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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  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 
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data_test

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Octa-(3,5-di-tert-butylphenyl)-tetraazaporphyrin magnesium monohydrate'
_chemical_name_common            (3,5-di-tBuPh)8TAPMgH2O
_chemical_melting_point          ?
_chemical_formula_moiety         'C128 H168 Mg N8 O'
_chemical_formula_sum            'C128 H168 Mg N8 O'
_chemical_formula_weight         1859.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'

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

_cell_length_a                   22.085(9)
_cell_length_b                   35.163(14)
_cell_length_c                   18.194(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14129(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4048
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9891
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.'

_exptl_special_details           
; 
 SADABS (Sheldrick, 1997) 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            65956
_diffrn_reflns_av_R_equivalents  0.2149
_diffrn_reflns_av_sigmaI/netI    0.2047
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12441
_reflns_number_gt                4802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)
;
_computing_publication_material  
;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)
;

_refine_special_details          SQUEEZE

_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)+(0.1053P)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         12441
_refine_ls_number_parameters     678
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.2546
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.895
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.756 0.116 0.025 178 72 ' '
2 0.250 0.250 0.094 602 276 ' '
3 0.744 0.385 0.025 177 70 ' '
4 0.256 0.616 -0.025 178 70 ' '
5 0.750 0.750 -0.094 602 273 ' '
6 0.244 0.885 -0.025 177 69 ' '
7 0.250 0.750 0.151 8 0 ' '
8 0.209 0.713 0.191 6 1 ' '
9 0.291 0.787 0.191 7 0 ' '
10 0.750 0.750 0.406 602 273 ' '
11 0.744 0.116 0.525 177 72 ' '
12 0.756 0.385 0.525 177 71 ' '
13 0.244 0.616 0.475 177 70 ' '
14 0.256 0.885 0.475 177 69 ' '
15 0.787 0.217 0.312 7 1 ' '
16 0.713 0.283 0.312 7 1 ' '
17 0.750 0.250 0.358 6 0 ' '
18 0.250 0.250 0.594 602 276 ' '
19 0.250 0.750 0.651 8 0 ' '
20 0.291 0.713 0.691 6 1 ' '
21 0.209 0.787 0.691 6 1 ' '
22 0.713 0.217 0.812 7 1 ' '
23 0.787 0.283 0.812 8 1 ' '
24 0.750 0.250 0.858 6 0 ' '
_platon_squeeze_details          
;
;

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 0.2500 0.2500 0.29246(11) 0.0183(5) Uani 1 2 d S . .
O1 O 0.2500 0.2500 0.1816(2) 0.0339(12) Uani 1 2 d S . .
C1 C 0.38255(17) 0.23454(13) 0.3295(3) 0.0239(11) Uani 1 1 d . . .
N1 N 0.39742(14) 0.27121(11) 0.3304(2) 0.0265(10) Uani 1 1 d . . .
C2 C 0.35801(18) 0.29953(13) 0.3279(2) 0.0263(11) Uani 1 1 d . . .
C3 C 0.37660(18) 0.33873(13) 0.3387(2) 0.0245(11) Uani 1 1 d . . .
C4 C 0.32309(18) 0.35925(13) 0.3429(3) 0.0300(12) Uani 1 1 d . . .
C5 C 0.27482(17) 0.33314(13) 0.3311(2) 0.0230(11) Uani 1 1 d . . .
N2 N 0.29768(14) 0.29666(11) 0.3219(2) 0.0300(10) Uani 1 1 d . . .
N3 N 0.21576(14) 0.34231(11) 0.3326(2) 0.0267(10) Uani 1 1 d . . .
C6 C 0.17055(18) 0.31733(15) 0.3286(3) 0.0296(12) Uani 1 1 d . . .
N4 N 0.32494(14) 0.22002(11) 0.3215(2) 0.0285(10) Uani 1 1 d . . .
C7 C 0.42470(18) 0.20394(14) 0.3399(2) 0.0268(11) Uani 1 1 d . . .
C8 C 0.49151(18) 0.20853(14) 0.3501(3) 0.0275(12) Uani 1 1 d . . .
C9 C 0.53033(18) 0.18898(14) 0.3039(3) 0.0321(12) Uani 1 1 d . . .
H2 H 0.5143 0.1740 0.2649 0.039 Uiso 1 1 calc R . .
C10 C 0.59258(17) 0.19110(15) 0.3141(3) 0.0365(13) Uani 1 1 d . . .
C11 C 0.6144(2) 0.21322(15) 0.3734(3) 0.0401(14) Uani 1 1 d . . .
H3 H 0.6567 0.2142 0.3822 0.048 Uiso 1 1 calc R . .
C12 C 0.57582(18) 0.23351(14) 0.4191(3) 0.0314(12) Uani 1 1 d . . .
C13 C 0.51316(18) 0.23075(14) 0.4047(3) 0.0291(12) Uani 1 1 d . . .
H109 H 0.4856 0.2449 0.4340 0.035 Uiso 1 1 calc R . .
C14 C 0.6368(2) 0.16988(18) 0.2665(3) 0.0540(17) Uani 1 1 d . . .
C15 C 0.6052(3) 0.1480(2) 0.2028(4) 0.100(3) Uani 1 1 d . . .
H5 H 0.6360 0.1368 0.1706 0.150 Uiso 1 1 calc R . .
H6 H 0.5801 0.1656 0.1745 0.150 Uiso 1 1 calc R . .
H7 H 0.5798 0.1278 0.2233 0.150 Uiso 1 1 calc R . .
C16 C 0.6745(2) 0.1430(2) 0.3111(4) 0.074(2) Uani 1 1 d . . .
H8 H 0.6958 0.1572 0.3496 0.111 Uiso 1 1 calc R . .
H9 H 0.7041 0.1304 0.2791 0.111 Uiso 1 1 calc R . .
H10 H 0.6483 0.1238 0.3338 0.111 Uiso 1 1 calc R . .
C17 C 0.6803(3) 0.1989(2) 0.2268(4) 0.080(2) Uani 1 1 d . . .
H11 H 0.7004 0.2149 0.2636 0.120 Uiso 1 1 calc R . .
H12 H 0.6567 0.2150 0.1934 0.120 Uiso 1 1 calc R . .
H13 H 0.7109 0.1849 0.1987 0.120 Uiso 1 1 calc R . .
C18 C 0.5990(2) 0.25558(16) 0.4832(3) 0.0393(14) Uani 1 1 d . . .
C19 C 0.6677(2) 0.2586(2) 0.4882(4) 0.102(3) Uani 1 1 d . . .
H14 H 0.6852 0.2330 0.4929 0.153 Uiso 1 1 calc R . .
