
C26' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C25' C29' C31' 110.6(4) . . ?
C25' C29' C30' 111.3(3) . . ?
C31' C29' C30' 110.4(3) . . ?
C25' C29' H29' 108.1 . . ?
C31' C29' H29' 108.1 . . ?
C30' C29' H29' 108.1 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C29' C31' H31D 109.5 . . ?
C29' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C29' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C33' C32' C37' 123.1(3) . . ?
C33' C32' N3' 119.7(2) . . ?
C37' C32' N3' 117.0(2) . . ?
C34' C33' C32' 116.9(3) . . ?
C34' C33' C38' 119.9(3) . . ?
C32' C33' C38' 123.1(3) . . ?
C35' C34' C33' 121.1(3) . . ?
C35' C34' H34' 119.4 . . ?
C33' C34' H34' 119.4 . . ?
C34' C35' C36' 120.7(3) . . ?
C34' C35' H35' 119.6 . . ?
C36' C35' H35' 119.6 . . ?
C35' C36' C37' 120.7(3) . . ?
C35' C36' H36' 119.6 . . ?
C37' C36' H36' 119.6 . . ?
C36' C37' C32' 117.1(3) . . ?
C36' C37' C41' 119.6(3) . . ?
C32' C37' C41' 123.2(3) . . ?
C33' C38' C39' 111.1(3) . . ?
C33' C38' C40' 110.3(3) . . ?
C39' C38' C40' 111.9(3) . . ?
C33' C38' H38' 107.8 . . ?
C39' C38' H38' 107.8 . . ?
C40' C38' H38' 107.8 . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38' C40' H40D 109.5 . . ?
C38' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C38' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C42' C41' C37' 110.7(2) . . ?
C42' C41' C43' 109.6(3) . . ?
C37' C41' C43' 112.7(3) . . ?
C42' C41' H41' 107.9 . . ?
C37' C41' H41' 107.9 . . ?
C43' C41' H41' 107.9 . . ?
C41' C42' H42D 109.5 . . ?
C41' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41' C43' H43D 109.5 . . ?
C41' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C41' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
O4 N4 O3 122.7(4) . . ?
O4 N4 O2 116.6(3) . . ?
O3 N4 O2 120.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        29.46
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM Toluene mixture'
