# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_D2
_audit_block_doi                 10.5517/ccdc.csd.cc1z1thb
_database_code_depnum_ccdc_archive 'CCDC 1819002'
_audit_update_record             
;
2018-01-24 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C50H58AlN3O3
_chemical_formula_sum            'C50 H58 Al N3 O3'
_chemical_formula_weight         775.97

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

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

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

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

_cell_length_a                   9.9221(3)
_cell_length_b                   22.0031(6)
_cell_length_c                   20.2879(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.0014(17)
_cell_angle_gamma                90
_cell_volume                     4347.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    49274
_cell_measurement_theta_min      1.851
_cell_measurement_theta_max      25.395

_exptl_crystal_description       platy
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49274
_diffrn_reflns_av_unetI/netI     0.1878
_diffrn_reflns_av_R_equivalents  0.2016
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         25.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7953
_reflns_number_gt                3710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker D8 QUEST'
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1022P)²+0.1895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7953
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2320
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.18947(14) 0.49434(6) 0.92615(7) 0.0274(4) Uani 1 1 d . . . . .
O3 O 0.3306(3) 0.46103(14) 0.89915(15) 0.0286(8) Uani 1 1 d . . . . .
O1 O 0.1500(3) 0.56921(14) 0.89505(15) 0.0299(8) Uani 1 1 d . . . . .
O2 O 0.0456(3) 0.46305(14) 0.86905(15) 0.0300(8) Uani 1 1 d . . . . .
N2 N 0.1387(4) 0.44366(17) 0.99882(18) 0.0282(10) Uani 1 1 d . . . . .
N1 N 0.3085(4) 0.53082(18) 1.00629(18) 0.0290(10) Uani 1 1 d . . . . .
C36 C 0.3668(5) 0.2090(2) 0.6367(2) 0.0287(12) Uani 1 1 d . . . . .
N3 N 0.3703(4) 0.26259(18) 0.73322(19) 0.0329(10) Uani 1 1 d . . . . .
C6 C 0.3126(5) 0.6332(2) 0.9645(2) 0.0297(12) Uani 1 1 d . . . . .
C2 C 0.1729(5) 0.6714(2) 0.8594(2) 0.0294(12) Uani 1 1 d . . . . .
C15 C -0.0316(5) 0.3810(2) 0.9277(2) 0.0306(12) Uani 1 1 d . . . . .
C25 C 0.3386(5) 0.4124(2) 0.8600(2) 0.0279(12) Uani 1 1 d . . . . .
C28 C 0.3608(5) 0.3124(2) 0.7771(2) 0.0297(12) Uani 1 1 d . . . . .
C27 C 0.4156(5) 0.3686(2) 0.7644(2) 0.0316(12) Uani 1 1 d . . . . .
H27 H 0.4607 0.3728 0.7284 0.038 Uiso 1 1 calc R U . . .
C1 C 0.2114(5) 0.6232(2) 0.9060(2) 0.0290(12) Uani 1 1 d . . . . .
C33 C 0.2181(5) 0.2999(2) 0.5548(2) 0.0340(13) Uani 1 1 d . . . . .
C32 C 0.2548(5) 0.3090(2) 0.6246(2) 0.0318(12) Uani 1 1 d . . . . .
H32 H 0.2291 0.3442 0.6443 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5326(5) 0.1240(2) 0.8207(3) 0.0343(13) Uani 1 1 d . . . . .
C20 C -0.1153(5) 0.3290(2) 0.9276(3) 0.0362(13) Uani 1 1 d . . . . .
H20 H -0.1117 0.3064 0.9667 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3298(5) 0.2644(2) 0.6632(2) 0.0319(12) Uani 1 1 d . . . . .
C39 C 0.5352(5) 0.0908(2) 0.7616(3) 0.0381(13) Uani 1 1 d . . . . .
H39 H 0.5701 0.0514 0.7653 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4315(5) 0.2058(2) 0.7510(2) 0.0287(12) Uani 1 1 d . . . . .
C38 C 0.4882(5) 0.1142(2) 0.6989(3) 0.0352(13) Uani 1 1 d . . . . .