H15 H 0.6788 0.2738 0.5313 0.153 Uiso 1 1 calc R . .
H16 H 0.6834 0.2708 0.4437 0.153 Uiso 1 1 calc R . .
C20 C 0.5731(3) 0.29580(19) 0.4850(4) 0.081(2) Uani 1 1 d . . .
H17 H 0.5809 0.3083 0.4378 0.122 Uiso 1 1 calc R . .
H18 H 0.5925 0.3103 0.5245 0.122 Uiso 1 1 calc R . .
H19 H 0.5294 0.2946 0.4937 0.122 Uiso 1 1 calc R . .
C21 C 0.5766(3) 0.2368(2) 0.5577(4) 0.094(3) Uani 1 1 d . . .
H20 H 0.5326 0.2334 0.5560 0.142 Uiso 1 1 calc R . .
H21 H 0.5871 0.2535 0.5990 0.142 Uiso 1 1 calc R . .
H22 H 0.5962 0.2121 0.5641 0.142 Uiso 1 1 calc R . .
C22 C 0.43757(19) 0.35306(14) 0.3493(3) 0.0287(12) Uani 1 1 d . . .
C23 C 0.48451(17) 0.34048(14) 0.3040(3) 0.0273(11) Uani 1 1 d . . .
H23 H 0.4763 0.3224 0.2665 0.033 Uiso 1 1 calc R . .
C24 C 0.54269(18) 0.35409(14) 0.3130(3) 0.0289(12) Uani 1 1 d . . .
C25 C 0.55401(19) 0.38035(14) 0.3665(3) 0.0294(12) Uani 1 1 d . . .
H24 H 0.5940 0.3898 0.3727 0.035 Uiso 1 1 calc R . .
C26 C 0.5079(2) 0.39345(14) 0.4122(3) 0.0321(12) Uani 1 1 d . A .
C27 C 0.45036(19) 0.37838(14) 0.4034(2) 0.0255(11) Uani 1 1 d . . .
H25 H 0.4191 0.3860 0.4362 0.031 Uiso 1 1 calc R . .
C28 C 0.5925(2) 0.34087(17) 0.2588(3) 0.0397(14) Uani 1 1 d . . .
C29 C 0.5925(3) 0.2993(2) 0.2500(4) 0.088(2) Uani 1 1 d . . .
H26 H 0.5534 0.2910 0.2304 0.132 Uiso 1 1 calc R . .
H27 H 0.5995 0.2872 0.2978 0.132 Uiso 1 1 calc R . .
H28 H 0.6248 0.2919 0.2159 0.132 Uiso 1 1 calc R . .
C30 C 0.5790(3) 0.3580(2) 0.1848(4) 0.083(2) Uani 1 1 d . . .
H29 H 0.5905 0.3849 0.1849 0.124 Uiso 1 1 calc R . .
H30 H 0.5356 0.3557 0.1744 0.124 Uiso 1 1 calc R . .
H31 H 0.6021 0.3445 0.1469 0.124 Uiso 1 1 calc R . .
C31 C 0.6551(2) 0.3552(2) 0.2821(4) 0.086(3) Uani 1 1 d . . .
H32 H 0.6856 0.3463 0.2469 0.129 Uiso 1 1 calc R . .
H33 H 0.6648 0.3454 0.3311 0.129 Uiso 1 1 calc R . .
H34 H 0.6551 0.3831 0.2833 0.129 Uiso 1 1 calc R . .
C32 C 0.5230(2) 0.42153(13) 0.4753(3) 0.0346(13) Uani 1 1 d . . .
C33 C 0.5524(4) 0.3988(2) 0.5360(4) 0.109(3) Uani 1 1 d . A .
H35 H 0.5570 0.4149 0.5797 0.164 Uiso 1 1 calc R . .
H36 H 0.5923 0.3900 0.5198 0.164 Uiso 1 1 calc R . .
H37 H 0.5269 0.3768 0.5480 0.164 Uiso 1 1 calc R . .
C34 C 0.5656(2) 0.45259(16) 0.4474(3) 0.0624(19) Uani 1 1 d . A .
H38 H 0.5697 0.4724 0.4850 0.094 Uiso 1 1 calc R . .
H39 H 0.5490 0.4638 0.4024 0.094 Uiso 1 1 calc R . .
H40 H 0.6054 0.4415 0.4370 0.094 Uiso 1 1 calc R . .
C35 C 0.4675(2) 0.44122(18) 0.5042(3) 0.0643(19) Uani 1 1 d . A 1
H41 H 0.4411 0.4226 0.5282 0.096 Uiso 1 1 calc R . .
H42 H 0.4458 0.4532 0.4635 0.096 Uiso 1 1 calc R . .
H43 H 0.4795 0.4607 0.5399 0.096 Uiso 1 1 calc R . .
C36 C 0.31490(17) 0.40033(13) 0.3561(3) 0.0231(11) Uani 1 1 d . . .
C37 C 0.34459(18) 0.42682(14) 0.3129(3) 0.0288(12) Uani 1 1 d . . .
H44 H 0.3684 0.4185 0.2725 0.035 Uiso 1 1 calc R . .
C38 C 0.33992(17) 0.46528(14) 0.3279(3) 0.0282(12) Uani 1 1 d . . .
C39 C 0.30680(18) 0.47602(14) 0.3898(3) 0.0302(12) Uani 1 1 d . . .
H45 H 0.3048 0.5023 0.4018 0.036 Uiso 1 1 calc R . .
C40 C 0.27644(19) 0.45021(15) 0.4351(3) 0.0326(13) Uani 1 1 d . B .
C41 C 0.28052(18) 0.41160(14) 0.4162(3) 0.0278(12) Uani 1 1 d . . .
H46 H 0.2597 0.3931 0.4447 0.033 Uiso 1 1 calc R . .
C42 C 0.37136(19) 0.49457(14) 0.2801(3) 0.0326(12) Uani 1 1 d . . .
C43 C 0.4085(3) 0.47638(17) 0.2183(3) 0.0637(19) Uani 1 1 d . . .
H47 H 0.4294 0.4963 0.1905 0.096 Uiso 1 1 calc R . .
H48 H 0.3815 0.4623 0.1854 0.096 Uiso 1 1 calc R . .
H49 H 0.4384 0.4589 0.2396 0.096 Uiso 1 1 calc R . .
C44 C 0.4126(3) 0.51867(19) 0.3249(3) 0.071(2) Uani 1 1 d . . .
H50 H 0.3893 0.5317 0.3631 0.106 Uiso 1 1 calc R . .
H51 H 0.4322 0.5376 0.2931 0.106 Uiso 1 1 calc R . .
H52 H 0.4436 0.5026 0.3478 0.106 Uiso 1 1 calc R . .
