# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_k13msh37

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H29 N3 O'
_chemical_formula_sum            'C20 H29 N3 O'
_chemical_formula_weight         327.46

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   5.92500(10)
_cell_length_b                   21.5710(4)
_cell_length_c                   14.9370(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.0090(10)
_cell_angle_gamma                90
_cell_volume                     1890.45(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14366
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       '322 1.5 degree images with ω scans'
_diffrn_reflns_number            21153
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.150
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4316
_reflns_number_gt                2893
_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2013 (Sheldrick, 2013)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'Ortep for Windows (Farrugia, 2012)'

_computing_publication_material  
;
 WinGX publication routines (Farrugia, 2012)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+0.4509P] 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     SHELXL
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4316
_refine_ls_number_parameters     242
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4772(2) 0.59394(5) 0.30950(8) 0.0305(3) Uani 1 1 d . . . . .
N2 N 0.2031(2) 0.55816(6) 0.20285(10) 0.0392(4) Uani 1 1 d . . . . .
N3 N 0.2305(2) 0.62889(6) 0.08725(9) 0.0369(4) Uani 1 1 d . . . . .
O O 0.3142(2) 0.49655(5) 0.32722(9) 0.0490(4) Uani 1 1 d . . . . .
C1 C 0.6361(3) 0.59696(7) 0.39657(11) 0.0334(4) Uani 1 1 d . . . . .
C2 C 0.8373(3) 0.63961(8) 0.38541(13) 0.0428(4) Uani 1 1 d . . . . .
H2A H 0.9526 0.6364 0.4390 0.064 Uiso 1 1 calc R U . . .
H2B H 0.7837 0.6825 0.3783 0.064 Uiso 1 1 calc R U . . .
H2C H 0.9043 0.6271 0.3318 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5054(3) 0.61778(8) 0.47276(11) 0.0429(4) Uani 1 1 d . . . . .
H3A H 0.6052 0.6150 0.5307 0.064 Uiso 1 1 calc R U . . .
H3B H 0.3724 0.5910 0.4741 0.064 Uiso 1 1 calc R U . . .
H3C H 0.4549 0.6608 0.4622 0.064 Uiso 1 1 calc R U . . .
C4 C 0.7415(3) 0.53298(8) 0.41960(13) 0.0474(5) Uani 1 1 d . . . . .
H4A H 0.8565 0.5363 0.4733 0.071 Uiso 1 1 calc R U . . .
H4B H 0.8133 0.5178 0.3685 0.071 Uiso 1 1 calc R U . . .
H4C H 0.6220 0.5040 0.4317 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3308(3) 0.54421(7) 0.28501(12) 0.0361(4) Uani 1 1 d . . . . .
C7 C 0.1982(4) 0.46041(11) 0.11938(17) 0.0710(7) Uani 1 1 d . . . . .
H7A H 0.2479 0.4388 0.1764 0.107 Uiso 0.741(9) 1 calc R U P A 1
H7B H 0.3320 0.4726 0.0916 0.107 Uiso 0.741(9) 1 calc R U P A 1
H7C H 0.1017 0.4328 0.0783 0.107 Uiso 0.741(9) 1 calc R U P A 1
H7D H 0.2065 0.4573 0.0545 0.107 Uiso 0.259(9) 1 calc R U P A 1
H7E H 0.1224 0.4235 0.1393 0.107 Uiso 0.259(9) 1 calc R U P A 1
H7F H 0.3527 0.4633 0.1526 0.107 Uiso 0.259(9) 1 calc R U P A 1
C6 C 0.0718(5) 0.51439(17) 0.1366(3) 0.0350(8) Uani 0.741(9) 1 d D . P A 1
H6 H 0.0478 0.5374 0.0779 0.042 Uiso 0.741(9) 1 calc R U P A 1
C8 C -0.1605(6) 0.5056(2) 0.1619(4) 0.0612(12) Uani 0.741(9) 1 d D . P A 1
H8A H -0.2215 0.5458 0.1776 0.092 Uiso 0.741(9) 1 calc R U P A 1
H8B H -0.1521 0.4777 0.2141 0.092 Uiso 0.741(9) 1 calc R U P A 1
H8C H -0.2608 0.4876 0.1108 0.092 Uiso 0.741(9) 1 calc R U P A 1
C6A C 0.0609(14) 0.5034(4) 0.1745(7) 0.0239(19) Uani 0.259(9) 1 d D . P A 2
H6A H 0.0263 0.4808 0.2294 0.029 Uiso 0.259(9) 1 calc R U P A 2
C8A C -0.1620(13) 0.5293(5) 0.1229(6) 0.034(2) Uani 0.259(9) 1 d D . P A 2
H8D H -0.1959 0.5695 0.1486 0.051 Uiso 0.259(9) 1 calc R U P A 2
H8E H -0.2868 0.5003 0.1282 0.051 Uiso 0.259(9) 1 calc R U P A 2
H8F H -0.1452 0.5345 0.0590 0.051 Uiso 0.259(9) 1 calc R U P A 2
C9 C 0.2698(3) 0.61564(7) 0.17062(11) 0.0316(4) Uani 1 1 d . . . . .
C10 C 0.3260(3) 0.68353(8) 0.04778(11) 0.0385(4) Uani 1 1 d . . . . .
H10 H 0.3743 0.7149 0.0959 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1460(3) 0.71084(9) -0.02301(12) 0.0487(5) Uani 1 1 d . . . . .
H11A H 0.2075 0.7476 -0.0497 0.073 Uiso 1 1 calc R U . . .
H11B H 0.0125 0.7226 0.0052 0.073 Uiso 1 1 calc R U . . .
H11C H 0.1013 0.6800 -0.0704 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5312(4) 0.66238(11) 0.00437(15) 0.0614(6) Uani 1 1 d . . . . .
