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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_120412-lt

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H47 Mg2 N5 O2'
_chemical_formula_weight         630.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   26.0618(2)
_cell_length_b                   21.4306(2)
_cell_length_c                   18.9115(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8190(10)
_cell_angle_gamma                90.00
_cell_volume                     10539.00(17)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12586
_cell_measurement_theta_min      3.3964
_cell_measurement_theta_max      62.6849

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4056
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Gemini S Ultra, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34830
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         62.78
_reflns_number_total             8405
_reflns_number_gt                6852
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0826P)²+17.0501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8405
_refine_ls_number_parameters     637
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg3 Mg 0.97152(3) 0.28354(4) 0.68402(4) 0.0378(2) Uani 1 1 d . . .
Mg1 Mg 0.63645(3) 0.33718(4) 0.82275(5) 0.0424(2) Uani 1 1 d . . .
Mg2 Mg 0.69479(3) 0.27806(4) 0.72198(5) 0.0418(2) Uani 1 1 d . . .
O3 O 0.95788(6) 0.29714(8) 0.78300(9) 0.0375(4) Uani 1 1 d U . .
O2 O 0.62473(7) 0.30741(8) 0.72616(10) 0.0412(4) Uani 1 1 d U . .
O1 O 0.69861(7) 0.28644(8) 0.82419(9) 0.0400(4) Uani 1 1 d U . .
N5 N 0.70930(8) 0.20017(10) 0.66290(11) 0.0370(5) Uani 1 1 d . . .
N1 N 0.58047(8) 0.32916(10) 0.89421(11) 0.0377(5) Uani 1 1 d . . .
N6 N 0.93042(8) 0.33361(10) 0.60743(11) 0.0391(5) Uani 1 1 d . B .
C19 C 0.66058(10) 0.10530(12) 0.69621(15) 0.0412(6) Uani 1 1 d . . .
N4 N 0.74751(10) 0.31946(11) 0.65743(14) 0.0515(6) Uani 1 1 d . . .
C11 C 0.74555(10) 0.21576(12) 0.61547(14) 0.0388(6) Uani 1 1 d . . .
C15 C 0.55273(10) 0.21953(12) 0.91644(14) 0.0377(6) Uani 1 1 d . . .
N7 N 0.94004(12) 0.20658(11) 0.62836(14) 0.0572(7) Uani 1 1 d D . .
C14 C 0.69975(10) 0.13838(12) 0.65385(13) 0.0368(6) Uani 1 1 d . . .
C24 C 0.75235(10) 0.32799(13) 0.92209(14) 0.0417(6) Uani 1 1 d . . .
N2 N 0.62796(10) 0.43265(11) 0.84251(15) 0.0581(7) Uani 1 1 d . . .
N3 N 0.71074(11) 0.42627(11) 0.74102(15) 0.0596(7) Uani 1 1 d . . .
H3 H 0.6860 0.4016 0.7273 0.072 Uiso 1 1 calc R . .
N8 N 1.0000 0.14804(16) 0.7500 0.0640(10) Uani 1 2 d SDU . .
H10 H 1.0000 0.1882 0.7500 0.077 Uiso 1 2 calc SR A 1
C44 C 0.94241(11) 0.44896(13) 0.61549(15) 0.0474(7) Uani 1 1 d . . .
C4 C 0.56805(10) 0.38871(12) 0.91607(14) 0.0400(6) Uani 1 1 d . . .
C50 C 0.84950(10) 0.22140(13) 0.76133(15) 0.0413(6) Uani 1 1 d . . .
H50 H 0.8430 0.2461 0.7213 0.050 Uiso 1 1 calc R . .
C13 C 0.73016(10) 0.11415(13) 0.60181(14) 0.0410(6) Uani 1 1 d . . .
H13 H 0.7309 0.0730 0.5865 0.049 Uiso 1 1 calc R . .
C1 C 0.54970(10) 0.28940(12) 0.92771(13) 0.0351(6) Uani 1 1 d . . .
C37 C 0.91836(10) 0.39110(14) 0.58198(14) 0.0435(6) Uani 1 1 d . B .
C10 C 0.76375(11) 0.27823(14) 0.61424(15) 0.0451(7) Uani 1 1 d D . .
C49 C 0.88223(9) 0.24323(12) 0.81674(13) 0.0346(5) Uani 1 1 d . . .
C25 C 0.79828(10) 0.35801(14) 0.91154(16) 0.0475(7) Uani 1 1 d . . .
H25 H 0.8198 0.3422 0.8785 0.057 Uiso 1 1 calc R . .
C17 C 0.53613(12) 0.20395(13) 0.83927(15) 0.0475(7) Uani 1 1 d . . .
H17B H 0.5386 0.1597 0.8320 0.071 Uiso 1 1 calc R . .
H17A H 0.5581 0.2253 0.8084 0.071 Uiso 1 1 calc R . .
H17C H 0.5012 0.2171 0.8290 0.071 Uiso 1 1 calc R . .
C23 C 0.73577(11) 0.27128(13) 0.87951(15) 0.0455(6) Uani 1 1 d U . .
H23A H 0.7655 0.2528 0.8595 0.055 Uiso 1 1 calc R . .
H23B H 0.7215 0.2407 0.9105 0.055 Uiso 1 1 calc R . .
C20 C 0.60830(11) 0.13810(14) 0.68588(18) 0.0516(7) Uani 1 1 d . . .
H20A H 0.5971 0.1379 0.6365 0.077 Uiso 1 1 calc R . .