C45 C 0.3235(2) 0.52018(18) 0.2429(3) 0.0606(18) Uani 1 1 d . . .
H53 H 0.2986 0.5324 0.2806 0.091 Uiso 1 1 calc R . .
H54 H 0.2977 0.5047 0.2109 0.091 Uiso 1 1 calc R . .
H55 H 0.3439 0.5397 0.2134 0.091 Uiso 1 1 calc R . .
C46 C 0.2421(2) 0.46273(15) 0.5032(3) 0.0375(13) Uani 1 1 d DU . .
C47A C 0.2624(4) 0.4401(3) 0.5715(4) 0.063(3) Uani 0.752(9) 1 d PDU B 1
H91 H 0.2614 0.4128 0.5604 0.094 Uiso 0.752(9) 1 calc PR B 1
H92 H 0.2350 0.4455 0.6126 0.094 Uiso 0.752(9) 1 calc PR B 1
H93 H 0.3038 0.4475 0.5849 0.094 Uiso 0.752(9) 1 calc PR B 1
C48A C 0.1751(3) 0.4543(3) 0.4906(4) 0.054(3) Uani 0.752(9) 1 d PDU B 1
H94 H 0.1600 0.4699 0.4500 0.081 Uiso 0.752(9) 1 calc PR B 1
H95 H 0.1522 0.4602 0.5354 0.081 Uiso 0.752(9) 1 calc PR B 1
H96 H 0.1700 0.4273 0.4784 0.081 Uiso 0.752(9) 1 calc PR B 1
C49A C 0.2478(4) 0.5048(2) 0.5208(5) 0.073(3) Uani 0.752(9) 1 d PDU B 1
H97 H 0.2905 0.5111 0.5290 0.109 Uiso 0.752(9) 1 calc PR B 1
H98 H 0.2244 0.5106 0.5652 0.109 Uiso 0.752(9) 1 calc PR B 1
H99 H 0.2321 0.5198 0.4796 0.109 Uiso 0.752(9) 1 calc PR B 1
C50 C 0.10800(17) 0.32899(13) 0.3384(2) 0.0219(11) Uani 1 1 d . . .
C51 C 0.08552(18) 0.36736(14) 0.3502(3) 0.0289(12) Uani 1 1 d . . .
C52 C 0.10773(18) 0.39738(13) 0.3077(3) 0.0268(11) Uani 1 1 d . . .
H65 H 0.1373 0.3924 0.2710 0.032 Uiso 1 1 calc R . .
C53 C 0.08725(18) 0.43438(13) 0.3183(3) 0.0286(12) Uani 1 1 d . . .
C54 C 0.04370(18) 0.44097(14) 0.3713(2) 0.0272(12) Uani 1 1 d . . .
H66 H 0.0294 0.4662 0.3785 0.033 Uiso 1 1 calc R . .
C55 C 0.02000(19) 0.41170(14) 0.4146(3) 0.0311(12) Uani 1 1 d . . .
C56 C 0.04243(18) 0.37560(14) 0.4020(2) 0.0285(12) Uani 1 1 d . . .
H67 H 0.0271 0.3553 0.4310 0.034 Uiso 1 1 calc R . .
C57 C 0.11025(19) 0.46571(15) 0.2668(3) 0.0344(13) Uani 1 1 d . . .
C58 C 0.17966(18) 0.46585(15) 0.2657(3) 0.0450(15) Uani 1 1 d . . .
H68 H 0.1950 0.4685 0.3160 0.067 Uiso 1 1 calc R . .
H69 H 0.1940 0.4872 0.2358 0.067 Uiso 1 1 calc R . .
H70 H 0.1943 0.4419 0.2445 0.067 Uiso 1 1 calc R . .
C59 C 0.0898(2) 0.50574(15) 0.2915(3) 0.0529(16) Uani 1 1 d . . .
H71 H 0.0467 0.5091 0.2801 0.079 Uiso 1 1 calc R . .
H72 H 0.1135 0.5250 0.2655 0.079 Uiso 1 1 calc R . .
H73 H 0.0960 0.5084 0.3446 0.079 Uiso 1 1 calc R . .
C60 C 0.0872(2) 0.45870(17) 0.1894(3) 0.0472(16) Uani 1 1 d . . .
H74 H 0.1023 0.4342 0.1717 0.071 Uiso 1 1 calc R . .
H75 H 0.1015 0.4790 0.1569 0.071 Uiso 1 1 calc R . .
H76 H 0.0428 0.4584 0.1897 0.071 Uiso 1 1 calc R . .
C61 C -0.0270(2) 0.42014(15) 0.4744(3) 0.0347(13) Uani 1 1 d . . .
C62 C 0.0048(3) 0.4392(2) 0.5395(3) 0.074(2) Uani 1 1 d . . .
H77 H 0.0370 0.4225 0.5578 0.111 Uiso 1 1 calc R . .
H78 H -0.0246 0.4439 0.5788 0.111 Uiso 1 1 calc R . .
H79 H 0.0224 0.4634 0.5236 0.111 Uiso 1 1 calc R . .
C63 C -0.0758(3) 0.44621(19) 0.4437(3) 0.072(2) Uani 1 1 d . . .
H80 H -0.1070 0.4504 0.4812 0.109 Uiso 1 1 calc R . .
H81 H -0.0942 0.4344 0.4003 0.109 Uiso 1 1 calc R . .
H82 H -0.0577 0.4706 0.4299 0.109 Uiso 1 1 calc R . .
C64 C -0.0577(2) 0.38434(17) 0.5000(3) 0.0568(17) Uani 1 1 d . . .
H83 H -0.0280 0.3678 0.5240 0.085 Uiso 1 1 calc R . .
H84 H -0.0752 0.3711 0.4577 0.085 Uiso 1 1 calc R . .
H85 H -0.0899 0.3908 0.5349 0.085 Uiso 1 1 calc R . .
C48B C 0.2131(13) 0.4265(5) 0.5388(15) 0.079(9) Uani 0.248(9) 1 d PDU B 2
H100 H 0.1694 0.4304 0.5444 0.119 Uiso 0.248(9) 1 calc PR B 2
H101 H 0.2313 0.4220 0.5871 0.119 Uiso 0.248(9) 1 calc PR B 2
H102 H 0.2204 0.4044 0.5071 0.119 Uiso 0.248(9) 1 calc PR B 2
C49B C 0.1887(8) 0.4881(7) 0.4797(13) 0.051(7) Uani 0.248(9) 1 d PDU B 2
H103 H 0.1993 0.5018 0.4345 0.077 Uiso 0.248(9) 1 calc PR B 2
H104 H 0.1797 0.5064 0.5187 0.077 Uiso 0.248(9) 1 calc PR B 2
H105 H 0.1529 0.4722 0.4707 0.077 Uiso 0.248(9) 1 calc PR B 2
C47B C 0.2842(9) 0.4820(9) 0.5562(14) 0.078(9) Uani 0.248(9) 1 d PDU B 2
H106 H 0.3240 0.4697 0.5542 0.118 Uiso 0.248(9) 1 calc PR B 2
H107 H 0.2679 0.4800 0.6061 0.118 Uiso 0.248(9) 1 calc PR B 2
H108 H 0.2883 0.5089 0.5428 0.118 Uiso 0.248(9) 1 calc PR B 2


_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 2.016(5) . ?