H12A H 0.5926 0.6976 -0.0259 0.092 Uiso 1 1 calc R U . . .
H12B H 0.4841 0.6298 -0.0400 0.092 Uiso 1 1 calc R U . . .
H12C H 0.6487 0.6461 0.0511 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3966(2) 0.64529(7) 0.25407(10) 0.0276(3) Uani 1 1 d . . . . .
C14 C 0.4043(3) 0.70503(7) 0.27932(10) 0.0294(4) Uani 1 1 d . . . . .
H14 H 0.5017 0.7139 0.3339 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2840(3) 0.75882(7) 0.23484(10) 0.0285(3) Uani 1 1 d . . . . .
C16 C 0.0566(3) 0.75615(7) 0.19576(11) 0.0343(4) Uani 1 1 d . . . . .
H16 H -0.0234 0.7179 0.1945 0.041 Uiso 1 1 calc R U . . .
C17 C -0.0537(3) 0.80847(8) 0.15884(12) 0.0400(4) Uani 1 1 d . . . . .
H17 H -0.2088 0.8060 0.1324 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0603(3) 0.86459(8) 0.16010(12) 0.0432(4) Uani 1 1 d . . . . .
H18 H -0.0158 0.9005 0.1342 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2852(3) 0.86804(8) 0.19918(12) 0.0424(4) Uani 1 1 d . . . . .
H19 H 0.3645 0.9063 0.1999 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3951(3) 0.81595(7) 0.23724(11) 0.0345(4) Uani 1 1 d . . . . .
H20 H 0.5485 0.8191 0.2655 0.041 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
N1 C5 1.396(2) . ?
N1 C13 1.4248(19) . ?
N1 C1 1.497(2) . ?
N2 C5 1.382(2) . ?
N2 C9 1.407(2) . ?
N2 C6A 1.478(9) . ?
N2 C6 1.504(4) . ?
N3 C9 1.267(2) . ?
N3 C10 1.466(2) . ?
O C5 1.2170(19) . ?
C1 C3 1.530(2) . ?
C1 C2 1.534(2) . ?
C1 C4 1.534(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C6 1.427(4) . ?
C7 C6A 1.545(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 0.9800 . ?
C6 C8 1.490(5) . ?
C6 H6 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6A C8A 1.538(11) . ?
C6A H6A 1.0000 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9 C13 1.505(2) . ?
C10 C11 1.513(2) . ?
C10 C12 1.525(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.342(2) . ?
C14 C15 1.471(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 C20 1.395(2) . ?
C16 C17 1.380(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(2) . ?
C19 H19 0.9500 . ?
C20 H20 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
C5 N1 C13 107.44(12) . . ?
C5 N1 C1 123.62(13) . . ?
C13 N1 C1 126.17(12) . . ?
C5 N2 C9 110.54(13) . . ?
C5 N2 C6A 107.5(4) . . ?
C9 N2 C6A 141.5(4) . . ?
C5 N2 C6 128.1(2) . . ?
C9 N2 C6 118.2(2) . . ?
C9 N3 C10 123.22(14) . . ?
N1 C1 C3 109.68(13) . . ?
N1 C1 C2 109.64(13) . . ?
C3 C1 C2 112.73(14) . . ?
N1 C1 C4 110.05(13) . . ?
C3 C1 C4 109.25(14) . . ?
C2 C1 C4 105.40(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O C5 N2 124.76(15) . . ?
O C5 N1 127.27(16) . . ?
N2 C5 N1 107.97(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7D 109.5 . . ?
H7A C7 H7D 141.1 . . ?
H7B C7 H7D 56.3 . . ?
H7C C7 H7D 56.3 . . ?
C6 C7 H7E 109.5 . . ?
H7A C7 H7E 56.3 . . ?
H7B C7 H7E 141.1 . . ?
H7C C7 H7E 56.3 . . ?
H7D C7 H7E 109.5 . . ?
C6 C7 H7F 109.5 . . ?
H7A C7 H7F 56.3 . . ?
H7B C7 H7F 56.3 . . ?
H7C C7 H7F 141.1 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 109.5 . . ?
C7 C6 C8 118.0(4) . . ?
C7 C6 N2 113.2(2) . . ?
C8 C6 N2 108.9(3) . . ?
C7 C6 H6 105.2 . . ?
C8 C6 H6 105.2 . . ?
N2 C6 H6 105.2 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C6A C8A 105.6(7) . . ?
N2 C6A C7 108.1(6) . . ?
C8A C6A C7 115.5(7) . . ?
N2 C6A H6A 109.1 . . ?
C8A C6A H6A 109.1 . . ?
C7 C6A H6A 109.1 . . ?
C6A C8A H8D 109.5 . . ?
C6A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C6A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
N3 C9 N2 120.87(14) . . ?
N3 C9 C13 136.06(15) . . ?
N2 C9 C13 102.87(13) . . ?
N3 C10 C11 108.66(13) . . ?
N3 C10 C12 107.80(15) . . ?
C11 C10 C12 110.21(15) . . ?
N3 C10 H10 110.0 . . ?
C11 C10 H10 110.0 . . ?
C12 C10 H10 110.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 126.01(14) . . ?
C14 C13 C9 129.36(14) . . ?
N1 C13 C9 103.83(12) . . ?
C13 C14 C15 129.44(14) . . ?
C13 C14 H14 115.3 . . ?
C15 C14 H14 115.3 . . ?
C16 C15 C20 118.20(14) . . ?
C16 C15 C14 122.44(13) . . ?
C20 C15 C14 119.20(14) . . ?
C17 C16 C15 120.68(15) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.42(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.54(15) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.15(16) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.97(15) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1008314'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_k13msh38

