# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_k13msh4
_database_code_depnum_ccdc_archive 'CCDC 1018705'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H31 B2 N O4'
_chemical_formula_sum            'C15 H31 B2 N O4'
_chemical_formula_weight         311.03

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'
B B 0.0013 0.0007 '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                   6.30720(10)
_cell_length_b                   12.4643(3)
_cell_length_c                   12.5184(3)
_cell_angle_alpha                101.1406(10)
_cell_angle_beta                 100.1735(10)
_cell_angle_gamma                103.8021(12)
_cell_volume                     911.73(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15419
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.028


_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.978
_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       '301 2.0 degree images with φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16086
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.23
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3190
_reflns_number_gt                2742
_reflns_threshold_expression     >2sigma(I)

_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  
;
 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          
;
 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)+(0.0402P)²+0.5195P] 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         3190
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
N1 N 0.2788(3) 0.29405(13) 0.16854(12) 0.0275(4) Uani 1 1 d . . .
O1 O 0.3688(2) 0.33423(11) 0.37320(9) 0.0294(3) Uani 1 1 d . . .
O2 O 0.4828(2) 0.18874(10) 0.27950(9) 0.0243(3) Uani 1 1 d . . .
O3 O 0.1882(2) 0.26890(11) -0.03453(10) 0.0296(3) Uani 1 1 d . . .
O4 O 0.3864(2) 0.15399(10) 0.03331(9) 0.0230(3) Uani 1 1 d . . .
B1 B 0.3734(3) 0.27064(17) 0.27045(16) 0.0239(4) Uani 1 1 d . . .
B2 B 0.2832(3) 0.23760(17) 0.05837(16) 0.0230(4) Uani 1 1 d . . .
C1 C 0.1856(3) 0.39438(16) 0.17749(15) 0.0311(4) Uani 1 1 d . . .
H1A H 0.2679 0.4517 0.2483 0.037 Uiso 1 1 calc R . .
H1B H 0.2102 0.4298 0.1148 0.037 Uiso 1 1 calc R . .
C2 C -0.0588(3) 0.36264(18) 0.17497(19) 0.0409(5) Uani 1 1 d . . .
H2A H -0.0846 0.3279 0.2380 0.049 Uiso 1 1 calc R . .
H2B H -0.1423 0.3057 0.1042 0.049 Uiso 1 1 calc R . .
C3 C -0.1456(4) 0.46834(19) 0.1841(2) 0.0487(6) Uani 1 1 d . . .
H3A H -0.3082 0.4454 0.1771 0.073 Uiso 1 1 calc R . .
H3B H -0.1124 0.5051 0.1241 0.073 Uiso 1 1 calc R . .
H3C H -0.0715 0.5220 0.2569 0.073 Uiso 1 1 calc R . .
C4 C 0.5254(3) 0.30773(15) 0.45717(14) 0.0269(4) Uani 1 1 d . . .
C5 C 0.7487(4) 0.39849(17) 0.48044(17) 0.0392(5) Uani 1 1 d . . .
H5A H 0.8034 0.3953 0.4117 0.059 Uiso 1 1 calc R . .
H5B H 0.8583 0.3847 0.5384 0.059 Uiso 1 1 calc R . .
H5C H 0.7282 0.4739 0.5063 0.059 Uiso 1 1 calc R . .
C6 C 0.4378(4) 0.31272(18) 0.56293(15) 0.0363(5) Uani 1 1 d . . .
H6A H 0.2834 0.2633 0.5447 0.054 Uiso 1 1 calc R . .
H6B H 0.4404 0.3913 0.5952 0.054 Uiso 1 1 calc R . .
H6C H 0.5330 0.2867 0.6172 0.054 Uiso 1 1 calc R . .
C7 C 0.5313(3) 0.18694(15) 0.39704(13) 0.0237(4) Uani 1 1 d . . .
C8 C 0.7567(3) 0.16274(17) 0.42563(16) 0.0325(4) Uani 1 1 d . . .
H8A H 0.7454 0.0855 0.3844 0.049 Uiso 1 1 calc R . .
H8B H 0.7995 0.1691 0.5063 0.049 Uiso 1 1 calc R . .
H8C H 0.8707 0.2180 0.4047 0.049 Uiso 1 1 calc R . .
C9 C 0.3464(3) 0.09130(16) 0.41190(16) 0.0309(4) Uani 1 1 d . . .
H9A H 0.3415 0.0191 0.3623 0.046 Uiso 1 1 calc R . .
H9B H 0.2016 0.1075 0.3931 0.046 Uiso 1 1 calc R . .
H9C H 0.3769 0.0857 0.4898 0.046 Uiso 1 1 calc R . .
C10 C 0.2782(3) 0.22019(15) -0.12550(14) 0.0251(4) Uani 1 1 d . . .
C11 C 0.4853(3) 0.31159(16) -0.12734(16) 0.0351(5) Uani 1 1 d . . .
H11A H 0.5970 0.3295 -0.0565 0.053 Uiso 1 1 calc R . .
H11B H 0.4433 0.3805 -0.1372 0.053 Uiso 1 1 calc R . .
H11C H 0.5491 0.2837 -0.1895 0.053 Uiso 1 1 calc R . .
C12 C 0.1023(3) 0.19112(18) -0.23467(15) 0.0335(5) Uani 1 1 d . . .
H12A H -0.0394 0.1432 -0.2273 0.050 Uiso 1 1 calc R . .
H12B H 0.1537 0.1499 -0.2953 0.050 Uiso 1 1 calc R . .
H12C H 0.0792 0.2615 -0.2519 0.050 Uiso 1 1 calc R . .
C13 C 0.3339(3) 0.11544(15) -0.08914(13) 0.0231(4) Uani 1 1 d . . .
C14 C 0.5367(3) 0.08782(16) -0.12436(15) 0.0301(4) Uani 1 1 d . . .
H14A H 0.5535 0.0176 -0.1043 0.045 Uiso 1 1 calc R . .
H14B H 0.6717 0.1506 -0.0860 0.045 Uiso 1 1 calc R . .
H14C H 0.5160 0.0774 -0.2055 0.045 Uiso 1 1 calc R . .
C15 C 0.1353(3) 0.00919(16) -0.12349(15) 0.0306(4) Uani 1 1 d . . .
H15A H 0.1728 -0.0486 -0.0865 0.046 Uiso 1 1 calc R . .
H15B H 0.1000 -0.0208 -0.2049 0.046 Uiso 1 1 calc R . .
H15C H 0.0048 0.0284 -0.1013 0.046 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
N1 B1 1.423(2) . ?
N1 B2 1.430(2) . ?
N1 C1 1.497(2) . ?
O1 B1 1.384(2) . ?
O1 C4 1.454(2) . ?
O2 B1 1.373(2) . ?
O2 C7 1.4547(19) . ?
O3 B2 1.380(2) . ?
O3 C10 1.454(2) . ?
O4 B2 1.371(2) . ?
O4 C13 1.4663(19) . ?
C1 C2 1.490(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.535(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.518(3) . ?
C4 C5 1.522(3) . ?
C4 C7 1.560(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.519(2) . ?
C7 C9 1.521(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.520(2) . ?
C10 C11 1.522(3) . ?
C10 C13 1.558(2) . ?
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 1.516(2) . ?
C13 C15 1.519(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 B2 126.15(15) . . ?
B1 N1 C1 117.15(14) . . ?
B2 N1 C1 116.41(14) . . ?
B1 O1 C4 106.59(13) . . ?
B1 O2 C7 107.01(13) . . ?
B2 O3 C10 106.02(13) . . ?
B2 O4 C13 106.73(12) . . ?
O2 B1 O1 112.96(15) . . ?
O2 B1 N1 125.62(16) . . ?
O1 B1 N1 121.39(16) . . ?
O4 B2 O3 113.41(15) . . ?
O4 B2 N1 125.55(15) . . ?
O3 B2 N1 120.97(16) . . ?
C2 C1 N1 112.55(16) . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C3 110.38(18) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C6 108.77(15) . . ?
O1 C4 C5 106.95(15) . . ?
C6 C4 C5 109.93(15) . . ?
O1 C4 C7 102.29(12) . . ?
C6 C4 C7 114.91(15) . . ?
C5 C4 C7 113.33(15) . . ?
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 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 C8 108.36(14) . . ?
O2 C7 C9 107.28(13) . . ?
C8 C7 C9 110.03(15) . . ?
O2 C7 C4 102.64(13) . . ?
C8 C7 C4 114.90(15) . . ?
C9 C7 C4 113.01(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 C12 108.73(14) . . ?
O3 C10 C11 106.38(14) . . ?
C12 C10 C11 110.39(15) . . ?
O3 C10 C13 102.57(12) . . ?
C12 C10 C13 114.79(15) . . ?
C11 C10 C13 113.26(15) . . ?
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 . . ?
O4 C13 C14 108.75(13) . . ?
O4 C13 C15 107.39(13) . . ?
C14 C13 C15 110.26(15) . . ?
O4 C13 C10 101.93(12) . . ?
C14 C13 C10 114.23(14) . . ?
C15 C13 C10 113.64(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.037
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k13msh41
_database_code_depnum_ccdc_archive 'CCDC 1018706'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H49 Mg N3 O'
_chemical_formula_weight         576.10

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   12.7410(2)
_cell_length_b                   12.9480(2)
_cell_length_c                   20.7600(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.575(1)
_cell_angle_gamma                90.00
_cell_volume                     3421.33(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    56494
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.083
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  0.989
_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  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58058
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7818
_reflns_number_gt                5788
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'

_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. 

Asymmetric unit comprise half of a dimer.
;