Mg1 N2 2.022(4) 2 ?
Mg1 N2 2.022(4) . ?
Mg1 N4 2.032(3) 2 ?
Mg1 N4 2.032(3) . ?
C1 N1 1.330(6) . ?
C1 N4 1.379(5) . ?
C1 C7 1.435(6) . ?
N1 C2 1.323(5) . ?
C2 N2 1.341(5) . ?
C2 C3 1.452(6) . ?
C3 C4 1.387(6) . ?
C3 C22 1.450(6) . ?
C4 C5 1.423(6) . ?
C4 C36 1.475(6) . ?
C5 N3 1.344(5) . ?
C5 N2 1.389(6) . ?
N3 C6 1.332(6) . ?
C6 N4 1.323(6) 2 ?
C6 C50 1.452(6) . ?
N4 C6 1.323(6) 2 ?
C7 C50 1.365(6) 2 ?
C7 C8 1.496(6) . ?
C8 C13 1.351(6) . ?
C8 C9 1.384(6) . ?
C9 C10 1.389(5) . ?
C9 H2 0.9500 . ?
C10 C11 1.414(7) . ?
C10 C14 1.504(7) . ?
C11 C12 1.388(7) . ?
C11 H3 0.9500 . ?
C12 C13 1.412(6) . ?
C12 C18 1.490(7) . ?
C13 H109 0.9500 . ?
C14 C16 1.498(8) . ?
C14 C15 1.555(8) . ?
C14 C17 1.576(8) . ?
C15 H5 0.9800 . ?
C15 H6 0.9800 . ?
C15 H7 0.9800 . ?
C16 H8 0.9800 . ?
C16 H9 0.9800 . ?
C16 H10 0.9800 . ?
C17 H11 0.9800 . ?
C17 H12 0.9800 . ?
C17 H13 0.9800 . ?
C18 C19 1.525(7) . ?
C18 C20 1.525(8) . ?
C18 C21 1.586(8) . ?
C19 H14 0.9800 . ?
C19 H15 0.9800 . ?
C19 H16 0.9800 . ?
C20 H17 0.9800 . ?
C20 H18 0.9800 . ?
C20 H19 0.9800 . ?
C21 H20 0.9800 . ?
C21 H21 0.9800 . ?
C21 H22 0.9800 . ?
C22 C27 1.357(6) . ?
C22 C23 1.397(6) . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(6) . ?
C24 C28 1.549(6) . ?
C25 C26 1.393(6) . ?
C25 H24 0.9500 . ?
C26 C27 1.386(6) . ?
C26 C32 1.551(7) . ?
C27 H25 0.9500 . ?
C28 C29 1.472(8) . ?
C28 C30 1.504(8) . ?
C28 C31 1.532(7) . ?
C29 H26 0.9800 . ?
C29 H27 0.9800 . ?
C29 H28 0.9800 . ?
C30 H29 0.9800 . ?
C30 H30 0.9800 . ?
C30 H31 0.9800 . ?
C31 H32 0.9800 . ?
C31 H33 0.9800 . ?
C31 H34 0.9800 . ?
C32 C35 1.502(7) . ?
C32 C33 1.510(8) . ?
C32 C34 1.528(7) . ?
C33 H35 0.9800 . ?
C33 H36 0.9800 . ?
C33 H37 0.9800 . ?
C34 H38 0.9800 . ?
C34 H39 0.9800 . ?
C34 H40 0.9800 . ?
C35 H41 0.9800 . ?
C35 H42 0.9800 . ?
C35 H43 0.9800 . ?
C36 C37 1.384(6) . ?
C36 C41 1.390(6) . ?
C37 C38 1.383(6) . ?
C37 H44 0.9500 . ?
C38 C39 1.395(6) . ?
C38 C42 1.517(7) . ?
C39 C40 1.398(7) . ?
C39 H45 0.9500 . ?
C40 C41 1.403(7) . ?
C40 C46 1.517(7) . ?
C41 H46 0.9500 . ?
C42 C44 1.488(7) . ?
C42 C43 1.531(7) . ?
C42 C45 1.545(7) . ?
C43 H47 0.9800 . ?
C43 H48 0.9800 . ?
C43 H49 0.9800 . ?
C44 H50 0.9800 . ?
C44 H51 0.9800 . ?
C44 H52 0.9800 . ?
C45 H53 0.9800 . ?
C45 H54 0.9800 . ?
C45 H55 0.9800 . ?
C46 C47B 1.501(15) . ?
C46 C49A 1.518(8) . ?
C46 C48A 1.528(7) . ?
C46 C49B 1.541(14) . ?
C46 C47A 1.543(8) . ?
C46 C48B 1.567(15) . ?
C47A H91 0.9800 . ?
C47A H92 0.9800 . ?
C47A H93 0.9800 . ?
C48A H94 0.9800 . ?
C48A H95 0.9800 . ?
C48A H96 0.9800 . ?
C49A H97 0.9800 . ?
C49A H98 0.9800 . ?
C49A H99 0.9800 . ?
C50 C7 1.365(6) 2 ?
C50 C51 1.453(6) . ?
C51 C56 1.371(6) . ?
C51 C52 1.397(6) . ?
C52 C53 1.391(6) . ?
C52 H65 0.9500 . ?
C53 C54 1.382(6) . ?
C53 C57 1.533(7) . ?
C54 C55 1.398(6) . ?
C54 H66 0.9500 . ?
C55 C56 1.381(7) . ?
C55 C61 1.533(6) . ?
C56 H67 0.9500 . ?
C57 C60 1.517(7) . ?
C57 C58 1.533(6) . ?
C57 C59 1.545(7) . ?
C58 H68 0.9800 . ?
C58 H69 0.9800 . ?
C58 H70 0.9800 . ?
C59 H71 0.9800 . ?
C59 H72 0.9800 . ?
C59 H73 0.9800 . ?
C60 H74 0.9800 . ?
C60 H75 0.9800 . ?
C60 H76 0.9800 . ?