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H37 N3 O'
_chemical_formula_sum            'C28 H37 N3 O'
_chemical_formula_weight         431.60

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

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

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

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

_cell_length_a                   9.6521(2)
_cell_length_b                   10.7206(3)
_cell_length_c                   12.8289(4)
_cell_angle_alpha                101.3049(11)
_cell_angle_beta                 99.6262(12)
_cell_angle_gamma                97.8647(15)
_cell_volume                     1263.50(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31150
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       '358 2.0 degree images with φ and ω scans'
_diffrn_reflns_number            28495
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.905
_diffrn_reflns_theta_max         27.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5707
_reflns_number_gt                3928
_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2013 (Sheldrick, 2013)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'Ortep for Windows (Farrugia, 2012)'

_computing_publication_material  
;
 WinGX publication routines (Farrugia, 2012)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.3749P] 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         5707
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
O O 0.94853(12) -0.15788(11) 0.14326(10) 0.0372(3) Uani 1 1 d . . . . .
N1 N 0.81444(12) -0.02384(11) 0.23239(10) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.73569(13) -0.23657(11) 0.18734(11) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.52134(13) -0.26023(12) 0.24479(11) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.90077(15) 0.09289(13) 0.22153(12) 0.0235(3) Uani 1 1 d . . . . .
C2 C 1.02261(15) 0.14884(14) 0.30153(13) 0.0256(3) Uani 1 1 d . . . . .
C3 C 1.06178(16) 0.09519(15) 0.40172(13) 0.0299(4) Uani 1 1 d . . . . .
H3 H 0.9725 0.0450 0.4132 0.036 Uiso 1 1 calc R U . . .
C4 C 1.1665(2) 0.00163(18) 0.38364(16) 0.0434(4) Uani 1 1 d . . . . .
H4A H 1.1252 -0.0667 0.3186 0.065 Uiso 1 1 calc R U . . .
H4B H 1.1849 -0.0370 0.4467 0.065 Uiso 1 1 calc R U . . .
H4C H 1.2562 0.0487 0.3741 0.065 Uiso 1 1 calc R U . . .
C5 C 1.12308(19) 0.20044(18) 0.50477(15) 0.0399(4) Uani 1 1 d . . . . .
H5A H 1.2176 0.2433 0.5001 0.060 Uiso 1 1 calc R U . . .
H5B H 1.1315 0.1614 0.5680 0.060 Uiso 1 1 calc R U . . .
H5C H 1.0594 0.2641 0.5122 0.060 Uiso 1 1 calc R U . . .
C6 C 1.10901(17) 0.25634(15) 0.28608(14) 0.0312(4) Uani 1 1 d . . . . .
H6 H 1.1918 0.2972 0.3394 0.037 Uiso 1 1 calc R U . . .
C7 C 1.07571(18) 0.30428(16) 0.19417(14) 0.0339(4) Uani 1 1 d . . . . .
H7 H 1.1364 0.3770 0.1846 0.041 Uiso 1 1 calc R U . . .
C8 C 0.95523(17) 0.24732(15) 0.11639(14) 0.0314(4) Uani 1 1 d . . . . .
H8 H 0.9340 0.2810 0.0535 0.038 Uiso 1 1 calc R U . . .
C9 C 0.86392(16) 0.14058(14) 0.12892(13) 0.0266(3) Uani 1 1 d . . . . .
C10 C 0.73244(18) 0.07916(17) 0.04184(14) 0.0351(4) Uani 1 1 d . . . . .
H10 H 0.6713 0.0182 0.0723 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6445(2) 0.1788(2) 0.01091(19) 0.0575(6) Uani 1 1 d . . . . .
H11A H 0.6983 0.2350 -0.0257 0.086 Uiso 1 1 calc R U . . .
H11B H 0.6242 0.2310 0.0765 0.086 Uiso 1 1 calc R U . . .
H11C H 0.5546 0.1345 -0.0380 0.086 Uiso 1 1 calc R U . . .
C12 C 0.7729(2) 0.0005(2) -0.05712(17) 0.0601(6) Uani 1 1 d . . . . .
H12A H 0.6863 -0.0407 -0.1112 0.090 Uiso 1 1 calc R U . . .
H12B H 0.8244 -0.0661 -0.0356 0.090 Uiso 1 1 calc R U . . .
H12C H 0.8342 0.0575 -0.0883 0.090 Uiso 1 1 calc R U . . .
C13 C 0.84429(16) -0.14289(14) 0.18241(13) 0.0260(3) Uani 1 1 d . . . . .
C14 C 0.72283(17) -0.37498(15) 0.13817(15) 0.0338(4) Uani 1 1 d . . . . .
H14 H 0.6412 -0.4223 0.1617 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8556(2) -0.42666(18) 0.1791(2) 0.0564(6) Uani 1 1 d . . . . .
H15A H 0.8371 -0.5212 0.1567 0.085 Uiso 1 1 calc R U . . .
H15B H 0.8805 -0.4004 0.2584 0.085 Uiso 1 1 calc R U . . .
H15C H 0.9350 -0.3917 0.1485 0.085 Uiso 1 1 calc R U . . .
C16 C 0.6858(2) -0.3976(2) 0.01568(17) 0.0547(6) Uani 1 1 d . . . . .
H16A H 0.7645 -0.3534 -0.0103 0.082 Uiso 1 1 calc R U . . .
H16B H 0.5987 -0.3636 -0.0057 0.082 Uiso 1 1 calc R U . . .
H16C H 0.6702 -0.4905 -0.0162 0.082 Uiso 1 1 calc R U . . .
C17 C 0.62916(15) -0.18422(14) 0.23440(12) 0.0233(3) Uani 1 1 d . . . . .
C18 C 0.40562(16) -0.22047(15) 0.29652(13) 0.0286(4) Uani 1 1 d . . . . .