_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)+(0.0322P)²+2.6904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7818
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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
Mg1 Mg 0.47430(5) 0.48497(5) 0.42672(3) 0.02074(15) Uani 1 1 d . . .
O1 O 0.08235(18) 0.09381(18) 0.50542(9) 0.0803(8) Uani 1 1 d . . .
N1 N 0.36615(12) 0.55330(12) 0.36068(7) 0.0231(3) Uani 1 1 d . . .
N2 N 0.52864(12) 0.39005(12) 0.35371(7) 0.0249(3) Uani 1 1 d . . .
N3 N 0.42241(12) 0.42691(12) 0.51456(7) 0.0226(3) Uani 1 1 d . . .
C1 C 0.23949(17) 0.54887(18) 0.26622(10) 0.0362(5) Uani 1 1 d . . .
H1A H 0.1736 0.5197 0.2808 0.054 Uiso 1 1 calc R . .
H1B H 0.2477 0.5307 0.2209 0.054 Uiso 1 1 calc R . .
H1C H 0.2380 0.6242 0.2707 0.054 Uiso 1 1 calc R . .
C2 C 0.33126(14) 0.50533(15) 0.30698(9) 0.0259(4) Uani 1 1 d . . .
C3 C 0.37433(16) 0.41400(16) 0.28334(9) 0.0289(4) Uani 1 1 d . . .
H3 H 0.3338 0.3810 0.2498 0.035 Uiso 1 1 calc R . .
C4 C 0.46846(16) 0.36437(15) 0.30199(9) 0.0275(4) Uani 1 1 d . . .
C5 C 0.49950(19) 0.27619(18) 0.25818(10) 0.0400(5) Uani 1 1 d . . .
H5A H 0.5758 0.2768 0.2539 0.060 Uiso 1 1 calc R . .
H5B H 0.4642 0.2847 0.2156 0.060 Uiso 1 1 calc R . .
H5C H 0.4785 0.2103 0.2769 0.060 Uiso 1 1 calc R . .
C6 C 0.63085(15) 0.34237(16) 0.36078(9) 0.0280(4) Uani 1 1 d . . .
C7 C 0.71797(16) 0.39610(17) 0.33775(10) 0.0325(5) Uani 1 1 d . . .
C8 C 0.70393(16) 0.49960(17) 0.30388(10) 0.0350(5) Uani 1 1 d . . .
H8 H 0.6411 0.5337 0.3217 0.042 Uiso 1 1 calc R . .
C9 C 0.6813(2) 0.4855(2) 0.23102(11) 0.0502(6) Uani 1 1 d . . .
H9A H 0.7390 0.4471 0.2126 0.075 Uiso 1 1 calc R . .
H9B H 0.6749 0.5534 0.2103 0.075 Uiso 1 1 calc R . .
H9C H 0.6155 0.4471 0.2237 0.075 Uiso 1 1 calc R . .
C10 C 0.79719(19) 0.5729(2) 0.31531(14) 0.0528(7) Uani 1 1 d . . .
H10A H 0.8139 0.5788 0.3617 0.079 Uiso 1 1 calc R . .
H10B H 0.7791 0.6411 0.2977 0.079 Uiso 1 1 calc R . .
H10C H 0.8583 0.5456 0.2939 0.079 Uiso 1 1 calc R . .
C11 C 0.81666(18) 0.3500(2) 0.34510(11) 0.0423(6) Uani 1 1 d . . .
H11 H 0.8759 0.3842 0.3289 0.051 Uiso 1 1 calc R . .
C12 C 0.8300(2) 0.2560(2) 0.37543(12) 0.0474(6) Uani 1 1 d . . .
H12 H 0.8980 0.2263 0.3803 0.057 Uiso 1 1 calc R . .
C13 C 0.7447(2) 0.20484(19) 0.39872(11) 0.0444(6) Uani 1 1 d . . .
H13 H 0.7550 0.1407 0.4203 0.053 Uiso 1 1 calc R . .
C14 C 0.64317(18) 0.24562(16) 0.39110(10) 0.0344(5) Uani 1 1 d . . .
C15 C 0.5497(2) 0.18536(17) 0.41449(11) 0.0398(5) Uani 1 1 d . . .
H15 H 0.4841 0.2228 0.4000 0.048 Uiso 1 1 calc R . .
C16 C 0.5441(3) 0.0756(2) 0.38660(15) 0.0692(9) Uani 1 1 d . . .
H16A H 0.6053 0.0360 0.4028 0.104 Uiso 1 1 calc R . .
H16B H 0.5438 0.0791 0.3394 0.104 Uiso 1 1 calc R . .
H16C H 0.4797 0.0418 0.3998 0.104 Uiso 1 1 calc R . .
C17 C 0.5526(2) 0.1786(2) 0.48762(12) 0.0507(6) Uani 1 1 d . . .
H17A H 0.6124 0.1360 0.5026 0.076 Uiso 1 1 calc R . .
H17B H 0.4872 0.1473 0.5014 0.076 Uiso 1 1 calc R . .
H17C H 0.5600 0.2480 0.5060 0.076 Uiso 1 1 calc R . .
C18 C 0.32256(14) 0.65389(15) 0.37270(9) 0.0252(4) Uani 1 1 d . . .
C19 C 0.37949(15) 0.74119(15) 0.35316(9) 0.0281(4) Uani 1 1 d . . .
C20 C 0.48470(16) 0.72817(16) 0.32225(10) 0.0311(4) Uani 1 1 d . . .
H20 H 0.5182 0.6646 0.3412 0.037 Uiso 1 1 calc R . .
C21 C 0.56095(18) 0.81714(18) 0.33553(12) 0.0427(6) Uani 1 1 d . . .
H21A H 0.5356 0.8788 0.3123 0.064 Uiso 1 1 calc R . .
H21B H 0.6305 0.7983 0.3209 0.064 Uiso 1 1 calc R . .
H21C H 0.5658 0.8315 0.3819 0.064 Uiso 1 1 calc R . .
C22 C 0.4714(2) 0.7107(2) 0.24943(11) 0.0473(6) Uani 1 1 d . . .
H22A H 0.4299 0.6480 0.2410 0.071 Uiso 1 1 calc R . .
H22B H 0.5406 0.7028 0.2313 0.071 Uiso 1 1 calc R . .
H22C H 0.4351 0.7700 0.2293 0.071 Uiso 1 1 calc R . .
C23 C 0.33575(18) 0.83863(17) 0.36221(11) 0.0367(5) Uani 1 1 d . . .
H23 H 0.3716 0.8981 0.3480 0.044 Uiso 1 1 calc R . .
C24 C 0.24116(19) 0.85019(18) 0.39154(12) 0.0432(6) Uani 1 1 d . . .
H24 H 0.2126 0.9172 0.3974 0.052 Uiso 1 1 calc R . .
C25 C 0.18796(17) 0.76373(19) 0.41238(11) 0.0403(5) Uani 1 1 d . . .
H25 H 0.1240 0.7725 0.4335 0.048 Uiso 1 1 calc R . .
C26 C 0.22644(15) 0.66440(17) 0.40294(10) 0.0307(4) Uani 1 1 d . . .
C27 C 0.16540(16) 0.57106(19) 0.42429(11) 0.0373(5) Uani 1 1 d . . .
H27 H 0.2006 0.5079 0.4078 0.045 Uiso 1 1 calc R . .
C28 C 0.05071(19) 0.5716(3) 0.39672(14) 0.0598(8) Uani 1 1 d . . .
H28A H 0.0171 0.5057 0.4065 0.090 Uiso 1 1 calc R . .
H28B H 0.0501 0.5813 0.3499 0.090 Uiso 1 1 calc R . .
H28C H 0.0122 0.6282 0.4163 0.090 Uiso 1 1 calc R . .
C29 C 0.1662(2) 0.5638(2) 0.49760(11) 0.0466(6) Uani 1 1 d . . .
H29A H 0.2388 0.5671 0.5152 0.070 Uiso 1 1 calc R . .
H29B H 0.1344 0.4983 0.5101 0.070 Uiso 1 1 calc R . .
H29C H 0.1259 0.6214 0.5146 0.070 Uiso 1 1 calc R . .
C30 C 0.35422(15) 0.36305(15) 0.53182(9) 0.0266(4) Uani 1 1 d . . .
H30 H 0.3470 0.3563 0.5770 0.032 Uiso 1 1 calc R . .
C31 C 0.28358(15) 0.29676(15) 0.48994(10) 0.0284(4) Uani 1 1 d . . .
C32 C 0.28398(16) 0.30080(17) 0.42322(10) 0.0331(5) Uani 1 1 d . . .
H32 H 0.3294 0.3476 0.4029 0.040 Uiso 1 1 calc R . .
C33 C 0.21852(19) 0.23696(19) 0.38619(11) 0.0419(6) Uani 1 1 d . . .
H33 H 0.2194 0.2401 0.3405 0.050 Uiso 1 1 calc R . .
C34 C 0.1521(2) 0.1689(2) 0.41490(12) 0.0492(7) Uani 1 1 d . . .
H34 H 0.1072 0.1254 0.3892 0.059 Uiso 1 1 calc R . .
C35 C 0.15114(19) 0.1641(2) 0.48178(12) 0.0468(6) Uani 1 1 d . . .
C36 C 0.21690(17) 0.22729(18) 0.51921(11) 0.0367(5) Uani 1 1 d . . .
H36 H 0.2166 0.2233 0.5649 0.044 Uiso 1 1 calc R . .
C37 C 0.0859(2) 0.0778(3) 0.57329(13) 0.0667(9) Uani 1 1 d . . .
H37A H 0.1562 0.0544 0.5876 0.100 Uiso 1 1 calc R . .
H37B H 0.0340 0.0253 0.5840 0.100 Uiso 1 1 calc R . .
H37C H 0.0697 0.1427 0.5950 0.100 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
Mg1 N3 2.0918(16) 3_666 ?
Mg1 N2 2.0931(17) . ?
Mg1 N1 2.0957(16) . ?
Mg1 N3 2.1062(16) . ?
O1 C35 1.369(3) . ?
O1 C37 1.423(3) . ?
N1 C2 1.335(2) . ?
N1 C18 1.442(2) . ?
N2 C4 1.333(2) . ?
N2 C6 1.443(2) . ?
N3 C30 1.263(2) . ?
N3 Mg1 2.0918(16) 3_666 ?
C1 C2 1.521(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.402(3) . ?
C3 C4 1.400(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.523(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C14 1.408(3) . ?
C6 C7 1.411(3) . ?
C7 C11 1.394(3) . ?
C7 C8 1.520(3) . ?
C8 C10 1.531(3) . ?
C8 C9 1.538(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.522(3) . ?
C15 C17 1.520(3) . ?
C15 C16 1.535(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C26 1.408(3) . ?
C18 C19 1.412(3) . ?
C19 C23 1.395(3) . ?
C19 C20 1.521(3) . ?
C20 C21 1.524(3) . ?
C20 C22 1.530(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.514(3) . ?
C27 C29 1.524(3) . ?
C27 C28 1.545(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.494(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Mg1 N2 121.49(7) 3_666 . ?
N3 Mg1 N1 121.93(7) 3_666 . ?
N2 Mg1 N1 90.19(6) . . ?
N3 Mg1 N3 84.48(6) 3_666 . ?
N2 Mg1 N3 122.98(7) . . ?
N1 Mg1 N3 119.63(6) . . ?
C35 O1 C37 117.35(19) . . ?
C2 N1 C18 116.65(16) . . ?
C2 N1 Mg1 122.30(13) . . ?
C18 N1 Mg1 121.00(12) . . ?
C4 N2 C6 117.32(16) . . ?
C4 N2 Mg1 122.19(13) . . ?
C6 N2 Mg1 120.27(12) . . ?
C30 N3 Mg1 127.93(13) . 3_666 ?
C30 N3 Mg1 136.56(13) . . ?
Mg1 N3 Mg1 95.51(6) 3_666 . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.35(17) . . ?
N1 C2 C1 120.74(18) . . ?
C3 C2 C1 114.91(17) . . ?
C4 C3 C2 129.38(18) . . ?
C4 C3 H3 115.3 . . ?
C2 C3 H3 115.3 . . ?
N2 C4 C3 124.25(18) . . ?
N2 C4 C5 120.84(18) . . ?
C3 C4 C5 114.91(18) . . ?
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 . . ?
C14 C6 C7 121.09(19) . . ?
C14 C6 N2 120.55(18) . . ?
C7 C6 N2 118.34(18) . . ?
C11 C7 C6 118.1(2) . . ?
C11 C7 C8 121.0(2) . . ?
C6 C7 C8 120.87(18) . . ?
C7 C8 C10 113.60(19) . . ?
C7 C8 C9 111.31(19) . . ?
C10 C8 C9 109.64(19) . . ?
C7 C8 H8 107.3 . . ?
C10 C8 H8 107.3 . . ?
C9 C8 H8 107.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
C7 C11 H11 119.3 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C6 118.1(2) . . ?
C13 C14 C15 120.2(2) . . ?
C6 C14 C15 121.72(19) . . ?
C17 C15 C14 111.4(2) . . ?
C17 C15 C16 108.8(2) . . ?
C14 C15 C16 112.2(2) . . ?
C17 C15 H15 108.1 . . ?
C14 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C18 C19 121.27(18) . . ?
C26 C18 N1 120.93(17) . . ?
C19 C18 N1 117.80(16) . . ?
C23 C19 C18 118.14(19) . . ?
C23 C19 C20 121.45(18) . . ?
C18 C19 C20 120.40(17) . . ?
C19 C20 C21 113.99(18) . . ?
C19 C20 C22 111.86(18) . . ?
C21 C20 C22 109.40(18) . . ?
C19 C20 H20 107.1 . . ?
C21 C20 H20 107.1 . . ?
C22 C20 H20 107.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C19 C23 H23 119.4 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C18 118.1(2) . . ?
C25 C26 C27 120.46(19) . . ?
C18 C26 C27 121.46(19) . . ?
C26 C27 C29 111.17(19) . . ?
C26 C27 C28 112.2(2) . . ?
C29 C27 C28 109.50(19) . . ?
C26 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 127.97(18) . . ?
N3 C30 H30 116.0 . . ?
C31 C30 H30 116.0 . . ?
C32 C31 C36 119.28(19) . . ?
C32 C31 C30 122.04(18) . . ?
C36 C31 C30 118.67(18) . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.6(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
O1 C35 C36 124.9(2) . . ?
O1 C35 C34 115.0(2) . . ?
C36 C35 C34 120.1(2) . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Mg1 N1 C2 152.30(13) 3_666 . . . ?
N2 Mg1 N1 C2 24.16(15) . . . . ?
N3 Mg1 N1 C2 -104.75(15) . . . . ?
N3 Mg1 N1 C18 -30.17(16) 3_666 . . . ?
N2 Mg1 N1 C18 -158.31(14) . . . . ?
N3 Mg1 N1 C18 72.79(15) . . . . ?
N3 Mg1 N2 C4 -154.45(14) 3_666 . . . ?
N1 Mg1 N2 C4 -25.97(16) . . . . ?
N3 Mg1 N2 C4 100.29(16) . . . . ?
N3 Mg1 N2 C6 31.11(17) 3_666 . . . ?
N1 Mg1 N2 C6 159.60(14) . . . . ?
N3 Mg1 N2 C6 -74.14(16) . . . . ?
N3 Mg1 N3 C30 179.4(2) 3_666 . . . ?
N2 Mg1 N3 C30 -56.3(2) . . . . ?
N1 Mg1 N3 C30 55.6(2) . . . . ?
N3 Mg1 N3 Mg1 0.0 3_666 . . 3_666 ?
N2 Mg1 N3 Mg1 124.26(7) . . . 3_666 ?
N1 Mg1 N3 Mg1 -123.81(7) . . . 3_666 ?
C18 N1 C2 C3 171.29(17) . . . . ?
Mg1 N1 C2 C3 -11.1(3) . . . . ?
C18 N1 C2 C1 -8.2(3) . . . . ?
Mg1 N1 C2 C1 169.39(14) . . . . ?
N1 C2 C3 C4 -12.0(3) . . . . ?
C1 C2 C3 C4 167.6(2) . . . . ?
C6 N2 C4 C3 -170.59(19) . . . . ?
Mg1 N2 C4 C3 14.8(3) . . . . ?
C6 N2 C4 C5 9.3(3) . . . . ?
Mg1 N2 C4 C5 -165.26(15) . . . . ?
C2 C3 C4 N2 9.8(3) . . . . ?
C2 C3 C4 C5 -170.1(2) . . . . ?
C4 N2 C6 C14 -86.5(2) . . . . ?
Mg1 N2 C6 C14 88.2(2) . . . . ?
C4 N2 C6 C7 94.8(2) . . . . ?
Mg1 N2 C6 C7 -90.55(19) . . . . ?
C14 C6 C7 C11 0.8(3) . . . . ?
N2 C6 C7 C11 179.55(18) . . . . ?
C14 C6 C7 C8 178.80(18) . . . . ?
N2 C6 C7 C8 -2.5(3) . . . . ?
C11 C7 C8 C10 -34.4(3) . . . . ?
C6 C7 C8 C10 147.6(2) . . . . ?
C11 C7 C8 C9 89.9(2) . . . . ?
C6 C7 C8 C9 -88.0(2) . . . . ?
C6 C7 C11 C12 -1.7(3) . . . . ?
C8 C7 C11 C12 -179.6(2) . . . . ?
C7 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C12 C13 C14 C6 -2.1(3) . . . . ?
C12 C13 C14 C15 177.2(2) . . . . ?
C7 C6 C14 C13 1.0(3) . . . . ?
N2 C6 C14 C13 -177.69(18) . . . . ?
C7 C6 C14 C15 -178.25(19) . . . . ?
N2 C6 C14 C15 3.0(3) . . . . ?
C13 C14 C15 C17 68.2(3) . . . . ?
C6 C14 C15 C17 -112.6(2) . . . . ?
C13 C14 C15 C16 -54.0(3) . . . . ?
C6 C14 C15 C16 125.2(2) . . . . ?
C2 N1 C18 C26 84.2(2) . . . . ?
Mg1 N1 C18 C26 -93.42(19) . . . . ?
C2 N1 C18 C19 -95.8(2) . . . . ?
Mg1 N1 C18 C19 86.56(19) . . . . ?
C26 C18 C19 C23 -2.6(3) . . . . ?
N1 C18 C19 C23 177.41(17) . . . . ?
C26 C18 C19 C20 178.29(18) . . . . ?
N1 C18 C19 C20 -1.7(3) . . . . ?
C23 C19 C20 C21 31.5(3) . . . . ?
C18 C19 C20 C21 -149.45(19) . . . . ?
C23 C19 C20 C22 -93.3(2) . . . . ?
C18 C19 C20 C22 85.8(2) . . . . ?
C18 C19 C23 C24 2.3(3) . . . . ?
C20 C19 C23 C24 -178.6(2) . . . . ?
C19 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 -1.7(3) . . . . ?
C24 C25 C26 C18 1.3(3) . . . . ?
C24 C25 C26 C27 -178.2(2) . . . . ?
C19 C18 C26 C25 0.8(3) . . . . ?
N1 C18 C26 C25 -179.17(18) . . . . ?
C19 C18 C26 C27 -179.67(18) . . . . ?
N1 C18 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C29 -69.6(3) . . . . ?
C18 C26 C27 C29 110.9(2) . . . . ?
C25 C26 C27 C28 53.4(3) . . . . ?
C18 C26 C27 C28 -126.1(2) . . . . ?
Mg1 N3 C30 C31 -177.14(15) 3_666 . . . ?
Mg1 N3 C30 C31 3.6(3) . . . . ?
N3 C30 C31 C32 -1.7(3) . . . . ?
N3 C30 C31 C36 176.9(2) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C30 C31 C32 C33 179.0(2) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C37 O1 C35 C36 -6.2(4) . . . . ?
C37 O1 C35 C34 173.6(3) . . . . ?
C33 C34 C35 O1 -180.0(3) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
O1 C35 C36 C31 -179.6(3) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
C30 C31 C36 C35 -179.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.052

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

data_k13msh46
_database_code_depnum_ccdc_archive 'CCDC 1018707'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H98 Mg2 N6 O2'
_chemical_formula_weight         1152.20

