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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_compound_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Mg2 N4'
_chemical_formula_sum            'C54 H72 Mg2 N4'
_chemical_formula_weight         825.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.618(5)
_cell_length_b                   11.279(5)
_cell_length_c                   19.871(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.834(15)
_cell_angle_gamma                90.00
_cell_volume                     2376.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5655
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.56447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37443
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5407
_reflns_number_gt                4258
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_structure_solution    'SIR 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_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 > 2σ(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)+(0.0478P)²+0.8000P] 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         5407
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.95979(4) 0.53408(4) 0.91949(3) 0.01942(13) Uani 1 1 d . . .
N1 N 1.15214(11) 0.51232(10) 0.96344(7) 0.0192(3) Uani 1 1 d . . .
N2 N 1.09507(11) 0.61272(10) 1.03759(7) 0.0189(3) Uani 1 1 d . . .
C1 C 1.18469(13) 0.59136(12) 1.01990(8) 0.0186(3) Uani 1 1 d . . .
C2 C 1.30182(14) 0.77151(13) 1.01562(9) 0.0216(3) Uani 1 1 d . . .
C3 C 1.22633(15) 0.77968(13) 0.93244(9) 0.0260(3) Uani 1 1 d . . .
H3 H 1.1728 0.7173 0.9030 0.031 Uiso 1 1 calc R . .
C4 C 1.22995(17) 0.87997(14) 0.89285(10) 0.0317(4) Uani 1 1 d . . .
H4 H 1.1798 0.8838 0.8372 0.038 Uiso 1 1 calc R . .
C5 C 1.30797(17) 0.97372(14) 0.93609(12) 0.0350(4) Uani 1 1 d . . .
H5 H 1.3114 1.0403 0.9097 0.042 Uiso 1 1 calc R . .
C6 C 1.38095(16) 0.96816(14) 1.01884(11) 0.0339(4) Uani 1 1 d . . .
H6 H 1.4322 1.0319 1.0481 0.041 Uiso 1 1 calc R . .
C7 C 1.24063(13) 0.47518(12) 0.94066(8) 0.0194(3) Uani 1 1 d . . .
H7 H 1.2997 0.5405 0.9531 0.023 Uiso 1 1 calc R . .
C8 C 1.16980(14) 0.45195(13) 0.85089(9) 0.0228(3) Uani 1 1 d . . .
H8A H 1.1229 0.5223 0.8220 0.027 Uiso 1 1 calc R . .
H8B H 1.1101 0.3878 0.8369 0.027 Uiso 1 1 calc R . .
C9 C 1.26225(15) 0.41908(14) 0.82658(9) 0.0264(3) Uani 1 1 d . . .
H9A H 1.2157 0.4020 0.7697 0.032 Uiso 1 1 calc R . .
H9B H 1.3177 0.4857 0.8368 0.032 Uiso 1 1 calc R . .
C10 C 1.34074(15) 0.31121(14) 0.87323(9) 0.0260(3) Uani 1 1 d . . .
H10A H 1.2861 0.2425 0.8580 0.031 Uiso 1 1 calc R . .
H10B H 1.4024 0.2955 0.8595 0.031 Uiso 1 1 calc R . .
C11 C 1.40861(14) 0.33004(14) 0.96323(9) 0.0263(3) Uani 1 1 d . . .
H11A H 1.4721 0.3912 0.9797 0.032 Uiso 1 1 calc R . .
H11B H 1.4511 0.2573 0.9907 0.032 Uiso 1 1 calc R . .
C12 C 1.31704(14) 0.36645(13) 0.98761(9) 0.0234(3) Uani 1 1 d . . .
H12A H 1.2602 0.3012 0.9777 0.028 Uiso 1 1 calc R . .
H12B H 1.3641 0.3840 1.0445 0.028 Uiso 1 1 calc R . .
C13 C 1.10017(13) 0.72673(12) 1.07643(8) 0.0202(3) Uani 1 1 d . . .
H13 H 1.1693 0.7741 1.0816 0.024 Uiso 1 1 calc R . .
C14 C 0.97774(15) 0.79515(13) 1.02416(9) 0.0250(3) Uani 1 1 d . . .
H14A H 0.9072 0.7457 1.0134 0.030 Uiso 1 1 calc R . .
H14B H 0.9678 0.8136 0.9734 0.030 Uiso 1 1 calc R . .
C15 C 0.97522(16) 0.91054(14) 1.06403(9) 0.0289(3) Uani 1 1 d . . .
H15A H 1.0383 0.9645 1.0681 0.035 Uiso 1 1 calc R . .
H15B H 0.8933 0.9479 1.0308 0.035 Uiso 1 1 calc R . .
C16 C 1.00085(15) 0.88862(14) 1.14726(9) 0.0282(3) Uani 1 1 d . . .
H16A H 1.0039 0.9638 1.1720 0.034 Uiso 1 1 calc R . .
H16B H 0.9328 0.8419 1.1429 0.034 Uiso 1 1 calc R . .
C17 C 1.12522(16) 0.82338(14) 1.19944(9) 0.0309(4) Uani 1 1 d . . .
H17A H 1.1379 0.8068 1.2512 0.037 Uiso 1 1 calc R . .
H17B H 1.1940 0.8734 1.2080 0.037 Uiso 1 1 calc R . .
C18 C 1.12637(15) 0.70683(13) 1.16016(9) 0.0253(3) Uani 1 1 d . . .
H18A H 1.2080 0.6691 1.1934 0.030 Uiso 1 1 calc R . .
H18B H 1.0630 0.6539 1.1567 0.030 Uiso 1 1 calc R . .
C19 C 0.82972(15) 0.62678(14) 0.81136(9) 0.0273(3) Uani 1 1 d . . .
H19A H 0.8687 0.6995 0.8091 0.033 Uiso 1 1 calc R . .
H19B H 0.8109 0.5783 0.7658 0.033 Uiso 1 1 calc R . .
C20 C 0.71060(14) 0.65581(14) 0.80559(9) 0.0257(3) Uani 1 1 d . . .
C21 C 0.68708(16) 0.76845(14) 0.82512(9) 0.0296(4) Uani 1 1 d . . .
H21 H 0.7472 0.8278 0.8406 0.036 Uiso 1 1 calc R . .
C22 C 0.57689(17) 0.79376(16) 0.82205(10) 0.0350(4) Uani 1 1 d . . .
H22 H 0.5643 0.8693 0.8352 0.042 Uiso 1 1 calc R . .
C23 C 0.48549(16) 0.70746(17) 0.79962(10) 0.0365(4) Uani 1 1 d . . .
H23 H 0.4117 0.7244 0.7976 0.044 Uiso 1 1 calc R . .
C24 C 0.50588(16) 0.59526(17) 0.78016(10) 0.0350(4) Uani 1 1 d . . .
H24 H 0.4454 0.5363 0.7650 0.042 Uiso 1 1 calc R . .
C25 C 0.61620(15) 0.57076(15) 0.78330(9) 0.0297(4) Uani 1 1 d . . .
H25 H 0.6280 0.4949 0.7701 0.036 Uiso 1 1 calc R . .
C26 C 1.37815(14) 0.86799(13) 1.05862(10) 0.0267(3) Uani 1 1 d . . .
H30 H 1.4275 0.8652 1.1143 0.032 Uiso 1 1 calc R . .
C28 C 1.30759(13) 0.65976(13) 1.06085(8) 0.0212(3) Uani 1 1 d . . .
H10C H 1.3737 0.6085 1.0665 0.025 Uiso 1 1 calc R . .
H10D H 1.3299 0.6819 1.1142 0.025 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.1012(16) . ?
Mg1 C19 2.1399(17) . ?
Mg1 N2 2.1420(14) 3_767 ?
Mg1 N2 2.2054(14) . ?
N1 C1 1.3125(18) . ?
N1 C7 1.4749(17) . ?
N2 C1 1.3753(18) . ?
N2 C13 1.4831(18) . ?
N2 Mg1 2.1420(14) 3_767 ?
C1 C28 1.515(2) . ?
C2 C3 1.393(2) . ?
C2 C26 1.396(2) . ?
C2 C28 1.527(2) . ?
C3 C4 1.393(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C26 1.390(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.523(2) . ?
C7 C12 1.526(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.530(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.525(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.522(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.531(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.523(2) . ?
C13 C18 1.527(2) . ?
C13 H13 0.9800 . ?
C14 C15 1.533(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.524(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.521(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.533(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.481(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.401(2) . ?
C20 C21 1.406(2) . ?
C21 C22 1.388(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H30 0.9300 . ?
C28 H10C 0.9700 . ?
C28 H10D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 C19 123.96(6) . . ?
N1 Mg1 N2 107.10(5) . 3_767 ?
C19 Mg1 N2 122.68(6) . 3_767 ?
N1 Mg1 N2 63.35(5) . . ?
C19 Mg1 N2 126.99(6) . . ?
N2 Mg1 N2 96.77(5) 3_767 . ?
C1 N1 C7 121.14(12) . . ?
C1 N1 Mg1 91.81(9) . . ?
C7 N1 Mg1 143.29(10) . . ?
C1 N2 C13 118.37(11) . . ?
C1 N2 Mg1 117.02(9) . 3_767 ?
C13 N2 Mg1 113.28(9) . 3_767 ?
C1 N2 Mg1 85.81(9) . . ?
C13 N2 Mg1 133.84(9) . . ?
Mg1 N2 Mg1 83.23(5) 3_767 . ?
N1 C1 N2 114.70(12) . . ?
N1 C1 C28 124.06(12) . . ?
N2 C1 C28 121.18(12) . . ?
C3 C2 C26 118.39(14) . . ?
C3 C2 C28 122.47(13) . . ?
C26 C2 C28 119.10(14) . . ?
C4 C3 C2 120.88(15) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.06(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.68(15) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C26 120.46(15) . . ?
C5 C6 H6 119.8 . . ?
C26 C6 H6 119.8 . . ?
N1 C7 C8 110.31(12) . . ?
N1 C7 C12 111.91(11) . . ?
C8 C7 C12 110.66(12) . . ?
N1 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C12 C7 H7 107.9 . . ?
C7 C8 C9 110.34(12) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.88(12) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.66(12) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.64(13) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 110.92(12) . . ?
C7 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 110.04(12) . . ?
N2 C13 C18 111.24(12) . . ?
C14 C13 C18 110.96(12) . . ?
N2 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C18 C13 H13 108.2 . . ?
C13 C14 C15 112.04(13) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 111.81(13) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 110.59(13) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.02(13) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C13 C18 C17 111.88(12) . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 Mg1 112.30(10) . . ?
C20 C19 H19A 109.1 . . ?
Mg1 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
Mg1 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C25 C20 C21 115.80(15) . . ?
C25 C20 C19 121.76(15) . . ?
C21 C20 C19 122.39(15) . . ?
C22 C21 C20 122.00(16) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C23 C22 C21 120.60(16) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 118.86(16) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 120.16(17) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 122.57(16) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
C6 C26 C2 120.48(15) . . ?
C6 C26 H30 119.8 . . ?
C2 C26 H30 119.8 . . ?
C1 C28 C2 113.34(12) . . ?
C1 C28 H10C 108.9 . . ?
C2 C28 H10C 108.9 . . ?
C1 C28 H10D 108.9 . . ?
C2 C28 H10D 108.9 . . ?
H10C C28 H10D 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 1019669'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 Mg2 N4'
_chemical_formula_sum            'C42 H56 Mg2 N4'
_chemical_formula_weight         665.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.896(5)
_cell_length_b                   16.810(5)
_cell_length_c                   18.609(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.741(5)
_cell_angle_gamma                90
_cell_volume                     3883(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    12523
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      30.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.58604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            95565
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         30.44
_reflns_number_total             11748
_reflns_number_gt                9584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_structure_solution    'SIR 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep-32
_computing_publication_material  WinGX

_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)+(0.0523P)²+1.0286P] 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         11748
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.10209(3) 0.45764(2) 0.532978(19) 0.01794(8) Uani 1 1 d . . .
Mg2 Mg 0.56108(3) 0.04779(2) 0.457872(19) 0.01752(8) Uani 1 1 d . . .
N1 N 0.17159(7) 0.56924(5) 0.52608(5) 0.01977(17) Uani 1 1 d . . .
N2 N 0.03824(6) 0.52376(5) 0.42880(4) 0.01701(15) Uani 1 1 d . . .
N3 N 0.60681(6) -0.02415(5) 0.55946(4) 0.01660(15) Uani 1 1 d . . .
N4 N 0.63816(7) -0.06026(5) 0.44995(5) 0.01831(16) Uani 1 1 d . . .
C1 C 0.11953(7) 0.57839(6) 0.45575(5) 0.01652(17) Uani 1 1 d . . .
C2 C 0.01478(8) 0.50274(7) 0.34839(5) 0.0220(2) Uani 1 1 d . . .
H2 H 0.0655 0.5315 0.3270 0.026 Uiso 1 1 calc R . .
C3 C 0.03261(11) 0.41349(8) 0.34134(7) 0.0380(3) Uani 1 1 d . . .
H3A H 0.1070 0.4010 0.3638 0.057 Uiso 1 1 calc R . .
H3B H 0.0136 0.3989 0.2895 0.057 Uiso 1 1 calc R . .
H3C H -0.0116 0.3845 0.3663 0.057 Uiso 1 1 calc R . .
C4 C -0.09943(9) 0.52559(7) 0.30509(6) 0.0261(2) Uani 1 1 d . . .
H4A H -0.1502 0.4964 0.3242 0.039 Uiso 1 1 calc R . .
H4B H -0.1103 0.5132 0.2532 0.039 Uiso 1 1 calc R . .
H4C H -0.1098 0.5816 0.3106 0.039 Uiso 1 1 calc R . .
C5 C 0.26095(9) 0.62151(7) 0.56417(6) 0.0249(2) Uani 1 1 d . . .
H5 H 0.2791 0.6562 0.5270 0.030 Uiso 1 1 calc R . .
C6 C 0.23000(11) 0.67299(8) 0.62215(7) 0.0350(3) Uani 1 1 d . . .
H6A H 0.1681 0.7045 0.5984 0.053 Uiso 1 1 calc R . .
H6B H 0.2890 0.7074 0.6453 0.053 Uiso 1 1 calc R . .
H6C H 0.2133 0.6396 0.6594 0.053 Uiso 1 1 calc R . .
C7 C 0.35802(10) 0.56871(8) 0.59909(8) 0.0370(3) Uani 1 1 d . . .
H7A H 0.3396 0.5320 0.6332 0.055 Uiso 1 1 calc R . .
H7B H 0.4173 0.6013 0.6255 0.055 Uiso 1 1 calc R . .
H7C H 0.3781 0.5397 0.5605 0.055 Uiso 1 1 calc R . .
C8 C 0.14181(8) 0.64488(6) 0.40661(6) 0.01986(19) Uani 1 1 d . . .
H9A H 0.0781 0.6521 0.3651 0.024 Uiso 1 1 calc R . .
H9B H 0.1527 0.6937 0.4354 0.024 Uiso 1 1 calc R . .
C9 C 0.23779(8) 0.63305(6) 0.37525(5) 0.01773(18) Uani 1 1 d . . .
C10 C 0.29691(9) 0.56302(7) 0.38400(7) 0.0258(2) Uani 1 1 d . . .
H11 H 0.2783 0.5210 0.4106 0.031 Uiso 1 1 calc R . .
C11 C 0.38406(10) 0.55492(8) 0.35334(8) 0.0326(3) Uani 1 1 d . . .
H12 H 0.4228 0.5076 0.3593 0.039 Uiso 1 1 calc R . .
C12 C 0.41250(10) 0.61722(8) 0.31418(7) 0.0339(3) Uani 1 1 d . . .
H13 H 0.4707 0.6120 0.2940 0.041 Uiso 1 1 calc R . .
C13 C 0.35406(10) 0.68763(8) 0.30502(7) 0.0299(2) Uani 1 1 d . . .
H14 H 0.3731 0.7296 0.2786 0.036 Uiso 1 1 calc R . .
C14 C 0.26732(8) 0.69551(6) 0.33523(6) 0.0218(2) Uani 1 1 d . . .
H15 H 0.2284 0.7428 0.3288 0.026 Uiso 1 1 calc R . .
C15 C 0.18685(10) 0.34603(7) 0.54930(8) 0.0334(3) Uani 1 1 d . . .
H16A H 0.2005 0.3297 0.5027 0.040 Uiso 1 1 calc R . .
H16B H 0.2558 0.3529 0.5860 0.040 Uiso 1 1 calc R . .
C16 C 0.12511(9) 0.28301(6) 0.57495(6) 0.0257(2) Uani 1 1 d . . .
C17 C 0.04309(10) 0.24000(7) 0.52490(7) 0.0318(3) Uani 1 1 d . . .