H20B H 0.6115 0.1804 0.7024 0.077 Uiso 1 1 calc R . .
H20C H 0.5836 0.1165 0.7123 0.077 Uiso 1 1 calc R . .
C2 C 0.51793(10) 0.32271(13) 0.97097(14) 0.0426(6) Uani 1 1 d . . .
H2 H 0.4937 0.3060 0.9995 0.051 Uiso 1 1 calc R . .
C51 C 0.82639(11) 0.16335(14) 0.76481(16) 0.0481(7) Uani 1 1 d . . .
H51 H 0.8047 0.1491 0.7272 0.058 Uiso 1 1 calc R . .
C3 C 0.52942(11) 0.38567(13) 0.96329(15) 0.0455(7) Uani 1 1 d . . .
H3A H 0.5143 0.4191 0.9853 0.055 Uiso 1 1 calc R . .
C40 C 0.90270(10) 0.29170(15) 0.56406(14) 0.0466(7) Uani 1 1 d . . .
C48 C 0.90958(10) 0.30459(12) 0.81170(15) 0.0407(6) Uani 1 1 d U . .
H48A H 0.8886 0.3329 0.7820 0.049 Uiso 1 1 calc R . .
H48B H 0.9144 0.3230 0.8585 0.049 Uiso 1 1 calc R . .
C21 C 0.67836(13) 0.10638(14) 0.77519(15) 0.0524(7) Uani 1 1 d . . .
H21B H 0.6806 0.1488 0.7914 0.079 Uiso 1 1 calc R . .
H21A H 0.7115 0.0869 0.7819 0.079 Uiso 1 1 calc R . .
H21C H 0.6541 0.0841 0.8017 0.079 Uiso 1 1 calc R . .
C54 C 0.89120(11) 0.20578(12) 0.87608(14) 0.0422(6) Uani 1 1 d . . .
H54 H 0.9130 0.2197 0.9138 0.051 Uiso 1 1 calc R . .
C18 C 0.51713(13) 0.18556(14) 0.96480(17) 0.0551(8) Uani 1 1 d . . .
H18A H 0.4824 0.1993 0.9544 0.083 Uiso 1 1 calc R . .
H18B H 0.5274 0.1947 1.0134 0.083 Uiso 1 1 calc R . .
H18C H 0.5193 0.1414 0.9570 0.083 Uiso 1 1 calc R . .
C31 C 0.59393(12) 0.37814(13) 0.63371(19) 0.0567(9) Uani 1 1 d . . .
C5 C 0.59369(12) 0.44031(13) 0.88784(17) 0.0497(7) Uani 1 1 d D . .
C39 C 0.87324(11) 0.32330(18) 0.51218(16) 0.0578(8) Uani 1 1 d . B .
H39 H 0.8513 0.3058 0.4768 0.069 Uiso 1 1 calc R . .
C52 C 0.83562(12) 0.12675(13) 0.82428(17) 0.0533(7) Uani 1 1 d . . .
H52 H 0.8200 0.0879 0.8271 0.064 Uiso 1 1 calc R . .
C22 C 0.65373(12) 0.03789(13) 0.67098(17) 0.0526(7) Uani 1 1 d . . .
H22B H 0.6291 0.0173 0.6985 0.079 Uiso 1 1 calc R . .
H22A H 0.6861 0.0165 0.6767 0.079 Uiso 1 1 calc R . .
H22C H 0.6417 0.0375 0.6219 0.079 Uiso 1 1 calc R . .
C47 C 0.93131(14) 0.45176(15) 0.69392(17) 0.0607(8) Uani 1 1 d . . .
H47A H 0.8948 0.4525 0.6981 0.091 Uiso 1 1 calc R . .
H47B H 0.9464 0.4888 0.7148 0.091 Uiso 1 1 calc R . .
H47C H 0.9458 0.4158 0.7179 0.091 Uiso 1 1 calc R . .
C16 C 0.60806(11) 0.19711(13) 0.93256(18) 0.0506(7) Uani 1 1 d . . .
H16A H 0.6094 0.1525 0.9279 0.076 Uiso 1 1 calc R . .
H16B H 0.6195 0.2088 0.9800 0.076 Uiso 1 1 calc R . .
H16C H 0.6300 0.2160 0.8998 0.076 Uiso 1 1 calc R . .
C26 C 0.81270(12) 0.41123(15) 0.94934(19) 0.0590(8) Uani 1 1 d . . .
H26 H 0.8439 0.4304 0.9421 0.071 Uiso 1 1 calc R . .
C12 C 0.75888(10) 0.16340(13) 0.57759(14) 0.0438(6) Uani 1 1 d . . .
H12 H 0.7824 0.1616 0.5428 0.053 Uiso 1 1 calc R . .
C45 C 1.00076(12) 0.44761(16) 0.60954(19) 0.0608(8) Uani 1 1 d . . .
H45B H 1.0151 0.4120 0.6345 0.091 Uiso 1 1 calc R . .
H45A H 1.0157 0.4850 0.6298 0.091 Uiso 1 1 calc R . .
H45C H 1.0081 0.4450 0.5605 0.091 Uiso 1 1 calc R . .
C53 C 0.86811(13) 0.14803(14) 0.87965(16) 0.0527(7) Uani 1 1 d . . .
H53 H 0.8745 0.1233 0.9197 0.063 Uiso 1 1 calc R . .
C35 C 0.58299(16) 0.48739(15) 0.6100(2) 0.0733(11) Uani 1 1 d . . .
