# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_cbd047

_audit_creation_date             2013-05-30T10:56:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            chisholm1953
_chemical_formula_moiety         'C40 H57 Mg1 N3 O3'
_chemical_formula_sum            'C40 H57 Mg N3 O3'
_chemical_formula_weight         652.19
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/N'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   10.1789(4)
_cell_length_b                   16.5640(7)
_cell_length_c                   23.5952(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.303(3)
_cell_angle_gamma                90
_cell_volume                     3954.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9297
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       chunk
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.0435192
_diffrn_orient_matrix_ub_12      -0.0484538
_diffrn_orient_matrix_ub_13      0.0191262
_diffrn_orient_matrix_ub_21      0.0722271
_diffrn_orient_matrix_ub_22      0.0035684
_diffrn_orient_matrix_ub_23      -0.0254093
_diffrn_orient_matrix_ub_31      0.0516441
_diffrn_orient_matrix_ub_32      0.0358403
_diffrn_orient_matrix_ub_33      0.0283872
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_number            17563
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.103
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_ful 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             9046
_reflns_number_gt                6438
_reflns_threshold_expression     'I > 2\s(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+1.3930P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9046
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.055

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C39 C 1.2495(3) 0.2106(2) 0.07052(15) 0.0920(10) Uani 1 d . .
H39A H 1.3097 0.1735 0.0928 0.138 Uiso 1 calc . .
H39B H 1.2454 0.2617 0.0912 0.138 Uiso 1 calc . .
H39C H 1.2818 0.2207 0.0335 0.138 Uiso 1 calc . .
C40 C 1.1195(3) 0.08951(18) 0.03562(11) 0.0856(9) Uani 1 d . .
H40A H 1.1836 0.0567 0.0595 0.128 Uiso 1 calc . .
H40B H 1.1467 0.0936 -0.0028 0.128 Uiso 1 calc . .
H40C H 1.0321 0.0642 0.0336 0.128 Uiso 1 calc . .
C1 C 1.06295(16) 0.30161(10) 0.24239(7) 0.0326(4) Uani 1 d . .
C2 C 1.1415(2) 0.32205(13) 0.29915(8) 0.0462(5) Uani 1 d . .
H2A H 1.0912 0.3056 0.3304 0.069 Uiso 1 calc . .
H2B H 1.1576 0.3804 0.3013 0.069 Uiso 1 calc . .
H2C H 1.2261 0.2933 0.3024 0.069 Uiso 1 calc . .
C3 C 1.07632(18) 0.35659(11) 0.19801(7) 0.0379(4) Uani 1 d . .
H3 H 1.1161 0.4067 0.2094 0.045 Uiso 1 calc . .
C4 C 1.03912(18) 0.34794(11) 0.13899(7) 0.0382(4) Uani 1 d . .
C5 C 1.1006(2) 0.41032(14) 0.10238(9) 0.0561(6) Uani 1 d . .
H5A H 1.0941 0.3913 0.0628 0.084 Uiso 1 calc . .
H5B H 1.1937 0.418 0.1168 0.084 Uiso 1 calc . .
H5C H 1.0534 0.4617 0.104 0.084 Uiso 1 calc . .
C6 C 0.94151(18) 0.28605(11) 0.05416(7) 0.0371(4) Uani 1 d . .
C7 C 0.8495(2) 0.33553(13) 0.02242(7) 0.0455(5) Uani 1 d . .
C8 C 0.8355(2) 0.32851(16) -0.03702(8) 0.0587(6) Uani 1 d . .
H8 H 0.7731 0.3616 -0.0591 0.07 Uiso 1 calc . .
C9 C 0.9104(2) 0.27457(17) -0.06397(9) 0.0643(7) Uani 1 d . .
H9 H 0.9012 0.2715 -0.1044 0.077 Uiso 1 calc . .
C10 C 0.9984(2) 0.22528(16) -0.03237(8) 0.0588(6) Uani 1 d . .
H10 H 1.049 0.1878 -0.0514 0.071 Uiso 1 calc . .
C11 C 1.01548(19) 0.22874(13) 0.02710(8) 0.0441(5) Uani 1 d . .
C12 C 1.1132(2) 0.17368(14) 0.06129(8) 0.0516(5) Uani 1 d . .
H12 H 1.0819 0.1671 0.0997 0.062 Uiso 1 calc . .
C13 C 0.7637(2) 0.39606(14) 0.04972(8) 0.0548(5) Uani 1 d . .
H13 H 0.793 0.3966 0.0916 0.066 Uiso 1 calc . .
C14 C 0.6192(2) 0.37060(17) 0.04189(10) 0.0684(7) Uani 1 d . .
H14A H 0.566 0.4106 0.0598 0.103 Uiso 1 calc . .
H14B H 0.6099 0.3178 0.0598 0.103 Uiso 1 calc . .
H14C H 0.5888 0.367 0.0011 0.103 Uiso 1 calc . .
C15 C 0.7801(3) 0.48228(16) 0.02707(11) 0.0756(8) Uani 1 d . .
H15A H 0.8735 0.4977 0.0329 0.113 Uiso 1 calc . .
H15B H 0.7281 0.5199 0.0476 0.113 Uiso 1 calc . .
H15C H 0.749 0.4841 -0.0137 0.113 Uiso 1 calc . .
C16 C 1.01372(15) 0.17609(10) 0.28165(6) 0.0290(3) Uani 1 d . .
C17 C 1.12309(16) 0.12368(10) 0.28202(7) 0.0334(4) Uani 1 d . .
C18 C 1.14608(18) 0.06764(11) 0.32581(8) 0.0424(4) Uani 1 d . .
H18 H 1.2207 0.0331 0.3267 0.051 Uiso 1 calc . .
C19 C 1.06304(19) 0.06105(12) 0.36802(8) 0.0438(4) Uani 1 d . .
H19 H 1.0798 0.022 0.3974 0.053 Uiso 1 calc . .
C20 C 0.95548(18) 0.11176(12) 0.36699(7) 0.0404(4) Uani 1 d . .
H20 H 0.898 0.1071 0.3959 0.048 Uiso 1 calc . .
C21 C 0.92910(16) 0.16980(11) 0.32446(7) 0.0337(4) Uani 1 d . .
C22 C 0.81096(19) 0.22510(13) 0.32614(8) 0.0467(5) Uani 1 d . .
H22 H 0.8132 0.2658 0.295 0.056 Uiso 1 calc . .
C23 C 1.21487(18) 0.12588(11) 0.23550(8) 0.0410(4) Uani 1 d . .
H23 H 1.1941 0.1755 0.2121 0.049 Uiso 1 calc . .
C24 C 1.1911(2) 0.05309(14) 0.19665(10) 0.0568(6) Uani 1 d . .
H24A H 1.2509 0.0553 0.1668 0.085 Uiso 1 calc . .