H18 H 0.3759 -0.1439 0.2711 0.034 Uiso 1 1 calc R U . . .
C19 C 0.28064(18) -0.33255(17) 0.26348(18) 0.0434(5) Uani 1 1 d . . . . .
H19A H 0.2516 -0.3558 0.1842 0.065 Uiso 1 1 calc R U . . .
H19B H 0.2004 -0.3071 0.2953 0.065 Uiso 1 1 calc R U . . .
H19C H 0.3093 -0.4070 0.2896 0.065 Uiso 1 1 calc R U . . .
C20 C 0.45596(19) -0.18519(18) 0.41895(14) 0.0375(4) Uani 1 1 d . . . . .
H20A H 0.4849 -0.2603 0.4438 0.056 Uiso 1 1 calc R U . . .
H20B H 0.3781 -0.1587 0.4533 0.056 Uiso 1 1 calc R U . . .
H20C H 0.5374 -0.1138 0.4387 0.056 Uiso 1 1 calc R U . . .
C21 C 0.67943(15) -0.03987(14) 0.26070(12) 0.0226(3) Uani 1 1 d . . . . .
C22 C 0.60240(16) 0.04906(14) 0.29655(13) 0.0262(3) Uani 1 1 d . . . . .
H22 H 0.5121 0.0128 0.3078 0.031 Uiso 1 1 calc R U . . .
C23 C 0.63009(16) 0.19136(14) 0.32184(13) 0.0280(3) Uani 1 1 d . . . . .
C24 C 0.5197(2) 0.25381(18) 0.28741(17) 0.0467(5) Uani 1 1 d . . . . .
H24 H 0.4316 0.2037 0.2465 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5350(2) 0.38638(19) 0.3111(2) 0.0626(6) Uani 1 1 d . . . . .
H25 H 0.4588 0.4268 0.2850 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6602(2) 0.46041(18) 0.3725(2) 0.0598(6) Uani 1 1 d . . . . .
H26 H 0.6714 0.5520 0.3884 0.072 Uiso 1 1 calc R U . . .
C27 C 0.7694(2) 0.40066(18) 0.41082(19) 0.0511(5) Uani 1 1 d . . . . .
H27 H 0.8554 0.4514 0.4548 0.061 Uiso 1 1 calc R U . . .
C28 C 0.75497(17) 0.26714(16) 0.38570(14) 0.0344(4) Uani 1 1 d . . . . .
H28 H 0.8312 0.2272 0.4125 0.041 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
O C13 1.2132(18) . ?
N1 C13 1.4017(19) . ?
N1 C21 1.4075(18) . ?
N1 C1 1.4497(18) . ?
N2 C13 1.3677(19) . ?
N2 C17 1.4033(19) . ?
N2 C14 1.4737(19) . ?
N3 C17 1.2734(19) . ?
N3 C18 1.4618(19) . ?
C1 C9 1.395(2) . ?
C1 C2 1.399(2) . ?
C2 C6 1.395(2) . ?
C2 C3 1.521(2) . ?
C3 C5 1.530(2) . ?
C3 C4 1.531(2) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.517(2) . ?
C10 C12 1.521(3) . ?
C10 C11 1.523(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C16 1.515(3) . ?
C14 C15 1.519(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C21 1.510(2) . ?
C18 C20 1.519(2) . ?
C18 C19 1.520(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.345(2) . ?
C22 C23 1.473(2) . ?
C22 H22 0.9500 . ?
C23 C28 1.387(2) . ?
C23 C24 1.390(2) . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(2) . ?
C27 H27 0.9500 . ?
C28 H28 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
C13 N1 C21 110.71(11) . . ?
C13 N1 C1 117.97(12) . . ?
C21 N1 C1 128.98(12) . . ?
C13 N2 C17 112.04(12) . . ?
C13 N2 C14 124.29(13) . . ?
C17 N2 C14 123.33(12) . . ?
C17 N3 C18 125.27(13) . . ?
C9 C1 C2 122.63(13) . . ?
C9 C1 N1 118.80(13) . . ?
C2 C1 N1 118.46(13) . . ?
C6 C2 C1 117.53(14) . . ?
C6 C2 C3 120.48(14) . . ?
C1 C2 C3 121.99(13) . . ?
C2 C3 C5 113.19(13) . . ?
C2 C3 C4 110.52(14) . . ?
C5 C3 C4 110.08(14) . . ?
C2 C3 H3 107.6 . . ?
C5 C3 H3 107.6 . . ?
C4 C3 H3 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 120.88(15) . . ?
C7 C6 H6 119.6 . . ?
C2 C6 H6 119.6 . . ?
C8 C7 C6 120.51(15) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.81(15) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C1 C9 C8 117.63(14) . . ?
C1 C9 C10 122.56(13) . . ?
C8 C9 C10 119.79(14) . . ?
C9 C10 C12 110.87(15) . . ?
C9 C10 C11 112.01(15) . . ?
C12 C10 C11 111.21(17) . . ?
C9 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O C13 N2 127.29(14) . . ?
O C13 N1 125.41(13) . . ?
N2 C13 N1 107.29(12) . . ?
N2 C14 C16 109.95(14) . . ?
N2 C14 C15 111.29(14) . . ?
C16 C14 C15 113.29(17) . . ?
N2 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
C15 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 N2 119.07(13) . . ?
N3 C17 C21 136.09(14) . . ?
N2 C17 C21 104.84(11) . . ?
N3 C18 C20 109.72(13) . . ?
N3 C18 C19 108.01(13) . . ?
C20 C18 C19 110.57(14) . . ?
N3 C18 H18 109.5 . . ?
C20 C18 H18 109.5 . . ?
C19 C18 H18 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 130.02(13) . . ?
C22 C21 C17 125.04(13) . . ?
N1 C21 C17 104.81(11) . . ?
C21 C22 C23 132.82(14) . . ?
C21 C22 H22 113.6 . . ?
C23 C22 H22 113.6 . . ?
C28 C23 C24 117.69(15) . . ?
C28 C23 C22 124.16(15) . . ?
C24 C23 C22 117.91(15) . . ?
C25 C24 C23 121.60(18) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 120.11(19) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.40(17) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.56(18) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.57(17) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1008315'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_k14msh10