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   22.7470(2)
_cell_length_b                   13.2640(1)
_cell_length_c                   24.9170(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.512(1)
_cell_angle_gamma                90.00
_cell_volume                     6784.83(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    160844
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    0.084
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.984
_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  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            113992
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         27.48
_reflns_number_total             15492
_reflns_number_gt                9958
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0501P)²+3.3829P] 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         15492
_refine_ls_number_parameters     779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Mg1 Mg -0.03995(3) 0.62308(4) 0.24797(3) 0.02466(14) Uani 1 1 d . . .
Mg2 Mg 0.04976(3) 0.44031(4) 0.26144(3) 0.02470(14) Uani 1 1 d . . .
O1 O 0.02145(8) 0.99263(11) 0.07024(7) 0.0473(4) Uani 1 1 d . . .
O2 O -0.01383(8) 0.06523(11) 0.43241(7) 0.0438(4) Uani 1 1 d . . .
N1 N -0.13405(7) 0.67127(11) 0.19007(7) 0.0269(3) Uani 1 1 d . . .
N2 N -0.02493(7) 0.75381(11) 0.29858(7) 0.0270(3) Uani 1 1 d . . .
N3 N 0.03255(7) 0.58253(11) 0.22138(7) 0.0267(3) Uani 1 1 d . . .
N4 N -0.02344(7) 0.48053(11) 0.28733(7) 0.0279(3) Uani 1 1 d . . .
N5 N 0.03373(7) 0.30885(11) 0.21058(7) 0.0275(3) Uani 1 1 d . . .
N6 N 0.14357(7) 0.39210(11) 0.32033(7) 0.0267(3) Uani 1 1 d . . .
C1 C -0.03817(11) 0.93753(15) 0.30960(10) 0.0436(5) Uani 1 1 d . . .
H1A H -0.0394 0.9293 0.3482 0.065 Uiso 1 1 calc R . .
H1B H -0.0688 0.9905 0.2869 0.065 Uiso 1 1 calc R . .
H1C H 0.0060 0.9564 0.3158 0.065 Uiso 1 1 calc R . .
C2 C -0.05720(9) 0.83884(14) 0.27533(9) 0.0310(4) Uani 1 1 d . . .
C3 C -0.11089(9) 0.84556(14) 0.21972(9) 0.0311(4) Uani 1 1 d . . .
H3 H -0.1231 0.9121 0.2051 0.037 Uiso 1 1 calc R . .
C4 C -0.14914(9) 0.76916(14) 0.18258(8) 0.0287(4) Uani 1 1 d . . .
C5 C -0.21258(10) 0.80401(16) 0.13185(9) 0.0384(5) Uani 1 1 d . . .
H5A H -0.2111 0.7906 0.0938 0.058 Uiso 1 1 calc R . .
H5B H -0.2182 0.8765 0.1357 0.058 Uiso 1 1 calc R . .
H5C H -0.2492 0.7674 0.1335 0.058 Uiso 1 1 calc R . .
C6 C -0.18404(9) 0.60288(14) 0.15263(9) 0.0313(4) Uani 1 1 d . . .
C7 C -0.19171(10) 0.58213(16) 0.09465(9) 0.0373(5) Uani 1 1 d . . .
C8 C -0.14580(10) 0.62718(16) 0.07121(9) 0.0390(5) Uani 1 1 d . . .
H8 H -0.1226 0.6849 0.0977 0.047 Uiso 1 1 calc R . .
C9 C -0.09492(11) 0.55061(18) 0.07490(11) 0.0503(6) Uani 1 1 d . . .
H9A H -0.0726 0.5254 0.1157 0.075 Uiso 1 1 calc R . .
H9B H -0.0632 0.5825 0.0634 0.075 Uiso 1 1 calc R . .
H9C H -0.1160 0.4944 0.0479 0.075 Uiso 1 1 calc R . .
C10 C -0.18074(13) 0.6682(2) 0.00765(11) 0.0623(7) Uani 1 1 d . . .
H10A H -0.1491 0.7017 -0.0033 0.094 Uiso 1 1 calc R . .
H10B H -0.2142 0.7167 0.0055 0.094 Uiso 1 1 calc R . .
H10C H -0.2013 0.6124 -0.0199 0.094 Uiso 1 1 calc R . .
C11 C -0.24161(11) 0.51721(18) 0.05948(11) 0.0504(6) Uani 1 1 d . . .
H11 H -0.2473 0.5016 0.0203 0.061 Uiso 1 1 calc R . .
C12 C -0.28287(12) 0.4753(2) 0.08087(13) 0.0598(7) Uani 1 1 d . . .
H12 H -0.3169 0.4317 0.0561 0.072 Uiso 1 1 calc R . .
C13 C -0.27528(10) 0.49583(18) 0.13738(12) 0.0512(6) Uani 1 1 d . . .
H13 H -0.3044 0.4666 0.1512 0.061 Uiso 1 1 calc R . .
C14 C -0.22553(9) 0.55890(16) 0.17501(10) 0.0374(5) Uani 1 1 d . . .
C15 C -0.21562(10) 0.57930(16) 0.23826(10) 0.0403(5) Uani 1 1 d . . .
H15 H -0.1677 0.5875 0.2629 0.048 Uiso 1 1 calc R . .
C16 C -0.23813(12) 0.4921(2) 0.26559(12) 0.0571(7) Uani 1 1 d . . .
H16A H -0.2857 0.4870 0.2457 0.086 Uiso 1 1 calc R . .
H16B H -0.2241 0.5049 0.3081 0.086 Uiso 1 1 calc R . .
H16C H -0.2189 0.4289 0.2604 0.086 Uiso 1 1 calc R . .
C17 C -0.24807(12) 0.6772(2) 0.24412(12) 0.0548(6) Uani 1 1 d . . .
H17A H -0.2286 0.7344 0.2328 0.082 Uiso 1 1 calc R . .
H17B H -0.2415 0.6854 0.2854 0.082 Uiso 1 1 calc R . .
H17C H -0.2948 0.6743 0.2179 0.082 Uiso 1 1 calc R . .
C18 C 0.02322(9) 0.75823(14) 0.35978(9) 0.0303(4) Uani 1 1 d . . .
C19 C 0.08725(10) 0.79148(15) 0.37429(9) 0.0349(5) Uani 1 1 d . . .
C20 C 0.11036(10) 0.81924(16) 0.32732(10) 0.0381(5) Uani 1 1 d . . .
H20 H 0.0719 0.8171 0.2876 0.046 Uiso 1 1 calc R . .
C21 C 0.16010(11) 0.74326(17) 0.32687(11) 0.0443(5) Uani 1 1 d . . .
H21A H 0.1998 0.7482 0.3642 0.066 Uiso 1 1 calc R . .
H21B H 0.1706 0.7575 0.2934 0.066 Uiso 1 1 calc R . .
H21C H 0.1421 0.6751 0.3228 0.066 Uiso 1 1 calc R . .
C22 C 0.13978(13) 0.92581(17) 0.33624(13) 0.0568(7) Uani 1 1 d . . .
H22A H 0.1797 0.9281 0.3735 0.085 Uiso 1 1 calc R . .
H22B H 0.1083 0.9747 0.3380 0.085 Uiso 1 1 calc R . .
H22C H 0.1501 0.9425 0.3029 0.085 Uiso 1 1 calc R . .
C23 C 0.13114(11) 0.79747(16) 0.43412(10) 0.0419(5) Uani 1 1 d . . .
H23 H 0.1743 0.8200 0.4444 0.050 Uiso 1 1 calc R . .
C24 C 0.11341(11) 0.77142(18) 0.47866(10) 0.0458(6) Uani 1 1 d . . .
H24 H 0.1437 0.7774 0.5192 0.055 Uiso 1 1 calc R . .
C25 C 0.05100(11) 0.73645(16) 0.46374(9) 0.0404(5) Uani 1 1 d . . .
H25 H 0.0391 0.7175 0.4945 0.048 Uiso 1 1 calc R . .
C26 C 0.00542(10) 0.72843(15) 0.40506(9) 0.0340(5) Uani 1 1 d . . .
C27 C -0.06307(10) 0.69130(17) 0.39072(10) 0.0413(5) Uani 1 1 d . . .
H27 H -0.0837 0.6711 0.3479 0.050 Uiso 1 1 calc R . .
C28 C -0.06370(13) 0.5991(2) 0.42711(12) 0.0592(7) Uani 1 1 d . . .
H28A H -0.0475 0.6180 0.4691 0.089 Uiso 1 1 calc R . .
H28B H -0.0357 0.5466 0.4229 0.089 Uiso 1 1 calc R . .
H28C H -0.1083 0.5735 0.4127 0.089 Uiso 1 1 calc R . .
C29 C -0.10457(14) 0.7748(2) 0.39857(17) 0.0785(9) Uani 1 1 d . . .
H29A H -0.0851 0.7973 0.4401 0.118 Uiso 1 1 calc R . .
H29B H -0.1486 0.7492 0.3881 0.118 Uiso 1 1 calc R . .
H29C H -0.1068 0.8316 0.3726 0.118 Uiso 1 1 calc R . .
C30 C 0.06145(9) 0.62214(14) 0.19284(9) 0.0304(4) Uani 1 1 d . . .
H30 H 0.0958 0.5834 0.1913 0.036 Uiso 1 1 calc R . .
C31 C 0.04874(9) 0.72093(14) 0.16150(8) 0.0298(4) Uani 1 1 d . . .
C32 C 0.08895(10) 0.75212(16) 0.13554(10) 0.0383(5) Uani 1 1 d . . .
H32 H 0.1239 0.7100 0.1383 0.046 Uiso 1 1 calc R . .
C33 C 0.07915(11) 0.84284(17) 0.10589(10) 0.0416(5) Uani 1 1 d . . .
H33 H 0.1078 0.8633 0.0892 0.050 Uiso 1 1 calc R . .
C34 C 0.02743(10) 0.90430(15) 0.10036(9) 0.0354(5) Uani 1 1 d . . .
C35 C -0.01309(10) 0.87468(16) 0.12601(9) 0.0384(5) Uani 1 1 d . . .
H35 H -0.0485 0.9163 0.1227 0.046 Uiso 1 1 calc R . .
C36 C -0.00174(10) 0.78400(15) 0.15659(9) 0.0341(5) Uani 1 1 d . . .
H36 H -0.0293 0.7648 0.1746 0.041 Uiso 1 1 calc R . .
C37 C -0.03964(12) 1.04368(17) 0.04893(10) 0.0501(6) Uani 1 1 d . . .
H37A H -0.0744 0.9983 0.0232 0.075 Uiso 1 1 calc R . .
H37B H -0.0384 1.1034 0.0262 0.075 Uiso 1 1 calc R . .
H37C H -0.0481 1.0644 0.0827 0.075 Uiso 1 1 calc R . .
C38 C -0.05494(9) 0.43778(15) 0.31203(9) 0.0324(4) Uani 1 1 d . . .
H38 H -0.0913 0.4740 0.3114 0.039 Uiso 1 1 calc R . .
C39 C -0.04242(9) 0.33803(14) 0.34196(9) 0.0304(4) Uani 1 1 d . . .
C40 C -0.08834(10) 0.29717(16) 0.35907(9) 0.0353(5) Uani 1 1 d . . .
H40 H -0.1273 0.3334 0.3509 0.042 Uiso 1 1 calc R . .
C41 C -0.07832(10) 0.20495(16) 0.38771(9) 0.0364(5) Uani 1 1 d . . .
H41 H -0.1109 0.1772 0.3976 0.044 Uiso 1 1 calc R . .
C42 C -0.02073(10) 0.15360(14) 0.40181(9) 0.0331(4) Uani 1 1 d . . .
C43 C 0.02529(10) 0.19178(15) 0.38455(10) 0.0376(5) Uani 1 1 d . . .
H43 H 0.0645 0.1558 0.3932 0.045 Uiso 1 1 calc R . .
C44 C 0.01352(10) 0.28291(15) 0.35452(10) 0.0369(5) Uani 1 1 d . . .
H44 H 0.0448 0.3082 0.3422 0.044 Uiso 1 1 calc R . .
C45 C 0.04927(12) 0.02135(18) 0.45849(10) 0.0501(6) Uani 1 1 d . . .
H45A H 0.0605 -0.0037 0.4271 0.075 Uiso 1 1 calc R . .
H45B H 0.0497 -0.0347 0.4843 0.075 Uiso 1 1 calc R . .
H45C H 0.0812 0.0722 0.4821 0.075 Uiso 1 1 calc R . .
C46 C 0.04579(11) 0.12474(15) 0.20147(10) 0.0417(5) Uani 1 1 d . . .
H46A H 0.0027 0.1049 0.1979 0.063 Uiso 1 1 calc R . .
H46B H 0.0777 0.0727 0.2234 0.063 Uiso 1 1 calc R . .
H46C H 0.0441 0.1325 0.1617 0.063 Uiso 1 1 calc R . .
C47 C 0.06554(9) 0.22387(14) 0.23459(9) 0.0294(4) Uani 1 1 d . . .
C48 C 0.11978(9) 0.21774(14) 0.29005(9) 0.0295(4) Uani 1 1 d . . .
H48 H 0.1318 0.1512 0.3049 0.035 Uiso 1 1 calc R . .
C49 C 0.15887(9) 0.29394(14) 0.32689(8) 0.0275(4) Uani 1 1 d . . .
C50 C 0.22303(9) 0.25813(16) 0.37614(10) 0.0375(5) Uani 1 1 d . . .
H50A H 0.2592 0.2949 0.3737 0.056 Uiso 1 1 calc R . .
H50B H 0.2282 0.1858 0.3715 0.056 Uiso 1 1 calc R . .
H50C H 0.2230 0.2707 0.4149 0.056 Uiso 1 1 calc R . .
C51 C 0.19508(9) 0.45931(14) 0.35721(9) 0.0305(4) Uani 1 1 d . . .
C52 C 0.23491(9) 0.50240(14) 0.33273(10) 0.0343(5) Uani 1 1 d . . .
C53 C 0.22211(10) 0.48347(16) 0.26868(10) 0.0392(5) Uani 1 1 d . . .
H53 H 0.1740 0.4741 0.2457 0.047 Uiso 1 1 calc R . .
C54 C 0.25452(13) 0.38678(19) 0.26078(12) 0.0547(6) Uani 1 1 d . . .
H54A H 0.3016 0.3905 0.2854 0.082 Uiso 1 1 calc R . .
H54B H 0.2460 0.3795 0.2189 0.082 Uiso 1 1 calc R . .
H54C H 0.2366 0.3285 0.2729 0.082 Uiso 1 1 calc R . .
C55 C 0.24142(12) 0.57147(19) 0.23979(12) 0.0541(7) Uani 1 1 d . . .
H55A H 0.2224 0.6341 0.2462 0.081 Uiso 1 1 calc R . .
H55B H 0.2252 0.5591 0.1970 0.081 Uiso 1 1 calc R . .
H55C H 0.2890 0.5776 0.2577 0.081 Uiso 1 1 calc R . .
C56 C 0.28761(10) 0.56077(16) 0.36956(12) 0.0466(6) Uani 1 1 d . . .
H56 H 0.3160 0.5881 0.3544 0.056 Uiso 1 1 calc R . .
C57 C 0.29944(12) 0.57979(18) 0.42752(12) 0.0544(7) Uani 1 1 d . . .
H57 H 0.3356 0.6202 0.4519 0.065 Uiso 1 1 calc R . .
C58 C 0.25917(12) 0.54052(17) 0.45021(11) 0.0494(6) Uani 1 1 d . . .
H58 H 0.2672 0.5557 0.4900 0.059 Uiso 1 1 calc R . .
C59 C 0.20662(10) 0.47876(15) 0.41625(9) 0.0365(5) Uani 1 1 d . . .
C60 C 0.16369(11) 0.43366(17) 0.44286(10) 0.0407(5) Uani 1 1 d . . .
H60 H 0.1415 0.3734 0.4184 0.049 Uiso 1 1 calc R . .
C61 C 0.20130(14) 0.3982(3) 0.50703(12) 0.0708(8) Uani 1 1 d . . .
H61A H 0.2168 0.4569 0.5333 0.106 Uiso 1 1 calc R . .
H61B H 0.2386 0.3573 0.5104 0.106 Uiso 1 1 calc R . .
H61C H 0.1726 0.3577 0.5186 0.106 Uiso 1 1 calc R . .
C62 C 0.11109(12) 0.5078(2) 0.43873(13) 0.0585(7) Uani 1 1 d . . .
H62A H 0.1312 0.5665 0.4638 0.088 Uiso 1 1 calc R . .
H62B H 0.0813 0.4752 0.4523 0.088 Uiso 1 1 calc R . .
H62C H 0.0868 0.5296 0.3974 0.088 Uiso 1 1 calc R . .
C63 C -0.01421(9) 0.30370(14) 0.14937(8) 0.0291(4) Uani 1 1 d . . .
C64 C 0.00442(10) 0.33281(15) 0.10436(9) 0.0338(5) Uani 1 1 d . . .
C65 C 0.07314(10) 0.36870(17) 0.11946(10) 0.0395(5) Uani 1 1 d . . .
H65 H 0.0920 0.3945 0.1612 0.047 Uiso 1 1 calc R . .
C66 C 0.07576(12) 0.45466(19) 0.07977(11) 0.0501(6) Uani 1 1 d . . .
H66A H 0.1205 0.4801 0.0948 0.075 Uiso 1 1 calc R . .
H66B H 0.0468 0.5092 0.0800 0.075 Uiso 1 1 calc R . .
H66C H 0.0617 0.4299 0.0390 0.075 Uiso 1 1 calc R . .
C67 C 0.11555(14) 0.2812(2) 0.11753(15) 0.0699(8) Uani 1 1 d . . .
H67A H 0.1197 0.2318 0.1482 0.105 Uiso 1 1 calc R . .
H67B H 0.1588 0.3064 0.1248 0.105 Uiso 1 1 calc R . .
H67C H 0.0954 0.2490 0.0783 0.105 Uiso 1 1 calc R . .
C68 C -0.04128(11) 0.32446(16) 0.04500(9) 0.0404(5) Uani 1 1 d . . .
H68 H -0.0290 0.3421 0.0143 0.049 Uiso 1 1 calc R . .
C69 C -0.10368(11) 0.29121(16) 0.03021(10) 0.0442(5) Uani 1 1 d . . .
H69 H -0.1339 0.2852 -0.0104 0.053 Uiso 1 1 calc R . .
C70 C -0.12209(11) 0.26668(16) 0.07460(10) 0.0423(5) Uani 1 1 d . . .
H70 H -0.1657 0.2461 0.0640 0.051 Uiso 1 1 calc R . .
C71 C -0.07823(10) 0.27132(14) 0.13489(9) 0.0335(4) Uani 1 1 d . . .
C72 C -0.10126(10) 0.24311(16) 0.18160(10) 0.0377(5) Uani 1 1 d . . .
H72 H -0.0631 0.2464 0.2215 0.045 Uiso 1 1 calc R . .
C73 C -0.12987(13) 0.13639(17) 0.17306(12) 0.0534(6) Uani 1 1 d . . .
H73A H -0.1694 0.1331 0.1355 0.080 Uiso 1 1 calc R . .
H73B H -0.1406 0.1199 0.2061 0.080 Uiso 1 1 calc R . .
H73C H -0.0978 0.0879 0.1720 0.080 Uiso 1 1 calc R . .
C74 C -0.15254(11) 0.31839(18) 0.18106(11) 0.0470(6) Uani 1 1 d . . .
H74A H -0.1357 0.3871 0.1839 0.071 Uiso 1 1 calc R . .
H74B H -0.1625 0.3051 0.2150 0.071 Uiso 1 1 calc R . .
H74C H -0.1923 0.3111 0.1440 0.071 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
Mg1 N2 2.0840(16) . ?
Mg1 N4 2.0882(16) . ?
Mg1 N3 2.0951(16) . ?
Mg1 N1 2.1003(16) . ?
Mg2 N3 2.0909(16) . ?
Mg2 N5 2.0933(16) . ?
Mg2 N4 2.0974(16) . ?
Mg2 N6 2.1019(16) . ?
O1 C34 1.366(2) . ?
O1 C37 1.427(3) . ?
O2 C42 1.370(2) . ?
O2 C45 1.420(3) . ?
N1 C4 1.335(2) . ?
N1 C6 1.440(2) . ?
N2 C2 1.334(2) . ?
N2 C18 1.446(2) . ?
N3 C30 1.271(2) . ?
N4 C38 1.262(2) . ?
N5 C47 1.334(2) . ?
N5 C63 1.445(2) . ?
N6 C49 1.339(2) . ?
N6 C51 1.444(2) . ?
C1 C2 1.521(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.401(3) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.524(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.406(3) . ?
C6 C14 1.413(3) . ?
C7 C11 1.393(3) . ?
C7 C8 1.521(3) . ?
C8 C9 1.513(3) . ?
C8 C10 1.533(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.517(3) . ?
C15 C17 1.531(3) . ?
C15 C16 1.537(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C26 1.409(3) . ?
C18 C19 1.412(3) . ?
C19 C23 1.394(3) . ?
C19 C20 1.520(3) . ?
C20 C21 1.519(3) . ?
C20 C22 1.539(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.522(3) . ?
C27 C29 1.521(3) . ?
C27 C28 1.526(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.489(3) . ?
C30 H30 0.9500 . ?
C31 C36 1.383(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.485(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.382(3) . ?
C39 C40 1.396(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(3) . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.514(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.404(3) . ?
C48 C49 1.397(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.523(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C59 1.402(3) . ?
C51 C52 1.413(3) . ?
C52 C56 1.390(3) . ?
C52 C53 1.515(3) . ?