H24B H 1.0993 0.0534 0.179 0.085 Uiso 1 calc . .
H24C H 1.2077 0.0036 0.219 0.085 Uiso 1 calc . .
C25 C 1.3598(2) 0.13014(17) 0.26024(11) 0.0674(7) Uani 1 d . .
H25A H 1.416 0.1317 0.2291 0.101 Uiso 1 calc . .
H25B H 1.3819 0.0825 0.284 0.101 Uiso 1 calc . .
H25C H 1.3745 0.179 0.2835 0.101 Uiso 1 calc . .
C26 C 0.6830(2) 0.17822(19) 0.31492(11) 0.0718(7) Uani 1 d . .
H26A H 0.608 0.2151 0.3161 0.108 Uiso 1 calc . .
H26B H 0.6798 0.1364 0.3441 0.108 Uiso 1 calc . .
H26C H 0.6783 0.1529 0.2772 0.108 Uiso 1 calc . .
C27 C 0.8149(3) 0.27097(16) 0.38273(11) 0.0695(7) Uani 1 d . .
H27A H 0.7371 0.306 0.382 0.104 Uiso 1 calc . .
H27B H 0.8952 0.304 0.3882 0.104 Uiso 1 calc . .
H27C H 0.815 0.2323 0.4142 0.104 Uiso 1 calc . .
C28 C 0.56988(18) 0.26871(13) 0.18110(8) 0.0450(4) Uani 1 d . .
H28 H 0.5502 0.2162 0.1664 0.054 Uiso 1 calc . .
C29 C 0.4673(2) 0.31500(15) 0.19722(10) 0.0551(5) Uani 1 d . .
H29 H 0.3796 0.2945 0.1941 0.066 Uiso 1 calc . .
C30 C 0.4952(2) 0.39127(15) 0.21777(10) 0.0580(6) Uani 1 d . .
H30 H 0.4269 0.4243 0.2296 0.07 Uiso 1 calc . .
C31 C 0.6227(2) 0.41963(13) 0.22116(8) 0.0516(5) Uani 1 d . .
H31 H 0.6435 0.4728 0.2344 0.062 Uiso 1 calc . .
C32 C 0.72031(19) 0.36916(11) 0.20480(7) 0.0400(4) Uani 1 d . .
H32 H 0.8086 0.3886 0.2076 0.048 Uiso 1 calc . .
C33 C 0.6627(3) 0.1142(3) -0.04047(12) 0.0971(10) Uani 1 d . .
H33A H 0.6336 0.1463 -0.0745 0.146 Uiso 1 calc . .
H33B H 0.6744 0.0579 -0.0515 0.146 Uiso 1 calc . .
H33C H 0.7468 0.1356 -0.0223 0.146 Uiso 1 calc . .
C34 C 0.5633(2) 0.11870(16) -0.00049(9) 0.0634(6) Uani 1 d . .
H34A H 0.4782 0.0969 -0.0183 0.076 Uiso 1 calc . .
H34B H 0.5496 0.1756 0.0104 0.076 Uiso 1 calc . .
C35 C 0.6932(2) 0.10675(12) 0.09059(7) 0.0430(4) Uani 1 d . .
C36 C 0.74360(19) 0.05343(11) 0.14133(7) 0.0405(4) Uani 1 d . .
C37 C 0.6230(2) 0.01646(14) 0.16535(10) 0.0556(5) Uani 1 d . .
H37A H 0.5695 0.0596 0.1796 0.083 Uiso 1 calc . .
H37B H 0.6528 -0.0205 0.1966 0.083 Uiso 1 calc . .
H37C H 0.5698 -0.0134 0.1352 0.083 Uiso 1 calc . .
C38 C 0.8282(2) -0.01407(13) 0.11931(9) 0.0549(5) Uani 1 d . .
H38A H 0.9053 0.0096 0.1041 0.082 Uiso 1 calc . .
H38B H 0.7754 -0.0441 0.0891 0.082 Uiso 1 calc . .
H38C H 0.8577 -0.0508 0.1507 0.082 Uiso 1 calc . .
Mg1 Mg 0.85274(5) 0.21257(3) 0.16500(2) 0.02867(14) Uani 1 d . .
N1 N 0.99118(13) 0.23464(8) 0.23674(5) 0.0286(3) Uani 1 d . .
N2 N 0.96047(14) 0.29055(8) 0.11575(6) 0.0327(3) Uani 1 d . .
N3 N 0.69544(14) 0.29398(9) 0.18513(6) 0.0352(3) Uani 1 d . .
O1 O 0.72598(13) 0.17745(8) 0.08807(5) 0.0406(3) Uani 1 d . .
O2 O 0.81706(13) 0.10091(7) 0.18075(5) 0.0387(3) Uani 1 d . .