C61 C64 1.503(7) . ?
C61 C63 1.521(7) . ?
C61 C62 1.532(7) . ?
C62 H77 0.9800 . ?
C62 H78 0.9800 . ?
C62 H79 0.9800 . ?
C63 H80 0.9800 . ?
C63 H81 0.9800 . ?
C63 H82 0.9800 . ?
C64 H83 0.9800 . ?
C64 H84 0.9800 . ?
C64 H85 0.9800 . ?
C48B H100 0.9800 . ?
C48B H101 0.9800 . ?
C48B H102 0.9800 . ?
C49B H103 0.9800 . ?
C49B H104 0.9800 . ?
C49B H105 0.9800 . ?
C47B H106 0.9800 . ?
C47B H107 0.9800 . ?
C47B H108 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N2 105.35(12) . 2 ?
O1 Mg1 N2 105.35(12) . . ?
N2 Mg1 N2 149.3(2) 2 . ?
O1 Mg1 N4 105.09(12) . 2 ?
N2 Mg1 N4 85.87(15) 2 2 ?
N2 Mg1 N4 86.23(15) . 2 ?
O1 Mg1 N4 105.08(12) . . ?
N2 Mg1 N4 86.23(15) 2 . ?
N2 Mg1 N4 85.87(15) . . ?
N4 Mg1 N4 149.8(2) 2 . ?
N1 C1 N4 126.0(4) . . ?
N1 C1 C7 124.4(4) . . ?
N4 C1 C7 109.5(4) . . ?
C2 N1 C1 124.5(4) . . ?
N1 C2 N2 126.8(4) . . ?
N1 C2 C3 121.6(4) . . ?
N2 C2 C3 111.3(4) . . ?
C4 C3 C22 127.1(4) . . ?
C4 C3 C2 105.1(4) . . ?
C22 C3 C2 127.6(4) . . ?
C3 C4 C5 107.1(4) . . ?
C3 C4 C36 128.5(4) . . ?
C5 C4 C36 124.3(4) . . ?
N3 C5 N2 125.2(4) . . ?
N3 C5 C4 124.7(4) . . ?
N2 C5 C4 110.0(3) . . ?
C2 N2 C5 106.4(4) . . ?
C2 N2 Mg1 126.9(3) . . ?
C5 N2 Mg1 126.3(3) . . ?
C6 N3 C5 124.6(4) . . ?
N4 C6 N3 127.1(4) 2 . ?
N4 C6 C50 111.3(4) 2 . ?
N3 C6 C50 121.3(4) . . ?
C6 N4 C1 106.7(4) 2 . ?
C6 N4 Mg1 127.0(3) 2 . ?
C1 N4 Mg1 125.9(3) . . ?
C50 C7 C1 106.9(4) 2 . ?
C50 C7 C8 128.0(4) 2 . ?
C1 C7 C8 125.1(4) . . ?
C13 C8 C9 121.0(4) . . ?
C13 C8 C7 120.2(4) . . ?
C9 C8 C7 118.8(4) . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H2 119.8 . . ?
C10 C9 H2 119.8 . . ?
C9 C10 C11 117.9(4) . . ?
C9 C10 C14 122.6(5) . . ?
C11 C10 C14 119.4(4) . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H3 118.9 . . ?
C10 C11 H3 118.9 . . ?
C11 C12 C13 117.0(4) . . ?
C11 C12 C18 121.8(4) . . ?
C13 C12 C18 121.2(4) . . ?
C8 C13 C12 121.6(4) . . ?
C8 C13 H109 119.2 . . ?
C12 C13 H109 119.2 . . ?
C16 C14 C10 111.2(5) . . ?
C16 C14 C15 109.9(6) . . ?
C10 C14 C15 112.6(4) . . ?
C16 C14 C17 108.5(4) . . ?
C10 C14 C17 109.8(5) . . ?
C15 C14 C17 104.6(6) . . ?
C14 C15 H5 109.5 . . ?
C14 C15 H6 109.5 . . ?
H5 C15 H6 109.5 . . ?
C14 C15 H7 109.5 . . ?
H5 C15 H7 109.5 . . ?
H6 C15 H7 109.5 . . ?
C14 C16 H8 109.5 . . ?
C14 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?
C14 C16 H10 109.5 . . ?
H8 C16 H10 109.5 . . ?
H9 C16 H10 109.5 . . ?
C14 C17 H11 109.5 . . ?
C14 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
C14 C17 H13 109.5 . . ?
H11 C17 H13 109.5 . . ?
H12 C17 H13 109.5 . . ?
C12 C18 C19 115.1(5) . . ?
C12 C18 C20 111.7(4) . . ?
C19 C18 C20 107.9(5) . . ?
C12 C18 C21 110.2(5) . . ?
C19 C18 C21 106.7(5) . . ?
C20 C18 C21 104.5(5) . . ?
C18 C19 H14 109.5 . . ?
C18 C19 H15 109.5 . . ?
H14 C19 H15 109.5 . . ?
C18 C19 H16 109.5 . . ?
H14 C19 H16 109.5 . . ?
H15 C19 H16 109.5 . . ?
C18 C20 H17 109.5 . . ?
C18 C20 H18 109.5 . . ?
H17 C20 H18 109.5 . . ?
C18 C20 H19 109.5 . . ?
H17 C20 H19 109.5 . . ?
H18 C20 H19 109.5 . . ?
C18 C21 H20 109.5 . . ?
C18 C21 H21 109.5 . . ?
H20 C21 H21 109.5 . . ?
C18 C21 H22 109.5 . . ?
H20 C21 H22 109.5 . . ?
H21 C21 H22 109.5 . . ?
C27 C22 C23 118.8(4) . . ?
C27 C22 C3 121.1(4) . . ?
C23 C22 C3 120.0(4) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 C28 121.8(4) . . ?
C23 C24 C28 118.7(4) . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H24 119.5 . . ?
C26 C25 H24 119.5 . . ?
C27 C26 C25 118.4(4) . . ?
C27 C26 C32 121.7(4) . . ?
C25 C26 C32 119.7(4) . . ?
C22 C27 C26 121.7(4) . . ?
C22 C27 H25 119.2 . . ?
C26 C27 H25 119.2 . . ?
C29 C28 C30 107.4(5) . . ?
C29 C28 C31 110.9(5) . . ?
C30 C28 C31 107.2(5) . . ?
C29 C28 C24 111.6(5) . . ?
C30 C28 C24 108.0(5) . . ?
C31 C28 C24 111.5(4) . . ?
C28 C29 H26 109.5 . . ?
C28 C29 H27 109.5 . . ?
H26 C29 H27 109.5 . . ?
C28 C29 H28 109.5 . . ?