C53 C55 1.532(3) . ?
C53 C54 1.534(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.374(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.370(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.520(3) . ?
C60 C62 1.518(3) . ?
C60 C61 1.527(3) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C71 1.408(3) . ?
C63 C64 1.413(3) . ?
C64 C68 1.399(3) . ?
C64 C65 1.518(3) . ?
C65 C67 1.524(3) . ?
C65 C66 1.527(3) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.376(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.402(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.515(3) . ?
C72 C74 1.531(3) . ?
C72 C73 1.534(3) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N4 121.31(7) . . ?
N2 Mg1 N3 117.31(6) . . ?
N4 Mg1 N3 84.80(6) . . ?
N2 Mg1 N1 90.88(6) . . ?
N4 Mg1 N1 121.47(7) . . ?
N3 Mg1 N1 124.69(7) . . ?
N3 Mg2 N5 120.96(7) . . ?
N3 Mg2 N4 84.67(6) . . ?
N5 Mg2 N4 116.34(7) . . ?
N3 Mg2 N6 122.19(6) . . ?
N5 Mg2 N6 91.66(6) . . ?
N4 Mg2 N6 124.37(7) . . ?
C34 O1 C37 117.51(17) . . ?
C42 O2 C45 117.13(17) . . ?
C4 N1 C6 116.00(15) . . ?
C4 N1 Mg1 121.09(13) . . ?
C6 N1 Mg1 122.70(12) . . ?
C2 N2 C18 116.68(16) . . ?
C2 N2 Mg1 121.63(13) . . ?
C18 N2 Mg1 121.62(11) . . ?
C30 N3 Mg2 127.18(13) . . ?
C30 N3 Mg1 137.55(13) . . ?
Mg2 N3 Mg1 95.26(6) . . ?
C38 N4 Mg1 127.64(13) . . ?
C38 N4 Mg2 136.74(14) . . ?
Mg1 N4 Mg2 95.27(6) . . ?
C47 N5 C63 116.78(15) . . ?
C47 N5 Mg2 120.86(13) . . ?
C63 N5 Mg2 122.28(11) . . ?
C49 N6 C51 115.19(15) . . ?
C49 N6 Mg2 120.87(12) . . ?
C51 N6 Mg2 123.92(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 124.45(18) . . ?
N2 C2 C1 120.89(18) . . ?
C3 C2 C1 114.64(17) . . ?
C4 C3 C2 129.71(18) . . ?
C4 C3 H3 115.1 . . ?
C2 C3 H3 115.1 . . ?
N1 C4 C3 124.35(17) . . ?
N1 C4 C5 120.35(17) . . ?
C3 C4 C5 115.28(17) . . ?
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 C14 121.11(19) . . ?
C7 C6 N1 120.20(17) . . ?
C14 C6 N1 118.68(18) . . ?
C11 C7 C6 118.3(2) . . ?
C11 C7 C8 120.6(2) . . ?
C6 C7 C8 121.05(18) . . ?
C9 C8 C7 110.29(18) . . ?
C9 C8 C10 110.09(19) . . ?
C7 C8 C10 113.56(19) . . ?
C9 C8 H8 107.6 . . ?
C7 C8 H8 107.6 . . ?
C10 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C7 C11 H11 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C6 118.0(2) . . ?
C13 C14 C15 121.3(2) . . ?
C6 C14 C15 120.72(18) . . ?
C14 C15 C17 112.84(18) . . ?
C14 C15 C16 113.4(2) . . ?
C17 C15 C16 109.24(19) . . ?
C14 C15 H15 107.0 . . ?
C17 C15 H15 107.0 . . ?
C16 C15 H15 107.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C18 C19 120.20(18) . . ?
C26 C18 N2 118.98(17) . . ?
C19 C18 N2 120.81(17) . . ?
C23 C19 C18 118.44(19) . . ?
C23 C19 C20 118.92(19) . . ?
C18 C19 C20 122.63(18) . . ?
C21 C20 C19 110.52(17) . . ?
C21 C20 C22 109.37(18) . . ?
C19 C20 C22 112.60(19) . . ?
C21 C20 H20 108.1 . . ?
C19 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 121.6(2) . . ?
C24 C23 H23 119.2 . . ?
C19 C23 H23 119.2 . . ?
C23 C24 C25 119.3(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C18 118.75(19) . . ?
C25 C26 C27 119.85(19) . . ?
C18 C26 C27 121.37(18) . . ?
C29 C27 C26 111.3(2) . . ?
C29 C27 C28 110.0(2) . . ?
C26 C27 C28 112.98(19) . . ?
C29 C27 H27 107.4 . . ?
C26 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 128.81(17) . . ?
N3 C30 H30 115.6 . . ?
C31 C30 H30 115.6 . . ?
C36 C31 C32 117.78(18) . . ?
C36 C31 C30 123.04(17) . . ?
C32 C31 C30 119.18(17) . . ?
C33 C32 C31 121.44(19) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.00(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
O1 C34 C35 124.61(19) . . ?
O1 C34 C33 115.95(18) . . ?
C35 C34 C33 119.42(18) . . ?
C34 C35 C36 119.72(19) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 121.61(18) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 128.23(18) . . ?
N4 C38 H38 115.9 . . ?
C39 C38 H38 115.9 . . ?
C44 C39 C40 117.55(18) . . ?
C44 C39 C38 122.95(17) . . ?
C40 C39 C38 119.49(17) . . ?
C41 C40 C39 121.43(19) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 119.63(18) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
O2 C42 C41 115.62(18) . . ?
O2 C42 C43 124.33(19) . . ?
C41 C42 C43 120.05(18) . . ?
C44 C43 C42 119.32(19) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C39 C44 C43 121.93(18) . . ?
C39 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
O2 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 C48 124.59(17) . . ?
N5 C47 C46 120.87(17) . . ?
C48 C47 C46 114.52(16) . . ?
C49 C48 C47 130.23(17) . . ?
C49 C48 H48 114.9 . . ?
C47 C48 H48 114.9 . . ?
N6 C49 C48 124.39(17) . . ?
N6 C49 C50 120.66(17) . . ?
C48 C49 C50 114.94(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C59 C51 C52 120.89(18) . . ?
C59 C51 N6 121.01(17) . . ?
C52 C51 N6 118.07(18) . . ?
C56 C52 C51 118.1(2) . . ?
C56 C52 C53 120.52(19) . . ?
C51 C52 C53 121.32(18) . . ?
C52 C53 C55 113.89(19) . . ?
C52 C53 C54 112.89(19) . . ?
C55 C53 C54 109.01(18) . . ?
C52 C53 H53 106.9 . . ?
C55 C53 H53 106.9 . . ?
C54 C53 H53 106.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C52 121.3(2) . . ?
C57 C56 H56 119.4 . . ?
C52 C56 H56 119.4 . . ?
C58 C57 C56 120.1(2) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 121.6(2) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C51 118.0(2) . . ?
C58 C59 C60 120.7(2) . . ?
C51 C59 C60 121.35(18) . . ?
C62 C60 C59 110.56(19) . . ?
C62 C60 C61 109.9(2) . . ?
C59 C60 C61 113.75(19) . . ?
C62 C60 H60 107.5 . . ?
C59 C60 H60 107.5 . . ?
C61 C60 H60 107.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C71 C63 C64 120.71(18) . . ?
C71 C63 N5 120.80(17) . . ?
C64 C63 N5 118.49(17) . . ?
C68 C64 C63 118.53(19) . . ?
C68 C64 C65 120.25(19) . . ?
C63 C64 C65 121.19(18) . . ?
C64 C65 C67 110.6(2) . . ?
C64 C65 C66 113.38(18) . . ?
C67 C65 C66 110.29(18) . . ?
C64 C65 H65 107.4 . . ?
C67 C65 H65 107.4 . . ?
C66 C65 H65 107.4 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C64 121.3(2) . . ?
C69 C68 H68 119.4 . . ?
C64 C68 H68 119.4 . . ?
C68 C69 C70 119.7(2) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C71 121.8(2) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 H70 119.1 . . ?
C70 C71 C63 117.92(19) . . ?
C70 C71 C72 119.37(18) . . ?
C63 C71 C72 122.70(18) . . ?
C71 C72 C74 110.27(17) . . ?
C71 C72 C73 112.81(19) . . ?
C74 C72 C73 108.94(18) . . ?
C71 C72 H72 108.2 . . ?
C74 C72 H72 108.2 . . ?
C73 C72 H72 108.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Mg1 N1 C4 26.37(14) . . . . ?
N4 Mg1 N1 C4 154.59(13) . . . . ?
N3 Mg1 N1 C4 -98.29(15) . . . . ?
N2 Mg1 N1 C6 -159.09(14) . . . . ?
N4 Mg1 N1 C6 -30.87(17) . . . . ?
N3 Mg1 N1 C6 76.25(16) . . . . ?
N4 Mg1 N2 C2 -153.46(14) . . . . ?
N3 Mg1 N2 C2 105.32(15) . . . . ?
N1 Mg1 N2 C2 -25.11(15) . . . . ?
N4 Mg1 N2 C18 29.60(16) . . . . ?
N3 Mg1 N2 C18 -71.62(15) . . . . ?
N1 Mg1 N2 C18 157.95(14) . . . . ?
N5 Mg2 N3 C30 -63.20(18) . . . . ?
N4 Mg2 N3 C30 179.17(17) . . . . ?
N6 Mg2 N3 C30 51.49(19) . . . . ?
N5 Mg2 N3 Mg1 118.13(7) . . . . ?
N4 Mg2 N3 Mg1 0.50(6) . . . . ?
N6 Mg2 N3 Mg1 -127.18(7) . . . . ?
N2 Mg1 N3 C30 -56.2(2) . . . . ?
N4 Mg1 N3 C30 -178.9(2) . . . . ?
N1 Mg1 N3 C30 56.0(2) . . . . ?
N2 Mg1 N3 Mg2 122.20(7) . . . . ?
N4 Mg1 N3 Mg2 -0.50(6) . . . . ?
N1 Mg1 N3 Mg2 -125.57(7) . . . . ?
N2 Mg1 N4 C38 67.49(19) . . . . ?
N3 Mg1 N4 C38 -173.58(18) . . . . ?
N1 Mg1 N4 C38 -45.7(2) . . . . ?
N2 Mg1 N4 Mg2 -118.44(7) . . . . ?
N3 Mg1 N4 Mg2 0.50(6) . . . . ?
N1 Mg1 N4 Mg2 128.40(7) . . . . ?
N3 Mg2 N4 C38 172.7(2) . . . . ?
N5 Mg2 N4 C38 50.6(2) . . . . ?
N6 Mg2 N4 C38 -61.6(2) . . . . ?
N3 Mg2 N4 Mg1 -0.50(6) . . . . ?
N5 Mg2 N4 Mg1 -122.53(7) . . . . ?
N6 Mg2 N4 Mg1 125.27(7) . . . . ?
N3 Mg2 N5 C47 154.89(13) . . . . ?
N4 Mg2 N5 C47 -104.96(14) . . . . ?
N6 Mg2 N5 C47 25.18(14) . . . . ?
N3 Mg2 N5 C63 -28.50(16) . . . . ?
N4 Mg2 N5 C63 71.65(15) . . . . ?
N6 Mg2 N5 C63 -158.22(14) . . . . ?
N3 Mg2 N6 C49 -153.01(13) . . . . ?
N5 Mg2 N6 C49 -24.22(14) . . . . ?
N4 Mg2 N6 C49 99.67(15) . . . . ?
N3 Mg2 N6 C51 28.57(17) . . . . ?
N5 Mg2 N6 C51 157.36(14) . . . . ?
N4 Mg2 N6 C51 -78.75(16) . . . . ?
C18 N2 C2 C3 -171.46(17) . . . . ?
Mg1 N2 C2 C3 11.5(3) . . . . ?
C18 N2 C2 C1 7.0(3) . . . . ?
Mg1 N2 C2 C1 -170.12(15) . . . . ?
N2 C2 C3 C4 13.1(3) . . . . ?
C1 C2 C3 C4 -165.5(2) . . . . ?
C6 N1 C4 C3 171.03(18) . . . . ?
Mg1 N1 C4 C3 -14.1(2) . . . . ?
C6 N1 C4 C5 -7.3(2) . . . . ?
Mg1 N1 C4 C5 167.64(13) . . . . ?
C2 C3 C4 N1 -11.4(3) . . . . ?
C2 C3 C4 C5 166.98(19) . . . . ?
C4 N1 C6 C7 83.8(2) . . . . ?
Mg1 N1 C6 C7 -91.03(19) . . . . ?
C4 N1 C6 C14 -95.2(2) . . . . ?
Mg1 N1 C6 C14 90.03(19) . . . . ?
C14 C6 C7 C11 0.3(3) . . . . ?
N1 C6 C7 C11 -178.63(18) . . . . ?
C14 C6 C7 C8 -178.25(18) . . . . ?
N1 C6 C7 C8 2.8(3) . . . . ?
C11 C7 C8 C9 -78.7(2) . . . . ?
C6 C7 C8 C9 99.8(2) . . . . ?
C11 C7 C8 C10 45.4(3) . . . . ?
C6 C7 C8 C10 -136.1(2) . . . . ?
C6 C7 C11 C12 0.7(3) . . . . ?
C8 C7 C11 C12 179.2(2) . . . . ?
C7 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C6 1.4(3) . . . . ?
C12 C13 C14 C15 -178.1(2) . . . . ?
C7 C6 C14 C13 -1.3(3) . . . . ?
N1 C6 C14 C13 177.61(18) . . . . ?
C7 C6 C14 C15 178.17(18) . . . . ?
N1 C6 C14 C15 -2.9(3) . . . . ?
C13 C14 C15 C17 -96.3(2) . . . . ?
C6 C14 C15 C17 84.2(2) . . . . ?
C13 C14 C15 C16 28.6(3) . . . . ?
C6 C14 C15 C16 -150.88(19) . . . . ?
C2 N2 C18 C26 95.4(2) . . . . ?
Mg1 N2 C18 C26 -87.55(19) . . . . ?
C2 N2 C18 C19 -84.8(2) . . . . ?
Mg1 N2 C18 C19 92.23(19) . . . . ?
C26 C18 C19 C23 -2.3(3) . . . . ?
N2 C18 C19 C23 177.89(17) . . . . ?
C26 C18 C19 C20 176.65(18) . . . . ?
N2 C18 C19 C20 -3.1(3) . . . . ?
C23 C19 C20 C21 67.3(2) . . . . ?
C18 C19 C20 C21 -111.7(2) . . . . ?
C23 C19 C20 C22 -55.4(3) . . . . ?
C18 C19 C20 C22 125.7(2) . . . . ?
C18 C19 C23 C24 0.3(3) . . . . ?
C20 C19 C23 C24 -178.7(2) . . . . ?
C19 C23 C24 C25 1.4(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C24 C25 C26 C18 -0.9(3) . . . . ?
C24 C25 C26 C27 -178.9(2) . . . . ?
C19 C18 C26 C25 2.6(3) . . . . ?
N2 C18 C26 C25 -177.57(17) . . . . ?
C19 C18 C26 C27 -179.41(18) . . . . ?
N2 C18 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C29 79.4(3) . . . . ?
C18 C26 C27 C29 -98.5(2) . . . . ?
C25 C26 C27 C28 -44.9(3) . . . . ?
C18 C26 C27 C28 137.2(2) . . . . ?
Mg2 N3 C30 C31 177.05(15) . . . . ?
Mg1 N3 C30 C31 -4.9(3) . . . . ?
N3 C30 C31 C36 -3.7(3) . . . . ?
N3 C30 C31 C32 176.6(2) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
C30 C31 C32 C33 179.8(2) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C37 O1 C34 C35 -18.8(3) . . . . ?
C37 O1 C34 C33 162.6(2) . . . . ?
C32 C33 C34 O1 -179.9(2) . . . . ?
C32 C33 C34 C35 1.5(3) . . . . ?
O1 C34 C35 C36 -178.8(2) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C32 C31 C36 C35 1.1(3) . . . . ?
C30 C31 C36 C35 -178.6(2) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
Mg1 N4 C38 C39 -177.74(15) . . . . ?
Mg2 N4 C38 C39 10.9(3) . . . . ?
N4 C38 C39 C44 9.9(3) . . . . ?
N4 C38 C39 C40 -170.7(2) . . . . ?
C44 C39 C40 C41 0.1(3) . . . . ?
C38 C39 C40 C41 -179.24(19) . . . . ?
C39 C40 C41 C42 2.5(3) . . . . ?
C45 O2 C42 C41 -167.10(19) . . . . ?
C45 O2 C42 C43 13.5(3) . . . . ?
C40 C41 C42 O2 177.22(18) . . . . ?
C40 C41 C42 C43 -3.4(3) . . . . ?
O2 C42 C43 C44 -178.99(19) . . . . ?
C41 C42 C43 C44 1.7(3) . . . . ?
C40 C39 C44 C43 -1.9(3) . . . . ?
C38 C39 C44 C43 177.5(2) . . . . ?
C42 C43 C44 C39 1.0(3) . . . . ?
C63 N5 C47 C48 170.38(17) . . . . ?
Mg2 N5 C47 C48 -12.8(2) . . . . ?
C63 N5 C47 C46 -7.6(3) . . . . ?
Mg2 N5 C47 C46 169.16(14) . . . . ?
N5 C47 C48 C49 -12.2(3) . . . . ?
C46 C47 C48 C49 166.0(2) . . . . ?
C51 N6 C49 C48 -170.69(17) . . . . ?
Mg2 N6 C49 C48 10.8(2) . . . . ?
C51 N6 C49 C50 8.0(2) . . . . ?
Mg2 N6 C49 C50 -170.52(13) . . . . ?
C47 C48 C49 N6 13.3(3) . . . . ?
C47 C48 C49 C50 -165.48(19) . . . . ?
C49 N6 C51 C59 -83.4(2) . . . . ?
Mg2 N6 C51 C59 95.15(19) . . . . ?
C49 N6 C51 C52 94.6(2) . . . . ?
Mg2 N6 C51 C52 -86.87(19) . . . . ?
C59 C51 C52 C56 2.9(3) . . . . ?
N6 C51 C52 C56 -175.07(17) . . . . ?
C59 C51 C52 C53 -178.83(18) . . . . ?
N6 C51 C52 C53 3.2(3) . . . . ?
C56 C52 C53 C55 -33.0(3) . . . . ?
C51 C52 C53 C55 148.76(19) . . . . ?
C56 C52 C53 C54 92.0(2) . . . . ?
C51 C52 C53 C54 -86.2(2) . . . . ?
C51 C52 C56 C57 -2.6(3) . . . . ?
C53 C52 C56 C57 179.1(2) . . . . ?
C52 C56 C57 C58 0.4(4) . . . . ?
C56 C57 C58 C59 1.7(4) . . . . ?
C57 C58 C59 C51 -1.3(3) . . . . ?
C57 C58 C59 C60 178.3(2) . . . . ?
C52 C51 C59 C58 -1.0(3) . . . . ?
N6 C51 C59 C58 176.91(17) . . . . ?
C52 C51 C59 C60 179.39(18) . . . . ?
N6 C51 C59 C60 -2.7(3) . . . . ?
C58 C59 C60 C62 84.7(3) . . . . ?
C51 C59 C60 C62 -95.7(2) . . . . ?
C58 C59 C60 C61 -39.5(3) . . . . ?
C51 C59 C60 C61 140.1(2) . . . . ?
C47 N5 C63 C71 84.6(2) . . . . ?
Mg2 N5 C63 C71 -92.14(19) . . . . ?
C47 N5 C63 C64 -96.0(2) . . . . ?
Mg2 N5 C63 C64 87.27(18) . . . . ?
C71 C63 C64 C68 -2.8(3) . . . . ?
N5 C63 C64 C68 177.76(16) . . . . ?
C71 C63 C64 C65 179.47(18) . . . . ?
N5 C63 C64 C65 0.1(3) . . . . ?
C68 C64 C65 C67 -84.4(2) . . . . ?
C63 C64 C65 C67 93.2(2) . . . . ?
C68 C64 C65 C66 40.0(3) . . . . ?
C63 C64 C65 C66 -142.31(19) . . . . ?
C63 C64 C68 C69 1.7(3) . . . . ?
C65 C64 C68 C69 179.39(19) . . . . ?
C64 C68 C69 C70 0.8(3) . . . . ?
C68 C69 C70 C71 -2.2(3) . . . . ?
C69 C70 C71 C63 1.0(3) . . . . ?
C69 C70 C71 C72 -179.79(19) . . . . ?
C64 C63 C71 C70 1.5(3) . . . . ?
N5 C63 C71 C70 -179.10(17) . . . . ?
C64 C63 C71 C72 -177.64(18) . . . . ?
N5 C63 C71 C72 1.8(3) . . . . ?
C70 C71 C72 C74 -65.5(2) . . . . ?
C63 C71 C72 C74 113.6(2) . . . . ?
C70 C71 C72 C73 56.5(3) . . . . ?
C63 C71 C72 C73 -124.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_K13MSH19
_database_code_depnum_ccdc_archive 'CCDC 1018708'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H64 B Mg N3 O1'
_chemical_formula_sum            'C40 H64 B Mg N3 O1'
_chemical_formula_weight         654.06