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H80 Mg N6 O3'
_chemical_formula_sum            'C60 H80 Mg N6 O3'
_chemical_formula_weight         957.61

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1968(2)
_cell_length_b                   10.6378(2)
_cell_length_c                   25.6421(5)
_cell_angle_alpha                89.1862(9)
_cell_angle_beta                 87.2201(9)
_cell_angle_gamma                87.8363(12)
_cell_volume                     2775.97(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    54775
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.028

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       '401 1.4 degree images with φ and φ scans'
_diffrn_reflns_number            36759
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.538
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             9678
_reflns_number_gt                7176
_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2013 (Sheldrick, 2013)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

_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)+(0.0941P)²+3.5459P] 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         9678
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2229
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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
Mg1 Mg 0.60329(10) 0.91419(10) 0.24676(4) 0.0285(3) Uani 1 1 d . . . . .
O1 O 0.5169(2) 0.8199(2) 0.19418(8) 0.0328(5) Uani 1 1 d . . . . .
O2 O 0.6968(2) 0.9937(2) 0.30111(8) 0.0344(6) Uani 1 1 d . . . . .
O3 O 0.4638(2) 1.0603(2) 0.24356(9) 0.0411(6) Uani 1 1 d . . . . .
N1 N 0.3378(3) 0.7634(3) 0.24802(10) 0.0286(6) Uani 1 1 d . . . . .
N2 N 0.5269(3) 0.7697(3) 0.29735(10) 0.0305(6) Uani 1 1 d . . . . .
N3 N 0.3376(3) 0.7343(2) 0.15883(10) 0.0283(6) Uani 1 1 d . . . . .
N4 N 0.7775(3) 1.1605(2) 0.25103(10) 0.0282(6) Uani 1 1 d . . . . .
N5 N 0.7594(3) 0.9832(3) 0.19713(10) 0.0285(6) Uani 1 1 d . . . . .
N6 N 0.7853(3) 1.1618(2) 0.34098(10) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.4031(3) 0.7739(3) 0.19667(12) 0.0272(7) Uani 1 1 d . . . . .
C2 C 0.4101(3) 0.7326(3) 0.29197(12) 0.0281(7) Uani 1 1 d . . . . .
C3 C 0.3426(3) 0.6559(3) 0.33069(12) 0.0307(7) Uani 1 1 d . . . . .
C4 C 0.2820(3) 0.5951(3) 0.36296(13) 0.0313(7) Uani 1 1 d . . . . .
C5 C 0.2062(3) 0.5203(3) 0.39932(13) 0.0330(8) Uani 1 1 d . . . . .
C6 C 0.1005(4) 0.4556(4) 0.38246(15) 0.0424(9) Uani 1 1 d . . . . .
H6 H 0.0764 0.4647 0.3472 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0305(4) 0.3787(4) 0.41600(19) 0.0557(11) Uani 1 1 d . . . . .
H7 H -0.0414 0.3348 0.4040 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0650(5) 0.3654(4) 0.4672(2) 0.0647(14) Uani 1 1 d . . . . .
H8 H 0.0173 0.3117 0.4905 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1680(5) 0.4297(4) 0.48455(17) 0.0576(12) Uani 1 1 d . . . . .
H9 H 0.1907 0.4202 0.5199 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2397(4) 0.5082(4) 0.45148(14) 0.0436(9) Uani 1 1 d . . . . .
H10 H 0.3104 0.5531 0.4640 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1920(3) 0.7540(3) 0.25390(13) 0.0336(8) Uani 1 1 d . . . . .
H11 H 0.1696 0.7604 0.2922 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1209(4) 0.8657(4) 0.22872(15) 0.0414(9) Uani 1 1 d . . . . .
H12A H 0.1610 0.9437 0.2385 0.062 Uiso 1 1 calc R U . . .
H12B H 0.0281 0.8680 0.2408 0.062 Uiso 1 1 calc R U . . .
H12C H 0.1276 0.8574 0.1907 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1398(4) 0.6292(4) 0.23744(15) 0.0414(9) Uani 1 1 d . . . . .
H13A H 0.1444 0.6244 0.1992 0.062 Uiso 1 1 calc R U . . .
H13B H 0.0483 0.6229 0.2505 0.062 Uiso 1 1 calc R U . . .
H13C H 0.1931 0.5598 0.2520 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5980(4) 0.7153(3) 0.34269(14) 0.0386(9) Uani 1 1 d . . . . .
H14 H 0.5634 0.6302 0.3510 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7433(4) 0.6994(4) 0.32697(18) 0.0501(10) Uani 1 1 d . . . . .
H15A H 0.7538 0.6538 0.2940 0.075 Uiso 1 1 calc R U . . .
H15B H 0.7884 0.6517 0.3542 0.075 Uiso 1 1 calc R U . . .
H15C H 0.7813 0.7823 0.3225 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5738(4) 0.7968(4) 0.39058(15) 0.0514(11) Uani 1 1 d . . . . .
H16A H 0.6087 0.8802 0.3834 0.077 Uiso 1 1 calc R U . . .
H16B H 0.6179 0.7576 0.4201 0.077 Uiso 1 1 calc R U . . .
H16C H 0.4792 0.8052 0.3991 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3987(3) 0.7335(3) 0.10791(12) 0.0272(7) Uani 1 1 d . . . . .
C18 C 0.3565(3) 0.8211(3) 0.07004(13) 0.0325(8) Uani 1 1 d . . . . .
C19 C 0.4057(4) 0.8087(4) 0.01858(13) 0.0414(9) Uani 1 1 d . . . . .
H19 H 0.3770 0.8669 -0.0073 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4956(4) 0.7129(4) 0.00452(14) 0.0451(9) Uani 1 1 d . . . . .
H20 H 0.5278 0.7054 -0.0307 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5381(4) 0.6289(3) 0.04174(14) 0.0385(8) Uani 1 1 d . . . . .
H21 H 0.6000 0.5636 0.0318 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4928(3) 0.6369(3) 0.09358(13) 0.0312(7) Uani 1 1 d . . . . .
C23 C 0.2597(4) 0.9286(3) 0.08376(14) 0.0395(8) Uani 1 1 d . . . . .
H23 H 0.2442 0.9284 0.1226 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1274(4) 0.9115(4) 0.05953(18) 0.0533(11) Uani 1 1 d . . . . .
H24A H 0.1398 0.9111 0.0214 0.080 Uiso 1 1 calc R U . . .
H24B H 0.0662 0.9808 0.0700 0.080 Uiso 1 1 calc R U . . .
H24C H 0.0915 0.8314 0.0716 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3150(4) 1.0557(4) 0.06745(15) 0.0439(9) Uani 1 1 d . . . . .
H25A H 0.4039 1.0612 0.0800 0.066 Uiso 1 1 calc R U . . .
H25B H 0.2584 1.1236 0.0826 0.066 Uiso 1 1 calc R U . . .
H25C H 0.3181 1.0638 0.0293 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5414(4) 0.5430(3) 0.13417(14) 0.0376(8) Uani 1 1 d . . . . .