H26 C29 H28 109.5 . . ?
H27 C29 H28 109.5 . . ?
C28 C30 H29 109.5 . . ?
C28 C30 H30 109.5 . . ?
H29 C30 H30 109.5 . . ?
C28 C30 H31 109.5 . . ?
H29 C30 H31 109.5 . . ?
H30 C30 H31 109.5 . . ?
C28 C31 H32 109.5 . . ?
C28 C31 H33 109.5 . . ?
H32 C31 H33 109.5 . . ?
C28 C31 H34 109.5 . . ?
H32 C31 H34 109.5 . . ?
H33 C31 H34 109.5 . . ?
C35 C32 C33 109.7(5) . . ?
C35 C32 C34 106.8(4) . . ?
C33 C32 C34 110.9(5) . . ?
C35 C32 C26 112.2(4) . . ?
C33 C32 C26 107.3(4) . . ?
C34 C32 C26 110.0(4) . . ?
C32 C33 H35 109.5 . . ?
C32 C33 H36 109.5 . . ?
H35 C33 H36 109.5 . . ?
C32 C33 H37 109.5 . . ?
H35 C33 H37 109.5 . . ?
H36 C33 H37 109.5 . . ?
C32 C34 H38 109.5 . . ?
C32 C34 H39 109.5 . . ?
H38 C34 H39 109.5 . . ?
C32 C34 H40 109.5 . . ?
H38 C34 H40 109.5 . . ?
H39 C34 H40 109.5 . . ?
C32 C35 H41 109.5 . . ?
C32 C35 H42 109.5 . . ?
H41 C35 H42 109.5 . . ?
C32 C35 H43 109.5 . . ?
H41 C35 H43 109.5 . . ?
H42 C35 H43 109.5 . . ?
C37 C36 C41 120.9(4) . . ?
C37 C36 C4 120.6(4) . . ?
C41 C36 C4 118.3(4) . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H44 119.6 . . ?
C36 C37 H44 119.6 . . ?
C37 C38 C39 117.6(4) . . ?
C37 C38 C42 121.1(4) . . ?
C39 C38 C42 121.3(4) . . ?
C38 C39 C40 123.5(5) . . ?
C38 C39 H45 118.2 . . ?
C40 C39 H45 118.2 . . ?
C39 C40 C41 116.9(5) . . ?
C39 C40 C46 122.2(5) . . ?
C41 C40 C46 120.8(4) . . ?
C36 C41 C40 120.3(4) . . ?
C36 C41 H46 119.9 . . ?
C40 C41 H46 119.9 . . ?
C44 C42 C38 110.7(4) . . ?
C44 C42 C43 108.1(4) . . ?
C38 C42 C43 112.5(4) . . ?
C44 C42 C45 109.1(5) . . ?
C38 C42 C45 109.5(4) . . ?
C43 C42 C45 106.8(4) . . ?
C42 C43 H47 109.5 . . ?
C42 C43 H48 109.5 . . ?
H47 C43 H48 109.5 . . ?
C42 C43 H49 109.5 . . ?
H47 C43 H49 109.5 . . ?
H48 C43 H49 109.5 . . ?
C42 C44 H50 109.5 . . ?
C42 C44 H51 109.5 . . ?
H50 C44 H51 109.5 . . ?
C42 C44 H52 109.5 . . ?
H50 C44 H52 109.5 . . ?
H51 C44 H52 109.5 . . ?
C42 C45 H53 109.5 . . ?
C42 C45 H54 109.5 . . ?
H53 C45 H54 109.5 . . ?
C42 C45 H55 109.5 . . ?
H53 C45 H55 109.5 . . ?
H54 C45 H55 109.5 . . ?
C47B C46 C40 110.2(10) . . ?
C47B C46 C49A 51.2(12) . . ?
C40 C46 C49A 114.4(5) . . ?
C47B C46 C48A 141.7(10) . . ?
C40 C46 C48A 107.8(5) . . ?
C49A C46 C48A 107.5(6) . . ?
C47B C46 C49B 113.1(13) . . ?
C40 C46 C49B 108.9(9) . . ?
C49A C46 C49B 63.8(10) . . ?
C48A C46 C49B 47.8(9) . . ?
C47B C46 C47A 62.4(13) . . ?
C40 C46 C47A 111.2(4) . . ?
C49A C46 C47A 108.0(6) . . ?
C48A C46 C47A 107.6(6) . . ?
C49B C46 C47A 138.2(10) . . ?
C47B C46 C48B 110.8(16) . . ?
C40 C46 C48B 107.8(10) . . ?
C49A C46 C48B 137.6(10) . . ?
C48A C46 C48B 60.5(12) . . ?
C49B C46 C48B 105.8(13) . . ?
C47A C46 C48B 50.7(12) . . ?
C46 C47A H91 109.5 . . ?
C46 C47A H92 109.5 . . ?
C46 C47A H93 109.5 . . ?
C46 C48A H94 109.5 . . ?
C46 C48A H95 109.5 . . ?
C46 C48A H96 109.5 . . ?
C46 C49A H97 109.5 . . ?
C46 C49A H98 109.5 . . ?
C46 C49A H99 109.5 . . ?
C7 C50 C6 105.4(4) 2 . ?
C7 C50 C51 127.1(4) 2 . ?
C6 C50 C51 127.2(4) . . ?
C56 C51 C52 117.7(4) . . ?
C56 C51 C50 122.3(4) . . ?
C52 C51 C50 120.0(4) . . ?
C53 C52 C51 121.1(4) . . ?
C53 C52 H65 119.5 . . ?
C51 C52 H65 119.5 . . ?
C54 C53 C52 118.7(4) . . ?
C54 C53 C57 122.5(4) . . ?
C52 C53 C57 118.7(4) . . ?
C53 C54 C55 122.0(4) . . ?
C53 C54 H66 119.0 . . ?
C55 C54 H66 119.0 . . ?
C56 C55 C54 116.7(4) . . ?
C56 C55 C61 122.6(5) . . ?
C54 C55 C61 120.7(4) . . ?
C51 C56 C55 123.9(5) . . ?
C51 C56 H67 118.1 . . ?
C55 C56 H67 118.1 . . ?
C60 C57 C53 109.8(4) . . ?
C60 C57 C58 108.9(4) . . ?
C53 C57 C58 110.0(4) . . ?
C60 C57 C59 108.6(4) . . ?
C53 C57 C59 112.3(4) . . ?
C58 C57 C59 107.1(4) . . ?
C57 C58 H68 109.5 . . ?
C57 C58 H69 109.5 . . ?
H68 C58 H69 109.5 . . ?
C57 C58 H70 109.5 . . ?
H68 C58 H70 109.5 . . ?