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'
Mg Mg 0.0486 0.0363 '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'
B B 0.0013 0.0007 '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                   13.7058(2)
_cell_length_b                   13.1659(2)
_cell_length_c                   22.9509(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.1775(6)
_cell_angle_gamma                90
_cell_volume                     4117.42(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    74186
_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    1.055
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.983
_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       '467 1.2 degree images with φ and ω scans'
_diffrn_reflns_number            76184
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.990
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9431
_reflns_number_gt                6331
_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-2012 (Sheldrick, 2012)
 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)+(0.0554P)²+1.0803P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9431
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.78956(4) 0.31022(4) 0.36483(2) 0.02485(13) Uani 1 1 d . . . . .
N1 N 0.69932(9) 0.34841(9) 0.42611(5) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.72958(12) 0.32926(12) 0.48253(6) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.74509(8) 0.29030(8) 0.28104(4) 0.0310(2) Uani 1 1 d . . . . .
N2 N 0.85797(9) 0.19524(9) 0.41247(5) 0.0283(3) Uani 1 1 d . . . . .
C2 C 0.67246(14) 0.36993(15) 0.53055(7) 0.0453(4) Uani 1 1 d . . . . .
H2A H 0.6248 0.4205 0.5140 0.068 Uiso 1 1 calc R U . . .
H2B H 0.7179 0.4016 0.5611 0.068 Uiso 1 1 calc R U . . .
H2C H 0.6378 0.3139 0.5475 0.068 Uiso 1 1 calc R U . . .
O2 O 0.80307(8) 0.39349(9) 0.20872(5) 0.0374(3) Uani 1 1 d . . . . .
N3 N 0.87913(9) 0.39674(10) 0.31634(5) 0.0297(3) Uani 1 1 d . . . . .
C3 C 0.81145(12) 0.26998(12) 0.50170(7) 0.0337(4) Uani 1 1 d . . . . .
H3 H 0.8354 0.2782 0.5418 0.040 Uiso 1 1 calc R U . . .
C4 C 0.86401(12) 0.19974(12) 0.47055(7) 0.0319(3) Uani 1 1 d . . . . .
C5 C 0.92698(15) 0.12558(15) 0.50860(8) 0.0482(5) Uani 1 1 d . . . . .
H5A H 0.9531 0.0738 0.4838 0.072 Uiso 1 1 calc R U . . .
H5B H 0.8871 0.0928 0.5362 0.072 Uiso 1 1 calc R U . . .
H5C H 0.9815 0.1622 0.5304 0.072 Uiso 1 1 calc R U . . .
C6 C 0.60148(11) 0.38694(12) 0.41118(6) 0.0314(4) Uani 1 1 d . . . . .
C7 C 0.52051(12) 0.32213(13) 0.41340(7) 0.0367(4) Uani 1 1 d . . . . .
C8 C 0.53004(13) 0.21279(14) 0.43511(8) 0.0432(4) Uani 1 1 d . . . . .
H8 H 0.6010 0.1989 0.4475 0.052 Uiso 1 1 calc R U . . .
C9 C 0.49469(17) 0.13826(16) 0.38663(10) 0.0617(6) Uani 1 1 d . . . . .
H9A H 0.4256 0.1517 0.3733 0.093 Uiso 1 1 calc R U . . .
H9B H 0.5017 0.0687 0.4017 0.093 Uiso 1 1 calc R U . . .
H9C H 0.5341 0.1465 0.3537 0.093 Uiso 1 1 calc R U . . .
C10 C 0.47240(17) 0.1942(2) 0.48818(10) 0.0708(7) Uani 1 1 d . . . . .
H10A H 0.4936 0.2430 0.5192 0.106 Uiso 1 1 calc R U . . .
H10B H 0.4849 0.1249 0.5028 0.106 Uiso 1 1 calc R U . . .
H10C H 0.4021 0.2027 0.4763 0.106 Uiso 1 1 calc R U . . .
C11 C 0.42710(13) 0.35874(16) 0.39326(8) 0.0474(5) Uani 1 1 d . . . . .
H11 H 0.3716 0.3159 0.3946 0.057 Uiso 1 1 calc R U . . .
C12 C 0.41420(15) 0.45589(16) 0.37153(8) 0.0518(5) Uani 1 1 d . . . . .
H12 H 0.3505 0.4790 0.3571 0.062 Uiso 1 1 calc R U . . .
C13 C 0.49372(14) 0.51937(15) 0.37079(8) 0.0481(5) Uani 1 1 d . . . . .
H13 H 0.4838 0.5865 0.3562 0.058 Uiso 1 1 calc R U . . .
C14 C 0.58825(13) 0.48798(13) 0.39087(7) 0.0372(4) Uani 1 1 d . . . . .
C15 C 0.67384(14) 0.56178(13) 0.39156(8) 0.0419(4) Uani 1 1 d . . . . .
H15 H 0.7287 0.5257 0.3749 0.050 Uiso 1 1 calc R U . . .
C16 C 0.65036(17) 0.65766(14) 0.35480(10) 0.0592(6) Uani 1 1 d . . . . .
H16A H 0.6207 0.6383 0.3156 0.089 Uiso 1 1 calc R U . . .
H16B H 0.7110 0.6957 0.3515 0.089 Uiso 1 1 calc R U . . .
H16C H 0.6044 0.7002 0.3738 0.089 Uiso 1 1 calc R U . . .
C17 C 0.71147(17) 0.59454(15) 0.45434(9) 0.0558(5) Uani 1 1 d . . . . .
H17A H 0.6570 0.6227 0.4736 0.084 Uiso 1 1 calc R U . . .
H17B H 0.7626 0.6463 0.4530 0.084 Uiso 1 1 calc R U . . .
H17C H 0.7388 0.5355 0.4764 0.084 Uiso 1 1 calc R U . . .
C18 C 0.90276(12) 0.10957(11) 0.38607(6) 0.0298(3) Uani 1 1 d . . . . .
C19 C 0.84469(13) 0.02352(12) 0.37057(7) 0.0364(4) Uani 1 1 d . . . . .
C20 C 0.73592(14) 0.01955(14) 0.37856(8) 0.0457(4) Uani 1 1 d . . . . .
H20 H 0.7125 0.0911 0.3814 0.055 Uiso 1 1 calc R U . . .
C21 C 0.67504(16) -0.02987(16) 0.32666(10) 0.0619(6) Uani 1 1 d . . . . .
H21A H 0.6885 0.0039 0.2903 0.093 Uiso 1 1 calc R U . . .
H21B H 0.6051 -0.0233 0.3315 0.093 Uiso 1 1 calc R U . . .
H21C H 0.6923 -0.1019 0.3248 0.093 Uiso 1 1 calc R U . . .
C22 C 0.71806(19) -0.0343(2) 0.43505(11) 0.0845(8) Uani 1 1 d . . . . .
H22A H 0.7475 -0.1022 0.4357 0.127 Uiso 1 1 calc R U . . .
H22B H 0.6473 -0.0403 0.4373 0.127 Uiso 1 1 calc R U . . .
H22C H 0.7479 0.0050 0.4686 0.127 Uiso 1 1 calc R U . . .
C23 C 0.88956(15) -0.06042(13) 0.34808(8) 0.0440(4) Uani 1 1 d . . . . .
H23 H 0.8517 -0.1197 0.3385 0.053 Uiso 1 1 calc R U . . .
C24 C 0.98717(14) -0.05996(13) 0.33942(7) 0.0426(4) Uani 1 1 d . . . . .
H24 H 1.0166 -0.1188 0.3249 0.051 Uiso 1 1 calc R U . . .
C25 C 1.04177(13) 0.02626(13) 0.35194(7) 0.0394(4) Uani 1 1 d . . . . .
H25 H 1.1088 0.0268 0.3449 0.047 Uiso 1 1 calc R U . . .
C26 C 1.00147(12) 0.11323(13) 0.37473(7) 0.0343(4) Uani 1 1 d . . . . .
C27 C 1.06560(13) 0.20666(15) 0.38572(9) 0.0486(5) Uani 1 1 d . . . . .
H27 H 1.0236 0.2632 0.3980 0.058 Uiso 1 1 calc R U . . .
B1 B 0.83794(13) 0.33572(14) 0.26011(7) 0.0306(4) Uani 1 1 d . . . . .
C28 C 1.10924(15) 0.23992(17) 0.33049(10) 0.0594(5) Uani 1 1 d . . . . .
H28A H 1.1533 0.1869 0.3187 0.089 Uiso 1 1 calc R U . . .
H28B H 1.1462 0.3031 0.3383 0.089 Uiso 1 1 calc R U . . .
H28C H 1.0563 0.2512 0.2989 0.089 Uiso 1 1 calc R U . . .
C29 C 1.14914(18) 0.1893(2) 0.43507(11) 0.0839(8) Uani 1 1 d . . . . .
H29A H 1.1216 0.1665 0.4705 0.126 Uiso 1 1 calc R U . . .
H29B H 1.1850 0.2530 0.4433 0.126 Uiso 1 1 calc R U . . .
H29C H 1.1940 0.1375 0.4229 0.126 Uiso 1 1 calc R U . . .
C30 C 0.93585(12) 0.47160(13) 0.31193(7) 0.0374(4) Uani 1 1 d . . . . .
H30 H 0.9497 0.4884 0.2734 0.045 Uiso 1 1 calc R U . . .
C31 C 0.98394(14) 0.53718(14) 0.36068(8) 0.0437(4) Uani 1 1 d . . . . .
C32 C 0.94497(19) 0.64522(15) 0.35063(10) 0.0638(6) Uani 1 1 d . . . . .
H32A H 0.9570 0.6680 0.3114 0.096 Uiso 1 1 calc R U . . .
H32B H 0.9786 0.6907 0.3801 0.096 Uiso 1 1 calc R U . . .
H32C H 0.8743 0.6462 0.3540 0.096 Uiso 1 1 calc R U . . .
C33 C 1.09413(17) 0.5374(2) 0.35495(12) 0.0799(8) Uani 1 1 d . . . . .
H33A H 1.1209 0.4693 0.3634 0.120 Uiso 1 1 calc R U . . .
H33B H 1.1270 0.5861 0.3828 0.120 Uiso 1 1 calc R U . . .
H33C H 1.1051 0.5568 0.3150 0.120 Uiso 1 1 calc R U . . .
C34 C 0.96394(17) 0.49954(15) 0.42079(8) 0.0532(5) Uani 1 1 d . . . . .
H34A H 0.8930 0.4989 0.4233 0.080 Uiso 1 1 calc R U . . .
H34B H 0.9958 0.5448 0.4510 0.080 Uiso 1 1 calc R U . . .
H34C H 0.9901 0.4306 0.4269 0.080 Uiso 1 1 calc R U . . .
C35 C 0.69864(12) 0.39416(13) 0.20094(7) 0.0348(4) Uani 1 1 d . . . . .
C36 C 0.66207(17) 0.48829(15) 0.23076(8) 0.0569(5) Uani 1 1 d . . . . .
H36A H 0.6795 0.4832 0.2732 0.085 Uiso 1 1 calc R U . . .
H36B H 0.5906 0.4931 0.2223 0.085 Uiso 1 1 calc R U . . .
H36C H 0.6926 0.5490 0.2159 0.085 Uiso 1 1 calc R U . . .
C37 C 0.66578(14) 0.39832(15) 0.13547(7) 0.0449(4) Uani 1 1 d . . . . .
H37A H 0.6840 0.4641 0.1198 0.067 Uiso 1 1 calc R U . . .
H37B H 0.5944 0.3898 0.1288 0.067 Uiso 1 1 calc R U . . .
H37C H 0.6978 0.3437 0.1156 0.067 Uiso 1 1 calc R U . . .
C38 C 0.67139(12) 0.29421(13) 0.23105(7) 0.0349(4) Uani 1 1 d . . . . .
C39 C 0.57003(14) 0.2927(2) 0.25155(8) 0.0600(6) Uani 1 1 d . . . . .
H39A H 0.5578 0.2259 0.2681 0.090 Uiso 1 1 calc R U . . .
H39B H 0.5208 0.3062 0.2182 0.090 Uiso 1 1 calc R U . . .
H39C H 0.5659 0.3450 0.2815 0.090 Uiso 1 1 calc R U . . .
C40 C 0.68721(16) 0.20182(14) 0.19320(8) 0.0499(5) Uani 1 1 d . . . . .
H40A H 0.7524 0.2056 0.1795 0.075 Uiso 1 1 calc R U . . .
H40B H 0.6370 0.2006 0.1594 0.075 Uiso 1 1 calc R U . . .
H40C H 0.6824 0.1398 0.2164 0.075 Uiso 1 1 calc R U . . .
H1 H 0.8947(12) 0.2743(12) 0.2508(7) 0.034(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.9714(11) . ?
Mg1 N1 2.0334(13) . ?
Mg1 N2 2.0361(13) . ?
Mg1 N3 2.0825(13) . ?
Mg1 B1 2.5829(18) . ?
N1 C1 1.3405(19) . ?
N1 C6 1.4402(19) . ?
C1 C3 1.398(2) . ?
C1 C2 1.516(2) . ?
O1 C38 1.4457(18) . ?
O1 B1 1.529(2) . ?
N2 C4 1.3278(19) . ?
N2 C18 1.4480(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O2 C35 1.4233(19) . ?
O2 B1 1.441(2) . ?
N3 C30 1.266(2) . ?
N3 B1 1.572(2) . ?
C3 C4 1.413(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.516(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(2) . ?
C6 C14 1.415(2) . ?
C7 C11 1.399(2) . ?
C7 C8 1.524(2) . ?
C8 C9 1.523(3) . ?
C8 C10 1.541(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.522(3) . ?
C15 C16 1.533(2) . ?
C15 C17 1.539(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C26 1.406(2) . ?
C18 C19 1.408(2) . ?
C19 C23 1.391(2) . ?
C19 C20 1.522(2) . ?
C20 C22 1.520(3) . ?
C20 C21 1.525(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.373(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.517(3) . ?
C27 C28 1.523(3) . ?
C27 C29 1.538(3) . ?
C27 H27 1.0000 . ?
B1 H1 1.157(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.508(2) . ?
C30 H30 0.9500 . ?
C31 C34 1.518(3) . ?
C31 C32 1.528(3) . ?
C31 C33 1.530(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.522(2) . ?
C35 C36 1.526(2) . ?
C35 C38 1.550(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.514(2) . ?
C38 C40 1.524(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N1 124.08(5) . . ?
O1 Mg1 N2 120.07(5) . . ?
N1 Mg1 N2 95.26(5) . . ?
O1 Mg1 N3 71.91(5) . . ?
N1 Mg1 N3 132.20(6) . . ?
N2 Mg1 N3 115.45(6) . . ?
O1 Mg1 B1 36.19(5) . . ?
N1 Mg1 B1 147.95(6) . . ?
N2 Mg1 B1 116.54(6) . . ?
N3 Mg1 B1 37.49(5) . . ?
C1 N1 C6 118.65(12) . . ?
C1 N1 Mg1 118.27(10) . . ?
C6 N1 Mg1 122.86(9) . . ?
N1 C1 C3 124.28(14) . . ?
N1 C1 C2 120.36(14) . . ?
C3 C1 C2 115.34(14) . . ?
C38 O1 B1 105.71(11) . . ?
C38 O1 Mg1 152.34(10) . . ?
B1 O1 Mg1 94.24(8) . . ?
C4 N2 C18 118.12(12) . . ?
C4 N2 Mg1 118.77(10) . . ?
C18 N2 Mg1 123.09(9) . . ?
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 . . ?
C35 O2 B1 110.27(12) . . ?
C30 N3 B1 120.10(13) . . ?
C30 N3 Mg1 150.55(12) . . ?
B1 N3 Mg1 88.79(9) . . ?
C1 C3 C4 129.92(14) . . ?
C1 C3 H3 115.0 . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 123.85(14) . . ?
N2 C4 C5 121.31(14) . . ?
C3 C4 C5 114.81(14) . . ?
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 C14 120.61(15) . . ?
C7 C6 N1 119.76(14) . . ?
C14 C6 N1 119.51(15) . . ?
C11 C7 C6 118.49(16) . . ?
C11 C7 C8 118.46(16) . . ?
C6 C7 C8 123.03(15) . . ?
C9 C8 C7 111.12(16) . . ?
C9 C8 C10 108.97(18) . . ?
C7 C8 C10 112.05(16) . . ?
C9 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C10 C8 H8 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 121.11(19) . . ?
C12 C11 H11 119.4 . . ?
C7 C11 H11 119.4 . . ?
C13 C12 C11 119.87(17) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.78(18) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C6 118.07(17) . . ?
C13 C14 C15 120.21(16) . . ?
C6 C14 C15 121.71(15) . . ?
C14 C15 C16 113.83(16) . . ?
C14 C15 C17 111.65(15) . . ?
C16 C15 C17 108.29(15) . . ?
C14 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C18 C19 120.66(14) . . ?
C26 C18 N2 120.70(14) . . ?
C19 C18 N2 118.61(14) . . ?
C23 C19 C18 118.20(16) . . ?
C23 C19 C20 119.69(16) . . ?
C18 C19 C20 122.11(14) . . ?
C22 C20 C19 111.62(17) . . ?
C22 C20 C21 110.03(18) . . ?
C19 C20 C21 112.41(16) . . ?
C22 C20 H20 107.5 . . ?
C19 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 121.78(17) . . ?
C24 C23 H23 119.1 . . ?
C19 C23 H23 119.1 . . ?
C25 C24 C23 119.40(16) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.83(16) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C18 117.93(16) . . ?
C25 C26 C27 118.77(15) . . ?
C18 C26 C27 123.29(14) . . ?
C26 C27 C28 111.54(16) . . ?
C26 C27 C29 111.96(18) . . ?
C28 C27 C29 109.12(18) . . ?
C26 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
O2 B1 O1 104.45(13) . . ?
O2 B1 N3 117.40(14) . . ?
O1 B1 N3 100.34(11) . . ?
O2 B1 Mg1 137.26(12) . . ?
O1 B1 Mg1 49.57(6) . . ?
N3 B1 Mg1 53.72(7) . . ?
O2 B1 H1 112.8(8) . . ?
O1 B1 H1 112.5(8) . . ?
N3 B1 H1 108.6(8) . . ?
Mg1 B1 H1 109.0(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 127.56(15) . . ?
N3 C30 H30 116.2 . . ?
C31 C30 H30 116.2 . . ?
C30 C31 C34 112.34(15) . . ?
C30 C31 C32 107.65(16) . . ?
C34 C31 C32 110.29(16) . . ?
C30 C31 C33 107.08(16) . . ?
C34 C31 C33 110.79(18) . . ?
C32 C31 C33 108.53(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 C37 108.10(13) . . ?
O2 C35 C36 108.85(14) . . ?
C37 C35 C36 109.68(14) . . ?
O2 C35 C38 103.07(12) . . ?
C37 C35 C38 114.24(14) . . ?
C36 C35 C38 112.51(14) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 109.82(13) . . ?
O1 C38 C40 107.09(14) . . ?
C39 C38 C40 110.99(15) . . ?
O1 C38 C35 101.69(12) . . ?
C39 C38 C35 115.01(16) . . ?
C40 C38 C35 111.57(13) . . ?
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 . . ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_h12msh38
_database_code_depnum_ccdc_archive 'CCDC 1018709'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H117 B Mg2 N6 O2, C7 H8, 0.5(C6 H14)'
_chemical_formula_sum            'C102 H132 B Mg2 N6 O2'
_chemical_formula_weight         1533.57