O3 O 0.61081(17) 0.07084(9) 0.05041(6) 0.0634(4) Uani 1 d . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C39 0.0528(15) 0.113(3) 0.108(2) 0.011(2) -0.0008(15) 0.0069(15)
C40 0.125(3) 0.0768(18) 0.0572(15) -0.0183(13) 0.0202(15) 0.0273(17)
C1 0.0342(8) 0.0349(9) 0.0287(8) -0.0019(7) 0.0035(6) -0.0029(7)
C2 0.0572(12) 0.0453(11) 0.0341(9) 0.0015(8) -0.0048(8) -0.0165(9)
C3 0.0467(10) 0.0322(9) 0.0344(9) -0.0023(7) 0.0029(7) -0.0117(8)
C4 0.0453(10) 0.0370(9) 0.0332(8) 0.0028(7) 0.0081(7) -0.0072(8)
C5 0.0732(15) 0.0549(13) 0.0404(10) 0.0088(9) 0.0076(10) -0.0253(11)
C6 0.0406(9) 0.0452(10) 0.0267(8) -0.0004(7) 0.0093(7) -0.0075(8)
C7 0.0547(11) 0.0534(12) 0.0293(9) 0.0057(8) 0.0085(8) 0.0000(9)
C8 0.0665(14) 0.0791(16) 0.0307(9) 0.0077(10) 0.0059(9) 0.0078(12)
C9 0.0688(15) 0.0981(19) 0.0266(9) -0.0038(11) 0.0079(9) 0.0026(13)
C10 0.0585(13) 0.0861(17) 0.0342(10) -0.0123(11) 0.0163(9) 0.0015(12)
C11 0.0426(10) 0.0601(12) 0.0313(9) -0.0058(8) 0.0112(7) -0.0061(9)
C12 0.0517(12) 0.0656(14) 0.0393(10) -0.0092(10) 0.0130(9) 0.0094(10)
C13 0.0740(15) 0.0579(13) 0.0334(10) 0.0096(9) 0.0096(9) 0.0175(11)
C14 0.0726(16) 0.0806(17) 0.0541(13) 0.0204(12) 0.0164(11) 0.0298(13)
C15 0.111(2) 0.0599(15) 0.0564(14) 0.0116(12) 0.0107(14) 0.0176(15)
C16 0.0281(8) 0.0310(8) 0.0269(7) -0.0002(6) -0.0014(6) -0.0051(6)
C17 0.0295(8) 0.0317(9) 0.0385(9) 0.0019(7) 0.0018(7) -0.0031(7)
C18 0.0388(10) 0.0368(10) 0.0501(11) 0.0071(8) -0.0017(8) 0.0020(8)
C19 0.0501(11) 0.0400(10) 0.0391(9) 0.0122(8) -0.0044(8) -0.0045(8)
C20 0.0434(10) 0.0468(11) 0.0307(8) 0.0052(8) 0.0031(7) -0.0083(8)
C21 0.0324(8) 0.0398(9) 0.0282(8) 0.0007(7) 0.0002(6) -0.0039(7)
C22 0.0411(10) 0.0627(13) 0.0380(10) 0.0129(9) 0.0125(8) 0.0093(9)
C23 0.0353(9) 0.0381(10) 0.0512(11) 0.0061(8) 0.0116(8) 0.0036(8)
C24 0.0636(14) 0.0531(13) 0.0573(12) -0.0024(10) 0.0236(11) 0.0024(10)
C25 0.0375(11) 0.0862(18) 0.0808(16) 0.0039(14) 0.0170(11) -0.0065(11)
C26 0.0368(11) 0.109(2) 0.0691(15) -0.0025(15) 0.0033(10) 0.0038(13)
C27 0.0720(16) 0.0700(16) 0.0699(16) -0.0090(13) 0.0228(13) 0.0126(13)
C28 0.0369(10) 0.0523(12) 0.0466(10) 0.0050(9) 0.0087(8) 0.0038(8)
C29 0.0391(11) 0.0654(14) 0.0622(13) 0.0107(11) 0.0116(9) 0.0131(10)
C30 0.0541(13) 0.0640(15) 0.0581(13) 0.0110(11) 0.0163(10) 0.0267(11)
C31 0.0671(14) 0.0457(11) 0.0420(10) 0.0028(9) 0.0059(9) 0.0182(10)
C32 0.0458(10) 0.0418(10) 0.0317(8) 0.0028(8) 0.0019(7) 0.0068(8)
C33 0.081(2) 0.147(3) 0.0618(16) 0.0174(18) 0.0038(14) 0.024(2)
C34 0.0692(15) 0.0733(16) 0.0437(11) -0.0026(11) -0.0122(11) -0.0074(12)
C35 0.0516(11) 0.0432(11) 0.0326(9) -0.0038(8) -0.0029(8) -0.0078(9)
C36 0.0517(11) 0.0358(9) 0.0327(9) -0.0027(7) -0.0011(8) -0.0088(8)
C37 0.0587(13) 0.0546(13) 0.0524(12) 0.0045(10) 0.0006(10) -0.0150(10)
C38 0.0749(15) 0.0428(11) 0.0469(11) -0.0088(9) 0.0068(10) -0.0017(10)
Mg1 0.0302(3) 0.0308(3) 0.0251(3) -0.0017(2) 0.0036(2) -0.0012(2)
N1 0.0288(7) 0.0306(7) 0.0266(6) 0.0004(5) 0.0042(5) -0.0012(5)
N2 0.0381(8) 0.0351(8) 0.0257(6) -0.0012(6) 0.0069(6) -0.0023(6)
N3 0.0359(8) 0.0407(8) 0.0293(7) 0.0026(6) 0.0045(6) 0.0042(6)
O1 0.0497(7) 0.0399(7) 0.0309(6) 0.0014(5) -0.0022(5) -0.0044(6)
O2 0.0503(7) 0.0346(7) 0.0294(6) -0.0011(5) -0.0040(5) -0.0063(5)
O3 0.0847(11) 0.0565(9) 0.0429(8) -0.0010(7) -0.0208(7) -0.0154(8)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C39 C12 1.510(4) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C12 1.524(3) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C1 N1 1.327(2) . ?
C1 C3 1.406(2) . ?
C1 C2 1.520(2) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 C4 1.410(2) . ?
C3 H3 0.95 . ?
C4 N2 1.322(2) . ?
C4 C5 1.524(3) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C7 1.399(3) . ?
C6 C11 1.407(3) . ?
C6 N2 1.447(2) . ?
C7 C8 1.399(3) . ?
C7 C13 1.518(3) . ?
C8 C9 1.375(3) . ?
C8 H8 0.95 . ?
C9 C10 1.371(3) . ?
C9 H9 0.95 . ?
C10 C11 1.396(3) . ?
C10 H10 0.95 . ?
C11 C12 1.515(3) . ?
C12 H12 1 . ?
C13 C14 1.521(4) . ?
C13 C15 1.540(3) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C21 1.402(2) . ?
C16 C17 1.411(2) . ?
C16 N1 1.436(2) . ?
C17 C18 1.389(2) . ?
C17 C23 1.518(2) . ?
C18 C19 1.380(3) . ?
C18 H18 0.95 . ?
C19 C20 1.378(3) . ?
C19 H19 0.95 . ?
C20 C21 1.394(2) . ?
C20 H20 0.95 . ?
C21 C22 1.516(3) . ?
C22 C26 1.515(3) . ?
C22 C27 1.533(3) . ?
C22 H22 1 . ?
C23 C24 1.518(3) . ?
C23 C25 1.527(3) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 N3 1.338(2) . ?
C28 C29 1.382(3) . ?
C28 H28 0.95 . ?
C29 C30 1.372(3) . ?
C29 H29 0.95 . ?
C30 C31 1.374(3) . ?
C30 H30 0.95 . ?
C31 C32 1.385(3) . ?
C31 H31 0.95 . ?
C32 N3 1.343(2) . ?
C32 H32 0.95 . ?
C33 C34 1.458(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 O3 1.475(3) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 O1 1.221(2) . ?
C35 O3 1.335(2) . ?
C35 C36 1.530(3) . ?
C35 Mg1 2.8578(19) . ?
C36 O2 1.375(2) . ?
C36 C37 1.535(3) . ?
C36 C38 1.536(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
Mg1 O2 1.9288(13) . ?
Mg1 N1 2.1120(14) . ?
Mg1 N2 2.1217(15) . ?
Mg1 N3 2.1851(15) . ?
Mg1 O1 2.1872(13) . ?

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
C12 C39 H39A 109.5 . . ?
C12 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C12 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C12 C40 H40A 109.5 . . ?
C12 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C12 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C1 C3 124.34(15) . . ?
N1 C1 C2 120.33(15) . . ?
C3 C1 C2 115.30(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 129.24(16) . . ?