H69 C58 H70 109.5 . . ?
C57 C59 H71 109.5 . . ?
C57 C59 H72 109.5 . . ?
H71 C59 H72 109.5 . . ?
C57 C59 H73 109.5 . . ?
H71 C59 H73 109.5 . . ?
H72 C59 H73 109.5 . . ?
C57 C60 H74 109.5 . . ?
C57 C60 H75 109.5 . . ?
H74 C60 H75 109.5 . . ?
C57 C60 H76 109.5 . . ?
H74 C60 H76 109.5 . . ?
H75 C60 H76 109.5 . . ?
C64 C61 C63 107.4(4) . . ?
C64 C61 C62 109.5(5) . . ?
C63 C61 C62 110.2(5) . . ?
C64 C61 C55 111.3(4) . . ?
C63 C61 C55 109.6(4) . . ?
C62 C61 C55 108.8(4) . . ?
C61 C62 H77 109.5 . . ?
C61 C62 H78 109.5 . . ?
H77 C62 H78 109.5 . . ?
C61 C62 H79 109.5 . . ?
H77 C62 H79 109.5 . . ?
H78 C62 H79 109.5 . . ?
C61 C63 H80 109.5 . . ?
C61 C63 H81 109.5 . . ?
H80 C63 H81 109.5 . . ?
C61 C63 H82 109.5 . . ?
H80 C63 H82 109.5 . . ?
H81 C63 H82 109.5 . . ?
C61 C64 H83 109.5 . . ?
C61 C64 H84 109.5 . . ?
H83 C64 H84 109.5 . . ?
C61 C64 H85 109.5 . . ?
H83 C64 H85 109.5 . . ?
H84 C64 H85 109.5 . . ?
C46 C48B H100 109.5 . . ?
C46 C48B H101 109.5 . . ?
H100 C48B H101 109.5 . . ?
C46 C48B H102 109.5 . . ?
H100 C48B H102 109.5 . . ?
H101 C48B H102 109.5 . . ?
C46 C49B H103 109.5 . . ?
C46 C49B H104 109.5 . . ?
H103 C49B H104 109.5 . . ?
C46 C49B H105 109.5 . . ?
H103 C49B H105 109.5 . . ?
H104 C49B H105 109.5 . . ?
C46 C47B H106 109.5 . . ?
C46 C47B H107 109.5 . . ?
H106 C47B H107 109.5 . . ?
C46 C47B H108 109.5 . . ?
H106 C47B H108 109.5 . . ?
H107 C47B H108 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C1 N1 C2 4.2(7) . . . . ?
C7 C1 N1 C2 -173.1(4) . . . . ?
C1 N1 C2 N2 -2.3(7) . . . . ?
C1 N1 C2 C3 171.8(4) . . . . ?
N1 C2 C3 C4 -171.7(4) . . . . ?
N2 C2 C3 C4 3.2(5) . . . . ?
N1 C2 C3 C22 3.5(7) . . . . ?
N2 C2 C3 C22 178.4(4) . . . . ?
C22 C3 C4 C5 -178.1(4) . . . . ?
C2 C3 C4 C5 -2.9(5) . . . . ?
C22 C3 C4 C36 2.6(8) . . . . ?
C2 C3 C4 C36 177.8(5) . . . . ?
C3 C4 C5 N3 178.5(4) . . . . ?
C36 C4 C5 N3 -2.2(8) . . . . ?
C3 C4 C5 N2 1.8(5) . . . . ?
C36 C4 C5 N2 -178.9(4) . . . . ?
N1 C2 N2 C5 172.5(4) . . . . ?
C3 C2 N2 C5 -2.1(5) . . . . ?
N1 C2 N2 Mg1 -14.5(7) . . . . ?
C3 C2 N2 Mg1 170.9(3) . . . . ?
N3 C5 N2 C2 -176.4(4) . . . . ?
C4 C5 N2 C2 0.2(5) . . . . ?
N3 C5 N2 Mg1 10.6(7) . . . . ?
C4 C5 N2 Mg1 -172.8(3) . . . . ?
O1 Mg1 N2 C2 -84.3(4) . . . . ?
N2 Mg1 N2 C2 95.7(4) 2 . . . ?
N4 Mg1 N2 C2 171.1(4) 2 . . . ?
N4 Mg1 N2 C2 20.2(4) . . . . ?
O1 Mg1 N2 C5 87.3(4) . . . . ?
N2 Mg1 N2 C5 -92.7(4) 2 . . . ?
N4 Mg1 N2 C5 -17.3(4) 2 . . . ?
N4 Mg1 N2 C5 -168.1(4) . . . . ?
N2 C5 N3 C6 2.9(7) . . . . ?
C4 C5 N3 C6 -173.2(5) . . . . ?
C5 N3 C6 N4 -0.9(7) . . . 2 ?
C5 N3 C6 C50 173.4(4) . . . . ?
N1 C1 N4 C6 -175.9(5) . . . 2 ?
C7 C1 N4 C6 1.8(5) . . . 2 ?
N1 C1 N4 Mg1 10.7(7) . . . . ?
C7 C1 N4 Mg1 -171.6(3) . . . . ?
O1 Mg1 N4 C6 -85.6(4) . . . 2 ?
N2 Mg1 N4 C6 19.3(4) 2 . . 2 ?
N2 Mg1 N4 C6 169.6(4) . . . 2 ?
N4 Mg1 N4 C6 94.4(4) 2 . . 2 ?
O1 Mg1 N4 C1 86.5(4) . . . . ?
N2 Mg1 N4 C1 -168.6(4) 2 . . . ?
N2 Mg1 N4 C1 -18.3(4) . . . . ?
N4 Mg1 N4 C1 -93.5(4) 2 . . . ?
N1 C1 C7 C50 177.5(4) . . . 2 ?
N4 C1 C7 C50 -0.2(5) . . . 2 ?
N1 C1 C7 C8 -2.6(7) . . . . ?
N4 C1 C7 C8 179.7(4) . . . . ?
C50 C7 C8 C13 -124.2(5) 2 . . . ?
C1 C7 C8 C13 55.9(7) . . . . ?
C50 C7 C8 C9 54.4(7) 2 . . . ?
C1 C7 C8 C9 -125.6(5) . . . . ?
C13 C8 C9 C10 1.8(7) . . . . ?
C7 C8 C9 C10 -176.8(5) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C8 C9 C10 C14 178.8(5) . . . . ?
C9 C10 C11 C12 -2.2(8) . . . . ?
C14 C10 C11 C12 179.8(5) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
C10 C11 C12 C18 177.6(5) . . . . ?
C9 C8 C13 C12 -3.2(7) . . . . ?
C7 C8 C13 C12 175.4(4) . . . . ?