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'
Mg Mg 0.0486 0.0363 '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           monoclinic
_symmetry_space_group_name_H-M   'C c'

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                   12.3279(5)
_cell_length_b                   30.1877(9)
_cell_length_c                   26.5175(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.622(2)
_cell_angle_gamma                90.00
_cell_volume                     9630.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    86710
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.028

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3324
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9782
_exptl_absorpt_correction_T_max  0.9905
_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       '394 0.7 degree images with ω scans'
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35062
_diffrn_reflns_av_R_equivalents  0.1401
_diffrn_reflns_av_sigmaI/netI    0.1614
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         24.97
_reflns_number_total             14729
_reflns_number_gt                8407
_reflns_threshold_expression     >2sigma(I)

_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  
;
 SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). 
 Sheldrick, G.M., Institüt für Anorganische Chemie der Universität, 
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998 
;
_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          
;
 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)+(0.1038P)²+1.5762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0047(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_number_reflns         14729
_refine_ls_number_parameters     1061
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2110
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.017
_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
Mg1 Mg 0.44245(15) 0.33302(5) 0.59824(7) 0.0373(5) Uani 1 1 d . . .
Mg2 Mg 0.32953(14) 0.52920(5) 0.61422(7) 0.0347(4) Uani 1 1 d . . .
N1 N 0.3426(4) 0.27957(13) 0.57705(19) 0.0413(12) Uani 1 1 d . . .
N2 N 0.5748(4) 0.30539(13) 0.57397(18) 0.0390(11) Uani 1 1 d . . .
N3 N 0.1811(4) 0.56017(13) 0.60512(17) 0.0340(11) Uani 1 1 d . . .
N4 N 0.4138(4) 0.58666(13) 0.60821(18) 0.0386(11) Uani 1 1 d . . .
N5 N 0.4799(4) 0.33280(15) 0.6754(2) 0.0486(13) Uani 1 1 d . . .
N6 N 0.3691(4) 0.51260(15) 0.6937(2) 0.0449(12) Uani 1 1 d . . .
O1 O 0.3963(3) 0.39481(11) 0.58105(15) 0.0483(10) Uani 1 1 d . . .
O2 O 0.3562(4) 0.47071(11) 0.58787(17) 0.0519(11) Uani 1 1 d . . .
C1 C 0.3935(5) 0.24142(17) 0.5928(2) 0.0420(14) Uani 1 1 d . . .
C2 C 0.3278(5) 0.20099(17) 0.6037(3) 0.0517(16) Uani 1 1 d . . .
H2A H 0.3717 0.1741 0.6021 0.078 Uiso 1 1 calc R . .
H2B H 0.2579 0.1992 0.5777 0.078 Uiso 1 1 calc R . .
H2C H 0.3118 0.2036 0.6381 0.078 Uiso 1 1 calc R . .
C3 C 0.5099(5) 0.23686(17) 0.6033(2) 0.0456(15) Uani 1 1 d . . .
H3 H 0.5373 0.2114 0.6230 0.055 Uiso 1 1 calc R . .
C4 C 0.5928(5) 0.26341(17) 0.5897(2) 0.0430(15) Uani 1 1 d . . .
C5 C 0.7047(6) 0.2427(2) 0.5955(3) 0.061(2) Uani 1 1 d . . .
H5A H 0.6962 0.2119 0.5835 0.092 Uiso 1 1 calc R . .
H5B H 0.7434 0.2433 0.6320 0.092 Uiso 1 1 calc R . .
H5C H 0.7481 0.2592 0.5749 0.092 Uiso 1 1 calc R . .
C6 C 0.2220(5) 0.27813(17) 0.5593(3) 0.0436(15) Uani 1 1 d . . .
C7 C 0.1766(6) 0.27283(18) 0.5062(3) 0.0539(17) Uani 1 1 d . . .
C8 C 0.2498(6) 0.2660(2) 0.4680(3) 0.0567(17) Uani 1 1 d . . .
H8 H 0.3201 0.2830 0.4807 0.068 Uiso 1 1 calc R . .
C9 C 0.2814(8) 0.2162(2) 0.4661(3) 0.083(2) Uani 1 1 d . . .
H9A H 0.3316 0.2123 0.4425 0.125 Uiso 1 1 calc R . .
H9B H 0.2139 0.1986 0.4539 0.125 Uiso 1 1 calc R . .
H9C H 0.3185 0.2063 0.5008 0.125 Uiso 1 1 calc R . .
C10 C 0.1984(7) 0.2824(3) 0.4142(3) 0.088(3) Uani 1 1 d . . .
H10A H 0.2519 0.2790 0.3920 0.132 Uiso 1 1 calc R . .
H10B H 0.1788 0.3138 0.4158 0.132 Uiso 1 1 calc R . .
H10C H 0.1314 0.2652 0.4000 0.132 Uiso 1 1 calc R . .
C11 C 0.0600(6) 0.2731(2) 0.4901(3) 0.0631(19) Uani 1 1 d . . .
H11 H 0.0266 0.2697 0.4545 0.076 Uiso 1 1 calc R . .
C12 C -0.0067(6) 0.2784(2) 0.5255(3) 0.070(2) Uani 1 1 d . . .
H12 H -0.0852 0.2777 0.5140 0.084 Uiso 1 1 calc R . .
C13 C 0.0380(5) 0.2844(2) 0.5760(3) 0.0576(18) Uani 1 1 d . . .
H13 H -0.0095 0.2893 0.5992 0.069 Uiso 1 1 calc R . .
C14 C 0.1534(5) 0.28359(18) 0.5949(3) 0.0454(15) Uani 1 1 d . . .
C15 C 0.2015(6) 0.28936(19) 0.6527(3) 0.0543(17) Uani 1 1 d . . .
H15 H 0.2824 0.2818 0.6597 0.065 Uiso 1 1 calc R . .
C16 C 0.1904(7) 0.3379(2) 0.6672(3) 0.076(2) Uani 1 1 d . . .
H16A H 0.2273 0.3425 0.7035 0.114 Uiso 1 1 calc R . .
H16B H 0.1115 0.3456 0.6622 0.114 Uiso 1 1 calc R . .
H16C H 0.2253 0.3568 0.6452 0.114 Uiso 1 1 calc R . .
C17 C 0.1461(6) 0.2592(3) 0.6856(3) 0.078(2) Uani 1 1 d . . .
H17A H 0.1779 0.2648 0.7222 0.117 Uiso 1 1 calc R . .
H17B H 0.1585 0.2282 0.6774 0.117 Uiso 1 1 calc R . .
H17C H 0.0660 0.2653 0.6782 0.117 Uiso 1 1 calc R . .
C18 C 0.6569(5) 0.32744(16) 0.5515(2) 0.0399(14) Uani 1 1 d . . .
C19 C 0.7359(6) 0.35437(18) 0.5830(3) 0.0523(17) Uani 1 1 d . . .
C20 C 0.7435(7) 0.3608(3) 0.6406(3) 0.075(2) Uani 1 1 d . . .
H20 H 0.6780 0.3461 0.6501 0.090 Uiso 1 1 calc R . .
C21 C 0.8525(12) 0.3404(3) 0.6746(4) 0.130(4) Uani 1 1 d . . .
H21A H 0.8357 0.3270 0.7057 0.194 Uiso 1 1 calc R . .
H21B H 0.9081 0.3639 0.6846 0.194 Uiso 1 1 calc R . .
H21C H 0.8816 0.3177 0.6548 0.194 Uiso 1 1 calc R . .
C22 C 0.7433(7) 0.4094(2) 0.6549(3) 0.079(2) Uani 1 1 d . . .
H22A H 0.7444 0.4123 0.6919 0.118 Uiso 1 1 calc R . .
H22B H 0.6762 0.4236 0.6348 0.118 Uiso 1 1 calc R . .
H22C H 0.8092 0.4239 0.6474 0.118 Uiso 1 1 calc R . .
C23 C 0.8139(6) 0.3761(2) 0.5597(3) 0.067(2) Uani 1 1 d . . .
H23 H 0.8681 0.3948 0.5800 0.080 Uiso 1 1 calc R . .
C24 C 0.8130(6) 0.3706(2) 0.5087(3) 0.0616(19) Uani 1 1 d . . .
H24 H 0.8678 0.3846 0.4940 0.074 Uiso 1 1 calc R . .
C25 C 0.7329(6) 0.3450(2) 0.4789(3) 0.060(2) Uani 1 1 d . . .
H25 H 0.7314 0.3425 0.4430 0.072 Uiso 1 1 calc R . .
C26 C 0.6531(5) 0.32236(19) 0.4987(3) 0.0512(17) Uani 1 1 d . . .
C27 C 0.5713(6) 0.2917(2) 0.4652(3) 0.0635(19) Uani 1 1 d . . .
H27 H 0.5130 0.2842 0.4848 0.076 Uiso 1 1 calc R . .
C28 C 0.6271(9) 0.2482(2) 0.4552(4) 0.099(3) Uani 1 1 d . . .
H28A H 0.5717 0.2285 0.4345 0.149 Uiso 1 1 calc R . .
H28B H 0.6597 0.2339 0.4882 0.149 Uiso 1 1 calc R . .
H28C H 0.6857 0.2544 0.4364 0.149 Uiso 1 1 calc R . .
C29 C 0.5129(7) 0.3115(3) 0.4143(3) 0.080(2) Uani 1 1 d . . .
H29A H 0.4501 0.2926 0.3983 0.120 Uiso 1 1 calc R . .
H29B H 0.5650 0.3136 0.3913 0.120 Uiso 1 1 calc R . .
H29C H 0.4855 0.3411 0.4201 0.120 Uiso 1 1 calc R . .
C30 C 0.4960(5) 0.33066(17) 0.7211(3) 0.0455(15) Uani 1 1 d . . .
C31 C 0.5130(5) 0.32983(19) 0.7749(2) 0.0506(16) Uani 1 1 d . . .
C32 C 0.4565(5) 0.2946(2) 0.7972(2) 0.0490(15) Uani 1 1 d . . .
C33 C 0.4336(6) 0.2540(2) 0.7719(3) 0.068(2) Uani 1 1 d . . .
H33 H 0.4549 0.2494 0.7400 0.082 Uiso 1 1 calc R . .
C34 C 0.3800(7) 0.2201(3) 0.7927(4) 0.084(2) Uani 1 1 d . . .
H34 H 0.3653 0.1926 0.7751 0.101 Uiso 1 1 calc R . .
C35 C 0.3483(7) 0.2267(3) 0.8393(4) 0.088(3) Uani 1 1 d . . .
H35 H 0.3132 0.2035 0.8539 0.106 Uiso 1 1 calc R . .
C36 C 0.3675(7) 0.2661(3) 0.8638(3) 0.079(2) Uani 1 1 d . . .
H36 H 0.3445 0.2707 0.8954 0.095 Uiso 1 1 calc R . .
C37 C 0.4203(6) 0.2997(3) 0.8433(3) 0.0669(19) Uani 1 1 d . . .
H37 H 0.4324 0.3272 0.8610 0.080 Uiso 1 1 calc R . .
C38 C 0.5933(5) 0.36079(19) 0.8034(2) 0.0490(15) Uani 1 1 d . . .
C39 C 0.6400(6) 0.3575(2) 0.8567(3) 0.0624(18) Uani 1 1 d . . .
H39 H 0.6138 0.3351 0.8761 0.075 Uiso 1 1 calc R . .
C40 C 0.7224(6) 0.3857(2) 0.8817(3) 0.068(2) Uani 1 1 d . . .
H40 H 0.7520 0.3821 0.9177 0.081 Uiso 1 1 calc R . .
C41 C 0.7620(6) 0.4186(3) 0.8555(3) 0.070(2) Uani 1 1 d . . .
H41 H 0.8187 0.4379 0.8732 0.084 Uiso 1 1 calc R . .
C42 C 0.7198(6) 0.4239(2) 0.8031(3) 0.0589(17) Uani 1 1 d . . .
H42 H 0.7481 0.4465 0.7846 0.071 Uiso 1 1 calc R . .
C43 C 0.6356(5) 0.39599(19) 0.7776(3) 0.0492(15) Uani 1 1 d . . .
H43 H 0.6056 0.4006 0.7418 0.059 Uiso 1 1 calc R . .
B1 B 0.3997(6) 0.43059(19) 0.6221(3) 0.0442(17) Uani 1 1 d . . .
H44A H 0.4762 0.4356 0.6423 0.053 Uiso 1 1 calc R . .
H44B H 0.3505 0.4232 0.6458 0.053 Uiso 1 1 calc R . .
C44 C 0.3397(9) 0.4126(2) 0.5313(3) 0.099(3) Uani 1 1 d . . .
C45 C 0.3631(7) 0.3857(2) 0.4889(3) 0.072(2) Uani 1 1 d . . .
H45A H 0.3460 0.4029 0.4568 0.108 Uiso 1 1 calc R . .
H45B H 0.3171 0.3589 0.4850 0.108 Uiso 1 1 calc R . .