H21 H 0.0287 0.2504 0.4741 0.038 Uiso 1 1 calc R . .
C18 C -0.01727(11) 0.18240(7) 0.54894(8) 0.0353(3) Uani 1 1 d . . .
H20 H -0.0707 0.1549 0.5142 0.042 Uiso 1 1 calc R . .
C19 C 0.00157(11) 0.16562(7) 0.62435(8) 0.0337(3) Uani 1 1 d . . .
H19 H -0.0392 0.1275 0.6406 0.040 Uiso 1 1 calc R . .
C20 C 0.08232(10) 0.20686(7) 0.67498(7) 0.0289(2) Uani 1 1 d . . .
H18 H 0.0961 0.1960 0.7257 0.035 Uiso 1 1 calc R . .
C21 C 0.14295(9) 0.26425(6) 0.65100(6) 0.0255(2) Uani 1 1 d . . .
H17 H 0.1968 0.2910 0.6862 0.031 Uiso 1 1 calc R . .
C22 C 0.65842(7) -0.07464(6) 0.52140(5) 0.01633(17) Uani 1 1 d . . .
C23 C 0.72770(8) -0.14314(6) 0.56094(6) 0.01862(18) Uani 1 1 d . . .
H50A H 0.6970 -0.1627 0.5998 0.022 Uiso 1 1 calc R . .
H50B H 0.7232 -0.1859 0.5253 0.022 Uiso 1 1 calc R . .
C24 C 0.84595(8) -0.12486(6) 0.59611(5) 0.01745(18) Uani 1 1 d . . .
C25 C 0.90437(9) -0.17673(6) 0.65090(6) 0.0233(2) Uani 1 1 d . . .
H25 H 0.8696 -0.2198 0.6655 0.028 Uiso 1 1 calc R . .
C26 C 1.01332(9) -0.16501(7) 0.68382(6) 0.0285(2) Uani 1 1 d . . .
H26 H 1.0511 -0.2003 0.7200 0.034 Uiso 1 1 calc R . .
C27 C 1.06614(9) -0.10071(8) 0.66291(7) 0.0296(2) Uani 1 1 d . . .
H27 H 1.1392 -0.0927 0.6850 0.036 Uiso 1 1 calc R . .
C28 C 1.00906(9) -0.04850(7) 0.60874(7) 0.0276(2) Uani 1 1 d . . .
H28 H 1.0440 -0.0053 0.5946 0.033 Uiso 1 1 calc R . .
C29 C 0.89927(8) -0.06067(6) 0.57534(6) 0.0230(2) Uani 1 1 d . . .
H29 H 0.8616 -0.0255 0.5389 0.028 Uiso 1 1 calc R . .
C30 C 0.66406(8) -0.00630(6) 0.63844(5) 0.01950(18) Uani 1 1 d . . .
H31 H 0.7287 -0.0397 0.6530 0.023 Uiso 1 1 calc R . .
C31 C 0.59419(10) -0.02441(8) 0.69048(6) 0.0294(2) Uani 1 1 d . . .
H32A H 0.5729 -0.0793 0.6855 0.044 Uiso 1 1 calc R . .
H32B H 0.5312 0.0087 0.6777 0.044 Uiso 1 1 calc R . .
H32C H 0.6344 -0.0141 0.7411 0.044 Uiso 1 1 calc R . .
C32 C 0.69921(10) 0.08072(7) 0.64481(7) 0.0308(2) Uani 1 1 d . . .
H33A H 0.6371 0.1142 0.6276 0.046 Uiso 1 1 calc R . .
H33B H 0.7480 0.0897 0.6148 0.046 Uiso 1 1 calc R . .
H33C H 0.7346 0.0930 0.6960 0.046 Uiso 1 1 calc R . .
C33 C 0.68251(8) -0.11011(6) 0.40033(6) 0.02068(19) Uani 1 1 d . . .
H34 H 0.7494 -0.1348 0.4299 0.025 Uiso 1 1 calc R . .
C34 C 0.70876(9) -0.05620(7) 0.34164(7) 0.0274(2) Uani 1 1 d . . .
H35A H 0.7537 -0.0132 0.3659 0.041 Uiso 1 1 calc R . .
H35B H 0.6432 -0.0352 0.3096 0.041 Uiso 1 1 calc R . .
H35C H 0.7459 -0.0863 0.3125 0.041 Uiso 1 1 calc R . .
C35 C 0.60323(9) -0.17572(7) 0.36485(6) 0.0263(2) Uani 1 1 d . . .
H36A H 0.5393 -0.1523 0.3329 0.039 Uiso 1 1 calc R . .
H36B H 0.5847 -0.2060 0.4033 0.039 Uiso 1 1 calc R . .
H36C H 0.6358 -0.2101 0.3360 0.039 Uiso 1 1 calc R . .
C36 C 0.62031(9) 0.16065(7) 0.43204(7) 0.0279(2) Uani 1 1 d . . .
H43A H 0.6817 0.1763 0.4726 0.033 Uiso 1 1 calc R . .
H43B H 0.6446 0.1554 0.3873 0.033 Uiso 1 1 calc R . .
C37 C 0.53666(8) 0.22349(6) 0.42025(6) 0.02090(19) Uani 1 1 d . . .
C38 C 0.46989(9) 0.24250(6) 0.34913(6) 0.0234(2) Uani 1 1 d . . .
H41 H 0.4812 0.2172 0.3075 0.028 Uiso 1 1 calc R . .
C39 C 0.38724(9) 0.29815(7) 0.33928(7) 0.0275(2) Uani 1 1 d . . .
H40 H 0.3438 0.3088 0.2915 0.033 Uiso 1 1 calc R . .
C40 C 0.36906(9) 0.33785(7) 0.40003(8) 0.0306(2) Uani 1 1 d . . .
H39 H 0.3134 0.3746 0.3935 0.037 Uiso 1 1 calc R . .
C41 C 0.43549(10) 0.32174(7) 0.47065(7) 0.0302(2) Uani 1 1 d . . .
H38 H 0.4251 0.3488 0.5118 0.036 Uiso 1 1 calc R . .
C42 C 0.51710(9) 0.26581(7) 0.48068(6) 0.0257(2) Uani 1 1 d . . .
H37 H 0.5602 0.2559 0.5287 0.031 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 N1 2.0980(10) . ?
Mg1 N2 2.1395(11) 3_566 ?
Mg1 C15 2.1509(13) . ?
Mg1 N2 2.1922(10) . ?
Mg2 N4 2.0949(10) . ?
Mg2 N3 2.1380(12) 3_656 ?
Mg2 C36 2.1478(12) . ?
Mg2 N3 2.1861(10) . ?
N1 C1 1.3079(13) . ?
N1 C5 1.4694(13) . ?
N2 C1 1.3815(13) . ?
N2 C2 1.4864(13) . ?
N2 Mg1 2.1395(11) 3_566 ?
N3 C22 1.3859(12) . ?
N3 C30 1.4854(13) . ?
N3 Mg2 2.1380(12) 3_656 ?
N4 C22 1.3061(13) . ?
N4 C33 1.4726(13) . ?
C1 C8 1.5201(13) . ?
C2 C4 1.5239(16) . ?
C2 C3 1.5288(18) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.5186(17) . ?
C5 C7 1.5283(18) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.5179(14) . ?
C8 H9A 0.9700 . ?
C8 H9B 0.9700 . ?
C9 C10 1.3879(15) . ?
C9 C14 1.3986(14) . ?
C10 C11 1.3984(16) . ?
C10 H11 0.9300 . ?
C11 C12 1.3811(18) . ?
C11 H12 0.9300 . ?
C12 C13 1.3886(19) . ?
C12 H13 0.9300 . ?
C13 C14 1.3879(16) . ?
C13 H14 0.9300 . ?
C14 H15 0.9300 . ?
C15 C16 1.4799(17) . ?
C15 H16A 0.9700 . ?
C15 H16B 0.9700 . ?
C16 C17 1.4051(18) . ?
C16 C21 1.4066(16) . ?
C17 C18 1.3902(19) . ?
C17 H21 0.9300 . ?
C18 C19 1.387(2) . ?
C18 H20 0.9300 . ?
C19 C20 1.3858(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.3894(16) . ?
C20 H18 0.9300 . ?
C21 H17 0.9300 . ?
C22 C23 1.5195(13) . ?
C23 C24 1.5189(14) . ?
C23 H50A 0.9700 . ?
C23 H50B 0.9700 . ?
C24 C29 1.3894(15) . ?
C24 C25 1.3967(14) . ?
C25 C26 1.3861(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.3884(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.3877(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.3983(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.5216(15) . ?
C30 C32 1.5265(16) . ?
C30 H31 0.9800 . ?
C31 H32A 0.9600 . ?
C31 H32B 0.9600 . ?
C31 H32C 0.9600 . ?
C32 H33A 0.9600 . ?
C32 H33B 0.9600 . ?
C32 H33C 0.9600 . ?
C33 C34 1.5261(15) . ?
C33 C35 1.5268(15) . ?
C33 H34 0.9800 . ?
C34 H35A 0.9600 . ?
C34 H35B 0.9600 . ?
C34 H35C 0.9600 . ?
C35 H36A 0.9600 . ?
C35 H36B 0.9600 . ?
C35 H36C 0.9600 . ?
C36 C37 1.4831(15) . ?
C36 H43A 0.9700 . ?
C36 H43B 0.9700 . ?
C37 C38 1.4059(15) . ?
C37 C42 1.4101(16) . ?
C38 C39 1.3924(16) . ?
C38 H41 0.9300 . ?
C39 C40 1.3864(18) . ?
C39 H40 0.9300 . ?
C40 C41 1.3869(19) . ?
C40 H39 0.9300 . ?
C41 C42 1.3855(17) . ?
C41 H38 0.9300 . ?
C42 H37 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 107.67(4) . 3_566 ?
N1 Mg1 C15 125.41(5) . . ?
N2 Mg1 C15 121.59(4) 3_566 . ?
N1 Mg1 N2 63.69(3) . . ?
N2 Mg1 N2 94.09(4) 3_566 . ?
C15 Mg1 N2 128.44(5) . . ?
N4 Mg2 N3 107.98(4) . 3_656 ?
N4 Mg2 C36 123.08(5) . . ?
N3 Mg2 C36 122.51(4) 3_656 . ?
N4 Mg2 N3 63.86(4) . . ?
N3 Mg2 N3 92.99(3) 3_656 . ?
C36 Mg2 N3 130.79(4) . . ?
C1 N1 C5 122.33(8) . . ?
C1 N1 Mg1 93.12(6) . . ?
C5 N1 Mg1 142.88(7) . . ?
C1 N2 C2 116.79(8) . . ?
C1 N2 Mg1 114.15(7) . 3_566 ?
C2 N2 Mg1 114.19(6) . 3_566 ?
C1 N2 Mg1 87.14(6) . . ?
C2 N2 Mg1 134.01(7) . . ?
Mg1 N2 Mg1 85.91(4) 3_566 . ?
C22 N3 C30 116.79(8) . . ?
C22 N3 Mg2 114.59(6) . 3_656 ?
C30 N3 Mg2 113.45(6) . 3_656 ?
C22 N3 Mg2 87.20(6) . . ?
C30 N3 Mg2 133.55(7) . . ?
Mg2 N3 Mg2 87.01(3) 3_656 . ?
C22 N4 C33 121.91(8) . . ?
C22 N4 Mg2 93.24(6) . . ?
C33 N4 Mg2 144.09(7) . . ?
N1 C1 N2 114.72(8) . . ?
N1 C1 C8 123.98(9) . . ?
N2 C1 C8 121.27(9) . . ?
N2 C2 C4 112.09(8) . . ?
N2 C2 C3 108.98(9) . . ?
C4 C2 C3 110.38(10) . . ?
N2 C2 H2 108.4 . . ?
C4 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
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 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 111.14(9) . . ?
N1 C5 C7 107.61(10) . . ?
C6 C5 C7 111.82(10) . . ?
N1 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C7 C5 H5 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C1 116.23(8) . . ?
C9 C8 H9A 108.2 . . ?
C1 C8 H9A 108.2 . . ?
C9 C8 H9B 108.2 . . ?
C1 C8 H9B 108.2 . . ?
H9A C8 H9B 107.4 . . ?
C10 C9 C14 118.62(9) . . ?
C10 C9 C8 123.04(9) . . ?
C14 C9 C8 118.33(9) . . ?
C9 C10 C11 120.76(10) . . ?
C9 C10 H11 119.6 . . ?
C11 C10 H11 119.6 . . ?
C12 C11 C10 119.96(11) . . ?
C12 C11 H12 120.0 . . ?
C10 C11 H12 120.0 . . ?
C11 C12 C13 119.88(10) . . ?
C11 C12 H13 120.1 . . ?
C13 C12 H13 120.1 . . ?
C14 C13 C12 120.12(10) . . ?
C14 C13 H14 119.9 . . ?
C12 C13 H14 119.9 . . ?
C13 C14 C9 120.65(10) . . ?
C13 C14 H15 119.7 . . ?
C9 C14 H15 119.7 . . ?
C16 C15 Mg1 111.88(8) . . ?
C16 C15 H16A 109.2 . . ?
Mg1 C15 H16A 109.2 . . ?
C16 C15 H16B 109.2 . . ?
Mg1 C15 H16B 109.2 . . ?
H16A C15 H16B 107.9 . . ?
C17 C16 C21 116.09(11) . . ?
C17 C16 C15 121.91(11) . . ?
C21 C16 C15 121.97(12) . . ?
C18 C17 C16 122.11(11) . . ?
C18 C17 H21 118.9 . . ?
C16 C17 H21 118.9 . . ?
C19 C18 C17 120.51(12) . . ?
C19 C18 H20 119.7 . . ?
C17 C18 H20 119.7 . . ?
C18 C19 C20 118.64(12) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C21 120.90(11) . . ?
C19 C20 H18 119.5 . . ?
C21 C20 H18 119.5 . . ?
C20 C21 C16 121.75(11) . . ?
C20 C21 H17 119.1 . . ?
C16 C21 H17 119.1 . . ?
N4 C22 N3 114.57(8) . . ?
N4 C22 C23 124.20(9) . . ?
N3 C22 C23 121.15(9) . . ?
C24 C23 C22 116.43(8) . . ?
C24 C23 H50A 108.2 . . ?
C22 C23 H50A 108.2 . . ?
C24 C23 H50B 108.2 . . ?
C22 C23 H50B 108.2 . . ?
H50A C23 H50B 107.3 . . ?
C29 C24 C25 118.57(9) . . ?
C29 C24 C23 123.50(9) . . ?
C25 C24 C23 117.90(9) . . ?
C26 C25 C24 121.02(10) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.16(11) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.47(11) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 120.27(11) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.51(10) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
N3 C30 C31 111.60(9) . . ?
N3 C30 C32 109.13(8) . . ?
C31 C30 C32 110.91(9) . . ?
N3 C30 H31 108.4 . . ?
C31 C30 H31 108.4 . . ?
C32 C30 H31 108.4 . . ?
C30 C31 H32A 109.5 . . ?
C30 C31 H32B 109.5 . . ?
H32A C31 H32B 109.5 . . ?
C30 C31 H32C 109.5 . . ?
H32A C31 H32C 109.5 . . ?
H32B C31 H32C 109.5 . . ?
C30 C32 H33A 109.5 . . ?
C30 C32 H33B 109.5 . . ?
H33A C32 H33B 109.5 . . ?
C30 C32 H33C 109.5 . . ?
H33A C32 H33C 109.5 . . ?
H33B C32 H33C 109.5 . . ?
N4 C33 C34 108.06(9) . . ?
N4 C33 C35 110.72(8) . . ?
C34 C33 C35 111.84(9) . . ?
N4 C33 H34 108.7 . . ?
C34 C33 H34 108.7 . . ?
C35 C33 H34 108.7 . . ?
C33 C34 H35A 109.5 . . ?
C33 C34 H35B 109.5 . . ?
H35A C34 H35B 109.5 . . ?
C33 C34 H35C 109.5 . . ?
H35A C34 H35C 109.5 . . ?
H35B C34 H35C 109.5 . . ?
C33 C35 H36A 109.5 . . ?
C33 C35 H36B 109.5 . . ?
H36A C35 H36B 109.5 . . ?
C33 C35 H36C 109.5 . . ?
H36A C35 H36C 109.5 . . ?
H36B C35 H36C 109.5 . . ?
C37 C36 Mg2 111.95(7) . . ?
C37 C36 H43A 109.2 . . ?
Mg2 C36 H43A 109.2 . . ?
C37 C36 H43B 109.2 . . ?
Mg2 C36 H43B 109.2 . . ?
H43A C36 H43B 107.9 . . ?