H38 H 0.4935 0.0914 0.6609 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2873(5) 0.3561(2) 0.8733(2) 0.0287(12) Uani 1 1 d . . . . .
H30 H 0.2468 0.3511 0.9107 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3461(5) 0.4876(2) 1.0616(2) 0.0344(13) Uani 1 1 d . . . . .
H12A H 0.3850 0.5086 1.1029 0.041 Uiso 1 1 calc R U . . .
H12B H 0.4125 0.4584 1.0516 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1265(5) 0.4314(2) 0.7421(2) 0.0346(13) Uani 1 1 d . . . . .
C19 C -0.2013(5) 0.3122(2) 0.8700(3) 0.0399(14) Uani 1 1 d . . . . .
H19 H -0.2581 0.2785 0.8696 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3723(5) 0.6909(2) 0.9771(3) 0.0384(13) Uani 1 1 d . . . . .
H5 H 0.4356 0.6975 1.0166 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4821(5) 0.1832(2) 0.8148(3) 0.0356(13) Uani 1 1 d . . . . .
H41 H 0.4823 0.2070 0.8527 0.043 Uiso 1 1 calc R U . . .
C7 C 0.0641(5) 0.6630(2) 0.7961(3) 0.0380(14) Uani 1 1 d . . . . .
C17 C -0.1213(5) 0.3969(2) 0.8079(3) 0.0332(13) Uani 1 1 d . . . . .
C11 C 0.3491(5) 0.5868(2) 1.0145(2) 0.0316(12) Uani 1 1 d . . . . .
H11 H 0.4051 0.5975 1.0550 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2959(5) 0.3068(2) 0.8313(2) 0.0298(12) Uani 1 1 d . . . . .
H29 H 0.2575 0.2698 0.8397 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0523(5) 0.3987(2) 0.9900(2) 0.0318(12) Uani 1 1 d . . . . .
H14 H 0.0443 0.3759 1.0277 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4034(5) 0.4176(2) 0.8045(2) 0.0282(12) Uani 1 1 d . . . . .
H26 H 0.4386 0.4550 0.7947 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0338(5) 0.4144(2) 0.8680(3) 0.0311(12) Uani 1 1 d . . . . .
C3 C 0.2415(5) 0.7263(2) 0.8748(3) 0.0381(13) Uani 1 1 d . . . . .
H3 H 0.2208 0.7580 0.8443 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4326(5) 0.1724(2) 0.6925(2) 0.0309(12) Uani 1 1 d . . . . .
C9 C -0.0736(5) 0.6485(2) 0.8159(3) 0.0406(14) Uani 1 1 d . . . . .
H9A H -0.1435 0.6451 0.7762 0.061 Uiso 1 1 calc R U . . .
H9B H -0.0973 0.6806 0.8438 0.061 Uiso 1 1 calc R U . . .
H9C H -0.0666 0.6109 0.8402 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2127(5) 0.4561(2) 1.0680(2) 0.0327(13) Uani 1 1 d . . . . .
H13A H 0.2316 0.4185 1.0930 0.039 Uiso 1 1 calc R U . . .
H13B H 0.1581 0.4821 1.0913 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5812(5) 0.0935(2) 0.8890(3) 0.0376(13) Uani 1 1 d . . . . .
C18 C -0.2037(5) 0.3459(2) 0.8114(3) 0.0392(14) Uani 1 1 d . . . . .
H18 H -0.2634 0.3338 0.7726 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2565(5) 0.2452(2) 0.5283(3) 0.0346(13) Uani 1 1 d . . . . .
H34 H 0.2316 0.2387 0.4823 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3392(5) 0.7370(2) 0.9328(3) 0.0426(14) Uani 1 1 d . . . . .
H4 H 0.3805 0.7749 0.9409 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3300(5) 0.2003(2) 0.5676(2) 0.0340(13) Uani 1 1 d . . . . .
H35 H 0.3544 0.1647 0.5480 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1302(6) 0.3482(2) 0.5126(3) 0.0412(14) Uani 1 1 d . . . . .
C23 C -0.2265(5) 0.4034(2) 0.6834(3) 0.0469(15) Uani 1 1 d . . . . .