H45C H 0.4418 0.3774 0.4967 0.108 Uiso 1 1 calc R . .
C46 C 0.1995(7) 0.4091(4) 0.5298(4) 0.109(3) Uani 1 1 d . . .
H46A H 0.1571 0.4193 0.4962 0.163 Uiso 1 1 calc R . .
H46B H 0.1817 0.4276 0.5573 0.163 Uiso 1 1 calc R . .
H46C H 0.1799 0.3782 0.5352 0.163 Uiso 1 1 calc R . .
C47 C 0.3577(10) 0.4596(2) 0.5358(3) 0.107(4) Uani 1 1 d . . .
C48 C 0.4905(9) 0.4629(4) 0.5298(4) 0.126(4) Uani 1 1 d . . .
H48A H 0.4957 0.4529 0.4953 0.189 Uiso 1 1 calc R . .
H48B H 0.5372 0.4441 0.5559 0.189 Uiso 1 1 calc R . .
H48C H 0.5159 0.4937 0.5348 0.189 Uiso 1 1 calc R . .
C49 C 0.2853(7) 0.4904(2) 0.4989(3) 0.073(2) Uani 1 1 d . . .
H49A H 0.2750 0.4787 0.4637 0.110 Uiso 1 1 calc R . .
H49B H 0.3205 0.5196 0.5007 0.110 Uiso 1 1 calc R . .
H49C H 0.2128 0.4930 0.5082 0.110 Uiso 1 1 calc R . .
C50 C 0.1837(5) 0.59766(17) 0.6314(2) 0.0399(14) Uani 1 1 d . . .
C51 C 0.0797(5) 0.61374(18) 0.6473(3) 0.0492(16) Uani 1 1 d . . .
H51A H 0.0918 0.6439 0.6611 0.074 Uiso 1 1 calc R . .
H51B H 0.0627 0.5940 0.6739 0.074 Uiso 1 1 calc R . .
H51C H 0.0174 0.6137 0.6172 0.074 Uiso 1 1 calc R . .
C52 C 0.2786(5) 0.62383(16) 0.6466(2) 0.0393(14) Uani 1 1 d . . .
H52 H 0.2733 0.6464 0.6709 0.047 Uiso 1 1 calc R . .
C53 C 0.3818(5) 0.62164(16) 0.6312(2) 0.0401(14) Uani 1 1 d . . .
C54 C 0.4564(5) 0.66211(17) 0.6438(3) 0.0540(17) Uani 1 1 d . . .
H54A H 0.4103 0.6887 0.6429 0.081 Uiso 1 1 calc R . .
H54B H 0.5029 0.6649 0.6184 0.081 Uiso 1 1 calc R . .
H54C H 0.5039 0.6588 0.6784 0.081 Uiso 1 1 calc R . .
C55 C 0.0738(5) 0.54156(15) 0.5800(2) 0.0353(13) Uani 1 1 d . . .
C56 C 0.0208(5) 0.51157(17) 0.6064(2) 0.0422(14) Uani 1 1 d . . .
C57 C 0.0641(5) 0.49916(18) 0.6628(2) 0.0422(14) Uani 1 1 d . . .
H57 H 0.1304 0.5180 0.6770 0.051 Uiso 1 1 calc R . .
C58 C -0.0205(5) 0.5064(2) 0.6955(3) 0.0532(16) Uani 1 1 d . . .
H58A H 0.0134 0.5000 0.7317 0.080 Uiso 1 1 calc R . .
H58B H -0.0840 0.4866 0.6837 0.080 Uiso 1 1 calc R . .
H58C H -0.0459 0.5372 0.6922 0.080 Uiso 1 1 calc R . .
C59 C 0.1014(6) 0.45010(19) 0.6668(3) 0.0546(17) Uani 1 1 d . . .
H59A H 0.1295 0.4423 0.7032 0.082 Uiso 1 1 calc R . .
H59B H 0.1604 0.4458 0.6478 0.082 Uiso 1 1 calc R . .
H59C H 0.0380 0.4311 0.6520 0.082 Uiso 1 1 calc R . .
C60 C -0.0773(5) 0.4918(2) 0.5790(3) 0.0528(17) Uani 1 1 d . . .
H60 H -0.1151 0.4713 0.5962 0.063 Uiso 1 1 calc R . .
C61 C -0.1202(5) 0.5013(2) 0.5279(3) 0.0546(17) Uani 1 1 d . . .
H61 H -0.1863 0.4871 0.5100 0.066 Uiso 1 1 calc R . .
C62 C -0.0668(5) 0.53140(19) 0.5026(3) 0.0501(16) Uani 1 1 d . . .
H62 H -0.0964 0.5378 0.4671 0.060 Uiso 1 1 calc R . .
C63 C 0.0299(5) 0.55263(17) 0.5283(2) 0.0414(14) Uani 1 1 d . . .
C64 C 0.0848(6) 0.5880(2) 0.5015(3) 0.0548(17) Uani 1 1 d . . .
H64 H 0.1643 0.5906 0.5202 0.066 Uiso 1 1 calc R . .
C65 C 0.0825(7) 0.5780(3) 0.4448(3) 0.076(2) Uani 1 1 d . . .
H65A H 0.1313 0.5988 0.4320 0.114 Uiso 1 1 calc R . .
H65B H 0.0063 0.5811 0.4244 0.114 Uiso 1 1 calc R . .
H65C H 0.1083 0.5476 0.4417 0.114 Uiso 1 1 calc R . .
C66 C 0.0292(8) 0.6331(2) 0.5043(4) 0.082(2) Uani 1 1 d . . .
H66A H 0.0682 0.6557 0.4885 0.123 Uiso 1 1 calc R . .
H66B H 0.0325 0.6407 0.5405 0.123 Uiso 1 1 calc R . .
H66C H -0.0486 0.6316 0.4855 0.123 Uiso 1 1 calc R . .
C67 C 0.5174(5) 0.58923(17) 0.5908(3) 0.0453(16) Uani 1 1 d . . .
C68 C 0.5145(6) 0.59941(18) 0.5387(3) 0.0550(19) Uani 1 1 d . . .
C69 C 0.4068(6) 0.6097(2) 0.5005(3) 0.0580(18) Uani 1 1 d . . .
H69 H 0.3459 0.5947 0.5134 0.070 Uiso 1 1 calc R . .
C70 C 0.4022(7) 0.5922(3) 0.4459(3) 0.078(2) Uani 1 1 d . . .
H70A H 0.3299 0.5995 0.4236 0.117 Uiso 1 1 calc R . .
H70B H 0.4124 0.5600 0.4471 0.117 Uiso 1 1 calc R . .
H70C H 0.4615 0.6060 0.4319 0.117 Uiso 1 1 calc R . .
C71 C 0.3824(8) 0.6598(2) 0.4995(4) 0.086(2) Uani 1 1 d . . .
H71A H 0.3134 0.6659 0.4741 0.129 Uiso 1 1 calc R . .
H71B H 0.4439 0.6759 0.4900 0.129 Uiso 1 1 calc R . .
H71C H 0.3744 0.6694 0.5338 0.129 Uiso 1 1 calc R . .
C72 C 0.6170(7) 0.5997(2) 0.5231(3) 0.069(2) Uani 1 1 d . . .
H72 H 0.6178 0.6064 0.4882 0.082 Uiso 1 1 calc R . .
C73 C 0.7151(6) 0.5905(2) 0.5569(4) 0.071(2) Uani 1 1 d . . .
H73 H 0.7829 0.5905 0.5454 0.085 Uiso 1 1 calc R . .
C74 C 0.7151(6) 0.5812(2) 0.6074(3) 0.064(2) Uani 1 1 d . . .
H74 H 0.7839 0.5750 0.6305 0.077 Uiso 1 1 calc R . .
C75 C 0.6188(5) 0.58052(17) 0.6261(3) 0.0511(17) Uani 1 1 d . . .
C76 C 0.6241(5) 0.57093(19) 0.6829(3) 0.0553(17) Uani 1 1 d . . .
H76 H 0.5486 0.5764 0.6897 0.066 Uiso 1 1 calc R . .
C77 C 0.7075(7) 0.6010(3) 0.7193(4) 0.089(3) Uani 1 1 d . . .
H77A H 0.6986 0.5972 0.7548 0.134 Uiso 1 1 calc R . .
H77B H 0.6936 0.6320 0.7088 0.134 Uiso 1 1 calc R . .
H77C H 0.7834 0.5929 0.7172 0.134 Uiso 1 1 calc R . .
C78 C 0.6538(6) 0.5221(2) 0.6953(4) 0.074(2) Uani 1 1 d . . .
H78A H 0.6434 0.5151 0.7301 0.110 Uiso 1 1 calc R . .
H78B H 0.7315 0.5169 0.6938 0.110 Uiso 1 1 calc R . .
H78C H 0.6054 0.5031 0.6700 0.110 Uiso 1 1 calc R . .
C79 C 0.3909(5) 0.49606(19) 0.7321(3) 0.0486(16) Uani 1 1 d . . .
C80 C 0.4247(5) 0.47297(19) 0.7831(2) 0.0505(16) Uani 1 1 d . . .
H80 H 0.4738 0.4476 0.7785 0.061 Uiso 1 1 calc R . .
C81 C 0.4894(6) 0.5024(2) 0.8244(3) 0.0600(18) Uani 1 1 d . . .
C82 C 0.5000(8) 0.5479(3) 0.8200(3) 0.092(3) Uani 1 1 d . . .
H82 H 0.4648 0.5626 0.7891 0.111 Uiso 1 1 calc R . .
C83 C 0.5622(10) 0.5721(3) 0.8609(5) 0.124(4) Uani 1 1 d . . .
H83 H 0.5709 0.6032 0.8579 0.148 Uiso 1 1 calc R . .
C84 C 0.6119(9) 0.5500(4) 0.9068(4) 0.105(3) Uani 1 1 d . . .
H84 H 0.6538 0.5665 0.9349 0.127 Uiso 1 1 calc R . .
C85 C 0.6017(7) 0.5074(3) 0.9113(3) 0.084(2) Uani 1 1 d . . .
H85 H 0.6347 0.4931 0.9429 0.101 Uiso 1 1 calc R . .
C86 C 0.5433(6) 0.4831(3) 0.8707(3) 0.069(2) Uani 1 1 d . . .
H86 H 0.5395 0.4518 0.8744 0.082 Uiso 1 1 calc R . .
C87 C 0.3187(5) 0.4536(2) 0.7962(2) 0.0494(15) Uani 1 1 d . . .
C88 C 0.2977(6) 0.4085(2) 0.7900(2) 0.0527(17) Uani 1 1 d . . .
H88 H 0.3490 0.3897 0.7783 0.063 Uiso 1 1 calc R . .
C89 C 0.2016(7) 0.3910(2) 0.8009(3) 0.0635(19) Uani 1 1 d . . .
H89 H 0.1867 0.3602 0.7967 0.076 Uiso 1 1 calc R . .
C90 C 0.1289(6) 0.4178(2) 0.8177(3) 0.0638(19) Uani 1 1 d . . .
H90 H 0.0626 0.4056 0.8246 0.077 Uiso 1 1 calc R . .
C91 C 0.1494(6) 0.4627(2) 0.8249(3) 0.066(2) Uani 1 1 d . . .
H91 H 0.0981 0.4811 0.8372 0.080 Uiso 1 1 calc R . .
C92 C 0.2445(6) 0.4805(2) 0.8142(3) 0.0587(18) Uani 1 1 d . . .
H92 H 0.2594 0.5112 0.8191 0.070 Uiso 1 1 calc R . .
C101 C 0.3237(6) 0.2478(4) 0.2778(3) 0.101(3) Uani 1 1 d G A -1
C102 C 0.3432(11) 0.2087(3) 0.3060(4) 0.147(5) Uani 1 1 d G A -1
H102 H 0.2825 0.1912 0.3112 0.177 Uiso 1 1 calc R A -1
C103 C 0.4516(14) 0.1951(4) 0.3264(4) 0.200(9) Uani 1 1 d G A -1
H103 H 0.4650 0.1683 0.3457 0.241 Uiso 1 1 calc R A -1
C104 C 0.5405(9) 0.2206(6) 0.3187(4) 0.290(19) Uani 1 1 d G A -1
H104 H 0.6146 0.2113 0.3327 0.348 Uiso 1 1 calc R A -1
C105 C 0.5209(7) 0.2597(5) 0.2905(4) 0.258(17) Uani 1 1 d G A -1
H105 H 0.5816 0.2771 0.2853 0.309 Uiso 1 1 calc R A -1
C106 C 0.4125(10) 0.2733(4) 0.2701(3) 0.201(9) Uani 1 1 d G A -1
H106 H 0.3991 0.3000 0.2508 0.241 Uiso 1 1 calc R A -1
C107 C 0.2170(13) 0.2663(6) 0.2561(6) 0.195(7) Uani 1 1 d . A -1
H10D H 0.1796 0.2482 0.2268 0.293 Uiso 1 1 calc R A -1
H10E H 0.2261 0.2966 0.2444 0.293 Uiso 1 1 calc R A -1
H10F H 0.1721 0.2668 0.2824 0.293 Uiso 1 1 calc R A -1
C111 C 0.229(3) 0.3871(6) 0.3004(10) 0.153(12) Uani 0.50 1 d PDU . .
H11A H 0.2442 0.4156 0.2857 0.230 Uiso 0.50 1 calc PR . .
H11B H 0.2237 0.3638 0.2743 0.230 Uiso 0.50 1 calc PR . .
H11C H 0.2884 0.3800 0.3302 0.230 Uiso 0.50 1 calc PR . .
C112 C 0.139(2) 0.3896(7) 0.3145(11) 0.145(11) Uani 0.50 1 d PDU . .
H11D H 0.1319 0.3581 0.3239 0.174 Uiso 0.50 1 calc PR . .
H11E H 0.0883 0.3923 0.2800 0.174 Uiso 0.50 1 calc PR . .
C113 C 0.0772(19) 0.4064(6) 0.3411(9) 0.099(7) Uani 0.50 1 d PDU . .
H11F H 0.1349 0.4227 0.3661 0.119 Uiso 0.50 1 calc PR . .
H11G H 0.0421 0.4295 0.3164 0.119 Uiso 0.50 1 calc PR . .
C114 C 0.005(3) 0.4045(9) 0.3675(16) 0.32(3) Uani 0.50 1 d PDU . .
H11H H 0.0512 0.3970 0.4020 0.379 Uiso 0.50 1 calc PR . .
H11I H -0.0331 0.3765 0.3549 0.379 Uiso 0.50 1 calc PR . .
C115 C -0.076(2) 0.4271(10) 0.3802(11) 0.198(17) Uani 0.50 1 d PDU . .
H11J H -0.1353 0.4052 0.3804 0.238 Uiso 0.50 1 calc PR . .
H11K H -0.0472 0.4357 0.4167 0.238 Uiso 0.50 1 calc PR . .
C116 C -0.1256(14) 0.4616(5) 0.3585(11) 0.132(10) Uani 0.50 1 d PDU . .
H11L H -0.0876 0.4882 0.3745 0.198 Uiso 0.50 1 calc PR . .
H11M H -0.2027 0.4617 0.3626 0.198 Uiso 0.50 1 calc PR . .
H11N H -0.1248 0.4613 0.3216 0.198 Uiso 0.50 1 calc PR . .