C38 C37 C42 116.08(10) . . ?
C38 C37 C36 122.43(10) . . ?
C42 C37 C36 121.44(10) . . ?
C39 C38 C37 121.87(10) . . ?
C39 C38 H41 119.1 . . ?
C37 C38 H41 119.1 . . ?
C40 C39 C38 120.59(11) . . ?
C40 C39 H40 119.7 . . ?
C38 C39 H40 119.7 . . ?
C41 C40 C39 118.75(11) . . ?
C41 C40 H39 120.6 . . ?
C39 C40 H39 120.6 . . ?
C40 C41 C42 120.76(11) . . ?
C40 C41 H38 119.6 . . ?
C42 C41 H38 119.6 . . ?
C41 C42 C37 121.91(11) . . ?
C41 C42 H37 119.0 . . ?
C37 C42 H37 119.0 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.44
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 1019670'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H50 Mg N4'
_chemical_formula_sum            'C32 H50 Mg N4'
_chemical_formula_weight         515.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   20.441(5)
_cell_length_b                   11.399(5)
_cell_length_c                   27.842(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6487(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8652
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.17971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60136
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.5
_reflns_number_total             7404
_reflns_number_gt                4176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_structure_solution    'SIR 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep-32
_computing_publication_material  WinGX

_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)+(0.1308P)²+0.9356P] 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         7404
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2439
_refine_ls_wR_factor_gt          0.2485
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 -0.03364(6) 0.65405(12) -0.14544(5) 0.0312(4) Uani 1 1 d . . .
N1 N 0.02848(16) 0.5177(3) -0.13015(13) 0.0323(8) Uani 1 1 d . . .
N2 N 0.04480(16) 0.6422(3) -0.19072(12) 0.0310(8) Uani 1 1 d . . .
N3 N -0.07414(15) 0.7812(3) -0.10241(12) 0.0317(8) Uani 1 1 d . . .
N4 N -0.13185(16) 0.6777(3) -0.15523(12) 0.0317(8) Uani 1 1 d . . .
C1 C 0.06798(19) 0.5480(3) -0.16685(15) 0.0294(10) Uani 1 1 d . . .
C2 C 0.13141(19) 0.4848(4) -0.17925(16) 0.0328(10) Uani 1 1 d . . .
H2A H 0.1382 0.4904 -0.2137 0.039 Uiso 1 1 calc R . .
H2B H 0.1262 0.4024 -0.1715 0.039 Uiso 1 1 calc R . .
C3 C 0.1927(2) 0.5301(4) -0.15407(15) 0.0323(10) Uani 1 1 d . . .
C4 C 0.2500(2) 0.4657(4) -0.15884(17) 0.0417(11) Uani 1 1 d . . .
H4 H 0.2498 0.3983 -0.1777 0.050 Uiso 1 1 calc R . .
C5 C 0.3071(2) 0.4989(5) -0.13646(19) 0.0549(14) Uani 1 1 d . . .
H5 H 0.3447 0.4536 -0.1399 0.066 Uiso 1 1 calc R . .
C6 C 0.3087(2) 0.5998(5) -0.10876(18) 0.0503(13) Uani 1 1 d . . .
H6 H 0.3474 0.6239 -0.0942 0.060 Uiso 1 1 calc R . .
C7 C 0.2519(2) 0.6640(4) -0.10300(17) 0.0466(12) Uani 1 1 d . . .
H7 H 0.2523 0.7305 -0.0837 0.056 Uiso 1 1 calc R . .
C8 C 0.1946(2) 0.6308(4) -0.12559(17) 0.0428(12) Uani 1 1 d . . .
H8 H 0.1570 0.6758 -0.1218 0.051 Uiso 1 1 calc R . .
C9 C 0.0362(2) 0.4233(4) -0.09463(17) 0.0385(11) Uani 1 1 d . . .
C10 C -0.0225(3) 0.4393(5) -0.06091(19) 0.0589(15) Uani 1 1 d . . .
H10A H -0.0205 0.5154 -0.0462 0.088 Uiso 1 1 calc R . .
H10B H -0.0215 0.3800 -0.0364 0.088 Uiso 1 1 calc R . .
H10C H -0.0623 0.4324 -0.0790 0.088 Uiso 1 1 calc R . .
C11 C 0.0292(3) 0.3009(4) -0.1171(2) 0.0662(17) Uani 1 1 d . . .
H11A H -0.0102 0.2976 -0.1358 0.099 Uiso 1 1 calc R . .
H11B H 0.0274 0.2429 -0.0921 0.099 Uiso 1 1 calc R . .
H11C H 0.0661 0.2855 -0.1375 0.099 Uiso 1 1 calc R . .
C12 C 0.0982(2) 0.4323(5) -0.06510(18) 0.0544(14) Uani 1 1 d . . .
H12A H 0.1353 0.4150 -0.0850 0.082 Uiso 1 1 calc R . .
H12B H 0.0963 0.3772 -0.0391 0.082 Uiso 1 1 calc R . .
H12C H 0.1022 0.5103 -0.0525 0.082 Uiso 1 1 calc R . .
C13 C 0.0682(2) 0.6925(4) -0.23634(15) 0.0333(10) Uani 1 1 d . . .
C14 C 0.0252(2) 0.8013(4) -0.24440(17) 0.0419(12) Uani 1 1 d . . .
H14A H -0.0198 0.7778 -0.2470 0.063 Uiso 1 1 calc R . .
H14B H 0.0383 0.8400 -0.2735 0.063 Uiso 1 1 calc R . .
H14C H 0.0302 0.8542 -0.2178 0.063 Uiso 1 1 calc R . .
C15 C 0.1395(2) 0.7336(4) -0.23492(17) 0.0410(11) Uani 1 1 d . . .
H15A H 0.1455 0.7868 -0.2086 0.061 Uiso 1 1 calc R . .
H15B H 0.1501 0.7726 -0.2645 0.061 Uiso 1 1 calc R . .
H15C H 0.1678 0.6670 -0.2308 0.061 Uiso 1 1 calc R . .
C16 C 0.0570(2) 0.6081(4) -0.27900(16) 0.0458(12) Uani 1 1 d . . .
H16A H 0.0839 0.5397 -0.2751 0.069 Uiso 1 1 calc R . .
H16B H 0.0684 0.6470 -0.3084 0.069 Uiso 1 1 calc R . .
H16C H 0.0119 0.5852 -0.2800 0.069 Uiso 1 1 calc R . .
C17 C -0.13299(18) 0.7625(3) -0.12167(15) 0.0278(9) Uani 1 1 d . . .
C18 C -0.19535(19) 0.8238(4) -0.10588(15) 0.0317(10) Uani 1 1 d . . .
H18A H -0.2230 0.8357 -0.1338 0.038 Uiso 1 1 calc R . .
H18B H -0.1841 0.9005 -0.0933 0.038 Uiso 1 1 calc R . .
C19 C -0.23445(19) 0.7570(4) -0.06776(15) 0.0323(10) Uani 1 1 d . . .
C20 C -0.2114(2) 0.6552(4) -0.04550(16) 0.0366(10) Uani 1 1 d . . .
H20 H -0.1708 0.6249 -0.0541 0.044 Uiso 1 1 calc R . .
C21 C -0.2487(2) 0.5985(4) -0.01049(16) 0.0374(11) Uani 1 1 d . . .
H21 H -0.2330 0.5309 0.0042 0.045 Uiso 1 1 calc R . .
C22 C -0.3088(2) 0.6433(4) 0.00209(17) 0.0421(11) Uani 1 1 d . . .
H22 H -0.3337 0.6055 0.0254 0.051 Uiso 1 1 calc R . .
C23 C -0.3325(2) 0.7431(4) -0.01932(18) 0.0465(12) Uani 1 1 d . . .
H23 H -0.3731 0.7729 -0.0104 0.056 Uiso 1 1 calc R . .
C24 C -0.2954(2) 0.7995(4) -0.05451(16) 0.0388(11) Uani 1 1 d . . .
H24 H -0.3119 0.8665 -0.0693 0.047 Uiso 1 1 calc R . .
C25 C -0.1828(2) 0.6469(4) -0.19065(16) 0.0352(10) Uani 1 1 d . . .
C26 C -0.1555(3) 0.5392(4) -0.21638(18) 0.0536(14) Uani 1 1 d . . .
H26A H -0.1146 0.5588 -0.2314 0.080 Uiso 1 1 calc R . .
H26B H -0.1860 0.5136 -0.2404 0.080 Uiso 1 1 calc R . .
H26C H -0.1486 0.4773 -0.1935 0.080 Uiso 1 1 calc R . .
C27 C -0.1906(2) 0.7463(4) -0.22756(16) 0.0443(12) Uani 1 1 d . . .
H27A H -0.2078 0.8148 -0.2119 0.067 Uiso 1 1 calc R . .
H27B H -0.2202 0.7219 -0.2524 0.067 Uiso 1 1 calc R . .
H27C H -0.1488 0.7643 -0.2414 0.067 Uiso 1 1 calc R . .
C28 C -0.2490(2) 0.6114(4) -0.16932(17) 0.0431(12) Uani 1 1 d . . .
H28A H -0.2423 0.5564 -0.1437 0.065 Uiso 1 1 calc R . .
H28B H -0.2754 0.5757 -0.1938 0.065 Uiso 1 1 calc R . .
H28C H -0.2709 0.6797 -0.1571 0.065 Uiso 1 1 calc R . .
C29 C -0.0549(2) 0.8703(4) -0.06661(15) 0.0344(10) Uani 1 1 d . . .
C30 C -0.0579(2) 0.9945(4) -0.08781(17) 0.0466(12) Uani 1 1 d . . .
H30A H -0.0339 0.9966 -0.1174 0.070 Uiso 1 1 calc R . .
H30B H -0.0391 1.0491 -0.0655 0.070 Uiso 1 1 calc R . .
H30C H -0.1027 1.0153 -0.0938 0.070 Uiso 1 1 calc R . .
C31 C -0.0928(2) 0.8643(4) -0.01955(16) 0.0428(12) Uani 1 1 d . . .
H31A H -0.1365 0.8924 -0.0246 0.064 Uiso 1 1 calc R . .
H31B H -0.0714 0.9122 0.0041 0.064 Uiso 1 1 calc R . .
H31C H -0.0942 0.7846 -0.0085 0.064 Uiso 1 1 calc R . .
C32 C 0.0169(2) 0.8415(5) -0.05604(19) 0.0518(14) Uani 1 1 d . . .
H32A H 0.0200 0.7633 -0.0434 0.078 Uiso 1 1 calc R . .
H32B H 0.0337 0.8961 -0.0329 0.078 Uiso 1 1 calc R . .
H32C H 0.0419 0.8470 -0.0851 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N4 2.044(3) . ?
Mg1 N2 2.044(4) . ?
Mg1 N1 2.052(4) . ?
Mg1 N3 2.055(4) . ?
N1 C1 1.347(5) . ?
N1 C9 1.470(5) . ?
N2 C1 1.349(5) . ?
N2 C13 1.473(5) . ?
N3 C17 1.334(5) . ?
N3 C29 1.477(5) . ?
N4 C17 1.345(5) . ?
N4 C25 1.476(5) . ?
C1 C2 1.523(5) . ?
C2 C3 1.525(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.389(6) . ?
C3 C8 1.395(6) . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C12 1.514(6) . ?
C9 C10 1.535(7) . ?
C9 C11 1.537(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.531(6) . ?
C13 C14 1.538(6) . ?
C13 C16 1.545(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.519(5) . ?
C18 C19 1.531(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.387(6) . ?
C19 C20 1.398(6) . ?
C20 C21 1.396(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.528(6) . ?
C25 C28 1.534(6) . ?
C25 C27 1.538(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.524(6) . ?
C29 C32 1.531(6) . ?
C29 C30 1.534(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Mg1 N2 134.18(15) . . ?
N4 Mg1 N1 137.35(15) . . ?
N2 Mg1 N1 65.96(14) . . ?
N4 Mg1 N3 65.73(14) . . ?
N2 Mg1 N3 136.22(15) . . ?
N1 Mg1 N3 131.51(15) . . ?
C1 N1 C9 129.3(3) . . ?
C1 N1 Mg1 91.1(2) . . ?
C9 N1 Mg1 139.5(3) . . ?
C1 N2 C13 128.3(3) . . ?
C1 N2 Mg1 91.4(2) . . ?
C13 N2 Mg1 139.6(3) . . ?
C17 N3 C29 128.4(3) . . ?
C17 N3 Mg1 90.9(2) . . ?
C29 N3 Mg1 140.5(3) . . ?
C17 N4 C25 128.5(3) . . ?
C17 N4 Mg1 91.1(2) . . ?
C25 N4 Mg1 138.6(3) . . ?
N1 C1 N2 111.5(3) . . ?
N1 C1 C2 124.1(4) . . ?
N2 C1 C2 124.3(4) . . ?
C1 C2 C3 115.8(3) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C8 117.7(4) . . ?
C4 C3 C2 118.1(4) . . ?
C8 C3 C2 124.2(4) . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
N1 C9 C12 114.0(4) . . ?
N1 C9 C10 103.9(4) . . ?
C12 C9 C10 108.3(4) . . ?
N1 C9 C11 112.4(4) . . ?
C12 C9 C11 111.1(4) . . ?
C10 C9 C11 106.5(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C15 114.0(4) . . ?
N2 C13 C14 104.7(3) . . ?
C15 C13 C14 107.5(4) . . ?
N2 C13 C16 111.9(3) . . ?
C15 C13 C16 110.6(4) . . ?
C14 C13 C16 107.8(4) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 N4 112.2(3) . . ?
N3 C17 C18 124.5(4) . . ?
N4 C17 C18 123.1(3) . . ?
C17 C18 C19 114.2(3) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 C18 118.7(4) . . ?
C20 C19 C18 123.0(4) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 120.9(4) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
N4 C25 C26 104.3(3) . . ?
N4 C25 C28 115.3(4) . . ?
C26 C25 C28 107.0(4) . . ?
N4 C25 C27 110.2(3) . . ?
C26 C25 C27 108.5(4) . . ?
C28 C25 C27 111.2(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C31 114.4(3) . . ?
N3 C29 C32 103.7(3) . . ?
C31 C29 C32 108.2(4) . . ?
N3 C29 C30 111.3(3) . . ?
C31 C29 C30 110.6(4) . . ?
C32 C29 C30 108.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 1019671'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H86 Mg N4, C7 H8'
_chemical_formula_sum            'C73 H94 Mg N4'
_chemical_formula_weight         1051.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 '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 2/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'
'-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                   17.809(5)
_cell_length_b                   19.577(5)
_cell_length_c                   17.603(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.479(5)
_cell_angle_gamma                90
_cell_volume                     6070(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10562
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      ?30.530.5

_exptl_crystal_description       Plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.52771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61348
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         30.45
_reflns_number_total             9204
_reflns_number_gt                7686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_structure_solution    'SIR 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep-32
_computing_publication_material  WinGX

_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)+(0.0840P)²+3.6956P] 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         9204
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_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 0.0000 0.29704(2) 0.7500 0.01528(10) Uani 1 2 d S . .
N1 N -0.10928(4) 0.32060(4) 0.71455(5) 0.01682(16) Uani 1 1 d . . .
N2 N -0.00850(4) 0.25979(4) 0.63065(5) 0.01666(16) Uani 1 1 d . . .
C1 C -0.13257(5) 0.30694(5) 0.63402(5) 0.01832(18) Uani 1 1 d . . .
H8A H -0.1429 0.3502 0.6076 0.022 Uiso 1 1 calc R . .
H8B H -0.1797 0.2814 0.6283 0.022 Uiso 1 1 calc R . .
C2 C -0.07675(5) 0.26822(5) 0.59534(5) 0.01722(17) Uani 1 1 d . . .
C3 C -0.10635(6) 0.24383(5) 0.51480(5) 0.02078(19) Uani 1 1 d . . .
H15A H -0.0647 0.2436 0.4850 0.025 Uiso 1 1 calc R . .
H15B H -0.1438 0.2763 0.4910 0.025 Uiso 1 1 calc R . .
C4 C -0.14211(5) 0.17304(5) 0.51094(6) 0.02064(19) Uani 1 1 d . . .
C5 C -0.16930(7) 0.14268(6) 0.57313(6) 0.0272(2) Uani 1 1 d . . .
H21 H -0.1643 0.1654 0.6200 0.033 Uiso 1 1 calc R . .
C6 C -0.20381(7) 0.07877(7) 0.56588(8) 0.0333(3) Uani 1 1 d . . .
H20 H -0.2216 0.0591 0.6079 0.040 Uiso 1 1 calc R . .
C7 C -0.21175(7) 0.04426(6) 0.49632(8) 0.0328(3) Uani 1 1 d . . .