H35 H 0.5674 0.5250 0.6203 0.088 Uiso 1 1 calc R . .
C38 C 0.88294(11) 0.38626(17) 0.52320(15) 0.0565(8) Uani 1 1 d . . .
H38 H 0.8686 0.4191 0.4966 0.068 Uiso 1 1 calc R B .
C27 C 0.78122(15) 0.43570(16) 0.99738(19) 0.0665(9) Uani 1 1 d . . .
H27 H 0.7907 0.4717 1.0224 0.080 Uiso 1 1 calc R . .
C7 C 0.70339(14) 0.47390(15) 0.7917(2) 0.0666(9) Uani 1 1 d . . .
H7B H 0.7174 0.5122 0.7737 0.080 Uiso 1 1 calc R . .
H7A H 0.7241 0.4632 0.8345 0.080 Uiso 1 1 calc R . .
C30 C 0.58487(12) 0.31894(14) 0.67356(18) 0.0570(8) Uani 1 1 d U . .
H30B H 0.5524 0.3219 0.6956 0.068 Uiso 1 1 calc R . .
H30A H 0.5825 0.2842 0.6406 0.068 Uiso 1 1 calc R . .
C41 C 0.90908(13) 0.22694(16) 0.57765(17) 0.0559(8) Uani 1 1 d D B .
C36 C 0.57184(14) 0.43417(16) 0.6477(2) 0.0690(10) Uani 1 1 d . . .
H36 H 0.5489 0.4367 0.6832 0.083 Uiso 1 1 calc R . .
C32 C 0.62848(15) 0.37675(15) 0.57945(18) 0.0645(9) Uani 1 1 d . . .
H32 H 0.6441 0.3392 0.5686 0.077 Uiso 1 1 calc R . .
C29 C 0.72134(13) 0.35301(16) 0.97149(18) 0.0632(9) Uani 1 1 d . . .
H29 H 0.6905 0.3335 0.9801 0.076 Uiso 1 1 calc R . .
C8 C 0.75939(16) 0.42058(17) 0.7140(2) 0.0800(12) Uani 1 1 d . . .
H8B H 0.7825 0.4043 0.7519 0.096 Uiso 1 1 calc R . .
H8A H 0.7711 0.4624 0.7040 0.096 Uiso 1 1 calc R . .
C9 C 0.76635(17) 0.38343(16) 0.6523(2) 0.0748(11) Uani 1 1 d . . .
H9B H 0.8027 0.3822 0.6441 0.090 Uiso 1 1 calc R . .
H9A H 0.7486 0.4034 0.6116 0.090 Uiso 1 1 calc R . .
C46 C 0.92047(17) 0.50784(17) 0.5789(2) 0.0815(12) Uani 1 1 d . . .
H46B H 0.9273 0.5069 0.5297 0.122 Uiso 1 1 calc R . .
H46A H 0.9363 0.5440 0.6009 0.122 Uiso 1 1 calc R . .
H46C H 0.8840 0.5095 0.5832 0.122 Uiso 1 1 calc R . .
C6 C 0.65236(15) 0.48729(15) 0.8119(2) 0.0724(10) Uani 1 1 d . . .
H6A H 0.6314 0.5013 0.7706 0.087 Uiso 1 1 calc R . .
H6B H 0.6539 0.5209 0.8463 0.087 Uiso 1 1 calc R . .
C34 C 0.61651(19) 0.48503(17) 0.5579(2) 0.0798(12) Uani 1 1 d . . .
H34 H 0.6238 0.5210 0.5330 0.096 Uiso 1 1 calc R . .
C28 C 0.73575(16) 0.40680(19) 1.0083(2) 0.0764(11) Uani 1 1 d . . .
H28 H 0.7142 0.4234 1.0409 0.092 Uiso 1 1 calc R . .
C33 C 0.63962(18) 0.42982(17) 0.54204(19) 0.0767(11) Uani 1 1 d . . .
H33 H 0.6626 0.4281 0.5065 0.092 Uiso 1 1 calc R . .
C43' C 0.9833(2) 0.1227(3) 0.6802(2) 0.0629(12) Uani 0.541(5) 1 d PDU B 2
H43C H 0.9825 0.0777 0.6860 0.075 Uiso 0.541(5) 1 calc PR B 2
H43D H 1.0110 0.1314 0.6498 0.075 Uiso 0.541(5) 1 calc PR B 2
C42' C 0.9355(3) 0.13900(14) 0.6382(4) 0.066(2) Uani 0.541(5) 1 d PDU B 2
H42A H 0.9333 0.1174 0.5931 0.079 Uiso 0.541(5) 1 calc PR B 2
H42B H 0.9055 0.1288 0.6637 0.079 Uiso 0.541(5) 1 calc PR B 2
C42 C 0.9580(4) 0.1424(2) 0.6406(5) 0.066(2) Uani 0.459(5) 1 d PDU B 1
H42C H 0.9932 0.1402 0.6269 0.079 Uiso 0.459(5) 1 calc PR B 1
H42D H 0.9376 0.1155 0.6084 0.079 Uiso 0.459(5) 1 calc PR B 1
C43 C 0.9570(2) 0.1156(3) 0.7122(3) 0.0629(12) Uani 0.459(5) 1 d PDU B 1
H43A H 0.9248 0.1244 0.7329 0.075 Uiso 0.459(5) 1 calc PR B 1
H43B H 0.9625 0.0709 0.7117 0.075 Uiso 0.459(5) 1 calc PR B 1
H10E H 0.7879(9) 0.2889(13) 0.5813(13) 0.045(8) Uiso 1 1 d D . .