C1 C3 H3 115.4 . . ?
C4 C3 H3 115.4 . . ?
N2 C4 C3 124.56(16) . . ?
N2 C4 C5 121.31(16) . . ?
C3 C4 C5 114.11(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.84(16) . . ?
C7 C6 N2 121.01(16) . . ?
C11 C6 N2 118.12(16) . . ?
C6 C7 C8 118.46(19) . . ?
C6 C7 C13 122.85(16) . . ?
C8 C7 C13 118.69(19) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.88(19) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.03(19) . . ?
C10 C11 C12 120.82(18) . . ?
C6 C11 C12 121.13(16) . . ?
C39 C12 C11 111.8(2) . . ?
C39 C12 C40 110.5(2) . . ?
C11 C12 C40 113.12(19) . . ?
C39 C12 H12 107 . . ?
C11 C12 H12 107 . . ?
C40 C12 H12 107 . . ?
C7 C13 C14 111.0(2) . . ?
C7 C13 C15 112.08(19) . . ?
C14 C13 C15 110.8(2) . . ?
C7 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
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 . . ?
C21 C16 C17 119.78(15) . . ?
C21 C16 N1 121.39(14) . . ?
C17 C16 N1 118.82(14) . . ?
C18 C17 C16 118.95(16) . . ?
C18 C17 C23 119.14(16) . . ?
C16 C17 C23 121.90(15) . . ?
C19 C18 C17 121.55(17) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 119.18(17) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.52(17) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.01(16) . . ?
C20 C21 C22 119.24(16) . . ?
C16 C21 C22 121.74(15) . . ?
C26 C22 C21 110.81(19) . . ?
C26 C22 C27 110.26(18) . . ?
C21 C22 C27 112.16(17) . . ?
C26 C22 H22 107.8 . . ?
C21 C22 H22 107.8 . . ?
C27 C22 H22 107.8 . . ?
C17 C23 C24 110.34(15) . . ?
C17 C23 C25 111.72(17) . . ?
C24 C23 C25 110.53(18) . . ?
C17 C23 H23 108 . . ?
C24 C23 H23 108 . . ?
C25 C23 H23 108 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 123.5(2) . . ?
N3 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C30 C29 C28 118.3(2) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 119.58(19) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 118.6(2) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N3 C32 C31 122.82(19) . . ?
N3 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C34 O3 108.1(2) . . ?
C33 C34 H34A 110.1 . . ?
O3 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
O3 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O1 C35 O3 123.14(17) . . ?
O1 C35 C36 121.44(16) . . ?
O3 C35 C36 115.41(16) . . ?
O1 C35 Mg1 45.70(8) . . ?
O3 C35 Mg1 168.57(14) . . ?
C36 C35 Mg1 75.77(9) . . ?
O2 C36 C35 108.06(14) . . ?
O2 C36 C37 112.08(15) . . ?
C35 C36 C37 107.83(16) . . ?
O2 C36 C38 111.22(16) . . ?
C35 C36 C38 107.93(16) . . ?
C37 C36 C38 109.57(17) . . ?
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 . . ?
O2 Mg1 N1 97.74(5) . . ?
O2 Mg1 N2 143.99(6) . . ?
N1 Mg1 N2 89.66(5) . . ?
O2 Mg1 N3 113.08(6) . . ?
N1 Mg1 N3 99.17(5) . . ?
N2 Mg1 N3 100.28(6) . . ?
O2 Mg1 O1 78.38(5) . . ?
N1 Mg1 O1 172.77(6) . . ?
N2 Mg1 O1 90.03(5) . . ?
N3 Mg1 O1 87.99(5) . . ?
O2 Mg1 C35 54.83(5) . . ?
N1 Mg1 C35 151.98(6) . . ?
N2 Mg1 C35 109.27(6) . . ?
N3 Mg1 C35 97.55(6) . . ?
O1 Mg1 C35 23.55(5) . . ?
C1 N1 C16 116.66(13) . . ?
C1 N1 Mg1 122.47(11) . . ?
C16 N1 Mg1 120.86(10) . . ?
C4 N2 C6 117.48(14) . . ?
C4 N2 Mg1 122.43(11) . . ?
C6 N2 Mg1 119.92(11) . . ?
C28 N3 C32 117.18(16) . . ?
C28 N3 Mg1 120.56(13) . . ?
C32 N3 Mg1 122.17(12) . . ?
C35 O1 Mg1 110.75(11) . . ?
C36 O2 Mg1 121.20(11) . . ?
C35 O3 C34 117.57(17) . . ?
_database_code_depnum_ccdc_archive 'CCDC 957829'
#######################################################################
#
#                 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_cbd048

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Chisholm 1955'
_chemical_formula_moiety         'C42 H62 Mg1 N4 O3, C4 H10 O'
_chemical_formula_sum            'C46 H72 Mg N4 O4'
_chemical_formula_weight         769.38
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   17.5272(4)
_cell_length_b                   15.8378(4)
_cell_length_c                   18.0904(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.8470(10)
_cell_angle_gamma                90
_cell_volume                     4593.04(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10913
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.0365815
_diffrn_orient_matrix_ub_12      -0.014037
_diffrn_orient_matrix_ub_13      0.0287342
_diffrn_orient_matrix_ub_21      0.0302341
_diffrn_orient_matrix_ub_22      0.0425341
_diffrn_orient_matrix_ub_23      0.0426642
_diffrn_orient_matrix_ub_31      -0.0404518
_diffrn_orient_matrix_ub_32      0.0444845
_diffrn_orient_matrix_ub_33      -0.0317266
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_number            18839
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_ful 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             10545
_reflns_number_gt                7369
_reflns_threshold_expression     'I > 2\s(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.8552P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10545
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.051

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6188(2) 0.1593(2) 0.63470(18) 0.1055(11) Uani 1 d . .
H1A1 H 0.5795 0.1619 0.6608 0.158 Uiso 1 calc . .
H1A2 H 0.6427 0.2154 0.6355 0.158 Uiso 1 calc . .
H1A3 H 0.6636 0.1193 0.6639 0.158 Uiso 1 calc . .
C2A C 0.57443(16) 0.13087(19) 0.55012(17) 0.0855(8) Uani 1 d . .
H2A1 H 0.55 0.0743 0.549 0.103 Uiso 1 calc . .
H2A2 H 0.5285 0.1705 0.5206 0.103 Uiso 1 calc . .
C3A C 0.59488(14) 0.09872(14) 0.43207(13) 0.0676(6) Uani 1 d . .
H3A1 H 0.5488 0.1368 0.3992 0.081 Uiso 1 calc . .
H3A2 H 0.5716 0.0414 0.4303 0.081 Uiso 1 calc . .
C4A C 0.65924(16) 0.09670(17) 0.39872(15) 0.0789(7) Uani 1 d . .