H19 H -0.2351 0.0017 0.4915 0.039 Uiso 1 1 calc R . .
C8 C -0.18470(7) 0.07367(6) 0.43412(7) 0.0293(2) Uani 1 1 d . . .
H18 H -0.1898 0.0508 0.3874 0.035 Uiso 1 1 calc R . .
C9 C -0.14985(6) 0.13739(6) 0.44143(6) 0.0243(2) Uani 1 1 d . . .
H17 H -0.1314 0.1565 0.3995 0.029 Uiso 1 1 calc R . .
C10 C 0.04640(5) 0.23193(5) 0.58556(5) 0.01900(18) Uani 1 1 d . . .
C11 C 0.08450(6) 0.27838(6) 0.54321(6) 0.0218(2) Uani 1 1 d . . .
C12 C 0.13221(6) 0.25143(7) 0.49431(6) 0.0290(2) Uani 1 1 d . . .
H5 H 0.1574 0.2810 0.4653 0.035 Uiso 1 1 calc R . .
C13 C 0.14265(7) 0.18162(7) 0.48830(7) 0.0327(3) Uani 1 1 d . . .
H4 H 0.1731 0.1646 0.4540 0.039 Uiso 1 1 calc R . .
C14 C 0.10792(7) 0.13725(6) 0.53322(6) 0.0297(2) Uani 1 1 d . . .
H3 H 0.1168 0.0906 0.5302 0.036 Uiso 1 1 calc R . .
C15 C 0.05952(6) 0.16131(6) 0.58338(6) 0.0228(2) Uani 1 1 d . . .
C16 C 0.02658(6) 0.11145(5) 0.63577(6) 0.0244(2) Uani 1 1 d . . .
H9 H -0.0154 0.1342 0.6558 0.029 Uiso 1 1 calc R . .
C17 C 0.08742(7) 0.09350(7) 0.70411(7) 0.0322(3) Uani 1 1 d . . .
H11A H 0.1302 0.0730 0.6856 0.048 Uiso 1 1 calc R . .
H11B H 0.0667 0.0620 0.7373 0.048 Uiso 1 1 calc R . .
H11C H 0.1034 0.1343 0.7321 0.048 Uiso 1 1 calc R . .
C18 C -0.00432(7) 0.04611(6) 0.59464(7) 0.0318(2) Uani 1 1 d . . .
H10A H -0.0374 0.0579 0.5484 0.048 Uiso 1 1 calc R . .
H10B H -0.0321 0.0204 0.6277 0.048 Uiso 1 1 calc R . .
H10C H 0.0372 0.0191 0.5821 0.048 Uiso 1 1 calc R . .
C19 C 0.07484(6) 0.35551(6) 0.54945(6) 0.0244(2) Uani 1 1 d . . .
H13 H 0.0614 0.3650 0.6004 0.029 Uiso 1 1 calc R . .
C20 C 0.14822(7) 0.39440(7) 0.54319(7) 0.0325(3) Uani 1 1 d . . .
H14A H 0.1888 0.3761 0.5794 0.049 Uiso 1 1 calc R . .
H14B H 0.1415 0.4419 0.5541 0.049 Uiso 1 1 calc R . .
H14C H 0.1604 0.3897 0.4921 0.049 Uiso 1 1 calc R . .
C21 C 0.01072(7) 0.38365(7) 0.48997(8) 0.0360(3) Uani 1 1 d . . .
H12A H 0.0199 0.3715 0.4393 0.054 Uiso 1 1 calc R . .
H12B H 0.0089 0.4325 0.4943 0.054 Uiso 1 1 calc R . .
H12C H -0.0368 0.3646 0.4990 0.054 Uiso 1 1 calc R . .
C22 C -0.17128(5) 0.35327(5) 0.74320(5) 0.01730(18) Uani 1 1 d . . .
C23 C -0.23580(5) 0.31507(5) 0.75752(6) 0.01981(19) Uani 1 1 d . . .
C24 C -0.29849(6) 0.34885(6) 0.77920(6) 0.0245(2) Uani 1 1 d . . .
H24 H -0.3405 0.3235 0.7882 0.029 Uiso 1 1 calc R . .
C25 C -0.29960(6) 0.41915(6) 0.78765(7) 0.0270(2) Uani 1 1 d . . .
H25 H -0.3419 0.4409 0.8018 0.032 Uiso 1 1 calc R . .
C26 C -0.23684(6) 0.45652(6) 0.77464(6) 0.0250(2) Uani 1 1 d . . .
H26 H -0.2371 0.5037 0.7807 0.030 Uiso 1 1 calc R . .
C27 C -0.17304(5) 0.42504(5) 0.75254(6) 0.02016(19) Uani 1 1 d . . .
C28 C -0.23932(6) 0.23767(5) 0.75031(6) 0.02158(19) Uani 1 1 d . . .
H2 H -0.1898 0.2215 0.7398 0.026 Uiso 1 1 calc R . .
C29 C -0.29982(6) 0.21399(6) 0.68414(7) 0.0267(2) Uani 1 1 d . . .
H29A H -0.3489 0.2292 0.6933 0.040 Uiso 1 1 calc R . .
H29B H -0.2994 0.1650 0.6811 0.040 Uiso 1 1 calc R . .
H29C H -0.2889 0.2330 0.6367 0.040 Uiso 1 1 calc R . .
C30 C -0.25524(7) 0.20431(7) 0.82480(7) 0.0323(3) Uani 1 1 d . . .
H30A H -0.2189 0.2202 0.8668 0.048 Uiso 1 1 calc R . .
H30B H -0.2513 0.1556 0.8206 0.048 Uiso 1 1 calc R . .
H30C H -0.3055 0.2162 0.8338 0.048 Uiso 1 1 calc R . .
C31 C -0.13283(7) 0.51521(7) 0.66543(8) 0.0346(3) Uani 1 1 d . . .
H31A H -0.1474 0.4863 0.6216 0.052 Uiso 1 1 calc R . .
H31B H -0.0913 0.5438 0.6563 0.052 Uiso 1 1 calc R . .
H31C H -0.1751 0.5432 0.6737 0.052 Uiso 1 1 calc R . .
C32 C -0.10833(6) 0.47083(5) 0.73665(6) 0.0225(2) Uani 1 1 d . . .
H32 H -0.0666 0.4415 0.7259 0.027 Uiso 1 1 calc R . .
C33 C -0.07913(7) 0.51468(6) 0.80666(7) 0.0322(2) Uani 1 1 d . . .
H33A H -0.1196 0.5430 0.8193 0.048 Uiso 1 1 calc R . .
H33B H -0.0382 0.5430 0.7952 0.048 Uiso 1 1 calc R . .
H33C H -0.0613 0.4856 0.8494 0.048 Uiso 1 1 calc R . .
C34 C 0.5000 0.18190(10) 0.7500 0.0441(5) Uani 1 2 d S . .
H34A H 0.5506 0.1656 0.7667 0.066 Uiso 0.50 1 calc PR . .
H34B H 0.4827 0.1656 0.6990 0.066 Uiso 0.50 1 calc PR . .
H34C H 0.4668 0.1656 0.7843 0.066 Uiso 0.50 1 calc PR . .
C35 C 0.5000 0.25821(9) 0.7500 0.0298(3) Uani 1 2 d S . .
C36 C 0.50542(6) 0.29478(7) 0.81867(7) 0.0306(2) Uani 1 1 d . . .
H36 H 0.5091 0.2714 0.8651 0.037 Uiso 1 1 calc R . .
C37 C 0.50538(7) 0.36551(7) 0.81847(7) 0.0315(2) Uani 1 1 d . . .
H37 H 0.5090 0.3892 0.8646 0.038 Uiso 1 1 calc R . .
C38 C 0.5000 0.40107(9) 0.7500 0.0314(3) Uani 1 2 d S . .
H38 H 0.5000 0.4486 0.7500 0.038 Uiso 1 2 calc SR . .


_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 N1 2.0079(9) . ?
Mg1 N1 2.0079(9) 2_556 ?
Mg1 N2 2.2079(10) 2_556 ?
Mg1 N2 2.2079(10) . ?
N1 C22 1.4306(12) . ?
N1 C1 1.4422(12) . ?
N2 C2 1.2915(13) . ?
N2 C10 1.4534(12) . ?
C1 C2 1.4919(13) . ?
C1 H8A 0.9700 . ?
C1 H8B 0.9700 . ?
C2 C3 1.5151(14) . ?
C3 C4 1.5225(15) . ?
C3 H15A 0.9700 . ?
C3 H15B 0.9700 . ?
C4 C5 1.3936(15) . ?
C4 C9 1.3978(14) . ?
C5 C6 1.3916(17) . ?
C5 H21 0.9300 . ?
C6 C7 1.3874(18) . ?
C6 H20 0.9300 . ?
C7 C8 1.3848(18) . ?
C7 H19 0.9300 . ?
C8 C9 1.3908(17) . ?
C8 H18 0.9300 . ?
C9 H17 0.9300 . ?
C10 C15 1.4036(15) . ?
C10 C11 1.4113(14) . ?
C11 C12 1.3990(14) . ?
C11 C19 1.5256(16) . ?
C12 C13 1.3854(19) . ?
C12 H5 0.9300 . ?
C13 C14 1.3808(18) . ?
C13 H4 0.9300 . ?
C14 C15 1.4032(14) . ?
C14 H3 0.9300 . ?
C15 C16 1.5189(16) . ?
C16 C18 1.5314(16) . ?
C16 C17 1.5363(16) . ?
C16 H9 0.9800 . ?
C17 H11A 0.9600 . ?
C17 H11B 0.9600 . ?
C17 H11C 0.9600 . ?
C18 H10A 0.9600 . ?
C18 H10B 0.9600 . ?
C18 H10C 0.9600 . ?
C19 C20 1.5304(16) . ?
C19 C21 1.5333(17) . ?
C19 H13 0.9800 . ?
C20 H14A 0.9600 . ?
C20 H14B 0.9600 . ?
C20 H14C 0.9600 . ?
C21 H12A 0.9600 . ?
C21 H12B 0.9600 . ?
C21 H12C 0.9600 . ?
C22 C27 1.4156(15) . ?
C22 C23 1.4242(13) . ?
C23 C24 1.3984(14) . ?
C23 C28 1.5210(15) . ?
C24 C25 1.3847(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.3830(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.3973(14) . ?
C26 H26 0.9300 . ?
C27 C32 1.5183(14) . ?
C28 C30 1.5283(15) . ?
C28 C29 1.5371(15) . ?
C28 H2 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.5348(17) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.5288(16) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.494(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.3959(16) . ?
C35 C36 1.3959(16) 2_656 ?
C36 C37 1.3847(18) . ?
C36 H36 0.9300 . ?
C37 C38 1.3829(16) . ?
C37 H37 0.9300 . ?
C38 C37 1.3829(16) 2_656 ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N1 153.44(6) . 2_556 ?
N1 Mg1 N2 107.39(3) . 2_556 ?
N1 Mg1 N2 81.54(3) 2_556 2_556 ?
N1 Mg1 N2 81.54(3) . . ?
N1 Mg1 N2 107.39(3) 2_556 . ?
N2 Mg1 N2 141.43(5) 2_556 . ?
C22 N1 C1 107.73(7) . . ?
C22 N1 Mg1 139.13(6) . . ?
C1 N1 Mg1 112.82(6) . . ?
C2 N2 C10 116.50(8) . . ?
C2 N2 Mg1 110.08(6) . . ?
C10 N2 Mg1 133.34(6) . . ?
N1 C1 C2 115.37(8) . . ?
N1 C1 H8A 108.4 . . ?
C2 C1 H8A 108.4 . . ?
N1 C1 H8B 108.4 . . ?
C2 C1 H8B 108.4 . . ?
H8A C1 H8B 107.5 . . ?
N2 C2 C1 119.23(9) . . ?
N2 C2 C3 125.66(9) . . ?
C1 C2 C3 115.07(8) . . ?
C2 C3 C4 114.46(8) . . ?
C2 C3 H15A 108.6 . . ?
C4 C3 H15A 108.6 . . ?
C2 C3 H15B 108.6 . . ?
C4 C3 H15B 108.6 . . ?
H15A C3 H15B 107.6 . . ?
C5 C4 C9 118.29(10) . . ?
C5 C4 C3 123.00(9) . . ?
C9 C4 C3 118.69(9) . . ?
C6 C5 C4 120.75(10) . . ?
C6 C5 H21 119.6 . . ?
C4 C5 H21 119.6 . . ?
C7 C6 C5 120.32(11) . . ?
C7 C6 H20 119.8 . . ?
C5 C6 H20 119.8 . . ?
C8 C7 C6 119.56(11) . . ?
C8 C7 H19 120.2 . . ?
C6 C7 H19 120.2 . . ?
C7 C8 C9 120.15(11) . . ?
C7 C8 H18 119.9 . . ?
C9 C8 H18 119.9 . . ?
C8 C9 C4 120.92(10) . . ?
C8 C9 H17 119.5 . . ?
C4 C9 H17 119.5 . . ?
C15 C10 C11 121.69(9) . . ?
C15 C10 N2 120.83(9) . . ?
C11 C10 N2 117.46(9) . . ?
C12 C11 C10 117.70(10) . . ?
C12 C11 C19 120.18(10) . . ?
C10 C11 C19 122.11(9) . . ?
C13 C12 C11 121.31(11) . . ?
C13 C12 H5 119.3 . . ?
C11 C12 H5 119.3 . . ?
C14 C13 C12 120.01(10) . . ?
C14 C13 H4 120.0 . . ?
C12 C13 H4 120.0 . . ?
C13 C14 C15 121.19(11) . . ?
C13 C14 H3 119.4 . . ?
C15 C14 H3 119.4 . . ?
C10 C15 C14 117.90(10) . . ?
C10 C15 C16 122.40(9) . . ?
C14 C15 C16 119.63(10) . . ?
C15 C16 C18 113.19(9) . . ?
C15 C16 C17 109.36(9) . . ?
C18 C16 C17 110.00(9) . . ?
C15 C16 H9 108.0 . . ?
C18 C16 H9 108.0 . . ?
C17 C16 H9 108.0 . . ?
C16 C17 H11A 109.5 . . ?
C16 C17 H11B 109.5 . . ?
H11A C17 H11B 109.5 . . ?
C16 C17 H11C 109.5 . . ?
H11A C17 H11C 109.5 . . ?
H11B C17 H11C 109.5 . . ?
C16 C18 H10A 109.5 . . ?
C16 C18 H10B 109.5 . . ?
H10A C18 H10B 109.5 . . ?
C16 C18 H10C 109.5 . . ?
H10A C18 H10C 109.5 . . ?
H10B C18 H10C 109.5 . . ?
C11 C19 C20 112.37(9) . . ?
C11 C19 C21 112.76(10) . . ?
C20 C19 C21 109.27(9) . . ?
C11 C19 H13 107.4 . . ?
C20 C19 H13 107.4 . . ?
C21 C19 H13 107.4 . . ?
C19 C20 H14A 109.5 . . ?
C19 C20 H14B 109.5 . . ?
H14A C20 H14B 109.5 . . ?
C19 C20 H14C 109.5 . . ?
H14A C20 H14C 109.5 . . ?
H14B C20 H14C 109.5 . . ?
C19 C21 H12A 109.5 . . ?
C19 C21 H12B 109.5 . . ?
H12A C21 H12B 109.5 . . ?
C19 C21 H12C 109.5 . . ?
H12A C21 H12C 109.5 . . ?
H12B C21 H12C 109.5 . . ?
C27 C22 C23 117.93(8) . . ?
C27 C22 N1 121.07(8) . . ?
C23 C22 N1 120.82(9) . . ?
C24 C23 C22 119.83(10) . . ?
C24 C23 C28 117.98(9) . . ?
C22 C23 C28 122.19(8) . . ?
C25 C24 C23 121.60(10) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 118.90(9) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 121.54(10) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 120.19(9) . . ?
C26 C27 C32 117.47(9) . . ?
C22 C27 C32 122.30(8) . . ?
C23 C28 C30 111.39(9) . . ?
C23 C28 C29 112.29(9) . . ?
C30 C28 C29 108.86(9) . . ?
C23 C28 H2 108.1 . . ?
C30 C28 H2 108.1 . . ?
C29 C28 H2 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 C33 111.11(9) . . ?
C27 C32 C31 110.65(9) . . ?
C33 C32 C31 111.26(10) . . ?
C27 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C31 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C36 118.30(16) . 2_656 ?
C36 C35 C34 120.85(8) . . ?
C36 C35 C34 120.85(8) 2_656 . ?
C37 C36 C35 120.71(12) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.36(12) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C37 119.56(16) 2_656 . ?
C37 C38 H38 120.2 2_656 . ?