C11 C12 C13 C8 1.8(7) . . . . ?
C18 C12 C13 C8 -175.0(5) . . . . ?
C9 C10 C14 C16 -120.1(6) . . . . ?
C11 C10 C14 C16 57.8(7) . . . . ?
C9 C10 C14 C15 3.7(8) . . . . ?
C11 C10 C14 C15 -178.5(6) . . . . ?
C9 C10 C14 C17 119.8(6) . . . . ?
C11 C10 C14 C17 -62.3(7) . . . . ?
C11 C12 C18 C19 8.0(8) . . . . ?
C13 C12 C18 C19 -175.4(6) . . . . ?
C11 C12 C18 C20 131.5(6) . . . . ?
C13 C12 C18 C20 -51.8(7) . . . . ?
C11 C12 C18 C21 -112.8(6) . . . . ?
C13 C12 C18 C21 63.9(7) . . . . ?
C4 C3 C22 C27 40.9(7) . . . . ?
C2 C3 C22 C27 -133.2(5) . . . . ?
C4 C3 C22 C23 -139.9(5) . . . . ?
C2 C3 C22 C23 46.0(7) . . . . ?
C27 C22 C23 C24 -1.3(7) . . . . ?
C3 C22 C23 C24 179.5(4) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C22 C23 C24 C28 -176.9(4) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C28 C24 C25 C26 176.4(5) . . . . ?
C24 C25 C26 C27 1.8(7) . . . . ?
C24 C25 C26 C32 176.5(4) . . . . ?
C23 C22 C27 C26 3.5(7) . . . . ?
C3 C22 C27 C26 -177.3(4) . . . . ?
C25 C26 C27 C22 -3.7(7) . . . . ?
C32 C26 C27 C22 -178.3(4) . . . . ?
C25 C24 C28 C29 134.8(5) . . . . ?
C23 C24 C28 C29 -49.1(7) . . . . ?
C25 C24 C28 C30 -107.3(6) . . . . ?
C23 C24 C28 C30 68.8(6) . . . . ?
C25 C24 C28 C31 10.1(7) . . . . ?
C23 C24 C28 C31 -173.7(5) . . . . ?
C27 C26 C32 C35 -22.2(7) . . . . ?
C25 C26 C32 C35 163.3(5) . . . . ?
C27 C26 C32 C33 98.4(6) . . . . ?
C25 C26 C32 C33 -76.1(6) . . . . ?
C27 C26 C32 C34 -140.9(5) . . . . ?
C25 C26 C32 C34 44.6(6) . . . . ?
C3 C4 C36 C37 53.4(7) . . . . ?
C5 C4 C36 C37 -125.8(5) . . . . ?
C3 C4 C36 C41 -121.7(5) . . . . ?
C5 C4 C36 C41 59.1(6) . . . . ?
C41 C36 C37 C38 -1.1(6) . . . . ?
C4 C36 C37 C38 -176.0(4) . . . . ?
C36 C37 C38 C39 3.0(6) . . . . ?
C36 C37 C38 C42 -178.9(4) . . . . ?
C37 C38 C39 C40 -2.6(6) . . . . ?
C42 C38 C39 C40 179.2(4) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
C38 C39 C40 C46 178.4(4) . . . . ?
C37 C36 C41 C40 -1.4(6) . . . . ?
C4 C36 C41 C40 173.7(4) . . . . ?
C39 C40 C41 C36 1.8(6) . . . . ?
C46 C40 C41 C36 -176.4(4) . . . . ?
C37 C38 C42 C44 -123.1(5) . . . . ?
C39 C38 C42 C44 55.0(6) . . . . ?
C37 C38 C42 C43 -2.0(6) . . . . ?
C39 C38 C42 C43 176.1(4) . . . . ?
C37 C38 C42 C45 116.6(5) . . . . ?
C39 C38 C42 C45 -65.3(6) . . . . ?
C39 C40 C46 C47B -60.1(15) . . . . ?
C41 C40 C46 C47B 117.9(15) . . . . ?
C39 C40 C46 C49A -4.6(7) . . . . ?
C41 C40 C46 C49A 173.5(6) . . . . ?
C39 C40 C46 C48A 114.9(6) . . . . ?
C41 C40 C46 C48A -67.0(6) . . . . ?
C39 C40 C46 C49B 64.5(11) . . . . ?
C41 C40 C46 C49B -117.5(11) . . . . ?
C39 C40 C46 C47A -127.3(6) . . . . ?
C41 C40 C46 C47A 50.7(7) . . . . ?
C39 C40 C46 C48B 178.8(13) . . . . ?
C41 C40 C46 C48B -3.2(14) . . . . ?
N4 C6 C50 C7 2.5(5) 2 . . 2 ?
N3 C6 C50 C7 -172.7(4) . . . 2 ?
N4 C6 C50 C51 177.9(4) 2 . . . ?
N3 C6 C50 C51 2.8(7) . . . . ?
C7 C50 C51 C56 38.9(7) 2 . . . ?
C6 C50 C51 C56 -135.7(5) . . . . ?
C7 C50 C51 C52 -140.9(5) 2 . . . ?
C6 C50 C51 C52 44.5(7) . . . . ?
C56 C51 C52 C53 0.7(7) . . . . ?
C50 C51 C52 C53 -179.5(4) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C51 C52 C53 C57 -176.2(4) . . . . ?
C52 C53 C54 C55 0.3(7) . . . . ?
C57 C53 C54 C55 175.5(4) . . . . ?
C53 C54 C55 C56 0.2(7) . . . . ?
C53 C54 C55 C61 178.3(4) . . . . ?
C52 C51 C56 C55 -0.1(7) . . . . ?
C50 C51 C56 C55 -179.9(4) . . . . ?
C54 C55 C56 C51 -0.3(7) . . . . ?
C61 C55 C56 C51 -178.4(4) . . . . ?
C54 C53 C57 C60 -109.1(5) . . . . ?
C52 C53 C57 C60 66.1(5) . . . . ?
C54 C53 C57 C58 131.1(5) . . . . ?
C52 C53 C57 C58 -53.7(6) . . . . ?
C54 C53 C57 C59 11.9(6) . . . . ?
C52 C53 C57 C59 -172.9(4) . . . . ?
C56 C55 C61 C64 -16.8(7) . . . . ?
C54 C55 C61 C64 165.2(5) . . . . ?
C56 C55 C61 C63 -135.5(5) . . . . ?
C54 C55 C61 C63 46.5(6) . . . . ?
C56 C55 C61 C62 103.9(6) . . . . ?
C54 C55 C61 C62 -74.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.070
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/methanol'
_database_code_depnum_ccdc_archive 'CCDC 1024678'