H4A1 H 0.6342 0.0768 0.3427 0.118 Uiso 1 calc . .
H4A2 H 0.7043 0.0584 0.431 0.118 Uiso 1 calc . .
H4A3 H 0.6818 0.1536 0.4004 0.118 Uiso 1 calc . .
O1A O 0.63072(8) 0.12755(9) 0.51219(8) 0.0589(4) Uani 1 d . .
C1 C 0.20830(9) 0.33756(9) 1.02742(8) 0.0282(3) Uani 1 d . .
C2 C 0.13530(10) 0.38189(10) 0.98153(9) 0.0328(3) Uani 1 d . .
C3 C 0.10955(11) 0.44651(11) 1.01858(10) 0.0429(4) Uani 1 d . .
H3 H 0.061 0.4781 0.9875 0.051 Uiso 1 calc . .
C4 C 0.15286(12) 0.46566(12) 1.09926(11) 0.0491(5) Uani 1 d . .
H4 H 0.1345 0.51 1.1234 0.059 Uiso 1 calc . .
C5 C 0.22317(11) 0.41964(11) 1.14448(10) 0.0448(4) Uani 1 d . .
H5 H 0.2523 0.4319 1.2004 0.054 Uiso 1 calc . .
C6 C 0.25231(10) 0.35587(10) 1.11012(9) 0.0330(3) Uani 1 d . .
C7 C 0.29256(9) 0.28831(9) 0.96131(8) 0.0274(3) Uani 1 d . .
C8 C 0.34034(9) 0.22776(10) 0.94228(8) 0.0301(3) Uani 1 d . .
H8 H 0.3695 0.2483 0.9117 0.036 Uiso 1 calc . .
C9 C 0.35155(9) 0.14131(10) 0.96165(8) 0.0303(3) Uani 1 d . .
C10 C 0.32968(9) 0.01116(10) 1.01501(9) 0.0323(3) Uani 1 d . .
C11 C 0.30663(9) -0.05550(10) 0.95836(9) 0.0345(3) Uani 1 d . .
C12 C 0.33098(10) -0.13737(11) 0.98610(11) 0.0406(4) Uani 1 d . .
H12 H 0.3155 -0.1827 0.9485 0.049 Uiso 1 calc . .
C13 C 0.37709(11) -0.15406(11) 1.06695(11) 0.0446(4) Uani 1 d . .
H13 H 0.3948 -0.21 1.0844 0.054 Uiso 1 calc . .
C14 C 0.39715(10) -0.08894(12) 1.12211(11) 0.0439(4) Uani 1 d . .
H14 H 0.4278 -0.1009 1.1778 0.053 Uiso 1 calc . .
C15 C 0.37356(9) -0.00600(10) 1.09816(9) 0.0361(4) Uani 1 d . .
C16 C 0.25279(10) -0.04177(11) 0.86894(9) 0.0389(4) Uani 1 d . .
H16 H 0.2503 0.0203 0.8583 0.047 Uiso 1 calc . .
C17 C 0.16396(11) -0.07278(13) 0.84681(11) 0.0505(5) Uani 1 d . .
H17A H 0.1307 -0.063 0.7891 0.076 Uiso 1 calc . .
H17B H 0.1392 -0.0419 0.8786 0.076 Uiso 1 calc . .
H17C H 0.1648 -0.1333 0.8584 0.076 Uiso 1 calc . .
C18 C 0.28895(14) -0.08434(13) 0.81404(12) 0.0573(5) Uani 1 d . .
H18A H 0.3461 -0.0643 0.8283 0.086 Uiso 1 calc . .
H18B H 0.2545 -0.0702 0.7575 0.086 Uiso 1 calc . .
H18C H 0.2894 -0.1457 0.8212 0.086 Uiso 1 calc . .
C19 C 0.39401(10) 0.06472(12) 1.16053(10) 0.0423(4) Uani 1 d . .
H19 H 0.3464 0.1055 1.1408 0.051 Uiso 1 calc . .
C20 C 0.40287(12) 0.03383(13) 1.24362(10) 0.0529(5) Uani 1 d . .
H20A H 0.3527 0.0025 1.2382 0.079 Uiso 1 calc . .
H20B H 0.4099 0.0824 1.2794 0.079 Uiso 1 calc . .
H20C H 0.4517 -0.0032 1.2666 0.079 Uiso 1 calc . .
C21 C 0.47213(12) 0.11309(15) 1.16855(12) 0.0612(5) Uani 1 d . .
H21A H 0.4829 0.1582 1.2086 0.092 Uiso 1 calc . .
H21B H 0.4639 0.1378 1.1162 0.092 Uiso 1 calc . .
H21C H 0.5198 0.0744 1.186 0.092 Uiso 1 calc . .
C22 C 0.42304(10) 0.09906(12) 0.94862(11) 0.0434(4) Uani 1 d . .
H22A H 0.4606 0.0721 0.999 0.065 Uiso 1 calc . .
H22B H 0.4539 0.1416 0.9324 0.065 Uiso 1 calc . .
H22C H 0.4007 0.0563 0.9061 0.065 Uiso 1 calc . .
C23 C 0.30689(10) 0.37935(10) 0.94392(10) 0.0363(4) Uani 1 d . .
H23A H 0.2574 0.4005 0.8987 0.054 Uiso 1 calc . .
H23B H 0.3552 0.3824 0.9298 0.054 Uiso 1 calc . .
H23C H 0.3173 0.4139 0.992 0.054 Uiso 1 calc . .
C24 C 0.33110(10) 0.30763(11) 1.16119(9) 0.0387(4) Uani 1 d . .
H24 H 0.3316 0.2543 1.1318 0.046 Uiso 1 calc . .
C25 C 0.33362(15) 0.28320(15) 1.24339(12) 0.0673(6) Uani 1 d . .
H25A H 0.3852 0.2521 1.2738 0.101 Uiso 1 calc . .
H25B H 0.2855 0.2474 1.2361 0.101 Uiso 1 calc . .
H25C H 0.3318 0.3343 1.2732 0.101 Uiso 1 calc . .
C26 C 0.40875(13) 0.35723(17) 1.17146(15) 0.0802(8) Uani 1 d . .
H26A H 0.4584 0.3244 1.2041 0.12 Uiso 1 calc . .
H26B H 0.4091 0.4109 1.1986 0.12 Uiso 1 calc . .
H26C H 0.409 0.3684 1.1183 0.12 Uiso 1 calc . .
C27 C 0.08150(10) 0.36002(11) 0.89412(9) 0.0385(4) Uani 1 d . .
H27 H 0.1114 0.316 0.8764 0.046 Uiso 1 calc . .
C28 C -0.00102(11) 0.32264(12) 0.88731(11) 0.0476(4) Uani 1 d . .