H26 H 0.5591 0.5917 0.1660 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6696(4) 0.4728(4) 0.11712(17) 0.0527(10) Uani 1 1 d . . . . .
H27A H 0.6535 0.4161 0.0885 0.079 Uiso 1 1 calc R U . . .
H27B H 0.7027 0.4238 0.1467 0.079 Uiso 1 1 calc R U . . .
H27C H 0.7348 0.5336 0.1052 0.079 Uiso 1 1 calc R U . . .
C28 C 0.4373(4) 0.4484(4) 0.15024(16) 0.0479(10) Uani 1 1 d . . . . .
H28A H 0.3561 0.4936 0.1621 0.072 Uiso 1 1 calc R U . . .
H28B H 0.4690 0.3945 0.1786 0.072 Uiso 1 1 calc R U . . .
H28C H 0.4201 0.3964 0.1203 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7507(3) 1.0998(3) 0.30130(12) 0.0257(7) Uani 1 1 d . . . . .
C30 C 0.8027(3) 1.0933(3) 0.20489(12) 0.0280(7) Uani 1 1 d . . . . .
C31 C 0.8829(3) 1.1590(3) 0.16586(13) 0.0306(7) Uani 1 1 d . . . . .
C32 C 0.9437(3) 1.2224(3) 0.13461(13) 0.0307(7) Uani 1 1 d . . . . .
C33 C 1.0148(3) 1.3084(3) 0.10127(13) 0.0314(7) Uani 1 1 d . . . . .
C34 C 1.0424(4) 1.2841(4) 0.04856(14) 0.0405(9) Uani 1 1 d . . . . .
H34 H 1.0124 1.2099 0.0336 0.049 Uiso 1 1 calc R U . . .
C35 C 1.1137(4) 1.3684(4) 0.01805(15) 0.0493(10) Uani 1 1 d . . . . .
H35 H 1.1341 1.3511 -0.0177 0.059 Uiso 1 1 calc R U . . .
C36 C 1.1552(4) 1.4780(4) 0.03953(17) 0.0483(10) Uani 1 1 d . . . . .
H36 H 1.2040 1.5357 0.0185 0.058 Uiso 1 1 calc R U . . .
C37 C 1.1261(4) 1.5032(4) 0.09103(16) 0.0456(9) Uani 1 1 d . . . . .
H37 H 1.1539 1.5787 0.1056 0.055 Uiso 1 1 calc R U . . .
C38 C 1.0567(4) 1.4192(4) 0.12167(15) 0.0413(9) Uani 1 1 d . . . . .
H38 H 1.0372 1.4374 0.1574 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7959(3) 1.2997(3) 0.24850(13) 0.0330(8) Uani 1 1 d . . . . .
H39 H 0.7961 1.3234 0.2106 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6811(4) 1.3738(4) 0.27439(16) 0.0456(9) Uani 1 1 d . . . . .
H40A H 0.5991 1.3328 0.2679 0.068 Uiso 1 1 calc R U . . .
H40B H 0.6777 1.4595 0.2599 0.068 Uiso 1 1 calc R U . . .
H40C H 0.6923 1.3768 0.3121 0.068 Uiso 1 1 calc R U . . .
C41 C 0.9284(4) 1.3371(4) 0.26712(16) 0.0472(10) Uani 1 1 d . . . . .
H41A H 0.9322 1.3198 0.3047 0.071 Uiso 1 1 calc R U . . .
H41B H 0.9395 1.4271 0.2603 0.071 Uiso 1 1 calc R U . . .
H41C H 0.9988 1.2885 0.2483 0.071 Uiso 1 1 calc R U . . .
C42 C 0.8092(3) 0.9192(3) 0.14791(13) 0.0351(8) Uani 1 1 d . . . . .
H42 H 0.8982 0.9508 0.1379 0.042 Uiso 1 1 calc R U . . .
C43 C 0.7190(4) 0.9508(4) 0.10404(14) 0.0460(10) Uani 1 1 d . . . . .
H43A H 0.6308 0.9218 0.1135 0.069 Uiso 1 1 calc R U . . .
H43B H 0.7529 0.9090 0.0721 0.069 Uiso 1 1 calc R U . . .
H43C H 0.7148 1.0420 0.0981 0.069 Uiso 1 1 calc R U . . .
C44 C 0.8226(4) 0.7780(4) 0.15787(16) 0.0436(9) Uani 1 1 d . . . . .
H44A H 0.8775 0.7615 0.1877 0.065 Uiso 1 1 calc R U . . .
H44B H 0.8634 0.7370 0.1268 0.065 Uiso 1 1 calc R U . . .
H44C H 0.7354 0.7445 0.1655 0.065 Uiso 1 1 calc R U . . .
C45 C 0.7633(3) 1.1100(3) 0.39203(12) 0.0292(7) Uani 1 1 d . . . . .
C46 C 0.6574(3) 1.1591(3) 0.42405(13) 0.0339(8) Uani 1 1 d . . . . .
C47 C 0.6458(4) 1.1203(4) 0.47580(14) 0.0446(9) Uani 1 1 d . . . . .
H47 H 0.5745 1.1527 0.4975 0.053 Uiso 1 1 calc R U . . .
C48 C 0.7355(4) 1.0355(4) 0.49659(14) 0.0467(10) Uani 1 1 d . . . . .
H48 H 0.7273 1.0118 0.5324 0.056 Uiso 1 1 calc R U . . .
C49 C 0.8372(4) 0.9855(4) 0.46507(13) 0.0394(9) Uani 1 1 d . . . . .
H49 H 0.8980 0.9263 0.4794 0.047 Uiso 1 1 calc R U . . .
C50 C 0.8525(3) 1.0202(3) 0.41237(13) 0.0308(7) Uani 1 1 d . . . . .
C51 C 0.5570(3) 1.2530(3) 0.40324(14) 0.0376(8) Uani 1 1 d . . . . .
H51 H 0.5690 1.2538 0.3643 0.045 Uiso 1 1 calc R U . . .
C52 C 0.5813(4) 1.3860(4) 0.42181(17) 0.0510(10) Uani 1 1 d . . . . .
H52A H 0.5675 1.3893 0.4599 0.077 Uiso 1 1 calc R U . . .
H52B H 0.5201 1.4461 0.4055 0.077 Uiso 1 1 calc R U . . .
H52C H 0.6718 1.4077 0.4119 0.077 Uiso 1 1 calc R U . . .
C53 C 0.4159(4) 1.2175(4) 0.41697(16) 0.0460(9) Uani 1 1 d . . . . .
H53A H 0.4032 1.1313 0.4057 0.069 Uiso 1 1 calc R U . . .
H53B H 0.3553 1.2755 0.3992 0.069 Uiso 1 1 calc R U . . .
H53C H 0.3986 1.2229 0.4548 0.069 Uiso 1 1 calc R U . . .
C54 C 0.9649(3) 0.9643(3) 0.37816(14) 0.0371(8) Uani 1 1 d . . . . .
H54 H 0.9298 0.9486 0.3432 0.044 Uiso 1 1 calc R U . . .
C55 C 1.0755(4) 1.0558(4) 0.36988(19) 0.0552(11) Uani 1 1 d . . . . .
H55A H 1.0412 1.1340 0.3540 0.083 Uiso 1 1 calc R U . . .
H55B H 1.1450 1.0181 0.3467 0.083 Uiso 1 1 calc R U . . .
H55C H 1.1115 1.0742 0.4036 0.083 Uiso 1 1 calc R U . . .
C56 C 1.0201(4) 0.8374(4) 0.39900(16) 0.0494(10) Uani 1 1 d . . . . .
H56A H 1.0653 0.8511 0.4312 0.074 Uiso 1 1 calc R U . . .
H56B H 1.0822 0.7998 0.3728 0.074 Uiso 1 1 calc R U . . .
H56C H 0.9478 0.7806 0.4063 0.074 Uiso 1 1 calc R U . . .
C57 C 0.4094(5) 1.1123(4) 0.19669(17) 0.0559(11) Uani 1 1 d . . . . .
H57A H 0.3869 1.0442 0.1731 0.067 Uiso 1 1 calc R U . . .
H57B H 0.4733 1.1666 0.1779 0.067 Uiso 1 1 calc R U . . .
C58 C 0.2878(4) 1.1882(4) 0.2140(2) 0.0676(14) Uani 1 1 d . . . . .
H58A H 0.2755 1.2638 0.1916 0.081 Uiso 1 1 calc R U . . .
H58B H 0.2086 1.1373 0.2134 0.081 Uiso 1 1 calc R U . . .
C59 C 0.3148(5) 1.2240(5) 0.2690(2) 0.0684(14) Uani 1 1 d . . . . .
H59A H 0.2320 1.2373 0.2903 0.082 Uiso 1 1 calc R U . . .
H59B H 0.3657 1.3014 0.2693 0.082 Uiso 1 1 calc R U . . .
C60 C 0.3941(4) 1.1115(5) 0.28864(17) 0.0550(11) Uani 1 1 d . . . . .
H60A H 0.4561 1.1376 0.3146 0.066 Uiso 1 1 calc R U . . .
H60B H 0.3355 1.0486 0.3051 0.066 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
Mg1 O2 1.947(2) . ?
Mg1 O1 1.955(2) . ?
Mg1 O3 2.071(3) . ?
Mg1 N5 2.135(3) . ?
Mg1 N2 2.142(3) . ?
O1 C1 1.275(4) . ?
O2 C29 1.274(4) . ?
O3 C60 1.431(5) . ?
O3 C57 1.442(5) . ?
N1 C2 1.404(4) . ?
N1 C1 1.451(4) . ?
N1 C11 1.494(4) . ?
N2 C2 1.283(4) . ?
N2 C14 1.498(4) . ?
N3 C1 1.288(4) . ?
N3 C17 1.419(4) . ?
N4 C30 1.399(4) . ?
N4 C29 1.452(4) . ?
N4 C39 1.500(4) . ?
N5 C30 1.289(4) . ?
N5 C42 1.500(4) . ?
N6 C29 1.291(4) . ?
N6 C45 1.424(4) . ?
C2 C3 1.442(4) . ?