H23A H -0.1984 0.3625 0.6762 0.070 Uiso 1 1 calc R U . . .
H23B H -0.2269 0.4270 0.6436 0.070 Uiso 1 1 calc R U . . .
H23C H -0.3172 0.4029 0.6936 0.070 Uiso 1 1 calc R U . . .
C50 C 0.7279(6) 0.0676(3) 0.8929(3) 0.0513(16) Uani 1 1 d . . . . .
H50A H 0.7582 0.0487 0.9358 0.077 Uiso 1 1 calc R U . . .
H50B H 0.7895 0.1000 0.8872 0.077 Uiso 1 1 calc R U . . .
H50C H 0.7269 0.0380 0.8580 0.077 Uiso 1 1 calc R U . . .
C24 C 0.0163(5) 0.4316(2) 0.7233(3) 0.0451(15) Uani 1 1 d . . . . .
H24A H 0.0784 0.4550 0.7557 0.068 Uiso 1 1 calc R U . . .
H24B H 0.0103 0.4493 0.6795 0.068 Uiso 1 1 calc R U . . .
H24C H 0.0495 0.3907 0.7229 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1091(6) 0.3350(3) 0.4374(3) 0.0528(16) Uani 1 1 d . . . . .
H44A H 0.1966 0.3328 0.4240 0.079 Uiso 1 1 calc R U . . .
H44B H 0.0554 0.3669 0.4130 0.079 Uiso 1 1 calc R U . . .
H44C H 0.0618 0.2970 0.4280 0.079 Uiso 1 1 calc R U . . .
C48 C 0.5839(6) 0.1371(2) 0.9474(3) 0.0514(16) Uani 1 1 d . . . . .
H48A H 0.4926 0.1517 0.9473 0.077 Uiso 1 1 calc R U . . .
H48B H 0.6428 0.1708 0.9429 0.077 Uiso 1 1 calc R U . . .
H48C H 0.6178 0.1164 0.9889 0.077 Uiso 1 1 calc R U . . .
C10 C 0.1054(5) 0.6126(2) 0.7514(2) 0.0444(15) Uani 1 1 d . . . . .
H10A H 0.1908 0.6231 0.7387 0.067 Uiso 1 1 calc R U . . .
H10B H 0.0355 0.6082 0.7119 0.067 Uiso 1 1 calc R U . . .
H10C H 0.1158 0.5749 0.7758 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0439(6) 0.7214(3) 0.7534(3) 0.0643(19) Uani 1 1 d . . . . .
H8A H 0.1261 0.7300 0.7367 0.096 Uiso 1 1 calc R U . . .
H8B H 0.0241 0.7547 0.7806 0.096 Uiso 1 1 calc R U . . .
H8C H -0.0312 0.7159 0.7164 0.096 Uiso 1 1 calc R U . . .
C22 C -0.1753(5) 0.4967(2) 0.7504(3) 0.0434(14) Uani 1 1 d . . . . .
H22A H -0.2664 0.4959 0.7599 0.065 Uiso 1 1 calc R U . . .
H22B H -0.1757 0.5190 0.7097 0.065 Uiso 1 1 calc R U . . .
H22C H -0.1142 0.5160 0.7868 0.065 Uiso 1 1 calc R U . . .
C49 C 0.4853(6) 0.0402(3) 0.8964(3) 0.0609(18) Uani 1 1 d . . . . .
H49A H 0.3936 0.0551 0.8941 0.091 Uiso 1 1 calc R U . . .
H49B H 0.5160 0.0206 0.9390 0.091 Uiso 1 1 calc R U . . .
H49C H 0.4862 0.0114 0.8609 0.091 Uiso 1 1 calc R U . . .
C45 C 0.1986(7) 0.4101(3) 0.5248(3) 0.0663(19) Uani 1 1 d . . . . .
H45A H 0.2859 0.4092 0.5110 0.099 Uiso 1 1 calc R U . . .
H45B H 0.2120 0.4198 0.5717 0.099 Uiso 1 1 calc R U . . .
H45C H 0.1412 0.4404 0.4994 0.099 Uiso 1 1 calc R U . . .