H28A H -0.0352 0.3085 0.8307 0.071 Uiso 1 calc . .
H28B H -0.0306 0.3639 0.9064 0.071 Uiso 1 calc . .
H28C H 0.0096 0.2714 0.9204 0.071 Uiso 1 calc . .
C29 C 0.06573(12) 0.43552(13) 0.83740(11) 0.0528(5) Uani 1 d . .
H29A H 0.0306 0.418 0.782 0.079 Uiso 1 calc . .
H29B H 0.1191 0.4569 0.8396 0.079 Uiso 1 calc . .
H29C H 0.0374 0.4801 0.8542 0.079 Uiso 1 calc . .
C30 C 0.02653(9) 0.12104(10) 0.85057(9) 0.0317(3) Uani 1 d . .
H30 H 0.0103 0.103 0.8922 0.038 Uiso 1 calc . .
C31 C -0.03431(10) 0.12560(11) 0.77357(9) 0.0375(4) Uani 1 d . .
H31 H -0.0902 0.111 0.7634 0.045 Uiso 1 calc . .
C32 C -0.01377(10) 0.15191(10) 0.70972(9) 0.0361(4) Uani 1 d . .
C33 C 0.07147(10) 0.16911(10) 0.73058(9) 0.0354(4) Uani 1 d . .
H33 H 0.0901 0.1849 0.69 0.042 Uiso 1 calc . .
C34 C 0.12730(9) 0.16288(10) 0.80970(9) 0.0317(3) Uani 1 d . .
H34 H 0.1841 0.1755 0.8219 0.038 Uiso 1 calc . .
C35 C -0.16087(13) 0.15308(16) 0.61511(13) 0.0732(7) Uani 1 d . .
H35A H -0.1934 0.1786 0.5623 0.11 Uiso 1 calc . .
H35B H -0.1729 0.1825 0.6569 0.11 Uiso 1 calc . .
H35C H -0.1759 0.0934 0.6141 0.11 Uiso 1 calc . .
C36 C -0.04949(15) 0.17517(13) 0.56540(10) 0.0623(6) Uani 1 d . .
H36A H -0.0946 0.156 0.5152 0.093 Uiso 1 calc . .
H36B H 0.0017 0.144 0.5739 0.093 Uiso 1 calc . .
H36C H -0.04 0.2357 0.5615 0.093 Uiso 1 calc . .
C37 C 0.15168(8) 0.01469(9) 1.07874(8) 0.0289(3) Uani 1 d . .
C38 C 0.13239(9) 0.09549(10) 1.11432(9) 0.0313(3) Uani 1 d . .
C39 C 0.18373(11) 0.09705(12) 1.20604(10) 0.0448(4) Uani 1 d . .
H39A H 0.2433 0.099 1.2172 0.067 Uiso 1 calc . .
H39B H 0.1719 0.0461 1.2303 0.067 Uiso 1 calc . .
H39C H 0.1688 0.1471 1.2292 0.067 Uiso 1 calc . .
C40 C 0.03907(10) 0.09248(11) 1.09721(11) 0.0413(4) Uani 1 d . .
H40A H 0.0061 0.0917 1.0387 0.062 Uiso 1 calc . .
H40B H 0.0243 0.1424 1.1207 0.062 Uiso 1 calc . .
H40C H 0.0274 0.0414 1.1214 0.062 Uiso 1 calc . .
C41 C 0.17377(11) -0.13356(10) 1.08435(10) 0.0420(4) Uani 1 d . .
H41A H 0.2192 -0.1209 1.0668 0.05 Uiso 1 calc . .
H41B H 0.125 -0.1544 1.037 0.05 Uiso 1 calc . .
C42 C 0.20150(14) -0.19852(13) 1.14852(13) 0.0608(5) Uani 1 d . .
H42A H 0.2172 -0.2499 1.1279 0.091 Uiso 1 calc . .
H42B H 0.156 -0.2113 1.1651 0.091 Uiso 1 calc . .
H42C H 0.2497 -0.1774 1.1951 0.091 Uiso 1 calc . .
Mg1 Mg 0.19485(3) 0.14581(3) 0.99564(3) 0.02501(12) Uani 1 d . .
N1 N 0.23849(7) 0.26977(7) 0.99342(6) 0.0254(3) Uani 1 d . .
N2 N 0.30515(7) 0.09705(8) 0.99073(7) 0.0282(3) Uani 1 d . .
N3 N 0.10711(7) 0.14010(8) 0.87152(7) 0.0278(3) Uani 1 d . .
N4 N -0.07259(10) 0.16012(11) 0.63301(8) 0.0531(4) Uani 1 d . .
O1 O 0.16658(6) 0.01676(7) 1.01831(6) 0.0316(2) Uani 1 d . .
O2 O 0.15066(7) 0.16292(7) 1.07651(6) 0.0368(3) Uani 1 d . .