H41 H 0.8903(11) 0.1992(13) 0.5479(16) 0.062(10) Uiso 1 1 d D . .
H5 H 0.5839(11) 0.4810(9) 0.9013(15) 0.050(8) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg3 O3 1.9252(19) 2_756 ?
Mg3 O3 1.9503(19) . ?
Mg3 N6 2.047(2) . ?
Mg3 N7 2.094(3) . ?
Mg3 C41 2.780(3) . ?
Mg3 C40 2.802(3) . ?
Mg3 Mg3 2.8172(17) 2_756 ?
Mg1 O2 1.940(2) . ?
Mg1 O1 1.9498(19) . ?
Mg1 N1 2.061(2) . ?
Mg1 N2 2.094(3) . ?
Mg1 C5 2.797(3) . ?
Mg1 C4 2.816(3) . ?
Mg1 Mg2 2.8168(12) . ?
Mg2 O1 1.937(2) . ?
Mg2 O2 1.938(2) . ?
Mg2 N5 2.058(2) . ?
Mg2 N4 2.095(3) . ?
Mg2 C10 2.805(3) . ?
Mg2 C11 2.819(3) . ?
O3 C48 1.413(3) . ?
O3 Mg3 1.9252(19) 2_756 ?
O2 C30 1.411(3) . ?
O1 C23 1.415(3) . ?
N5 C14 1.356(3) . ?
N5 C11 1.386(3) . ?
N1 C1 1.356(3) . ?
N1 C4 1.386(3) . ?
N6 C37 1.352(4) . ?
N6 C40 1.387(3) . ?
C19 C14 1.515(4) . ?
C19 C22 1.528(4) . ?
C19 C20 1.534(4) . ?
C19 C21 1.534(4) . ?
N4 C10 1.293(4) . ?
N4 C9 1.462(4) . ?
C11 C12 1.388(4) . ?
C11 C10 1.421(4) . ?
C15 C1 1.515(3) . ?
C15 C18 1.530(4) . ?
C15 C16 1.531(4) . ?
C15 C17 1.531(4) . ?
N7 C41 1.288(4) . ?
N7 C42' 1.466(3) . ?
N7 C42 1.466(3) . ?
C14 C13 1.404(4) . ?
C24 C29 1.384(4) . ?
C24 C25 1.385(4) . ?
C24 C23 1.505(4) . ?
N2 C5 1.289(4) . ?
N2 C6 1.469(4) . ?
N3 C8 1.403(5) . ?
N3 C7 1.422(4) . ?
N3 H3 0.8600 . ?
N8 C43 1.464(3) . ?
N8 C43 1.464(3) 2_756 ?
N8 C43' 1.467(3) 2_756 ?
N8 C43' 1.467(3) . ?
N8 H10 0.8600 . ?
C44 C37 1.510(4) . ?
C44 C46 1.531(4) . ?
C44 C47 1.531(4) . ?
C44 C45 1.533(4) . ?
C4 C3 1.391(4) . ?
C4 C5 1.415(4) . ?
C50 C51 1.386(4) . ?
C50 C49 1.388(4) . ?
C50 H50 0.9300 . ?
C13 C12 1.389(4) . ?
C13 H13 0.9300 . ?
C1 C2 1.398(4) . ?
C37 C38 1.401(4) . ?
C10 H10E 0.943(17) . ?
C49 C54 1.387(4) . ?
C49 C48 1.502(4) . ?
C25 C26 1.385(5) . ?
C25 H25 0.9300 . ?
C17 H17B 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C2 C3 1.392(4) . ?
C2 H2 0.9300 . ?
C51 C52 1.379(4) . ?
C51 H51 0.9300 . ?
C3 H3A 0.9300 . ?
C40 C39 1.382(5) . ?
C40 C41 1.419(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C21 H21B 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21C 0.9600 . ?
C54 C53 1.380(4) . ?
C54 H54 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C31 C36 1.365(5) . ?
C31 C32 1.410(5) . ?
C31 C30 1.502(4) . ?
C5 H5 0.948(17) . ?
C39 C38 1.386(5) . ?
C39 H39 0.9300 . ?
C52 C53 1.380(5) . ?
C52 H52 0.9300 . ?
C22 H22B 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C26 C27 1.368(5) . ?
C26 H26 0.9300 . ?
C12 H12 0.9300 . ?
C45 H45B 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45C 0.9600 . ?
C53 H53 0.9300 . ?
C35 C34 1.360(6) . ?
C35 C36 1.386(5) . ?
C35 H35 0.9300 . ?
C38 H38 0.9300 . ?
C27 C28 1.365(5) . ?
C27 H27 0.9300 . ?
C7 C6 1.437(5) . ?
C7 H7B 0.9700 . ?
C7 H7A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30A 0.9700 . ?
C41 H41 0.935(18) . ?
C36 H36 0.9300 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9300 . ?
C29 C28 1.386(5) . ?
C29 H29 0.9300 . ?
C8 C9 1.435(5) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C46 H46B 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C34 C33 1.370(6) . ?
C34 H34 0.9300 . ?
C28 H28 0.9300 . ?
C33 H33 0.9300 . ?
C43' C42' 1.473(5) . ?
C43' H43C 0.9700 . ?
C43' H43D 0.9700 . ?
C42' H42A 0.9700 . ?