C46 C -0.0114(6) 0.3501(3) 0.5326(3) 0.071(2) Uani 1 1 d . . . . .
H46A H -0.0676 0.3800 0.5060 0.106 Uiso 1 1 calc R U . . .
H46B H -0.0008 0.3605 0.5792 0.106 Uiso 1 1 calc R U . . .
H46C H -0.0543 0.3110 0.5250 0.106 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.759(3) . ?
Al1 O1 1.781(3) . ?
Al1 O2 1.795(3) . ?
Al1 N1 1.987(4) . ?
Al1 N2 1.988(4) . ?
O3 C25 1.343(5) . ?
O1 C1 1.334(5) . ?
O2 C16 1.327(5) . ?
N2 C14 1.299(6) . ?
N2 C13 1.480(6) . ?
N1 C11 1.297(6) . ?
N1 C12 1.465(6) . ?
C36 C35 1.392(6) . ?
C36 C31 1.411(6) . ?
C36 C37 1.440(7) . ?
N3 C31 1.400(6) . ?
N3 C42 1.405(6) . ?
N3 C28 1.426(6) . ?
C6 C5 1.403(6) . ?
C6 C1 1.418(7) . ?
C6 C11 1.436(7) . ?
C2 C3 1.391(7) . ?
C2 C1 1.423(6) . ?
C2 C7 1.524(7) . ?
C15 C16 1.413(6) . ?
C15 C20 1.414(6) . ?
C15 C14 1.429(7) . ?
C25 C30 1.386(6) . ?
C25 C26 1.405(6) . ?
C28 C29 1.381(6) . ?
C28 C27 1.395(6) . ?
C27 C26 1.370(6) . ?
C33 C34 1.400(6) . ?
C33 C32 1.408(6) . ?
C33 C43 1.529(7) . ?
C32 C31 1.380(7) . ?
C40 C41 1.392(6) . ?
C40 C39 1.408(7) . ?
C40 C47 1.532(7) . ?
C20 C19 1.360(7) . ?
C39 C38 1.369(7) . ?
C42 C41 1.389(6) . ?
C42 C37 1.399(6) . ?
C38 C37 1.390(7) . ?
C30 C29 1.391(6) . ?
C12 C13 1.521(6) . ?
C21 C23 1.527(7) . ?
C21 C17 1.529(7) . ?
C21 C22 1.535(6) . ?
C21 C24 1.536(7) . ?
C19 C18 1.397(7) . ?
C5 C4 1.354(7) . ?
C7 C9 1.531(6) . ?
C7 C10 1.536(7) . ?
C7 C8 1.541(7) . ?
C17 C18 1.397(7) . ?
C17 C16 1.410(7) . ?
C3 C4 1.394(7) . ?
C47 C48 1.522(7) . ?
C47 C49 1.536(7) . ?
C47 C50 1.551(7) . ?
C34 C35 1.387(6) . ?
C43 C45 1.521(7) . ?
C43 C44 1.527(7) . ?
C43 C46 1.536(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al1 O1 114.16(16) . . ?
O3 Al1 O2 102.80(15) . . ?
O1 Al1 O2 91.85(15) . . ?
O3 Al1 N1 92.24(16) . . ?
O1 Al1 N1 88.41(16) . . ?
O2 Al1 N1 163.35(16) . . ?
O3 Al1 N2 109.08(16) . . ?
O1 Al1 N2 135.39(16) . . ?
O2 Al1 N2 88.89(16) . . ?
N1 Al1 N2 79.34(16) . . ?
C25 O3 Al1 131.0(3) . . ?
C1 O1 Al1 134.6(3) . . ?
C16 O2 Al1 135.7(3) . . ?
C14 N2 C13 117.8(4) . . ?
C14 N2 Al1 125.4(3) . . ?
C13 N2 Al1 116.7(3) . . ?
C11 N1 C12 119.4(4) . . ?
C11 N1 Al1 127.6(3) . . ?
C12 N1 Al1 112.9(3) . . ?
C35 C36 C31 117.8(4) . . ?
C35 C36 C37 135.0(4) . . ?
C31 C36 C37 107.1(4) . . ?
C31 N3 C42 108.2(4) . . ?
C31 N3 C28 124.8(4) . . ?