C37 C38 H38 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.45
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.052

_database_code_depnum_ccdc_archive 'CCDC 1019672'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Mg N6'
_chemical_formula_sum            'C54 H72 Mg N6'
_chemical_formula_weight         829.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 '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                   11.569(5)
_cell_length_b                   12.971(5)
_cell_length_c                   16.674(5)
_cell_angle_alpha                100.146(5)
_cell_angle_beta                 93.771(5)
_cell_angle_gamma                100.240(5)
_cell_volume                     2411.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15782
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      30.48

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.84940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Higashi, H. (1995), ABSCOR: Program for Absorption Correction, Rigaku Corporation, Tokyo, Japan.'

_exptl_special_details           
;
 Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49598
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         30.48
_reflns_number_total             14648
_reflns_number_gt                4144
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_structure_solution    'SIR 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_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 > 2σ(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)+(0.0751P)²+0.0000P] 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         14648
_refine_ls_number_parameters     558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2408
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_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 0.71832(11) 0.18286(10) 0.26851(8) 0.0332(3) Uani 1 1 d . . .
N1 N 0.7736(3) 0.0829(2) 0.35164(19) 0.0311(8) Uani 1 1 d . . .
N2 N 0.5918(3) 0.1907(3) 0.3577(2) 0.0351(8) Uani 1 1 d . . .
N3 N 0.5825(3) 0.1534(3) 0.16622(19) 0.0364(8) Uani 1 1 d . . .
N4 N 0.7969(3) 0.0950(2) 0.17086(19) 0.0325(8) Uani 1 1 d . . .
N5 N 0.8170(3) 0.3475(2) 0.27636(19) 0.0351(8) Uani 1 1 d . . .
N6 N 0.8905(3) 0.3167(3) 0.1510(2) 0.0426(9) Uani 1 1 d . . .
H6 H 0.8821 0.2507 0.1553 0.051 Uiso 1 1 calc R . .
C1 C 0.8704(4) 0.3846(3) 0.2175(3) 0.0388(10) Uani 1 1 d . . .
C2 C 0.9178(4) 0.5034(3) 0.2201(2) 0.0382(10) Uani 1 1 d . . .
H2A H 0.9156 0.5166 0.1646 0.046 Uiso 1 1 calc R . .
H2B H 0.8667 0.5450 0.2496 0.046 Uiso 1 1 calc R . .
C3 C 1.0433(4) 0.5401(3) 0.2610(2) 0.0386(10) Uani 1 1 d . . .
C4 C 1.1318(4) 0.4813(4) 0.2456(3) 0.0506(12) Uani 1 1 d . . .
H4 H 1.1136 0.4138 0.2126 0.061 Uiso 1 1 calc R . .
C5 C 1.2474(4) 0.5233(4) 0.2796(3) 0.0588(14) Uani 1 1 d . . .
H5 H 1.3055 0.4831 0.2688 0.071 Uiso 1 1 calc R . .
C6 C 1.2771(4) 0.6218(4) 0.3283(3) 0.0569(14) Uani 1 1 d . . .
H6A H 1.3551 0.6498 0.3492 0.068 Uiso 1 1 calc R . .
C7 C 1.1897(5) 0.6794(4) 0.3460(3) 0.0563(14) Uani 1 1 d . . .
H7 H 1.2089 0.7462 0.3802 0.068 Uiso 1 1 calc R . .
C8 C 1.0727(4) 0.6391(3) 0.3136(3) 0.0458(11) Uani 1 1 d . . .
H8 H 1.0145 0.6783 0.3271 0.055 Uiso 1 1 calc R . .
C9 C 0.8073(4) 0.4288(3) 0.3496(2) 0.0363(10) Uani 1 1 d . . .
H9 H 0.8675 0.4922 0.3491 0.044 Uiso 1 1 calc R . .
C10 C 0.8323(4) 0.3916(3) 0.4289(2) 0.0384(10) Uani 1 1 d . . .
H10A H 0.9112 0.3759 0.4325 0.046 Uiso 1 1 calc R . .
H10B H 0.7763 0.3271 0.4310 0.046 Uiso 1 1 calc R . .
C11 C 0.8216(4) 0.4803(3) 0.4997(2) 0.0391(10) Uani 1 1 d . . .
H11A H 0.8388 0.4582 0.5511 0.047 Uiso 1 1 calc R . .
H11B H 0.8794 0.5436 0.4977 0.047 Uiso 1 1 calc R . .
C12 C 0.6996(4) 0.5073(4) 0.4968(3) 0.0513(12) Uani 1 1 d . . .
H12A H 0.6964 0.5642 0.5425 0.062 Uiso 1 1 calc R . .
H12B H 0.6418 0.4453 0.5018 0.062 Uiso 1 1 calc R . .
C13 C 0.6697(4) 0.5422(4) 0.4170(3) 0.0492(12) Uani 1 1 d . . .
H13A H 0.7193 0.6107 0.4164 0.059 Uiso 1 1 calc R . .
H13B H 0.5882 0.5512 0.4137 0.059 Uiso 1 1 calc R . .
C14 C 0.6875(3) 0.4614(3) 0.3428(2) 0.0381(10) Uani 1 1 d . . .
H14A H 0.6259 0.3984 0.3366 0.046 Uiso 1 1 calc R . .
H14B H 0.6798 0.4919 0.2941 0.046 Uiso 1 1 calc R . .
C15 C 0.9252(4) 0.3411(3) 0.0719(2) 0.0372(10) Uani 1 1 d . . .
H15 H 0.9744 0.4127 0.0822 0.045 Uiso 1 1 calc R . .
C16 C 0.9970(4) 0.2634(4) 0.0335(3) 0.0465(12) Uani 1 1 d . . .
H16A H 0.9512 0.1914 0.0254 0.056 Uiso 1 1 calc R . .
H16B H 1.0673 0.2674 0.0699 0.056 Uiso 1 1 calc R . .
C17 C 1.0325(4) 0.2883(4) -0.0487(3) 0.0544(13) Uani 1 1 d . . .
H17A H 1.0829 0.3583 -0.0401 0.065 Uiso 1 1 calc R . .
H17B H 1.0769 0.2363 -0.0734 0.065 Uiso 1 1 calc R . .
C18 C 0.9250(4) 0.2856(4) -0.1058(3) 0.0542(13) Uani 1 1 d . . .
H18A H 0.8790 0.2135 -0.1190 0.065 Uiso 1 1 calc R . .
H18B H 0.9498 0.3054 -0.1564 0.065 Uiso 1 1 calc R . .
C19 C 0.8487(4) 0.3614(4) -0.0677(3) 0.0509(12) Uani 1 1 d . . .
H19A H 0.7769 0.3526 -0.1037 0.061 Uiso 1 1 calc R . .
H19B H 0.8907 0.4343 -0.0624 0.061 Uiso 1 1 calc R . .
C20 C 0.8167(4) 0.3416(3) 0.0164(3) 0.0454(11) Uani 1 1 d . . .
H20A H 0.7766 0.3969 0.0412 0.055 Uiso 1 1 calc R . .
H20B H 0.7630 0.2735 0.0100 0.055 Uiso 1 1 calc R . .
C21 C 0.8914(4) 0.0492(3) 0.1535(2) 0.0360(10) Uani 1 1 d . . .
H21 H 0.9567 0.0548 0.1908 0.043 Uiso 1 1 calc R . .
C22 C 0.8790(4) -0.0067(3) 0.0738(3) 0.0409(11) Uani 1 1 d . . .
H22 H 0.9331 -0.0434 0.0485 0.049 Uiso 1 1 calc R . .
C23 C 0.7695(4) 0.0026(3) 0.0389(3) 0.0425(11) Uani 1 1 d . . .
H23 H 0.7355 -0.0271 -0.0141 0.051 Uiso 1 1 calc R . .
C24 C 0.7214(4) 0.0652(3) 0.0991(2) 0.0337(10) Uani 1 1 d . . .
C25 C 0.6107(4) 0.0975(3) 0.1002(2) 0.0354(10) Uani 1 1 d . . .
H25 H 0.5576 0.0785 0.0533 0.042 Uiso 1 1 calc R . .
C26 C 0.4612(3) 0.1661(3) 0.1671(2) 0.0359(10) Uani 1 1 d . . .
C27 C 0.3822(4) 0.0878(3) 0.1947(2) 0.0342(10) Uani 1 1 d . . .
C28 C 0.2661(4) 0.1007(3) 0.1974(2) 0.0427(11) Uani 1 1 d . . .
H28 H 0.2117 0.0496 0.2149 0.051 Uiso 1 1 calc R . .
C29 C 0.2298(4) 0.1881(4) 0.1747(3) 0.0450(11) Uani 1 1 d . . .
H29 H 0.1513 0.1949 0.1769 0.054 Uiso 1 1 calc R . .
C30 C 0.3092(4) 0.2659(4) 0.1486(3) 0.0453(11) Uani 1 1 d . . .
H30 H 0.2838 0.3246 0.1336 0.054 Uiso 1 1 calc R . .
C31 C 0.4266(3) 0.2563(3) 0.1448(2) 0.0358(10) Uani 1 1 d . . .
C32 C 0.5122(4) 0.3388(3) 0.1128(2) 0.0379(10) Uani 1 1 d . . .
H32 H 0.5927 0.3324 0.1303 0.045 Uiso 1 1 calc R . .
C33 C 0.4984(4) 0.4533(4) 0.1439(3) 0.0535(13) Uani 1 1 d . . .
H33A H 0.4245 0.4643 0.1205 0.080 Uiso 1 1 calc R . .
H33B H 0.5620 0.5018 0.1284 0.080 Uiso 1 1 calc R . .
H33C H 0.4999 0.4661 0.2025 0.080 Uiso 1 1 calc R . .
C34 C 0.4953(4) 0.3143(4) 0.0179(2) 0.0506(12) Uani 1 1 d . . .
H34A H 0.5118 0.2448 -0.0018 0.076 Uiso 1 1 calc R . .
H34B H 0.5483 0.3669 -0.0027 0.076 Uiso 1 1 calc R . .
H34C H 0.4154 0.3159 -0.0005 0.076 Uiso 1 1 calc R . .
C35 C 0.4215(4) -0.0087(3) 0.2183(2) 0.0373(10) Uani 1 1 d . . .
H35 H 0.5072 0.0099 0.2326 0.045 Uiso 1 1 calc R . .
C36 C 0.3656(4) -0.0432(3) 0.2920(3) 0.0453(11) Uani 1 1 d . . .
H36A H 0.3744 0.0175 0.3358 0.068 Uiso 1 1 calc R . .
H36B H 0.4039 -0.0963 0.3096 0.068 Uiso 1 1 calc R . .
H36C H 0.2832 -0.0724 0.2770 0.068 Uiso 1 1 calc R . .
C37 C 0.3967(4) -0.1024(3) 0.1454(3) 0.0550(13) Uani 1 1 d . . .
H37A H 0.3154 -0.1141 0.1238 0.082 Uiso 1 1 calc R . .
H37B H 0.4126 -0.1655 0.1631 0.082 Uiso 1 1 calc R . .
H37C H 0.4465 -0.0862 0.1037 0.082 Uiso 1 1 calc R . .
C38 C 0.4982(4) 0.2334(3) 0.3791(2) 0.0368(10) Uani 1 1 d . . .
H38 H 0.4601 0.2721 0.3476 0.044 Uiso 1 1 calc R . .
C40 C 0.5416(4) 0.1519(3) 0.4811(3) 0.0403(11) Uani 1 1 d . . .
H40 H 0.5420 0.1252 0.5293 0.048 Uiso 1 1 calc R . .
C41 C 0.6179(4) 0.1391(3) 0.4207(2) 0.0347(10) Uani 1 1 d . . .
C42 C 0.7102(3) 0.0819(3) 0.4140(2) 0.0349(10) Uani 1 1 d . . .
H42 H 0.7264 0.0432 0.4539 0.042 Uiso 1 1 calc R . .
C43 C 0.8616(4) 0.0175(3) 0.3417(2) 0.0322(9) Uani 1 1 d . . .
C44 C 0.9786(4) 0.0602(3) 0.3701(2) 0.0332(10) Uani 1 1 d . . .
C45 C 1.0640(4) -0.0015(3) 0.3529(2) 0.0358(10) Uani 1 1 d . . .
H45 H 1.1426 0.0268 0.3719 0.043 Uiso 1 1 calc R . .
C46 C 1.0334(4) -0.1049(3) 0.3079(2) 0.0387(10) Uani 1 1 d . . .
H46 H 1.0911 -0.1455 0.2962 0.046 Uiso 1 1 calc R . .
C47 C 0.9158(4) -0.1468(3) 0.2804(2) 0.0371(10) Uani 1 1 d . . .
H47 H 0.8954 -0.2159 0.2501 0.045 Uiso 1 1 calc R . .
C48 C 0.8276(4) -0.0885(3) 0.2968(2) 0.0328(9) Uani 1 1 d . . .
C49 C 0.6997(3) -0.1370(3) 0.2664(2) 0.0372(10) Uani 1 1 d . . .
H49 H 0.6580 -0.0781 0.2633 0.045 Uiso 1 1 calc R . .
C50 C 0.6415(4) -0.2006(4) 0.3267(3) 0.0582(14) Uani 1 1 d . . .
H50A H 0.6793 -0.2600 0.3301 0.087 Uiso 1 1 calc R . .
H50B H 0.5593 -0.2262 0.3082 0.087 Uiso 1 1 calc R . .
H50C H 0.6491 -0.1555 0.3797 0.087 Uiso 1 1 calc R . .
C51 C 0.6849(4) -0.2068(4) 0.1807(3) 0.0543(13) Uani 1 1 d . . .
H51A H 0.7240 -0.1667 0.1437 0.081 Uiso 1 1 calc R . .
H51B H 0.6025 -0.2289 0.1620 0.081 Uiso 1 1 calc R . .
H51C H 0.7191 -0.2687 0.1828 0.081 Uiso 1 1 calc R . .
C52 C 1.0911(4) 0.1817(4) 0.4969(3) 0.0557(13) Uani 1 1 d . . .
H52A H 1.0503 0.1338 0.5281 0.084 Uiso 1 1 calc R . .
H52B H 1.1037 0.2535 0.5275 0.084 Uiso 1 1 calc R . .
H52C H 1.1658 0.1628 0.4860 0.084 Uiso 1 1 calc R . .
C53 C 1.0170(4) 0.1741(3) 0.4161(2) 0.0361(10) Uani 1 1 d . . .
H53 H 0.9456 0.2019 0.4289 0.043 Uiso 1 1 calc R . .
C54 C 1.0832(4) 0.2435(3) 0.3631(3) 0.0510(13) Uani 1 1 d . . .
H54A H 1.1561 0.2207 0.3523 0.077 Uiso 1 1 calc R . .
H54B H 1.0994 0.3165 0.3911 0.077 Uiso 1 1 calc R . .
H54C H 1.0359 0.2370 0.3123 0.077 Uiso 1 1 calc R . .
C55 C 0.4649(4) 0.2126(3) 0.4548(2) 0.0408(11) Uani 1 1 d . . .
H55 H 0.4034 0.2350 0.4820 0.049 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.157(3) . ?
Mg1 N4 2.165(3) . ?
Mg1 N3 2.175(4) . ?
Mg1 N1 2.196(3) . ?
Mg1 N5 2.213(3) . ?
N1 C42 1.312(4) . ?
N1 C43 1.437(5) . ?
N2 C38 1.342(5) . ?
N2 C41 1.385(5) . ?
N3 C25 1.301(5) . ?
N3 C26 1.443(5) . ?
N4 C21 1.358(5) . ?
N4 C24 1.386(5) . ?
N5 C1 1.310(5) . ?
N5 C9 1.491(5) . ?
N6 C1 1.351(5) . ?
N6 C15 1.473(4) . ?
N6 H6 0.8600 . ?
C1 C2 1.532(5) . ?
C2 C3 1.520(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.393(6) . ?
C3 C8 1.393(6) . ?
C4 C5 1.392(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.396(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.513(5) . ?
C9 C14 1.522(5) . ?
C9 H9 0.9800 . ?
C10 C11 1.525(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.517(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.525(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.502(5) . ?
C15 C20 1.511(6) . ?
C15 H15 0.9800 . ?
C16 C17 1.528(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.507(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.520(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.526(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.382(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.416(5) . ?
C25 H25 0.9300 . ?
C26 C31 1.402(5) . ?
C26 C27 1.403(5) . ?
C27 C28 1.385(5) . ?
C27 C35 1.510(5) . ?
C28 C29 1.380(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.518(5) . ?
C32 C33 1.525(5) . ?
C32 C34 1.550(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.525(5) . ?
C35 C37 1.532(6) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C55 1.400(5) . ?