C42' H42B 0.9700 . ?
C42 C43 1.473(5) . ?
C42 H42C 0.9700 . ?
C42 H42D 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mg3 O3 84.14(8) 2_756 . ?
O3 Mg3 N6 126.42(9) 2_756 . ?
O3 Mg3 N6 118.72(9) . . ?
O3 Mg3 N7 128.02(11) 2_756 . ?
O3 Mg3 N7 120.64(9) . . ?
N6 Mg3 N7 83.57(10) . . ?
O3 Mg3 C41 143.23(9) 2_756 . ?
O3 Mg3 C41 128.62(9) . . ?
N6 Mg3 C41 57.54(10) . . ?
N7 Mg3 C41 26.10(11) . . ?
O3 Mg3 C40 143.05(8) 2_756 . ?
O3 Mg3 C40 128.31(8) . . ?
N6 Mg3 C40 28.10(9) . . ?
N7 Mg3 C40 55.53(10) . . ?
C41 Mg3 C40 29.45(10) . . ?
O3 Mg3 Mg3 43.72(5) 2_756 2_756 ?
O3 Mg3 Mg3 43.02(5) . 2_756 ?
N6 Mg3 Mg3 147.86(6) . 2_756 ?
N7 Mg3 Mg3 127.65(8) . 2_756 ?
C41 Mg3 Mg3 152.79(8) . 2_756 ?
C40 Mg3 Mg3 171.18(7) . 2_756 ?
O2 Mg1 O1 84.74(8) . . ?
O2 Mg1 N1 121.07(9) . . ?
O1 Mg1 N1 124.62(9) . . ?
O2 Mg1 N2 118.52(11) . . ?
O1 Mg1 N2 129.79(10) . . ?
N1 Mg1 N2 82.92(10) . . ?
O2 Mg1 C5 129.19(9) . . ?
O1 Mg1 C5 142.14(9) . . ?
N1 Mg1 C5 57.12(9) . . ?
N2 Mg1 C5 25.80(10) . . ?
O2 Mg1 C4 130.73(9) . . ?
O1 Mg1 C4 140.35(9) . . ?
N1 Mg1 C4 27.93(8) . . ?
N2 Mg1 C4 54.99(9) . . ?
C5 Mg1 C4 29.20(9) . . ?
O2 Mg1 Mg2 43.38(6) . . ?
O1 Mg1 Mg2 43.38(6) . . ?
N1 Mg1 Mg2 147.54(7) . . ?
N2 Mg1 Mg2 128.92(8) . . ?
C5 Mg1 Mg2 154.41(8) . . ?
C4 Mg1 Mg2 173.24(7) . . ?
O1 Mg2 O2 85.14(8) . . ?
O1 Mg2 N5 128.16(9) . . ?
O2 Mg2 N5 119.55(9) . . ?
O1 Mg2 N4 123.37(10) . . ?
O2 Mg2 N4 122.87(10) . . ?
N5 Mg2 N4 82.86(9) . . ?
O1 Mg2 C10 137.03(9) . . ?
O2 Mg2 C10 132.86(9) . . ?
N5 Mg2 C10 57.10(9) . . ?
N4 Mg2 C10 25.77(9) . . ?
O1 Mg2 Mg1 43.74(6) . . ?
O2 Mg2 Mg1 43.44(6) . . ?
N5 Mg2 Mg1 149.23(7) . . ?
N4 Mg2 Mg1 127.47(8) . . ?
C10 Mg2 Mg1 153.08(7) . . ?
O1 Mg2 C11 139.60(8) . . ?
O2 Mg2 C11 132.17(9) . . ?
N5 Mg2 C11 27.84(8) . . ?
N4 Mg2 C11 55.04(9) . . ?
C10 Mg2 C11 29.27(8) . . ?
Mg1 Mg2 C11 175.34(7) . . ?
C48 O3 Mg3 138.55(17) . 2_756 ?
C48 O3 Mg3 127.57(16) . . ?
Mg3 O3 Mg3 93.26(8) 2_756 . ?
C30 O2 Mg2 132.8(2) . . ?
C30 O2 Mg1 131.95(19) . . ?
Mg2 O2 Mg1 93.18(9) . . ?
C23 O1 Mg2 134.71(17) . . ?
C23 O1 Mg1 131.71(16) . . ?
Mg2 O1 Mg1 92.88(8) . . ?
C14 N5 C11 106.3(2) . . ?
C14 N5 Mg2 145.27(18) . . ?
C11 N5 Mg2 108.29(16) . . ?
C1 N1 C4 106.4(2) . . ?
C1 N1 Mg1 145.64(17) . . ?
C4 N1 Mg1 107.96(17) . . ?
C37 N6 C40 106.3(2) . . ?
C37 N6 Mg3 145.87(19) . . ?
C40 N6 Mg3 107.85(19) . . ?
C14 C19 C22 110.2(2) . . ?
C14 C19 C20 110.0(2) . . ?
C22 C19 C20 108.0(2) . . ?
C14 C19 C21 109.7(2) . . ?
C22 C19 C21 109.9(2) . . ?
C20 C19 C21 109.0(2) . . ?
C10 N4 C9 118.2(3) . . ?
C10 N4 Mg2 109.48(19) . . ?
C9 N4 Mg2 132.3(2) . . ?
N5 C11 C12 110.1(2) . . ?
N5 C11 C10 118.7(2) . . ?
C12 C11 C10 131.1(3) . . ?
N5 C11 Mg2 43.88(12) . . ?