C3 C4 1.204(5) . ?
C4 C5 1.434(5) . ?
C5 C6 1.390(5) . ?
C5 C10 1.399(5) . ?
C6 C7 1.372(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.521(5) . ?
C11 C13 1.522(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.519(6) . ?
C14 C15 1.520(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.407(5) . ?
C17 C22 1.420(5) . ?
C18 C19 1.395(5) . ?
C18 C23 1.516(5) . ?
C19 C20 1.385(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C26 1.520(5) . ?
C23 C25 1.529(5) . ?
C23 C24 1.530(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.528(5) . ?
C26 C27 1.528(5) . ?
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 . ?
C30 C31 1.450(5) . ?
C31 C32 1.204(5) . ?
C32 C33 1.435(5) . ?
C33 C38 1.387(5) . ?
C33 C34 1.393(5) . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.367(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.517(5) . ?
C39 C41 1.523(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.514(5) . ?
C42 C44 1.523(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.407(5) . ?
C45 C46 1.413(5) . ?
C46 C47 1.385(5) . ?
C46 C51 1.514(5) . ?
C47 C48 1.380(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(5) . ?
C49 H49 0.9500 . ?
C50 C54 1.517(5) . ?
C51 C53 1.524(5) . ?
C51 C52 1.531(5) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.522(5) . ?
C54 C56 1.541(5) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.506(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.505(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.513(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 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
O2 Mg1 O1 174.81(12) . . ?
O2 Mg1 O3 93.05(11) . . ?
O1 Mg1 O3 91.79(11) . . ?
O2 Mg1 N5 83.22(10) . . ?
O1 Mg1 N5 97.62(10) . . ?
O3 Mg1 N5 101.90(11) . . ?
O2 Mg1 N2 94.44(10) . . ?
O1 Mg1 N2 82.23(10) . . ?
O3 Mg1 N2 108.50(11) . . ?
N5 Mg1 N2 149.59(12) . . ?
C1 O1 Mg1 129.0(2) . . ?
C29 O2 Mg1 130.3(2) . . ?
C60 O3 C57 110.1(3) . . ?
C60 O3 Mg1 123.6(2) . . ?
C57 O3 Mg1 125.7(2) . . ?
C2 N1 C1 120.6(3) . . ?
C2 N1 C11 117.1(2) . . ?
C1 N1 C11 120.7(3) . . ?
C2 N2 C14 116.5(3) . . ?
C2 N2 Mg1 119.7(2) . . ?
C14 N2 Mg1 123.6(2) . . ?
C1 N3 C17 118.3(3) . . ?
C30 N4 C29 122.9(3) . . ?
C30 N4 C39 117.2(3) . . ?
C29 N4 C39 119.4(3) . . ?
C30 N5 C42 116.4(3) . . ?
C30 N5 Mg1 119.7(2) . . ?
C42 N5 Mg1 123.3(2) . . ?
C29 N6 C45 119.0(3) . . ?
O1 C1 N3 127.9(3) . . ?
O1 C1 N1 117.1(3) . . ?
N3 C1 N1 115.0(3) . . ?
N2 C2 N1 122.8(3) . . ?
N2 C2 C3 122.5(3) . . ?
N1 C2 C3 114.7(3) . . ?
C4 C3 C2 177.4(4) . . ?
C3 C4 C5 177.1(3) . . ?
C6 C5 C10 119.3(3) . . ?
C6 C5 C4 119.9(3) . . ?
C10 C5 C4 120.8(3) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C5 C10 H10 120.6 . . ?
N1 C11 C12 111.8(3) . . ?
N1 C11 C13 115.0(3) . . ?
C12 C11 C13 112.1(3) . . ?
N1 C11 H11 105.7 . . ?
C12 C11 H11 105.7 . . ?
C13 C11 H11 105.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C16 110.8(3) . . ?
N2 C14 C15 108.8(3) . . ?
C16 C14 C15 112.2(3) . . ?
N2 C14 H14 108.3 . . ?
C16 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 119.9(3) . . ?
C18 C17 C22 119.8(3) . . ?
N3 C17 C22 120.0(3) . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 C23 119.3(3) . . ?
C17 C18 C23 121.8(3) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.7(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 118.7(3) . . ?
C21 C22 C26 120.8(3) . . ?
C17 C22 C26 120.5(3) . . ?
C18 C23 C25 111.4(3) . . ?
C18 C23 C24 111.4(3) . . ?
C25 C23 C24 110.5(3) . . ?
C18 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 111.8(3) . . ?
C22 C26 C27 113.5(3) . . ?
C28 C26 C27 109.7(3) . . ?
C22 C26 H26 107.2 . . ?
C28 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
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 . . ?
O2 C29 N6 128.1(3) . . ?
O2 C29 N4 117.1(3) . . ?
N6 C29 N4 114.8(3) . . ?
N5 C30 N4 123.8(3) . . ?
N5 C30 C31 122.4(3) . . ?
N4 C30 C31 113.8(3) . . ?
C32 C31 C30 174.6(4) . . ?
C31 C32 C33 174.0(4) . . ?
C38 C33 C34 118.7(3) . . ?
C38 C33 C32 119.5(3) . . ?
C34 C33 C32 121.7(3) . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 121.1(4) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
N4 C39 C40 112.4(3) . . ?
N4 C39 C41 113.2(3) . . ?
C40 C39 C41 113.0(3) . . ?
N4 C39 H39 105.8 . . ?
C40 C39 H39 105.8 . . ?
C41 C39 H39 105.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C43 110.3(3) . . ?
N5 C42 C44 109.4(3) . . ?
C43 C42 C44 111.8(3) . . ?
N5 C42 H42 108.4 . . ?
C43 C42 H42 108.4 . . ?
C44 C42 H42 108.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 120.0(3) . . ?
C50 C45 N6 120.8(3) . . ?
C46 C45 N6 118.9(3) . . ?
C47 C46 C45 118.9(3) . . ?
C47 C46 C51 119.4(3) . . ?
C45 C46 C51 121.7(3) . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 121.3(3) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C45 118.6(3) . . ?
C49 C50 C54 120.7(3) . . ?
C45 C50 C54 120.7(3) . . ?
C46 C51 C53 112.8(3) . . ?
C46 C51 C52 110.9(3) . . ?
C53 C51 C52 110.8(3) . . ?
C46 C51 H51 107.4 . . ?
C53 C51 H51 107.4 . . ?
C52 C51 H51 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 111.5(3) . . ?
C50 C54 C56 113.3(3) . . ?
C55 C54 C56 109.8(3) . . ?
C50 C54 H54 107.3 . . ?
C55 C54 H54 107.3 . . ?
C56 C54 H54 107.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O3 C57 C58 106.2(4) . . ?
O3 C57 H57A 110.5 . . ?
C58 C57 H57A 110.5 . . ?
O3 C57 H57B 110.5 . . ?
C58 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C59 C58 C57 103.3(4) . . ?
C59 C58 H58A 111.1 . . ?
C57 C58 H58A 111.1 . . ?
C59 C58 H58B 111.1 . . ?
C57 C58 H58B 111.1 . . ?
H58A C58 H58B 109.1 . . ?
C58 C59 C60 103.1(4) . . ?
C58 C59 H59A 111.1 . . ?
C60 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
C60 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
O3 C60 C59 105.6(4) . . ?
O3 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
O3 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?