C38 H38 0.9300 . ?
C40 C55 1.385(6) . ?
C40 C41 1.390(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.404(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(5) . ?
C43 C48 1.418(5) . ?
C44 C45 1.391(5) . ?
C44 C53 1.514(5) . ?
C45 C46 1.389(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.388(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.388(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.517(5) . ?
C49 C50 1.525(5) . ?
C49 C51 1.533(5) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.527(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.517(5) . ?
C53 H53 0.9800 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N4 151.39(13) . . ?
N2 Mg1 N3 92.77(14) . . ?
N4 Mg1 N3 77.61(13) . . ?
N2 Mg1 N1 77.43(12) . . ?
N4 Mg1 N1 89.59(13) . . ?
N3 Mg1 N1 133.28(13) . . ?
N2 Mg1 N5 106.87(13) . . ?
N4 Mg1 N5 101.70(12) . . ?
N3 Mg1 N5 106.51(13) . . ?
N1 Mg1 N5 120.11(13) . . ?
C42 N1 C43 119.9(3) . . ?
C42 N1 Mg1 112.1(3) . . ?
C43 N1 Mg1 127.9(2) . . ?
C38 N2 C41 104.8(3) . . ?
C38 N2 Mg1 143.4(3) . . ?
C41 N2 Mg1 111.6(3) . . ?
C25 N3 C26 117.0(3) . . ?
C25 N3 Mg1 112.7(3) . . ?
C26 N3 Mg1 128.7(2) . . ?
C21 N4 C24 104.6(3) . . ?
C21 N4 Mg1 143.6(3) . . ?
C24 N4 Mg1 111.6(3) . . ?
C1 N5 C9 115.6(3) . . ?
C1 N5 Mg1 125.9(3) . . ?
C9 N5 Mg1 117.8(2) . . ?
C1 N6 C15 128.3(3) . . ?
C1 N6 H6 115.8 . . ?
C15 N6 H6 115.8 . . ?
N5 C1 N6 120.1(4) . . ?
N5 C1 C2 123.9(4) . . ?
N6 C1 C2 116.0(4) . . ?
C3 C2 C1 112.7(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C8 118.3(4) . . ?
C4 C3 C2 122.9(4) . . ?
C8 C3 C2 118.7(4) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.8(5) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 120.0(5) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
N5 C9 C10 112.3(3) . . ?
N5 C9 C14 109.9(3) . . ?
C10 C9 C14 112.5(3) . . ?
N5 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C14 C9 H9 107.3 . . ?
C9 C10 C11 108.2(3) . . ?
C9 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C10 112.0(4) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 110.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.9(4) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C9 C14 C13 112.8(3) . . ?
C9 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C9 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N6 C15 C16 110.5(3) . . ?
N6 C15 C20 110.0(3) . . ?
C16 C15 C20 111.9(3) . . ?
N6 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C20 C15 H15 108.1 . . ?
C15 C16 C17 110.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.8(4) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 111.4(4) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 112.1(4) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C15 C20 C19 111.4(3) . . ?
C15 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C15 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 C22 111.9(4) . . ?
N4 C21 H21 124.1 . . ?
C22 C21 H21 124.1 . . ?
C21 C22 C23 106.5(4) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
C24 C23 C22 106.2(4) . . ?
C24 C23 H23 126.9 . . ?
C22 C23 H23 126.9 . . ?
N4 C24 C23 110.9(4) . . ?
N4 C24 C25 117.3(4) . . ?
C23 C24 C25 131.7(4) . . ?
N3 C25 C24 120.7(4) . . ?
N3 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C31 C26 C27 122.2(4) . . ?
C31 C26 N3 120.5(4) . . ?
C27 C26 N3 117.2(4) . . ?
C28 C27 C26 117.6(4) . . ?
C28 C27 C35 121.2(4) . . ?
C26 C27 C35 121.2(4) . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 118.2(4) . . ?
C30 C31 C32 120.1(4) . . ?
C26 C31 C32 121.6(4) . . ?
C31 C32 C33 113.6(3) . . ?
C31 C32 C34 109.1(3) . . ?
C33 C32 C34 109.4(3) . . ?
C31 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 C36 113.7(3) . . ?
C27 C35 C37 110.4(4) . . ?
C36 C35 C37 109.7(3) . . ?
C27 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C37 C35 H35 107.6 . . ?
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 . . ?
N2 C38 C55 111.8(4) . . ?
N2 C38 H38 124.1 . . ?
C55 C38 H38 124.1 . . ?
C55 C40 C41 106.0(4) . . ?
C55 C40 H40 127.0 . . ?
C41 C40 H40 127.0 . . ?
N2 C41 C40 111.1(4) . . ?
N2 C41 C42 118.3(3) . . ?
C40 C41 C42 130.6(4) . . ?
N1 C42 C41 120.2(4) . . ?
N1 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C48 121.0(4) . . ?
C44 C43 N1 120.3(4) . . ?
C48 C43 N1 118.5(4) . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 C53 121.7(4) . . ?
C45 C44 C53 118.9(4) . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 119.1(4) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 121.9(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C43 117.7(4) . . ?
C47 C48 C49 120.6(4) . . ?
C43 C48 C49 121.7(4) . . ?
C48 C49 C50 111.0(3) . . ?
C48 C49 C51 112.9(3) . . ?
C50 C49 C51 110.2(3) . . ?
C48 C49 H49 107.5 . . ?
C50 C49 H49 107.5 . . ?
C51 C49 H49 107.5 . . ?
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 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C44 C53 C54 110.8(3) . . ?
C44 C53 C52 112.4(3) . . ?
C54 C53 C52 110.5(4) . . ?
C44 C53 H53 107.6 . . ?
C54 C53 H53 107.6 . . ?
C52 C53 H53 107.6 . . ?
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 . . ?
C40 C55 C38 106.3(4) . . ?
C40 C55 H55 126.8 . . ?
C38 C55 H55 126.8 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 1019673'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H64 Mg N4'
_chemical_formula_sum            'C50 H64 Mg N4'
_chemical_formula_weight         745.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   15.311(5)
_cell_length_b                   16.053(5)
_cell_length_c                   18.041(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.921(5)
_cell_angle_gamma                90
_cell_volume                     4428(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13892
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      30.5

_exptl_crystal_description       chunk
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.61950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Higashi, H. (1995), ABSCOR: Program for Absorption Correction, Rigaku Corporation, Tokyo, Japan.'

_exptl_special_details           
;
Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85075
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         30.48
_reflns_number_total             13423
_reflns_number_gt                8192
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_structure_solution    'SIR 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep-32
_computing_publication_material  WinGX

_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)+(0.1668P)²+10.4964P] 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         13423
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2497
_refine_ls_wR_factor_gt          0.2295
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.23990(8) 0.39346(7) 0.23803(7) 0.0285(3) Uani 1 1 d . . .
N1 N 0.2296(2) 0.2807(2) 0.18663(17) 0.0334(7) Uani 1 1 d . . .
N2 N 0.3757(2) 0.35920(18) 0.24896(17) 0.0301(6) Uani 1 1 d . . .
N3 N 0.1256(2) 0.39059(18) 0.30108(16) 0.0283(6) Uani 1 1 d . . .
N4 N 0.22686(19) 0.51448(18) 0.25353(16) 0.0282(6) Uani 1 1 d . . .
C1 C 0.1726(3) 0.2213(2) 0.1612(2) 0.0381(9) Uani 1 1 d . . .
H1 H 0.1123 0.2283 0.1564 0.046 Uiso 1 1 calc R . .
C2 C 0.2161(3) 0.1482(3) 0.1430(2) 0.0425(9) Uani 1 1 d . . .
H2 H 0.1907 0.0994 0.1244 0.051 Uiso 1 1 calc R . .
C3 C 0.3046(3) 0.1624(2) 0.1581(2) 0.0398(9) Uani 1 1 d . . .
H3 H 0.3503 0.1253 0.1516 0.048 Uiso 1 1 calc R . .
C4 C 0.3111(3) 0.2437(2) 0.1849(2) 0.0327(8) Uani 1 1 d . . .
C5 C 0.3842(3) 0.2867(2) 0.2185(2) 0.0343(8) Uani 1 1 d . . .
H5 H 0.4393 0.2623 0.2185 0.041 Uiso 1 1 calc R . .
C6 C 0.4542(2) 0.3959(2) 0.2836(2) 0.0315(7) Uani 1 1 d . . .
C7 C 0.4687(2) 0.3876(2) 0.3605(2) 0.0343(8) Uani 1 1 d . . .
C8 C 0.5462(3) 0.4206(3) 0.3940(3) 0.0432(10) Uani 1 1 d . . .
H8 H 0.5569 0.4160 0.4450 0.052 Uiso 1 1 calc R . .
C9 C 0.6062(3) 0.4598(2) 0.3516(3) 0.0447(10) Uani 1 1 d . . .
H9 H 0.6575 0.4808 0.3742 0.054 Uiso 1 1 calc R . .
C10 C 0.5909(3) 0.4684(3) 0.2759(3) 0.0468(11) Uani 1 1 d . . .
H10 H 0.6324 0.4945 0.2481 0.056 Uiso 1 1 calc R . .
C11 C 0.5139(3) 0.4385(3) 0.2406(2) 0.0402(9) Uani 1 1 d . . .
C12 C 0.4971(4) 0.4530(3) 0.1570(3) 0.0534(12) Uani 1 1 d . . .
H12 H 0.4383 0.4322 0.1430 0.064 Uiso 1 1 calc R . .
C13 C 0.4998(4) 0.5453(3) 0.1376(3) 0.0548(12) Uani 1 1 d . . .
H13A H 0.4625 0.5756 0.1692 0.082 Uiso 1 1 calc R . .
H13B H 0.4800 0.5529 0.0867 0.082 Uiso 1 1 calc R . .
H13C H 0.5587 0.5654 0.1446 0.082 Uiso 1 1 calc R . .
C14 C 0.5618(7) 0.4052(4) 0.1119(4) 0.111(3) Uani 1 1 d . . .
H14A H 0.5497 0.4157 0.0600 0.167 Uiso 1 1 calc R . .
H14B H 0.5564 0.3466 0.1215 0.167 Uiso 1 1 calc R . .
H14C H 0.6202 0.4231 0.1258 0.167 Uiso 1 1 calc R . .
C15 C 0.4044(3) 0.3438(3) 0.4087(2) 0.0370(8) Uani 1 1 d . . .
H15 H 0.3573 0.3212 0.3758 0.044 Uiso 1 1 calc R . .
C16 C 0.4473(3) 0.2704(3) 0.4517(3) 0.0485(11) Uani 1 1 d . . .
H16A H 0.4720 0.2324 0.4174 0.073 Uiso 1 1 calc R . .
H16B H 0.4040 0.2420 0.4789 0.073 Uiso 1 1 calc R . .
H16C H 0.4926 0.2910 0.4856 0.073 Uiso 1 1 calc R . .
C17 C 0.3635(4) 0.4047(3) 0.4615(3) 0.0548(12) Uani 1 1 d . . .
H17A H 0.4084 0.4283 0.4941 0.082 Uiso 1 1 calc R . .
H17B H 0.3220 0.3758 0.4902 0.082 Uiso 1 1 calc R . .
H17C H 0.3344 0.4483 0.4334 0.082 Uiso 1 1 calc R . .
C18 C 0.1142(2) 0.4614(2) 0.33288(19) 0.0289(7) Uani 1 1 d . . .
C19 C 0.1711(3) 0.5319(2) 0.3133(2) 0.0348(8) Uani 1 1 d . . .
H19A H 0.1344 0.5794 0.2997 0.042 Uiso 1 1 calc R . .
H19B H 0.2072 0.5474 0.3568 0.042 Uiso 1 1 calc R . .
C20 C 0.0455(3) 0.4773(2) 0.3890(2) 0.0342(8) Uani 1 1 d . . .
H20A H 0.0355 0.4263 0.4161 0.041 Uiso 1 1 calc R . .
H20B H -0.0091 0.4926 0.3628 0.041 Uiso 1 1 calc R . .
C21 C 0.0716(2) 0.5459(2) 0.44389(19) 0.0274(7) Uani 1 1 d . . .
C22 C 0.1364(3) 0.5315(3) 0.4990(2) 0.0373(8) Uani 1 1 d . . .
H22 H 0.1628 0.4794 0.5029 0.045 Uiso 1 1 calc R . .
C23 C 0.1623(3) 0.5939(3) 0.5483(2) 0.0459(10) Uani 1 1 d . . .
H23 H 0.2062 0.5835 0.5847 0.055 Uiso 1 1 calc R . .
C24 C 0.1238(3) 0.6710(3) 0.5441(3) 0.0473(11) Uani 1 1 d . . .
H24 H 0.1414 0.7127 0.5773 0.057 Uiso 1 1 calc R . .
C25 C 0.0582(3) 0.6861(2) 0.4897(2) 0.0422(10) Uani 1 1 d . . .
H25 H 0.0313 0.7380 0.4865 0.051 Uiso 1 1 calc R . .
C26 C 0.0329(3) 0.6230(2) 0.4396(2) 0.0336(8) Uani 1 1 d . . .
H26 H -0.0107 0.6334 0.4030 0.040 Uiso 1 1 calc R . .
C27 C 0.0645(2) 0.3224(2) 0.30717(19) 0.0297(7) Uani 1 1 d . . .
C28 C 0.0914(2) 0.2503(2) 0.3452(2) 0.0313(7) Uani 1 1 d . . .
C29 C 0.0337(3) 0.1829(3) 0.3461(2) 0.0417(9) Uani 1 1 d . . .
H29 H 0.0502 0.1347 0.3717 0.050 Uiso 1 1 calc R . .
C30 C -0.0476(3) 0.1871(3) 0.3092(3) 0.0457(10) Uani 1 1 d . . .
H30 H -0.0857 0.1422 0.3107 0.055 Uiso 1 1 calc R . .
C31 C -0.0722(3) 0.2582(3) 0.2701(2) 0.0458(10) Uani 1 1 d . . .
H31 H -0.1264 0.2597 0.2443 0.055 Uiso 1 1 calc R . .
C32 C -0.0179(3) 0.3274(3) 0.2685(2) 0.0368(8) Uani 1 1 d . . .
C33 C -0.0451(3) 0.4023(3) 0.2209(2) 0.0452(10) Uani 1 1 d . . .
H33 H -0.0085 0.4493 0.2380 0.054 Uiso 1 1 calc R . .
C34 C -0.1407(4) 0.4278(5) 0.2291(4) 0.0800(19) Uani 1 1 d . . .
H34A H -0.1785 0.3885 0.2035 0.120 Uiso 1 1 calc R . .
H34B H -0.1503 0.4822 0.2083 0.120 Uiso 1 1 calc R . .
H34C H -0.1530 0.4286 0.2808 0.120 Uiso 1 1 calc R . .
C35 C -0.0260(6) 0.3862(5) 0.1395(3) 0.090(2) Uani 1 1 d . . .
H35A H 0.0330 0.3668 0.1365 0.135 Uiso 1 1 calc R . .
H35B H -0.0334 0.4370 0.1117 0.135 Uiso 1 1 calc R . .
H35C H -0.0657 0.3448 0.1192 0.135 Uiso 1 1 calc R . .
C36 C 0.1806(2) 0.2429(2) 0.3862(2) 0.0334(8) Uani 1 1 d . . .
H36 H 0.2153 0.2913 0.3724 0.040 Uiso 1 1 calc R . .
C37 C 0.2306(3) 0.1651(3) 0.3641(3) 0.0450(10) Uani 1 1 d . . .
H37A H 0.1983 0.1163 0.3770 0.068 Uiso 1 1 calc R . .
H37B H 0.2870 0.1643 0.3899 0.068 Uiso 1 1 calc R . .
H37C H 0.2377 0.1657 0.3115 0.068 Uiso 1 1 calc R . .
C38 C 0.1721(3) 0.2464(3) 0.4703(2) 0.0461(10) Uani 1 1 d . . .
H38A H 0.1448 0.2978 0.4833 0.069 Uiso 1 1 calc R . .
H38B H 0.2292 0.2430 0.4948 0.069 Uiso 1 1 calc R . .
H38C H 0.1371 0.2004 0.4855 0.069 Uiso 1 1 calc R . .
C39 C 0.2642(2) 0.5848(2) 0.2203(2) 0.0281(7) Uani 1 1 d . . .
C40 C 0.3123(2) 0.6464(2) 0.2627(2) 0.0314(7) Uani 1 1 d . . .
C41 C 0.3409(3) 0.7184(2) 0.2265(3) 0.0400(9) Uani 1 1 d . . .
H41 H 0.3689 0.7603 0.2543 0.048 Uiso 1 1 calc R . .