C12 C11 Mg2 153.8(2) . . ?
C10 C11 Mg2 74.84(16) . . ?
C1 C15 C18 110.3(2) . . ?
C1 C15 C16 109.8(2) . . ?
C18 C15 C16 109.4(2) . . ?
C1 C15 C17 109.6(2) . . ?
C18 C15 C17 108.8(2) . . ?
C16 C15 C17 108.9(2) . . ?
C41 N7 C42' 112.2(3) . . ?
C41 N7 C42 127.8(5) . . ?
C42' N7 C42 23.2(5) . . ?
C41 N7 Mg3 108.2(2) . . ?
C42' N7 Mg3 138.2(3) . . ?
C42 N7 Mg3 123.3(4) . . ?
N5 C14 C13 110.0(2) . . ?
N5 C14 C19 121.0(2) . . ?
C13 C14 C19 129.0(2) . . ?
C29 C24 C25 117.8(3) . . ?
C29 C24 C23 121.0(3) . . ?
C25 C24 C23 121.2(3) . . ?
C5 N2 C6 119.8(3) . . ?
C5 N2 Mg1 109.22(19) . . ?
C6 N2 Mg1 130.9(2) . . ?
C8 N3 C7 118.2(3) . . ?
C8 N3 H3 120.9 . . ?
C7 N3 H3 120.9 . . ?
C43 N8 C43 123.3(6) . 2_756 ?
C43 N8 C43' 115.9(4) . 2_756 ?
C43 N8 C43' 38.0(3) 2_756 2_756 ?
C43 N8 C43' 38.0(3) . . ?
C43 N8 C43' 115.9(4) 2_756 . ?
C43' N8 C43' 136.6(5) 2_756 . ?
C43 N8 H10 118.3 . . ?
C43 N8 H10 118.3 2_756 . ?
C43' N8 H10 111.7 2_756 . ?
C43' N8 H10 111.7 . . ?
C37 C44 C46 110.8(3) . . ?
C37 C44 C47 109.8(2) . . ?
C46 C44 C47 108.4(3) . . ?
C37 C44 C45 109.9(2) . . ?
C46 C44 C45 109.0(3) . . ?
C47 C44 C45 108.9(3) . . ?
N1 C4 C3 110.0(2) . . ?
N1 C4 C5 118.8(2) . . ?
C3 C4 C5 131.2(3) . . ?
N1 C4 Mg1 44.12(12) . . ?
C3 C4 Mg1 154.07(19) . . ?
C5 C4 Mg1 74.66(16) . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C12 C13 C14 107.0(2) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N1 C1 C2 110.1(2) . . ?
N1 C1 C15 121.1(2) . . ?
C2 C1 C15 128.7(2) . . ?
N6 C37 C38 109.9(3) . . ?
N6 C37 C44 121.3(2) . . ?
C38 C37 C44 128.9(3) . . ?
N4 C10 C11 120.6(3) . . ?
N4 C10 Mg2 44.75(14) . . ?
C11 C10 Mg2 75.89(16) . . ?
N4 C10 H10E 120.9(18) . . ?
C11 C10 H10E 118.5(18) . . ?
Mg2 C10 H10E 165.6(18) . . ?
C54 C49 C50 118.6(2) . . ?
C54 C49 C48 120.2(2) . . ?
C50 C49 C48 121.2(2) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
O1 C23 C24 111.6(2) . . ?
O1 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
O1 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
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 . . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C4 C3 C2 106.4(2) . . ?
C4 C3 H3A 126.8 . . ?
C2 C3 H3A 126.8 . . ?
C39 C40 N6 110.2(3) . . ?
C39 C40 C41 131.4(3) . . ?
N6 C40 C41 118.4(3) . . ?
C39 C40 Mg3 154.2(2) . . ?
N6 C40 Mg3 44.05(13) . . ?
C41 C40 Mg3 74.42(18) . . ?
O3 C48 C49 111.4(2) . . ?
O3 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
O3 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
C53 C54 C49 120.5(3) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C36 C31 C32 117.2(3) . . ?
C36 C31 C30 124.3(4) . . ?
C32 C31 C30 118.5(3) . . ?
N2 C5 C4 121.1(3) . . ?
N2 C5 Mg1 44.99(14) . . ?
C4 C5 Mg1 76.14(16) . . ?
N2 C5 H5 120.4(19) . . ?
C4 C5 H5 118.4(18) . . ?
Mg1 C5 H5 165.2(19) . . ?
C40 C39 C38 106.4(3) . . ?
C40 C39 H39 126.8 . . ?
C38 C39 H39 126.8 . . ?
C51 C52 C53 119.7(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C11 C12 C13 106.6(2) . . ?
C11 C12 H12 126.7 . . ?
C13 C12 H12 126.7 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45A 109.5 . . ?
H45B C45 H45A 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
C52 C53 C54 120.5(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C39 C38 C37 107.2(3) . . ?
C39 C38 H38 126.4 . . ?
C37 C38 H38 126.4 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N3 C7 C6 119.4(3) . . ?
N3 C7 H7B 107.5 . . ?
C6 C7 H7B 107.5 . . ?
N3 C7 H7A 107.5 . . ?
C6 C7 H7A 107.5 . . ?
H7B C7 H7A 107.0 . . ?
O2 C30 C31 111.6(2) . . ?
O2 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
O2 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
H30B C30 H30A 108.0 . . ?
N7 C41 C40 121.8(3) . . ?
N7 C41 Mg3 45.69(14) . . ?