_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 O1 1.974(4) . ?
Mg1 N5 1.996(6) . ?
Mg1 N1 2.033(5) . ?
Mg1 N2 2.057(4) . ?
Mg1 C1 2.827(5) . ?
Mg1 C4 2.844(6) . ?
Mg2 O2 1.953(4) . ?
Mg2 N3 2.021(5) . ?
Mg2 N4 2.046(4) . ?
Mg2 N6 2.117(6) . ?
Mg2 C50 2.840(5) . ?
N1 C1 1.334(7) . ?
N1 C6 1.459(7) . ?
N2 C4 1.337(6) . ?
N2 C18 1.444(7) . ?
N3 C50 1.326(7) . ?
N3 C55 1.457(7) . ?
N4 C53 1.321(6) . ?
N4 C67 1.453(7) . ?
N5 C30 1.188(8) . ?
N6 C79 1.114(7) . ?
O1 C44 1.454(9) . ?
O1 B1 1.527(7) . ?
O2 C47 1.426(9) . ?
O2 B1 1.538(8) . ?
C1 C3 1.408(8) . ?
C1 C2 1.526(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.407(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.491(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C14 1.406(8) . ?
C6 C7 1.407(9) . ?
C7 C11 1.407(9) . ?
C7 C8 1.511(9) . ?
C8 C10 1.513(10) . ?
C8 C9 1.557(9) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.387(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.342(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.529(9) . ?
C15 C17 1.521(9) . ?
C15 C16 1.529(9) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.396(9) . ?
C18 C26 1.399(8) . ?
C19 C23 1.412(8) . ?
C19 C20 1.524(10) . ?
C20 C22 1.517(10) . ?
C20 C21 1.570(14) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.359(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.507(10) . ?
C27 C29 1.509(10) . ?
C27 C28 1.532(10) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.395(9) . ?
C31 C38 1.448(9) . ?
C31 C32 1.465(8) . ?
C32 C33 1.393(9) . ?
C32 C37 1.399(9) . ?
C33 C34 1.397(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.352(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.407(9) . ?
C38 C43 1.424(8) . ?
C39 C40 1.379(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.363(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
B1 H44A 0.9900 . ?
B1 H44B 0.9900 . ?
C44 C47 1.437(11) . ?
C44 C45 1.465(9) . ?
C44 C46 1.724(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.495(11) . ?
C47 C48 1.681(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.396(8) . ?
C50 C51 1.514(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.421(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.522(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.391(7) . ?
C55 C63 1.400(8) . ?
C56 C60 1.402(9) . ?
C56 C57 1.522(8) . ?
C57 C58 1.510(8) . ?
C57 C59 1.548(8) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.373(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.394(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.523(8) . ?
C64 C65 1.527(9) . ?
C64 C66 1.531(9) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.407(9) . ?
C67 C75 1.413(9) . ?
C68 C72 1.414(9) . ?
C68 C69 1.516(10) . ?
C69 C70 1.532(10) . ?
C69 C71 1.540(10) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.367(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.367(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.522(10) . ?
C76 C78 1.538(9) . ?
C76 C77 1.542(10) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.496(10) . ?
C80 C81 1.498(9) . ?
C80 C87 1.539(8) . ?
C80 H80 1.0000 . ?
C81 C82 1.390(10) . ?
C81 C86 1.390(10) . ?
C82 C83 1.391(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.405(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.301(13) . ?
C84 H84 0.9500 . ?
C85 C86 1.371(11) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C92 1.383(9) . ?
C87 C88 1.389(8) . ?
C88 C89 1.385(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.352(9) . ?
C89 H89 0.9500 . ?
C90 C91 1.385(10) . ?
C90 H90 0.9500 . ?
C91 C92 1.375(9) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.429(16) . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C111 C112 1.244(15) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 C113 1.252(14) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C113 C114 1.245(14) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C114 C115 1.313(14) . ?
C114 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C115 C116 1.281(15) . ?
C115 H11J 0.9900 . ?
C115 H11K 0.9900 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg2 N3 126.4(2) . . ?
O2 Mg2 N4 127.65(18) . . ?
N3 Mg2 N4 93.44(18) . . ?
O2 Mg2 N6 97.01(19) . . ?
N3 Mg2 N6 103.53(19) . . ?
N4 Mg2 N6 105.5(2) . . ?
O2 Mg2 C50 151.3(2) . . ?
N3 Mg2 C50 25.13(17) . . ?
N4 Mg2 C50 75.25(17) . . ?
N6 Mg2 C50 91.65(18) . . ?
O1 Mg1 N5 103.31(19) . . ?
O1 Mg1 N1 124.0(2) . . ?
N5 Mg1 N1 105.7(2) . . ?
O1 Mg1 N2 121.29(18) . . ?
N5 Mg1 N2 107.3(2) . . ?
N1 Mg1 N2 93.76(18) . . ?
O1 Mg1 C1 149.8(2) . . ?
N5 Mg1 C1 92.74(19) . . ?
N1 Mg1 C1 25.84(18) . . ?
N2 Mg1 C1 76.28(17) . . ?
O1 Mg1 C4 147.12(18) . . ?
N5 Mg1 C4 94.0(2) . . ?
N1 Mg1 C4 75.97(18) . . ?
N2 Mg1 C4 25.83(16) . . ?
C1 Mg1 C4 53.78(17) . . ?
C1 N1 C6 116.8(4) . . ?
C1 N1 Mg1 112.6(4) . . ?
C6 N1 Mg1 128.7(3) . . ?
C4 N2 C18 118.7(4) . . ?
C4 N2 Mg1 112.1(3) . . ?
C18 N2 Mg1 128.1(3) . . ?
C50 N3 C55 118.9(4) . . ?
C50 N3 Mg2 114.5(4) . . ?
C55 N3 Mg2 125.7(3) . . ?
C53 N4 C67 118.4(4) . . ?
C53 N4 Mg2 115.7(3) . . ?
C67 N4 Mg2 124.5(3) . . ?
C30 N5 Mg1 175.3(5) . . ?
C79 N6 Mg2 166.9(5) . . ?
C44 O1 B1 108.5(4) . . ?
C44 O1 Mg1 128.0(3) . . ?
B1 O1 Mg1 122.8(4) . . ?
C47 O2 B1 108.0(4) . . ?
C47 O2 Mg2 126.7(4) . . ?
B1 O2 Mg2 124.4(4) . . ?
N1 C1 C3 122.4(5) . . ?
N1 C1 C2 121.1(5) . . ?
C3 C1 C2 116.4(5) . . ?
N1 C1 Mg1 41.6(3) . . ?
C3 C1 Mg1 83.6(3) . . ?
C2 C1 Mg1 152.7(4) . . ?
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 . . ?
C4 C3 C1 131.3(5) . . ?
C4 C3 H3 114.3 . . ?
C1 C3 H3 114.3 . . ?
N2 C4 C3 122.6(5) . . ?
N2 C4 C5 121.2(5) . . ?
C3 C4 C5 116.2(5) . . ?
N2 C4 Mg1 42.1(2) . . ?
C3 C4 Mg1 83.0(3) . . ?
C5 C4 Mg1 155.0(4) . . ?
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 . . ?
C14 C6 C7 121.2(6) . . ?
C14 C6 N1 120.0(6) . . ?
C7 C6 N1 118.7(5) . . ?
C11 C7 C6 117.4(6) . . ?
C11 C7 C8 121.2(7) . . ?
C6 C7 C8 121.4(6) . . ?
C7 C8 C10 113.5(6) . . ?
C7 C8 C9 110.1(6) . . ?
C10 C8 C9 110.1(6) . . ?
C7 C8 H8 107.7 . . ?
C10 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 120.8(7) . . ?
C12 C11 H11 119.6 . . ?
C7 C11 H11 119.6 . . ?
C13 C12 C11 121.1(7) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121.1(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C6 118.3(6) . . ?
C13 C14 C15 119.8(5) . . ?
C6 C14 C15 121.8(5) . . ?
C17 C15 C14 112.5(6) . . ?
C17 C15 C16 110.7(6) . . ?
C14 C15 C16 109.0(6) . . ?
C17 C15 H15 108.2 . . ?
C14 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C26 121.9(5) . . ?
C19 C18 N2 118.9(5) . . ?
C26 C18 N2 119.2(5) . . ?
C18 C19 C23 117.5(6) . . ?
C18 C19 C20 123.7(5) . . ?
C23 C19 C20 118.8(6) . . ?
C22 C20 C19 111.7(7) . . ?
C22 C20 C21 106.5(7) . . ?
C19 C20 C21 112.6(6) . . ?
C22 C20 H20 108.7 . . ?
C19 C20 H20 108.7 . . ?
C21 C20 H20 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C19 C23 H23 119.3 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 122.7(7) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C18 116.9(6) . . ?
C25 C26 C27 121.0(6) . . ?
C18 C26 C27 122.0(5) . . ?
C26 C27 C29 114.3(6) . . ?
C26 C27 C28 111.2(6) . . ?
C29 C27 C28 109.2(6) . . ?
C26 C27 H27 107.3 . . ?
C29 C27 H27 107.3 . . ?
C28 C27 H27 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 177.7(6) . . ?
C30 C31 C38 117.1(5) . . ?
C30 C31 C32 116.5(6) . . ?
C38 C31 C32 126.1(6) . . ?
C33 C32 C37 116.6(6) . . ?
C33 C32 C31 120.6(6) . . ?
C37 C32 C31 122.8(6) . . ?
C32 C33 C34 121.3(7) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.6(8) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.3(8) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 122.1(7) . . ?
C36 C37 H37 118.9 . . ?
C32 C37 H37 118.9 . . ?
C39 C38 C43 115.0(6) . . ?
C39 C38 C31 124.2(6) . . ?
C43 C38 C31 120.7(6) . . ?
C40 C39 C38 122.5(7) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C41 C40 C39 120.8(7) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.9(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 119.8(6) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C38 122.0(6) . . ?
C42 C43 H43 119.0 . . ?
C38 C43 H43 119.0 . . ?
O1 B1 O2 100.7(5) . . ?
O1 B1 H44A 111.6 . . ?
O2 B1 H44A 111.6 . . ?
O1 B1 H44B 111.6 . . ?
O2 B1 H44B 111.6 . . ?
H44A B1 H44B 109.4 . . ?
C47 C44 O1 104.8(7) . . ?
C47 C44 C45 123.9(8) . . ?
O1 C44 C45 110.8(6) . . ?
C47 C44 C46 101.5(8) . . ?
O1 C44 C46 106.1(6) . . ?
C45 C44 C46 108.2(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C47 C44 106.1(6) . . ?
O2 C47 C49 110.8(6) . . ?
C44 C47 C49 120.0(9) . . ?
O2 C47 C48 107.2(8) . . ?
C44 C47 C48 100.8(8) . . ?
C49 C47 C48 110.9(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 C52 123.9(5) . . ?
N3 C50 C51 119.7(5) . . ?
C52 C50 C51 116.4(5) . . ?
N3 C50 Mg2 40.3(3) . . ?
C52 C50 Mg2 86.5(3) . . ?
C51 C50 Mg2 151.9(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 C53 129.6(5) . . ?
C50 C52 H52 115.2 . . ?
C53 C52 H52 115.2 . . ?
N4 C53 C52 123.1(5) . . ?
N4 C53 C54 121.1(5) . . ?
C52 C53 C54 115.8(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C63 121.6(5) . . ?
C56 C55 N3 120.1(5) . . ?
C63 C55 N3 118.2(4) . . ?
C55 C56 C60 117.7(6) . . ?
C55 C56 C57 123.5(5) . . ?
C60 C56 C57 118.8(5) . . ?
C58 C57 C56 113.0(5) . . ?
C58 C57 C59 109.3(5) . . ?
C56 C57 C59 109.8(5) . . ?
C58 C57 H57 108.2 . . ?
C56 C57 H57 108.2 . . ?
C59 C57 H57 108.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C56 121.7(6) . . ?
C61 C60 H60 119.2 . . ?
C56 C60 H60 119.2 . . ?
C60 C61 C62 119.8(6) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C63 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C55 118.5(5) . . ?
C62 C63 C64 120.9(6) . . ?
C55 C63 C64 120.6(5) . . ?
C63 C64 C65 113.9(6) . . ?
C63 C64 C66 110.6(5) . . ?
C65 C64 C66 108.1(6) . . ?
C63 C64 H64 108.0 . . ?
C65 C64 H64 108.0 . . ?
C66 C64 H64 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C75 121.3(6) . . ?
C68 C67 N4 119.2(6) . . ?
C75 C67 N4 119.5(6) . . ?
C67 C68 C72 117.1(7) . . ?
C67 C68 C69 122.1(5) . . ?
C72 C68 C69 120.8(7) . . ?
C68 C69 C70 114.0(6) . . ?
C68 C69 C71 110.6(6) . . ?
C70 C69 C71 110.8(6) . . ?
C68 C69 H69 107.0 . . ?
C70 C69 H69 107.0 . . ?
C71 C69 H69 107.0 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C68 121.7(7) . . ?
C73 C72 H72 119.1 . . ?
C68 C72 H72 119.1 . . ?
C74 C73 C72 119.7(6) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C75 122.5(7) . . ?
C73 C74 H74 118.8 . . ?
C75 C74 H74 118.8 . . ?
C74 C75 C67 117.7(7) . . ?
C74 C75 C76 120.2(6) . . ?
C67 C75 C76 122.1(5) . . ?
C75 C76 C78 110.6(6) . . ?
C75 C76 C77 112.7(6) . . ?
C78 C76 C77 109.6(6) . . ?
C75 C76 H76 107.9 . . ?
C78 C76 H76 107.9 . . ?
C77 C76 H76 107.9 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N6 C79 C80 177.4(6) . . ?
C79 C80 C81 112.6(5) . . ?
C79 C80 C87 107.4(5) . . ?
C81 C80 C87 113.8(5) . . ?
C79 C80 H80 107.6 . . ?
C81 C80 H80 107.6 . . ?
C87 C80 H80 107.6 . . ?
C82 C81 C86 117.0(7) . . ?
C82 C81 C80 124.7(7) . . ?
C86 C81 C80 118.3(6) . . ?
C81 C82 C83 120.0(10) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 119.2(9) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C85 C84 C83 121.2(9) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
C84 C85 C86 120.1(9) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 122.5(8) . . ?
C85 C86 H86 118.8 . . ?
C81 C86 H86 118.8 . . ?
C92 C87 C88 119.8(6) . . ?
C92 C87 C80 120.8(6) . . ?
C88 C87 C80 119.4(5) . . ?
C89 C88 C87 119.6(6) . . ?
C89 C88 H88 120.2 . . ?
C87 C88 H88 120.2 . . ?
C90 C89 C88 120.0(6) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C91 121.2(7) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C92 C91 C90 119.3(7) . . ?
C92 C91 H91 120.3 . . ?
C90 C91 H91 120.3 . . ?
C91 C92 C87 120.1(6) . . ?
C91 C92 H92 120.0 . . ?
C87 C92 H92 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 125.8(11) . . ?
C106 C101 C107 114.2(11) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C112 C111 H11A 109.5 . . ?
C112 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C112 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C111 C112 C113 152(3) . . ?
C111 C112 H11D 98.6 . . ?
C113 C112 H11D 98.6 . . ?
C111 C112 H11E 98.6 . . ?
C113 C112 H11E 98.6 . . ?
H11D C112 H11E 103.8 . . ?
C114 C113 C112 153(3) . . ?
C114 C113 H11F 98.2 . . ?
C112 C113 H11F 98.2 . . ?
C114 C113 H11G 98.2 . . ?
C112 C113 H11G 98.2 . . ?
H11F C113 H11G 103.8 . . ?
C113 C114 C115 143(2) . . ?
C113 C114 H11H 101.3 . . ?
C115 C114 H11H 101.3 . . ?
C113 C114 H11I 101.3 . . ?
C115 C114 H11I 101.3 . . ?
H11H C114 H11I 104.5 . . ?
C116 C115 C114 128.7(14) . . ?
C116 C115 H11J 105.1 . . ?
C114 C115 H11J 105.1 . . ?
C116 C115 H11K 105.1 . . ?
C114 C115 H11K 105.1 . . ?
H11J C115 H11K 105.9 . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11L C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.057