C42 N3 C28 126.8(4) . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 C11 118.3(5) . . ?
C1 C6 C11 121.6(4) . . ?
C3 C2 C1 116.0(5) . . ?
C3 C2 C7 122.2(4) . . ?
C1 C2 C7 121.8(4) . . ?
C16 C15 C20 120.5(5) . . ?
C16 C15 C14 121.8(4) . . ?
C20 C15 C14 117.7(5) . . ?
O3 C25 C30 122.2(4) . . ?
O3 C25 C26 119.8(4) . . ?
C30 C25 C26 118.0(4) . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 N3 121.7(4) . . ?
C27 C28 N3 119.4(4) . . ?
C26 C27 C28 120.4(4) . . ?
O1 C1 C6 120.3(4) . . ?
O1 C1 C2 119.8(4) . . ?
C6 C1 C2 119.9(4) . . ?
C34 C33 C32 118.1(5) . . ?
C34 C33 C43 123.3(4) . . ?
C32 C33 C43 118.4(4) . . ?
C31 C32 C33 118.6(4) . . ?
C41 C40 C39 118.4(5) . . ?
C41 C40 C47 122.3(5) . . ?
C39 C40 C47 119.3(5) . . ?
C19 C20 C15 119.5(5) . . ?
C32 C31 N3 128.0(4) . . ?
C32 C31 C36 123.3(5) . . ?
N3 C31 C36 108.5(4) . . ?
C38 C39 C40 122.5(5) . . ?
C41 C42 C37 122.8(5) . . ?
C41 C42 N3 128.3(4) . . ?
C37 C42 N3 108.9(4) . . ?
C39 C38 C37 119.6(5) . . ?
C25 C30 C29 120.7(4) . . ?
N1 C12 C13 105.2(4) . . ?
C23 C21 C17 112.8(4) . . ?
C23 C21 C22 107.0(4) . . ?
C17 C21 C22 109.2(4) . . ?
C23 C21 C24 107.5(4) . . ?
C17 C21 C24 109.8(4) . . ?
C22 C21 C24 110.5(4) . . ?
C20 C19 C18 119.5(5) . . ?
C4 C5 C6 121.1(5) . . ?
C42 C41 C40 118.5(5) . . ?
C2 C7 C9 109.1(4) . . ?
C2 C7 C10 111.1(4) . . ?
C9 C7 C10 110.9(4) . . ?
C2 C7 C8 111.6(4) . . ?
C9 C7 C8 107.1(4) . . ?
C10 C7 C8 107.0(4) . . ?
C18 C17 C16 116.5(5) . . ?
C18 C17 C21 121.4(5) . . ?
C16 C17 C21 122.1(4) . . ?
N1 C11 C6 123.7(5) . . ?
C28 C29 C30 120.8(4) . . ?
N2 C14 C15 126.0(4) . . ?
C27 C26 C25 121.3(5) . . ?
O2 C16 C17 120.0(4) . . ?
O2 C16 C15 119.6(4) . . ?
C17 C16 C15 120.3(5) . . ?
C2 C3 C4 124.6(5) . . ?
C38 C37 C42 118.1(5) . . ?
C38 C37 C36 134.5(5) . . ?
C42 C37 C36 107.3(4) . . ?
N2 C13 C12 106.6(4) . . ?
C48 C47 C40 112.5(4) . . ?
C48 C47 C49 108.9(4) . . ?
C40 C47 C49 109.2(4) . . ?
C48 C47 C50 108.4(4) . . ?
C40 C47 C50 109.7(4) . . ?
C49 C47 C50 108.0(5) . . ?
C17 C18 C19 123.7(5) . . ?
C35 C34 C33 122.9(5) . . ?
C5 C4 C3 118.3(5) . . ?
C34 C35 C36 119.3(5) . . ?
C45 C43 C44 107.8(5) . . ?
C45 C43 C33 110.0(4) . . ?
C44 C43 C33 112.5(4) . . ?
C45 C43 C46 109.5(5) . . ?
C44 C43 C46 108.1(5) . . ?
C33 C43 C46 108.9(4) . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.065

_shelxl_version_number           2014-3