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
Mg1 O1 C1 N3 165.0(3) . . . . ?
Mg1 O1 C1 N1 -15.5(4) . . . . ?
C17 N3 C1 O1 3.8(5) . . . . ?
C17 N3 C1 N1 -175.7(3) . . . . ?
C2 N1 C1 O1 -36.1(4) . . . . ?
C11 N1 C1 O1 158.8(3) . . . . ?
C2 N1 C1 N3 143.5(3) . . . . ?
C11 N1 C1 N3 -21.6(4) . . . . ?
C14 N2 C2 N1 -172.1(3) . . . . ?
Mg1 N2 C2 N1 13.1(4) . . . . ?
C14 N2 C2 C3 8.0(5) . . . . ?
Mg1 N2 C2 C3 -166.8(2) . . . . ?
C1 N1 C2 N2 34.9(5) . . . . ?
C11 N1 C2 N2 -159.5(3) . . . . ?
C1 N1 C2 C3 -145.1(3) . . . . ?
C11 N1 C2 C3 20.5(4) . . . . ?
C10 C5 C6 C7 -1.1(6) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C9 C10 C5 -0.7(6) . . . . ?
C6 C5 C10 C9 1.4(5) . . . . ?
C4 C5 C10 C9 -176.6(3) . . . . ?
C2 N1 C11 C12 136.9(3) . . . . ?
C1 N1 C11 C12 -57.5(4) . . . . ?
C2 N1 C11 C13 -93.8(3) . . . . ?
C1 N1 C11 C13 71.8(4) . . . . ?
C2 N2 C14 C16 -90.7(4) . . . . ?
Mg1 N2 C14 C16 83.8(3) . . . . ?
C2 N2 C14 C15 145.4(3) . . . . ?
Mg1 N2 C14 C15 -40.0(4) . . . . ?
C1 N3 C17 C18 -108.4(4) . . . . ?
C1 N3 C17 C22 78.0(4) . . . . ?
N3 C17 C18 C19 -171.9(3) . . . . ?
C22 C17 C18 C19 1.8(5) . . . . ?
N3 C17 C18 C23 8.5(5) . . . . ?
C22 C17 C18 C23 -177.9(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C23 C18 C19 C20 179.1(3) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C17 1.0(5) . . . . ?
C20 C21 C22 C26 -179.8(3) . . . . ?
C18 C17 C22 C21 -1.9(5) . . . . ?
N3 C17 C22 C21 171.7(3) . . . . ?
C18 C17 C22 C26 178.9(3) . . . . ?
N3 C17 C22 C26 -7.5(4) . . . . ?
C19 C18 C23 C25 -55.2(4) . . . . ?
C17 C18 C23 C25 124.5(3) . . . . ?
C19 C18 C23 C24 68.8(4) . . . . ?
C17 C18 C23 C24 -111.6(4) . . . . ?
C21 C22 C26 C28 -106.0(4) . . . . ?
C17 C22 C26 C28 73.2(4) . . . . ?
C21 C22 C26 C27 18.7(5) . . . . ?
C17 C22 C26 C27 -162.1(3) . . . . ?
Mg1 O2 C29 N6 162.8(3) . . . . ?
Mg1 O2 C29 N4 -17.2(4) . . . . ?
C45 N6 C29 O2 0.2(5) . . . . ?
C45 N6 C29 N4 -179.9(3) . . . . ?
C30 N4 C29 O2 -28.9(4) . . . . ?
C39 N4 C29 O2 158.9(3) . . . . ?
C30 N4 C29 N6 151.2(3) . . . . ?
C39 N4 C29 N6 -21.0(4) . . . . ?
C42 N5 C30 N4 -173.0(3) . . . . ?
Mg1 N5 C30 N4 16.2(4) . . . . ?
C42 N5 C30 C31 7.0(4) . . . . ?
Mg1 N5 C30 C31 -163.8(2) . . . . ?
C29 N4 C30 N5 26.8(5) . . . . ?
C39 N4 C30 N5 -160.9(3) . . . . ?
C29 N4 C30 C31 -153.2(3) . . . . ?
C39 N4 C30 C31 19.1(4) . . . . ?
C38 C33 C34 C35 1.8(5) . . . . ?
C32 C33 C34 C35 -178.7(3) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C36 C37 C38 C33 -0.2(6) . . . . ?
C34 C33 C38 C37 -1.1(5) . . . . ?
C32 C33 C38 C37 179.4(3) . . . . ?
C30 N4 C39 C40 132.7(3) . . . . ?
C29 N4 C39 C40 -54.7(4) . . . . ?
C30 N4 C39 C41 -97.7(3) . . . . ?
C29 N4 C39 C41 74.9(4) . . . . ?
C30 N5 C42 C43 -90.8(3) . . . . ?
Mg1 N5 C42 C43 79.7(3) . . . . ?
C30 N5 C42 C44 145.8(3) . . . . ?
Mg1 N5 C42 C44 -43.7(4) . . . . ?
C29 N6 C45 C50 82.6(4) . . . . ?
C29 N6 C45 C46 -103.6(4) . . . . ?
C50 C45 C46 C47 2.0(5) . . . . ?
N6 C45 C46 C47 -171.9(3) . . . . ?
C50 C45 C46 C51 -178.2(3) . . . . ?
N6 C45 C46 C51 8.0(5) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C51 C46 C47 C48 -179.5(4) . . . . ?
C46 C47 C48 C49 -1.8(6) . . . . ?
C47 C48 C49 C50 0.9(6) . . . . ?
C48 C49 C50 C45 1.4(5) . . . . ?
C48 C49 C50 C54 180.0(3) . . . . ?
C46 C45 C50 C49 -2.8(5) . . . . ?
N6 C45 C50 C49 170.9(3) . . . . ?
C46 C45 C50 C54 178.6(3) . . . . ?
N6 C45 C50 C54 -7.7(5) . . . . ?
C47 C46 C51 C53 -48.8(5) . . . . ?
C45 C46 C51 C53 131.3(3) . . . . ?
C47 C46 C51 C52 76.1(4) . . . . ?
C45 C46 C51 C52 -103.8(4) . . . . ?
C49 C50 C54 C55 -101.8(4) . . . . ?
C45 C50 C54 C55 76.7(4) . . . . ?
C49 C50 C54 C56 22.7(5) . . . . ?
C45 C50 C54 C56 -158.8(3) . . . . ?
C60 O3 C57 C58 -7.3(4) . . . . ?
Mg1 O3 C57 C58 164.3(2) . . . . ?
O3 C57 C58 C59 25.8(4) . . . . ?
C57 C58 C59 C60 -33.7(4) . . . . ?
C57 O3 C60 C59 -14.3(4) . . . . ?
Mg1 O3 C60 C59 173.9(3) . . . . ?
C58 C59 C60 O3 29.9(4) . . . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1008316'