C42 C 0.3282(3) 0.7279(3) 0.1511(3) 0.0434(10) Uani 1 1 d . . .
H42 H 0.3470 0.7761 0.1282 0.052 Uiso 1 1 calc R . .
C43 C 0.2870(3) 0.6653(3) 0.1090(2) 0.0426(10) Uani 1 1 d . . .
H43 H 0.2810 0.6710 0.0577 0.051 Uiso 1 1 calc R . .
C44 C 0.2548(2) 0.5943(2) 0.1424(2) 0.0336(8) Uani 1 1 d . . .
C45 C 0.2082(3) 0.5277(3) 0.0952(2) 0.0502(11) Uani 1 1 d . . .
H45 H 0.1686 0.4993 0.1279 0.060 Uiso 1 1 calc R . .
C46 C 0.2665(5) 0.4650(4) 0.0704(4) 0.0813(19) Uani 1 1 d . . .
H46A H 0.2971 0.4859 0.0292 0.122 Uiso 1 1 calc R . .
H46B H 0.2336 0.4164 0.0554 0.122 Uiso 1 1 calc R . .
H46C H 0.3078 0.4507 0.1102 0.122 Uiso 1 1 calc R . .
C47 C 0.1493(5) 0.5650(5) 0.0311(4) 0.093(2) Uani 1 1 d . . .
H47A H 0.1849 0.5817 -0.0086 0.140 Uiso 1 1 calc R . .
H47B H 0.1187 0.6126 0.0489 0.140 Uiso 1 1 calc R . .
H47C H 0.1078 0.5239 0.0133 0.140 Uiso 1 1 calc R . .
C48 C 0.3391(3) 0.6331(3) 0.3442(2) 0.0399(9) Uani 1 1 d . . .
H48 H 0.3209 0.5767 0.3574 0.048 Uiso 1 1 calc R . .
C49 C 0.4392(3) 0.6376(3) 0.3569(3) 0.0505(11) Uani 1 1 d . . .
H49A H 0.4662 0.6012 0.3226 0.076 Uiso 1 1 calc R . .
H49B H 0.4554 0.6206 0.4067 0.076 Uiso 1 1 calc R . .
H49C H 0.4584 0.6937 0.3493 0.076 Uiso 1 1 calc R . .
C50 C 0.2939(3) 0.6938(3) 0.3952(3) 0.0528(12) Uani 1 1 d . . .
H50A H 0.3107 0.7498 0.3838 0.079 Uiso 1 1 calc R . .
H50B H 0.3110 0.6815 0.4459 0.079 Uiso 1 1 calc R . .
H50C H 0.2317 0.6882 0.3878 0.079 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 N4 1.974(3) . ?
Mg1 N1 2.036(3) . ?
Mg1 N3 2.136(3) . ?
Mg1 N2 2.150(3) . ?
N1 C1 1.358(5) . ?
N1 C4 1.384(5) . ?
N2 C5 1.297(5) . ?
N2 C6 1.451(5) . ?
N3 C18 1.290(4) . ?
N3 C27 1.447(5) . ?
N4 C39 1.412(4) . ?
N4 C19 1.437(5) . ?
C1 C2 1.397(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.424(6) . ?
C5 H5 0.9300 . ?
C6 C11 1.407(6) . ?
C6 C7 1.400(6) . ?
C7 C8 1.408(5) . ?
C7 C15 1.519(6) . ?
C8 C9 1.378(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.536(7) . ?
C12 C14 1.521(9) . ?
C12 C13 1.523(6) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.521(6) . ?
C15 C16 1.540(6) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.482(5) . ?
C18 C20 1.519(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.520(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.373(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.398(5) . ?
C27 C32 1.413(5) . ?
C28 C29 1.397(5) . ?
C28 C36 1.525(5) . ?
C29 C30 1.383(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.523(6) . ?
C33 C34 1.534(7) . ?
C33 C35 1.535(7) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.529(6) . ?
C36 C38 1.529(6) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C44 1.414(5) . ?
C39 C40 1.431(5) . ?
C40 C41 1.408(5) . ?
C40 C48 1.521(6) . ?
C41 C42 1.374(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.391(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.522(6) . ?
C45 C46 1.431(8) . ?
C45 C47 1.550(8) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C50 1.529(6) . ?
C48 C49 1.540(7) . ?
C48 H48 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Mg1 N1 158.94(15) . . ?
N4 Mg1 N3 81.63(12) . . ?
N1 Mg1 N3 100.19(13) . . ?
N4 Mg1 N2 110.06(13) . . ?
N1 Mg1 N2 82.32(13) . . ?
N3 Mg1 N2 139.50(13) . . ?
C1 N1 C4 104.8(3) . . ?
C1 N1 Mg1 144.3(3) . . ?
C4 N1 Mg1 110.1(2) . . ?
C5 N2 C6 116.6(3) . . ?
C5 N2 Mg1 108.0(3) . . ?
C6 N2 Mg1 135.4(2) . . ?
C18 N3 C27 122.0(3) . . ?
C18 N3 Mg1 110.6(2) . . ?
C27 N3 Mg1 127.4(2) . . ?
C39 N4 C19 115.6(3) . . ?
C39 N4 Mg1 132.9(2) . . ?
C19 N4 Mg1 111.5(2) . . ?
N1 C1 C2 111.3(4) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C1 C2 C3 106.8(4) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C4 105.9(4) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 H3 127.1 . . ?
N1 C4 C3 111.2(4) . . ?
N1 C4 C5 118.2(3) . . ?
C3 C4 C5 130.0(4) . . ?
N2 C5 C4 121.4(4) . . ?
N2 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C11 C6 C7 121.2(4) . . ?
C11 C6 N2 120.5(4) . . ?
C7 C6 N2 118.3(3) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C15 119.0(4) . . ?
C6 C7 C15 122.5(3) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 118.3(4) . . ?
C10 C11 C12 119.5(4) . . ?
C6 C11 C12 122.2(4) . . ?
C14 C12 C13 110.0(5) . . ?
C14 C12 C11 111.6(5) . . ?
C13 C12 C11 111.5(4) . . ?
C14 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C11 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C17 111.1(3) . . ?
C7 C15 C16 111.8(3) . . ?
C17 C15 C16 110.8(4) . . ?
C7 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
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 . . ?
N3 C18 C19 118.2(3) . . ?
N3 C18 C20 124.0(3) . . ?
C19 C18 C20 117.8(3) . . ?
N4 C19 C18 114.1(3) . . ?
N4 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
N4 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C18 C20 C21 112.8(3) . . ?
C18 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C18 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 C20 121.2(3) . . ?
C22 C21 C20 120.1(3) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C21 C26 C25 120.8(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C32 121.5(3) . . ?
C28 C27 N3 119.2(3) . . ?
C32 C27 N3 119.0(3) . . ?
C27 C28 C29 118.4(4) . . ?
C27 C28 C36 122.5(3) . . ?
C29 C28 C36 119.1(4) . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 117.8(4) . . ?
C31 C32 C33 119.7(4) . . ?
C27 C32 C33 122.3(4) . . ?
C32 C33 C34 113.0(4) . . ?
C32 C33 C35 110.3(4) . . ?
C34 C33 C35 111.5(5) . . ?
C32 C33 H33 107.2 . . ?
C34 C33 H33 107.2 . . ?
C35 C33 H33 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C37 112.6(3) . . ?
C28 C36 C38 111.0(3) . . ?
C37 C36 C38 110.9(3) . . ?
C28 C36 H36 107.3 . . ?
C37 C36 H36 107.3 . . ?
C38 C36 H36 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C44 119.0(3) . . ?
N4 C39 C40 122.2(3) . . ?
C44 C39 C40 118.7(3) . . ?
C41 C40 C39 118.9(4) . . ?
C41 C40 C48 119.3(4) . . ?
C39 C40 C48 121.7(3) . . ?
C42 C41 C40 121.3(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 121.1(4) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C39 119.9(4) . . ?
C43 C44 C45 120.0(4) . . ?
C39 C44 C45 120.1(3) . . ?
C46 C45 C44 112.7(5) . . ?
C46 C45 C47 112.8(5) . . ?
C44 C45 C47 112.6(5) . . ?
C46 C45 H45 106.0 . . ?
C44 C45 H45 106.0 . . ?
C47 C45 H45 106.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C40 112.6(4) . . ?
C50 C48 C49 111.0(4) . . ?
C40 C48 C49 110.7(3) . . ?
C50 C48 H48 107.4 . . ?
C40 C48 H48 107.4 . . ?
C49 C48 H48 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 1019674'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H100 Mg2 N4 O2, 2(C7 H8)'
_chemical_formula_sum            'C94 H116 Mg2 N4 O2'
_chemical_formula_weight         1382.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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                   11.523(5)
_cell_length_b                   12.684(5)
_cell_length_c                   15.762(5)
_cell_angle_alpha                79.062(5)
_cell_angle_beta                 73.256(5)
_cell_angle_gamma                67.014(5)
_cell_volume                     2023.1(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    12683
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      30.5

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.65234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 Higashi, H. (1995), ABSCOR: Program for Absorption
Correction, Rigaku Corporation, Tokyo, Japan.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41678
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         30.48
_reflns_number_total             12266
_reflns_number_gt                6555
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_structure_solution    'SIR 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep-32
_computing_publication_material  WinGX

_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)+(0.1007P)²+0.4774P] 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         12266
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2386
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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 0.03220(7) 0.44964(6) 0.41723(4) 0.02445(18) Uani 1 1 d . . .
N1 N 0.14887(17) 0.32455(15) 0.34042(11) 0.0249(4) Uani 1 1 d . . .
N2 N -0.04699(16) 0.52006(14) 0.30251(11) 0.0232(4) Uani 1 1 d . . .
O1 O 0.08988(14) 0.54608(13) 0.46629(9) 0.0263(3) Uani 1 1 d . . .
C1 C 0.1444(2) 0.35978(17) 0.24878(13) 0.0246(4) Uani 1 1 d . . .
H1A H 0.2251 0.3704 0.2166 0.030 Uiso 1 1 d R . .
H1B H 0.1387 0.2983 0.2236 0.030 Uiso 1 1 d R . .
C2 C 0.0334(2) 0.46870(18) 0.23403(13) 0.0237(4) Uani 1 1 d . . .
C3 C -0.16558(19) 0.61604(18) 0.29247(13) 0.0244(4) Uani 1 1 d . . .
C4 C -0.1700(2) 0.72996(19) 0.27907(14) 0.0271(4) Uani 1 1 d . . .
C5 C -0.2892(2) 0.8173(2) 0.27292(15) 0.0314(5) Uani 1 1 d . . .
H27 H -0.2948 0.8935 0.2643 0.038 Uiso 1 1 calc R . .
C6 C -0.3978(2) 0.7930(2) 0.27929(15) 0.0332(5) Uani 1 1 d . . .
H24 H -0.4750 0.8523 0.2733 0.040 Uiso 1 1 calc R . .
C7 C -0.3920(2) 0.6800(2) 0.29469(15) 0.0322(5) Uani 1 1 d . . .
H53 H -0.4662 0.6641 0.3003 0.039 Uiso 1 1 calc R . .
C8 C -0.2763(2) 0.58984(19) 0.30185(14) 0.0271(4) Uani 1 1 d . . .
C9 C -0.2764(2) 0.4678(2) 0.32115(16) 0.0317(5) Uani 1 1 d . . .
H52 H -0.1971 0.4187 0.3406 0.038 Uiso 1 1 calc R . .
C10 C -0.3921(2) 0.4583(2) 0.39528(16) 0.0368(5) Uani 1 1 d . . .
H28A H -0.4695 0.4918 0.3733 0.055 Uiso 1 1 calc R . .
H28B H -0.4016 0.4984 0.4442 0.055 Uiso 1 1 calc R . .
H28C H -0.3780 0.3788 0.4149 0.055 Uiso 1 1 calc R . .
C11 C -0.2755(3) 0.4214(3) 0.23803(19) 0.0497(7) Uani 1 1 d . . .
H56A H -0.3545 0.4657 0.2195 0.074 Uiso 1 1 calc R . .
H56B H -0.2685 0.3424 0.2513 0.074 Uiso 1 1 calc R . .
H56C H -0.2028 0.4270 0.1912 0.074 Uiso 1 1 calc R . .
C12 C -0.0560(2) 0.7628(2) 0.27503(16) 0.0330(5) Uani 1 1 d . . .
H25 H 0.0195 0.6920 0.2774 0.040 Uiso 1 1 calc R . .
C13 C -0.0234(3) 0.8350(2) 0.18823(18) 0.0430(6) Uani 1 1 d . . .
H39A H -0.0937 0.9074 0.1866 0.064 Uiso 1 1 calc R . .
H39B H -0.0105 0.7947 0.1386 0.064 Uiso 1 1 calc R . .
H39C H 0.0544 0.8482 0.1851 0.064 Uiso 1 1 calc R . .
C14 C -0.0825(3) 0.8283(2) 0.35558(18) 0.0410(6) Uani 1 1 d . . .
H26A H -0.0993 0.7811 0.4095 0.062 Uiso 1 1 calc R . .
H26B H -0.1566 0.8979 0.3547 0.062 Uiso 1 1 calc R . .
H26C H -0.0081 0.8468 0.3527 0.062 Uiso 1 1 calc R . .
C15 C 0.2042(2) 0.20419(17) 0.36044(13) 0.0236(4) Uani 1 1 d . . .
C16 C 0.3235(2) 0.15528(18) 0.38658(14) 0.0257(4) Uani 1 1 d . . .
C17 C 0.3701(2) 0.03829(19) 0.41331(15) 0.0310(5) Uani 1 1 d . . .
H261 H 0.4470 0.0073 0.4323 0.037 Uiso 1 1 calc R . .
C18 C 0.3057(2) -0.0329(2) 0.41249(16) 0.0346(5) Uani 1 1 d . . .
H251 H 0.3385 -0.1108 0.4307 0.041 Uiso 1 1 calc R . .
C19 C 0.1918(2) 0.0132(2) 0.38418(16) 0.0328(5) Uani 1 1 d . . .
H35 H 0.1487 -0.0348 0.3827 0.039 Uiso 1 1 calc R . .
C20 C 0.1397(2) 0.12981(18) 0.35771(14) 0.0266(4) Uani 1 1 d . . .
C21 C 0.0114(2) 0.1728(2) 0.33066(16) 0.0325(5) Uani 1 1 d . . .
H51 H -0.0144 0.2563 0.3169 0.039 Uiso 1 1 calc R . .
C22 C -0.0951(2) 0.1490(2) 0.40663(19) 0.0427(6) Uani 1 1 d . . .
H29A H -0.1051 0.1856 0.4576 0.064 Uiso 1 1 calc R . .
H29B H -0.0718 0.0676 0.4217 0.064 Uiso 1 1 calc R . .
H29C H -0.1754 0.1789 0.3883 0.064 Uiso 1 1 calc R . .
C23 C 0.0239(3) 0.1200(2) 0.24713(18) 0.0437(6) Uani 1 1 d . . .
H45A H -0.0578 0.1510 0.2308 0.065 Uiso 1 1 calc R . .
H45B H 0.0487 0.0381 0.2591 0.065 Uiso 1 1 calc R . .
H45C H 0.0888 0.1379 0.1993 0.065 Uiso 1 1 calc R . .
C24 C 0.3763(3) 0.2573(2) 0.48289(17) 0.0405(6) Uani 1 1 d . . .
H36A H 0.4026 0.1878 0.5208 0.061 Uiso 1 1 calc R . .
H36B H 0.2856 0.2994 0.5047 0.061 Uiso 1 1 calc R . .
H36C H 0.4256 0.3034 0.4826 0.061 Uiso 1 1 calc R . .
C25 C 0.4000(2) 0.2275(2) 0.38859(15) 0.0304(5) Uani 1 1 d . . .
H33 H 0.3695 0.2996 0.3519 0.037 Uiso 1 1 calc R . .
C26 C 0.5467(2) 0.1693(2) 0.35062(18) 0.0420(6) Uani 1 1 d . . .
H32A H 0.5611 0.1437 0.2937 0.063 Uiso 1 1 calc R . .
H32B H 0.5815 0.1045 0.3905 0.063 Uiso 1 1 calc R . .
H32C H 0.5889 0.2233 0.3441 0.063 Uiso 1 1 calc R . .
C34 C 0.0228(2) 0.5134(2) 0.13941(15) 0.0323(5) Uani 1 1 d . . .
H15A H 0.0445 0.5824 0.1242 0.039 Uiso 1 1 calc R . .
H15B H -0.0667 0.5351 0.1367 0.039 Uiso 1 1 calc R . .
C35 C 0.1087(2) 0.4296(2) 0.06991(15) 0.0354(5) Uani 1 1 d . . .