C40 C41 Mg3 76.13(16) . . ?
N7 C41 H41 121(2) . . ?
C40 C41 H41 118(2) . . ?
Mg3 C41 H41 166(2) . . ?
C31 C36 C35 121.2(4) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C24 C29 C28 120.7(3) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
N3 C8 C9 120.7(3) . . ?
N3 C8 H8B 107.2 . . ?
C9 C8 H8B 107.2 . . ?
N3 C8 H8A 107.2 . . ?
C9 C8 H8A 107.2 . . ?
H8B C8 H8A 106.8 . . ?
C8 C9 N4 113.9(3) . . ?
C8 C9 H9B 108.8 . . ?
N4 C9 H9B 108.8 . . ?
C8 C9 H9A 108.8 . . ?
N4 C9 H9A 108.8 . . ?
H9B C9 H9A 107.7 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
C7 C6 N2 112.2(3) . . ?
C7 C6 H6A 109.2 . . ?
N2 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
N2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N8 C43' C42' 125.9(6) . . ?
N8 C43' H43C 105.8 . . ?
C42' C43' H43C 105.8 . . ?
N8 C43' H43D 105.8 . . ?
C42' C43' H43D 105.8 . . ?
H43C C43' H43D 106.2 . . ?
N7 C42' C43' 103.3(4) . . ?
N7 C42' H42A 111.1 . . ?
C43' C42' H42A 111.1 . . ?
N7 C42' H42B 111.1 . . ?
C43' C42' H42B 111.1 . . ?
H42A C42' H42B 109.1 . . ?
N7 C42 C43 119.0(6) . . ?
N7 C42 H42C 107.6 . . ?
C43 C42 H42C 107.6 . . ?
N7 C42 H42D 107.6 . . ?
C43 C42 H42D 107.6 . . ?
H42C C42 H42D 107.0 . . ?
N8 C43 C42 101.8(6) . . ?
N8 C43 H43A 111.4 . . ?
C42 C43 H43A 111.4 . . ?
N8 C43 H43B 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?

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
O2 Mg1 Mg2 O1 -157.71(12) . . . . ?
N1 Mg1 Mg2 O1 -82.98(16) . . . . ?
N2 Mg1 Mg2 O1 110.06(14) . . . . ?
C5 Mg1 Mg2 O1 116.85(19) . . . . ?
C4 Mg1 Mg2 O1 -126.6(6) . . . . ?
O1 Mg1 Mg2 O2 157.71(12) . . . . ?
N1 Mg1 Mg2 O2 74.73(16) . . . . ?
N2 Mg1 Mg2 O2 -92.23(14) . . . . ?
C5 Mg1 Mg2 O2 -85.44(19) . . . . ?
C4 Mg1 Mg2 O2 31.1(6) . . . . ?
O2 Mg1 Mg2 N5 -68.19(16) . . . . ?
O1 Mg1 Mg2 N5 89.52(16) . . . . ?
N1 Mg1 Mg2 N5 6.5(2) . . . . ?
N2 Mg1 Mg2 N5 -160.42(17) . . . . ?
C5 Mg1 Mg2 N5 -153.6(2) . . . . ?
C4 Mg1 Mg2 N5 -37.1(6) . . . . ?
O2 Mg1 Mg2 N4 100.67(13) . . . . ?
O1 Mg1 Mg2 N4 -101.62(13) . . . . ?
N1 Mg1 Mg2 N4 175.40(16) . . . . ?
N2 Mg1 Mg2 N4 8.44(16) . . . . ?
C5 Mg1 Mg2 N4 15.2(2) . . . . ?
C4 Mg1 Mg2 N4 131.7(6) . . . . ?
O2 Mg1 Mg2 C10 96.06(17) . . . . ?
O1 Mg1 Mg2 C10 -106.23(17) . . . . ?
N1 Mg1 Mg2 C10 170.79(18) . . . . ?
N2 Mg1 Mg2 C10 3.8(2) . . . . ?
C5 Mg1 Mg2 C10 10.6(3) . . . . ?
C4 Mg1 Mg2 C10 127.1(6) . . . . ?
O2 Mg1 Mg2 C11 -20.3(8) . . . . ?
O1 Mg1 Mg2 C11 137.4(8) . . . . ?
N1 Mg1 Mg2 C11 54.4(9) . . . . ?
N2 Mg1 Mg2 C11 -112.5(8) . . . . ?
C5 Mg1 Mg2 C11 -105.8(8) . . . . ?
C4 Mg1 Mg2 C11 10.8(11) . . . . ?
O3 Mg3 O3 C48 170.44(16) 2_756 . . . ?
N6 Mg3 O3 C48 41.8(2) . . . . ?
N7 Mg3 O3 C48 -58.3(2) . . . . ?
C41 Mg3 O3 C48 -28.0(2) . . . . ?
C40 Mg3 O3 C48 9.9(2) . . . . ?
Mg3 Mg3 O3 C48 -172.3(2) 2_756 . . . ?
O3 Mg3 O3 Mg3 -17.27(11) 2_756 . . 2_756 ?
N6 Mg3 O3 Mg3 -145.90(8) . . . 2_756 ?
N7 Mg3 O3 Mg3 113.95(11) . . . 2_756 ?
C41 Mg3 O3 Mg3 144.32(11) . . . 2_756 ?
C40 Mg3 O3 Mg3 -177.80(8) . . . 2_756 ?
O1 Mg2 O2 C30 179.8(2) . . . . ?