O3 O 0.15127(7) -0.05729(7) 1.11656(6) 0.0360(3) Uani 1 d . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1A 0.132(3) 0.112(2) 0.104(2) -0.0186(18) 0.080(2) -0.049(2)
C2A 0.0668(15) 0.090(2) 0.106(2) -0.0056(16) 0.0418(15) -0.0222(14)
C3A 0.0639(13) 0.0501(13) 0.0672(13) -0.0068(10) 0.0042(11) -0.0133(10)
C4A 0.0859(17) 0.0755(17) 0.0698(15) -0.0205(12) 0.0258(13) -0.0033(13)
O1A 0.0471(7) 0.0611(9) 0.0630(8) -0.0077(7) 0.0165(7) -0.0123(6)
C1 0.0337(8) 0.0246(8) 0.0303(7) -0.0023(6) 0.0170(6) -0.0041(6)
C2 0.0392(8) 0.0282(8) 0.0354(8) -0.0015(6) 0.0194(7) 0.0020(7)
C3 0.0451(9) 0.0358(10) 0.0503(10) -0.0065(8) 0.0220(8) 0.0070(8)
C4 0.0561(11) 0.0430(11) 0.0546(11) -0.0180(9) 0.0290(9) 0.0009(9)
C5 0.0527(11) 0.0444(10) 0.0399(9) -0.0166(8) 0.0214(8) -0.0091(8)
C6 0.0383(8) 0.0306(8) 0.0328(8) -0.0055(6) 0.0172(7) -0.0073(7)
C7 0.0274(7) 0.0305(8) 0.0216(6) 0.0005(6) 0.0070(6) -0.0026(6)
C8 0.0286(7) 0.0345(8) 0.0304(7) 0.0020(6) 0.0152(6) -0.0014(6)
C9 0.0255(7) 0.0354(9) 0.0302(7) 0.0012(6) 0.0115(6) 0.0023(6)
C10 0.0252(7) 0.0325(9) 0.0408(8) 0.0069(7) 0.0150(6) 0.0065(6)
C11 0.0324(8) 0.0330(9) 0.0430(9) 0.0048(7) 0.0202(7) 0.0064(7)
C12 0.0411(9) 0.0325(9) 0.0530(10) 0.0030(7) 0.0240(8) 0.0078(7)
C13 0.0431(10) 0.0338(10) 0.0607(11) 0.0145(8) 0.0248(9) 0.0138(8)
C14 0.0356(9) 0.0468(11) 0.0453(9) 0.0155(8) 0.0121(7) 0.0126(8)
C15 0.0264(7) 0.0391(9) 0.0408(8) 0.0075(7) 0.0116(7) 0.0060(7)
C16 0.0480(10) 0.0316(9) 0.0387(8) 0.0009(7) 0.0191(7) 0.0085(7)
C17 0.0503(11) 0.0522(12) 0.0439(10) -0.0093(8) 0.0138(8) -0.0013(9)
C18 0.0789(14) 0.0515(12) 0.0536(11) 0.0053(9) 0.0394(11) 0.0165(10)
C19 0.0341(8) 0.0470(10) 0.0378(9) 0.0070(7) 0.0062(7) 0.0079(7)
C20 0.0505(11) 0.0600(13) 0.0406(9) 0.0079(9) 0.0105(8) 0.0145(9)
C21 0.0507(11) 0.0704(15) 0.0524(11) -0.0018(10) 0.0103(9) -0.0138(10)
C22 0.0346(9) 0.0450(11) 0.0588(11) 0.0051(8) 0.0273(8) 0.0071(7)
C23 0.0409(9) 0.0336(9) 0.0392(8) 0.0020(7) 0.0212(7) -0.0048(7)
C24 0.0424(9) 0.0399(10) 0.0284(8) -0.0071(7) 0.0086(7) -0.0072(7)
C25 0.0854(16) 0.0686(15) 0.0494(11) 0.0168(10) 0.0288(11) 0.0082(12)
C26 0.0392(11) 0.102(2) 0.0779(15) 0.0361(14) 0.0011(10) -0.0136(12)
C27 0.0417(9) 0.0384(10) 0.0341(8) -0.0004(7) 0.0142(7) 0.0128(7)
C28 0.0477(10) 0.0442(11) 0.0459(10) -0.0063(8) 0.0137(8) 0.0036(8)
C29 0.0581(11) 0.0562(12) 0.0449(10) 0.0122(9) 0.0218(9) 0.0158(10)
C30 0.0329(8) 0.0312(8) 0.0326(8) -0.0035(6) 0.0148(6) -0.0036(6)
C31 0.0274(8) 0.0421(10) 0.0378(8) -0.0083(7) 0.0077(7) -0.0020(7)
C32 0.0380(9) 0.0325(9) 0.0294(8) -0.0045(6) 0.0050(7) 0.0058(7)
C33 0.0432(9) 0.0345(9) 0.0285(7) -0.0003(6) 0.0144(7) -0.0007(7)
C34 0.0300(8) 0.0323(8) 0.0329(8) -0.0014(6) 0.0127(6) -0.0013(6)
C35 0.0445(11) 0.0860(17) 0.0584(12) -0.0064(12) -0.0107(10) 0.0113(11)
C36 0.0909(16) 0.0472(12) 0.0290(9) 0.0021(8) 0.0040(9) -0.0006(11)
C37 0.0233(7) 0.0312(8) 0.0316(7) 0.0032(6) 0.0104(6) -0.0016(6)
C38 0.0343(8) 0.0307(8) 0.0349(8) 0.0017(6) 0.0202(7) 0.0000(6)
C39 0.0498(10) 0.0512(11) 0.0372(9) -0.0039(8) 0.0214(8) 0.0033(8)
C40 0.0376(9) 0.0393(10) 0.0542(10) 0.0027(8) 0.0260(8) 0.0028(7)
C41 0.0475(10) 0.0300(9) 0.0479(9) 0.0011(7) 0.0186(8) 0.0057(7)
C42 0.0781(14) 0.0418(11) 0.0755(13) 0.0188(10) 0.0445(12) 0.0185(10)
Mg1 0.0242(2) 0.0262(3) 0.0245(2) 0.00081(19) 0.00977(19) 0.00028(19)
N1 0.0280(6) 0.0260(6) 0.0235(5) -0.0007(5) 0.0117(5) 0.0003(5)
N2 0.0254(6) 0.0280(7) 0.0308(6) 0.0034(5) 0.0110(5) 0.0036(5)
N3 0.0286(6) 0.0259(7) 0.0272(6) -0.0001(5) 0.0095(5) 0.0004(5)
N4 0.0476(9) 0.0668(11) 0.0295(7) -0.0032(7) -0.0004(6) 0.0097(8)
O1 0.0362(6) 0.0304(6) 0.0315(5) 0.0001(4) 0.0168(4) 0.0002(4)
O2 0.0500(7) 0.0279(6) 0.0442(6) -0.0008(5) 0.0310(5) -0.0030(5)
O3 0.0440(6) 0.0285(6) 0.0421(6) 0.0059(5) 0.0242(5) 0.0029(5)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1A C2A 1.478(4) . ?
C1A H1A1 0.98 . ?
C1A H1A2 0.98 . ?
C1A H1A3 0.98 . ?
C2A O1A 1.412(3) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C3A O1A 1.403(2) . ?
C3A C4A 1.479(3) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A H4A1 0.98 . ?
C4A H4A2 0.98 . ?
C4A H4A3 0.98 . ?
C1 C2 1.400(2) . ?
C1 C6 1.409(2) . ?
C1 N1 1.4403(18) . ?
C2 C3 1.395(2) . ?
C2 C27 1.518(2) . ?
C3 C4 1.379(2) . ?
C3 H3 0.95 . ?
C4 C5 1.380(3) . ?
C4 H4 0.95 . ?
C5 C6 1.387(2) . ?
C5 H5 0.95 . ?
C6 C24 1.521(2) . ?
C7 N1 1.3292(17) . ?
C7 C8 1.405(2) . ?
C7 C23 1.518(2) . ?
C8 C9 1.407(2) . ?
C8 H8 0.95 . ?
C9 N2 1.3325(18) . ?
C9 C22 1.521(2) . ?
C10 C15 1.411(2) . ?
C10 C11 1.412(2) . ?
C10 N2 1.4406(19) . ?
C11 C12 1.393(2) . ?
C11 C16 1.523(2) . ?
C12 C13 1.381(2) . ?
C12 H12 0.95 . ?
C13 C14 1.378(3) . ?
C13 H13 0.95 . ?
C14 C15 1.393(2) . ?
C14 H14 0.95 . ?
C15 C19 1.526(2) . ?
C16 C17 1.524(2) . ?
C16 C18 1.533(2) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C21 1.524(3) . ?