C36 C 0.0737(3) 0.3397(2) 0.05960(18) 0.0457(7) Uani 1 1 d . . .
H21 H -0.0036 0.3329 0.0947 0.055 Uiso 1 1 calc R . .
C37 C 0.1521(4) 0.2608(3) -0.0018(2) 0.0612(9) Uani 1 1 d . . .
H20 H 0.1277 0.2011 -0.0073 0.073 Uiso 1 1 calc R . .
C38 C 0.2642(4) 0.2704(3) -0.0541(2) 0.0677(11) Uani 1 1 d . . .
H19 H 0.3161 0.2173 -0.0955 0.081 Uiso 1 1 calc R . .
C39 C 0.3019(3) 0.3573(3) -0.04638(19) 0.0655(10) Uani 1 1 d . . .
H18 H 0.3793 0.3631 -0.0823 0.079 Uiso 1 1 calc R . .
C40 C 0.2228(3) 0.4382(3) 0.01642(17) 0.0488(7) Uani 1 1 d . . .
H17 H 0.2480 0.4976 0.0216 0.059 Uiso 1 1 calc R . .
C41 C 0.4512(4) 0.0943(3) 0.1250(3) 0.0765(11) Uani 1 1 d . . .
H44A H 0.4300 0.0808 0.1887 0.115 Uiso 1 1 calc R . .
H44B H 0.4780 0.0234 0.0990 0.115 Uiso 1 1 calc R . .
H44C H 0.3764 0.1491 0.1058 0.115 Uiso 1 1 calc R . .
C42 C 0.5590(3) 0.1403(3) 0.0965(2) 0.0602(9) Uani 1 1 d . . .
C47 C 0.5365(4) 0.2530(4) 0.1056(2) 0.0719(10) Uani 1 1 d . . .
H50 H 0.4519 0.3005 0.1286 0.086 Uiso 1 1 calc R . .
C46 C 0.6327(4) 0.2988(5) 0.0823(3) 0.0838(13) Uani 1 1 d . . .
H49 H 0.6125 0.3759 0.0885 0.101 Uiso 1 1 calc R . .
C45 C 0.7567(4) 0.2311(5) 0.0504(3) 0.0947(15) Uani 1 1 d . . .
H48 H 0.8228 0.2608 0.0364 0.114 Uiso 1 1 calc R . .
C44 C 0.7847(4) 0.1191(5) 0.0390(4) 0.121(2) Uani 1 1 d . . .
H47 H 0.8698 0.0727 0.0161 0.145 Uiso 1 1 calc R . .
C43 C 0.6850(4) 0.0733(4) 0.0617(3) 0.1090(19) Uani 1 1 d . . .
H46 H 0.7048 -0.0029 0.0531 0.131 Uiso 1 1 calc R . .
C27 C 0.2057(2) 0.5693(2) 0.44666(15) 0.0321(5) Uani 1 1 d . . .
H37A H 0.1943 0.6249 0.4858 0.039 Uiso 1 1 d R . .
H37B H 0.2748 0.4991 0.4597 0.039 Uiso 1 1 d R . .
C28 C 0.2474(2) 0.61515(18) 0.35112(15) 0.0271(4) Uani 1 1 d . . .
C29 C 0.2817(2) 0.5480(2) 0.28099(16) 0.0327(5) Uani 1 1 d . . .
H55 H 0.2775 0.4748 0.2925 0.039 Uiso 1 1 calc R . .
C30 C 0.3221(2) 0.5901(2) 0.19402(17) 0.0392(6) Uani 1 1 d . . .
H40 H 0.3436 0.5450 0.1477 0.047 Uiso 1 1 calc R . .
C31 C 0.3308(2) 0.6980(2) 0.17546(17) 0.0403(6) Uani 1 1 d . . .
H41 H 0.3581 0.7257 0.1171 0.048 Uiso 1 1 calc R . .
C32 C 0.2985(2) 0.7645(2) 0.24469(17) 0.0381(6) Uani 1 1 d . . .
H42 H 0.3039 0.8373 0.2330 0.046 Uiso 1 1 calc R . .
C33 C 0.2579(2) 0.7227(2) 0.33188(16) 0.0314(5) Uani 1 1 d . . .
H43 H 0.2375 0.7677 0.3780 0.038 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.9560(16) . ?
Mg1 O1 1.9602(17) 2_566 ?
Mg1 N1 1.9788(19) . ?
Mg1 N2 2.1452(19) . ?
N1 C15 1.418(3) . ?
N1 C1 1.438(3) . ?
N2 C2 1.291(3) . ?
N2 C3 1.458(3) . ?
O1 C27 1.413(3) . ?
O1 Mg1 1.9602(17) 2_566 ?
C1 C2 1.506(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C34 1.513(3) . ?
C3 C8 1.401(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.404(3) . ?
C4 C12 1.508(3) . ?
C5 C6 1.374(3) . ?
C5 H27 0.9300 . ?
C6 C7 1.386(3) . ?
C6 H24 0.9300 . ?
C7 C8 1.394(3) . ?
C7 H53 0.9300 . ?
C8 C9 1.520(3) . ?
C9 C10 1.527(3) . ?
C9 C11 1.531(3) . ?
C9 H52 0.9800 . ?
C10 H28A 0.9600 . ?
C10 H28B 0.9600 . ?
C10 H28C 0.9600 . ?
C11 H56A 0.9600 . ?
C11 H56B 0.9600 . ?
C11 H56C 0.9600 . ?
C12 C13 1.533(4) . ?
C12 C14 1.541(3) . ?
C12 H25 0.9800 . ?
C13 H39A 0.9600 . ?
C13 H39B 0.9600 . ?
C13 H39C 0.9600 . ?
C14 H26A 0.9600 . ?
C14 H26B 0.9600 . ?
C14 H26C 0.9600 . ?
C15 C16 1.417(3) . ?
C15 C20 1.424(3) . ?
C16 C17 1.392(3) . ?
C16 C25 1.509(3) . ?
C17 C18 1.379(3) . ?
C17 H261 0.9300 . ?
C18 C19 1.379(3) . ?
C18 H251 0.9300 . ?
C19 C20 1.393(3) . ?
C19 H35 0.9300 . ?
C20 C21 1.519(3) . ?
C21 C22 1.529(4) . ?
C21 C23 1.534(3) . ?
C21 H51 0.9800 . ?
C22 H29A 0.9600 . ?
C22 H29B 0.9600 . ?
C22 H29C 0.9600 . ?
C23 H45A 0.9600 . ?
C23 H45B 0.9600 . ?
C23 H45C 0.9600 . ?
C24 C25 1.524(3) . ?
C24 H36A 0.9600 . ?
C24 H36B 0.9600 . ?
C24 H36C 0.9600 . ?
C25 C26 1.539(3) . ?
C25 H33 0.9800 . ?
C26 H32A 0.9600 . ?
C26 H32B 0.9600 . ?
C26 H32C 0.9600 . ?
C34 C35 1.518(3) . ?
C34 H15A 0.9700 . ?
C34 H15B 0.9700 . ?
C35 C40 1.375(4) . ?
C35 C36 1.398(4) . ?
C36 C37 1.383(4) . ?
C36 H21 0.9300 . ?
C37 C38 1.355(5) . ?
C37 H20 0.9300 . ?
C38 C39 1.369(5) . ?
C38 H19 0.9300 . ?
C39 C40 1.414(4) . ?
C39 H18 0.9300 . ?
C40 H17 0.9300 . ?
C41 C42 1.493(5) . ?
C41 H44A 0.9600 . ?
C41 H44B 0.9600 . ?
C41 H44C 0.9600 . ?
C42 C43 1.372(5) . ?
C42 C47 1.379(5) . ?
C47 C46 1.374(5) . ?
C47 H50 0.9300 . ?
C46 C45 1.351(6) . ?
C46 H49 0.9300 . ?
C45 C44 1.364(7) . ?
C45 H48 0.9300 . ?
C44 C43 1.411(7) . ?
C44 H47 0.9300 . ?
C43 H46 0.9300 . ?
C27 C28 1.519(3) . ?
C27 H37A 0.9700 . ?
C27 H37B 0.9700 . ?
C28 C33 1.384(3) . ?
C28 C29 1.395(3) . ?
C29 C30 1.389(3) . ?
C29 H55 0.9300 . ?
C30 C31 1.382(4) . ?
C30 H40 0.9300 . ?
C31 C32 1.381(4) . ?
C31 H41 0.9300 . ?
C32 C33 1.391(3) . ?
C32 H42 0.9300 . ?
C33 H43 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 84.53(7) . 2_566 ?
O1 Mg1 N1 124.62(8) . . ?
O1 Mg1 N1 133.37(8) 2_566 . ?
O1 Mg1 N2 117.76(7) . . ?
O1 Mg1 N2 117.70(7) 2_566 . ?
N1 Mg1 N2 82.73(7) . . ?
C15 N1 C1 114.76(16) . . ?
C15 N1 Mg1 131.43(14) . . ?
C1 N1 Mg1 111.17(13) . . ?
C2 N2 C3 120.19(17) . . ?
C2 N2 Mg1 109.45(14) . . ?
C3 N2 Mg1 130.19(13) . . ?
C27 O1 Mg1 134.31(14) . . ?
C27 O1 Mg1 126.09(13) . 2_566 ?
Mg1 O1 Mg1 95.47(7) . 2_566 ?
N1 C1 C2 114.70(17) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C1 118.47(18) . . ?
N2 C2 C34 123.29(19) . . ?
C1 C2 C34 118.23(18) . . ?
C8 C3 C4 121.61(19) . . ?
C8 C3 N2 117.08(19) . . ?
C4 C3 N2 121.21(18) . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C12 123.54(19) . . ?
C5 C4 C12 118.9(2) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H27 119.1 . . ?
C4 C5 H27 119.1 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H24 120.1 . . ?
C7 C6 H24 120.1 . . ?
C6 C7 C8 120.9(2) . . ?
C6 C7 H53 119.6 . . ?
C8 C7 H53 119.6 . . ?
C7 C8 C3 118.4(2) . . ?
C7 C8 C9 118.6(2) . . ?
C3 C8 C9 122.92(19) . . ?
C8 C9 C10 112.31(19) . . ?
C8 C9 C11 111.6(2) . . ?
C10 C9 C11 109.0(2) . . ?
C8 C9 H52 107.9 . . ?
C10 C9 H52 107.9 . . ?
C11 C9 H52 107.9 . . ?
C9 C10 H28A 109.5 . . ?
C9 C10 H28B 109.5 . . ?
H28A C10 H28B 109.5 . . ?
C9 C10 H28C 109.5 . . ?
H28A C10 H28C 109.5 . . ?
H28B C10 H28C 109.5 . . ?
C9 C11 H56A 109.5 . . ?
C9 C11 H56B 109.5 . . ?
H56A C11 H56B 109.5 . . ?
C9 C11 H56C 109.5 . . ?
H56A C11 H56C 109.5 . . ?
H56B C11 H56C 109.5 . . ?
C4 C12 C13 111.57(19) . . ?
C4 C12 C14 110.6(2) . . ?
C13 C12 C14 110.2(2) . . ?
C4 C12 H25 108.1 . . ?
C13 C12 H25 108.1 . . ?
C14 C12 H25 108.1 . . ?
C12 C13 H39A 109.5 . . ?
C12 C13 H39B 109.5 . . ?
H39A C13 H39B 109.5 . . ?
C12 C13 H39C 109.5 . . ?
H39A C13 H39C 109.5 . . ?
H39B C13 H39C 109.5 . . ?
C12 C14 H26A 109.5 . . ?
C12 C14 H26B 109.5 . . ?
H26A C14 H26B 109.5 . . ?
C12 C14 H26C 109.5 . . ?
H26A C14 H26C 109.5 . . ?
H26B C14 H26C 109.5 . . ?
C16 C15 N1 120.67(18) . . ?
C16 C15 C20 118.26(19) . . ?
N1 C15 C20 121.04(18) . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 C25 118.92(19) . . ?
C15 C16 C25 121.59(19) . . ?
C18 C17 C16 122.0(2) . . ?
C18 C17 H261 119.0 . . ?
C16 C17 H261 119.0 . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 H251 120.5 . . ?
C19 C18 H251 120.5 . . ?
C18 C19 C20 121.6(2) . . ?
C18 C19 H35 119.2 . . ?
C20 C19 H35 119.2 . . ?
C19 C20 C15 119.7(2) . . ?
C19 C20 C21 117.5(2) . . ?
C15 C20 C21 122.76(19) . . ?
C20 C21 C22 111.2(2) . . ?
C20 C21 C23 111.7(2) . . ?
C22 C21 C23 110.2(2) . . ?
C20 C21 H51 107.9 . . ?
C22 C21 H51 107.9 . . ?
C23 C21 H51 107.9 . . ?
C21 C22 H29A 109.5 . . ?
C21 C22 H29B 109.5 . . ?
H29A C22 H29B 109.5 . . ?
C21 C22 H29C 109.5 . . ?
H29A C22 H29C 109.5 . . ?
H29B C22 H29C 109.5 . . ?
C21 C23 H45A 109.5 . . ?
C21 C23 H45B 109.5 . . ?
H45A C23 H45B 109.5 . . ?
C21 C23 H45C 109.5 . . ?
H45A C23 H45C 109.5 . . ?
H45B C23 H45C 109.5 . . ?
C25 C24 H36A 109.5 . . ?
C25 C24 H36B 109.5 . . ?
H36A C24 H36B 109.5 . . ?
C25 C24 H36C 109.5 . . ?
H36A C24 H36C 109.5 . . ?
H36B C24 H36C 109.5 . . ?
C16 C25 C24 110.86(19) . . ?
C16 C25 C26 112.8(2) . . ?
C24 C25 C26 109.50(19) . . ?
C16 C25 H33 107.8 . . ?
C24 C25 H33 107.8 . . ?
C26 C25 H33 107.8 . . ?
C25 C26 H32A 109.5 . . ?
C25 C26 H32B 109.5 . . ?
H32A C26 H32B 109.5 . . ?
C25 C26 H32C 109.5 . . ?
H32A C26 H32C 109.5 . . ?
H32B C26 H32C 109.5 . . ?
C2 C34 C35 115.16(19) . . ?
C2 C34 H15A 108.5 . . ?
C35 C34 H15A 108.5 . . ?
C2 C34 H15B 108.5 . . ?
C35 C34 H15B 108.5 . . ?
H15A C34 H15B 107.5 . . ?
C40 C35 C36 118.1(2) . . ?
C40 C35 C34 121.6(3) . . ?
C36 C35 C34 120.2(2) . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 H21 119.4 . . ?
C35 C36 H21 119.4 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H20 119.9 . . ?
C36 C37 H20 119.9 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H19 119.7 . . ?
C39 C38 H19 119.7 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H18 120.1 . . ?
C40 C39 H18 120.1 . . ?
C35 C40 C39 120.2(3) . . ?
C35 C40 H17 119.9 . . ?
C39 C40 H17 119.9 . . ?
C42 C41 H44A 109.5 . . ?
C42 C41 H44B 109.5 . . ?
H44A C41 H44B 109.5 . . ?
C42 C41 H44C 109.5 . . ?
H44A C41 H44C 109.5 . . ?
H44B C41 H44C 109.5 . . ?
C43 C42 C47 116.5(4) . . ?
C43 C42 C41 122.5(4) . . ?
C47 C42 C41 121.0(3) . . ?
C46 C47 C42 123.3(4) . . ?
C46 C47 H50 118.3 . . ?
C42 C47 H50 118.3 . . ?
C45 C46 C47 119.6(5) . . ?
C45 C46 H49 120.2 . . ?
C47 C46 H49 120.2 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H48 120.1 . . ?
C44 C45 H48 120.1 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H47 119.9 . . ?
C43 C44 H47 119.9 . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H46 119.7 . . ?
C44 C43 H46 119.7 . . ?
O1 C27 C28 114.73(17) . . ?
O1 C27 H37A 108.6 . . ?
C28 C27 H37A 108.6 . . ?
O1 C27 H37B 108.6 . . ?
C28 C27 H37B 108.6 . . ?
H37A C27 H37B 107.6 . . ?
C33 C28 C29 118.4(2) . . ?
C33 C28 C27 120.7(2) . . ?
C29 C28 C27 120.8(2) . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H55 119.8 . . ?
C28 C29 H55 119.8 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H40 119.6 . . ?
C29 C30 H40 119.6 . . ?
C30 C31 C32 119.2(2) . . ?
C30 C31 H41 120.4 . . ?
C32 C31 H41 120.4 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H42 119.9 . . ?
C33 C32 H42 119.9 . . ?
C28 C33 C32 121.1(2) . . ?
C28 C33 H43 119.4 . . ?
C32 C33 H43 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 1019675'