C19 C20 1.528(2) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C26 1.516(3) . ?
C24 C25 1.520(2) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C28 1.521(2) . ?
C27 C29 1.526(2) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 N3 1.3404(19) . ?
C30 C31 1.372(2) . ?
C30 H30 0.95 . ?
C31 C32 1.405(2) . ?
C31 H31 0.95 . ?
C32 N4 1.360(2) . ?
C32 C33 1.412(2) . ?
C33 C34 1.372(2) . ?
C33 H33 0.95 . ?
C34 N3 1.3513(18) . ?
C34 H34 0.95 . ?
C35 N4 1.451(3) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 N4 1.455(3) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 O1 1.2228(16) . ?
C37 O3 1.3311(17) . ?
C37 C38 1.530(2) . ?
C37 Mg1 2.8399(15) . ?
C38 O2 1.3741(18) . ?
C38 C39 1.535(2) . ?
C38 C40 1.537(2) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 O3 1.4628(19) . ?
C41 C42 1.479(2) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
Mg1 O2 1.9313(11) . ?
Mg1 N1 2.1132(13) . ?
Mg1 N2 2.1167(12) . ?
Mg1 N3 2.1500(12) . ?
Mg1 O1 2.1807(11) . ?

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
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O1A C2A C1A 109.6(2) . . ?
O1A C2A H2A1 109.7 . . ?
C1A C2A H2A1 109.7 . . ?
O1A C2A H2A2 109.7 . . ?
C1A C2A H2A2 109.7 . . ?
H2A1 C2A H2A2 108.2 . . ?
O1A C3A C4A 109.38(18) . . ?
O1A C3A H3A1 109.8 . . ?
C4A C3A H3A1 109.8 . . ?
O1A C3A H3A2 109.8 . . ?
C4A C3A H3A2 109.8 . . ?
H3A1 C3A H3A2 108.2 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C3A O1A C2A 113.90(17) . . ?
C2 C1 C6 120.22(13) . . ?
C2 C1 N1 121.74(12) . . ?
C6 C1 N1 117.97(13) . . ?
C3 C2 C1 118.60(14) . . ?
C3 C2 C27 118.86(14) . . ?
C1 C2 C27 122.50(13) . . ?
C4 C3 C2 121.55(16) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.26(16) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.42(15) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.89(15) . . ?
C5 C6 C24 120.13(14) . . ?
C1 C6 C24 120.97(13) . . ?
N1 C7 C8 123.88(13) . . ?
N1 C7 C23 120.48(13) . . ?
C8 C7 C23 115.64(12) . . ?
C7 C8 C9 129.81(13) . . ?
C7 C8 H8 115.1 . . ?
C9 C8 H8 115.1 . . ?
N2 C9 C8 124.34(13) . . ?
N2 C9 C22 120.16(14) . . ?
C8 C9 C22 115.49(13) . . ?
C15 C10 C11 120.15(14) . . ?
C15 C10 N2 118.26(14) . . ?
C11 C10 N2 121.48(13) . . ?
C12 C11 C10 118.57(14) . . ?
C12 C11 C16 118.90(15) . . ?
C10 C11 C16 122.46(14) . . ?
C13 C12 C11 121.50(16) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.49(16) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.60(16) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 118.58(15) . . ?
C14 C15 C19 120.72(15) . . ?
C10 C15 C19 120.70(14) . . ?
C11 C16 C17 111.19(14) . . ?
C11 C16 C18 112.60(14) . . ?
C17 C16 C18 109.52(15) . . ?
C11 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C15 111.89(15) . . ?
C21 C19 C20 109.71(15) . . ?
C15 C19 C20 113.10(15) . . ?
C21 C19 H19 107.3 . . ?
C15 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.02(16) . . ?
C26 C24 C6 111.33(15) . . ?
C25 C24 C6 112.48(15) . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C6 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 C28 110.07(13) . . ?
C2 C27 C29 112.89(15) . . ?
C28 C27 C29 110.04(14) . . ?
C2 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 124.95(14) . . ?
N3 C30 H30 117.5 . . ?
C31 C30 H30 117.5 . . ?
C30 C31 C32 119.88(14) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N4 C32 C31 121.80(15) . . ?
N4 C32 C33 122.56(15) . . ?
C31 C32 C33 115.64(13) . . ?
C34 C33 C32 119.75(14) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N3 C34 C33 124.58(14) . . ?
N3 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 O3 122.00(14) . . ?
O1 C37 C38 121.13(13) . . ?
O3 C37 C38 116.88(12) . . ?
O1 C37 Mg1 46.23(7) . . ?
O3 C37 Mg1 163.00(10) . . ?
C38 C37 Mg1 76.27(8) . . ?
O2 C38 C37 107.76(11) . . ?
O2 C38 C39 111.89(13) . . ?
C37 C38 C39 109.60(13) . . ?
O2 C38 C40 111.52(13) . . ?
C37 C38 C40 106.70(12) . . ?
C39 C38 C40 109.21(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C42 108.53(14) . . ?
O3 C41 H41A 110 . . ?
C42 C41 H41A 110 . . ?
O3 C41 H41B 110 . . ?
C42 C41 H41B 110 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 Mg1 N1 98.23(5) . . ?
O2 Mg1 N2 137.37(5) . . ?
N1 Mg1 N2 89.68(5) . . ?
O2 Mg1 N3 117.41(5) . . ?
N1 Mg1 N3 97.52(5) . . ?
N2 Mg1 N3 102.75(5) . . ?
O2 Mg1 O1 78.33(4) . . ?
N1 Mg1 O1 170.33(5) . . ?
N2 Mg1 O1 86.95(4) . . ?
N3 Mg1 O1 92.06(4) . . ?
O2 Mg1 C37 55.06(4) . . ?
N1 Mg1 C37 149.92(5) . . ?
N2 Mg1 C37 101.47(5) . . ?
N3 Mg1 C37 106.91(5) . . ?
O1 Mg1 C37 23.88(4) . . ?
C7 N1 C1 118.15(12) . . ?
C7 N1 Mg1 122.76(10) . . ?
C1 N1 Mg1 119.09(8) . . ?
C9 N2 C10 117.55(12) . . ?
C9 N2 Mg1 122.56(10) . . ?
C10 N2 Mg1 119.79(9) . . ?
C30 N3 C34 115.12(12) . . ?
C30 N3 Mg1 122.13(9) . . ?
C34 N3 Mg1 122.48(10) . . ?
C32 N4 C35 121.36(16) . . ?
C32 N4 C36 121.32(16) . . ?
C35 N4 C36 117.31(16) . . ?
C37 O1 Mg1 109.89(9) . . ?
C38 O2 Mg1 120.90(9) . . ?
C37 O3 C41 116.37(11) . . ?

# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 957830'