N5 Mg2 O2 C30 -48.6(2) . . . . ?
N4 Mg2 O2 C30 52.8(3) . . . . ?
C10 Mg2 O2 C30 22.4(3) . . . . ?
Mg1 Mg2 O2 C30 164.5(3) . . . . ?
C11 Mg2 O2 C30 -17.7(3) . . . . ?
O1 Mg2 O2 Mg1 15.26(8) . . . . ?
N5 Mg2 O2 Mg1 146.91(9) . . . . ?
N4 Mg2 O2 Mg1 -111.77(11) . . . . ?
C10 Mg2 O2 Mg1 -142.10(10) . . . . ?
C11 Mg2 O2 Mg1 177.82(9) . . . . ?
O1 Mg1 O2 C30 -179.9(2) . . . . ?
N1 Mg1 O2 C30 52.5(2) . . . . ?
N2 Mg1 O2 C30 -47.0(3) . . . . ?
C5 Mg1 O2 C30 -18.5(3) . . . . ?
C4 Mg1 O2 C30 19.9(3) . . . . ?
Mg2 Mg1 O2 C30 -164.7(3) . . . . ?
O1 Mg1 O2 Mg2 -15.17(8) . . . . ?
N1 Mg1 O2 Mg2 -142.80(9) . . . . ?
N2 Mg1 O2 Mg2 117.78(11) . . . . ?
C5 Mg1 O2 Mg2 146.25(10) . . . . ?
C4 Mg1 O2 Mg2 -175.41(9) . . . . ?
O2 Mg2 O1 C23 174.0(2) . . . . ?
N5 Mg2 O1 C23 49.8(3) . . . . ?
N4 Mg2 O1 C23 -59.4(3) . . . . ?
C10 Mg2 O1 C23 -30.4(3) . . . . ?
Mg1 Mg2 O1 C23 -170.8(3) . . . . ?
C11 Mg2 O1 C23 14.0(3) . . . . ?
O2 Mg2 O1 Mg1 -15.17(8) . . . . ?
N5 Mg2 O1 Mg1 -139.42(10) . . . . ?
N4 Mg2 O1 Mg1 111.42(11) . . . . ?
C10 Mg2 O1 Mg1 140.37(11) . . . . ?
C11 Mg2 O1 Mg1 -175.13(10) . . . . ?
O2 Mg1 O1 C23 -173.6(2) . . . . ?
N1 Mg1 O1 C23 -49.1(2) . . . . ?
N2 Mg1 O1 C23 63.3(3) . . . . ?
C5 Mg1 O1 C23 30.2(3) . . . . ?
C4 Mg1 O1 C23 -17.2(3) . . . . ?
Mg2 Mg1 O1 C23 171.3(3) . . . . ?
O2 Mg1 O1 Mg2 15.17(8) . . . . ?
N1 Mg1 O1 Mg2 139.65(10) . . . . ?
N2 Mg1 O1 Mg2 -108.01(13) . . . . ?
C5 Mg1 O1 Mg2 -141.10(13) . . . . ?
C4 Mg1 O1 Mg2 171.49(11) . . . . ?
O1 Mg2 N5 C14 48.9(3) . . . . ?
O2 Mg2 N5 C14 -59.9(3) . . . . ?
N4 Mg2 N5 C14 176.2(3) . . . . ?
C10 Mg2 N5 C14 175.8(3) . . . . ?
Mg1 Mg2 N5 C14 -12.7(4) . . . . ?
C11 Mg2 N5 C14 174.8(4) . . . . ?
O1 Mg2 N5 C11 -125.87(17) . . . . ?
O2 Mg2 N5 C11 125.37(16) . . . . ?
N4 Mg2 N5 C11 1.47(17) . . . . ?
C10 Mg2 N5 C11 1.00(15) . . . . ?
Mg1 Mg2 N5 C11 172.58(14) . . . . ?
O2 Mg1 N1 C1 58.4(3) . . . . ?
O1 Mg1 N1 C1 -48.2(3) . . . . ?
N2 Mg1 N1 C1 177.5(3) . . . . ?
C5 Mg1 N1 C1 177.6(3) . . . . ?
C4 Mg1 N1 C1 177.7(4) . . . . ?
Mg2 Mg1 N1 C1 7.7(4) . . . . ?
O2 Mg1 N1 C4 -119.34(17) . . . . ?
O1 Mg1 N1 C4 134.05(16) . . . . ?
N2 Mg1 N1 C4 -0.21(18) . . . . ?
C5 Mg1 N1 C4 -0.07(16) . . . . ?
Mg2 Mg1 N1 C4 -170.02(14) . . . . ?
O3 Mg3 N6 C37 -45.0(4) 2_756 . . . ?
O3 Mg3 N6 C37 60.1(3) . . . . ?
N7 Mg3 N6 C37 -178.4(3) . . . . ?
C41 Mg3 N6 C37 179.8(4) . . . . ?
C40 Mg3 N6 C37 178.4(4) . . . . ?
Mg3 Mg3 N6 C37 14.1(4) 2_756 . . . ?
O3 Mg3 N6 C40 136.63(16) 2_756 . . . ?
O3 Mg3 N6 C40 -118.32(17) . . . . ?
N7 Mg3 N6 C40 3.22(17) . . . . ?
C41 Mg3 N6 C40 1.35(16) . . . . ?
Mg3 Mg3 N6 C40 -164.30(15) 2_756 . . . ?
O1 Mg2 N4 C10 130.6(2) . . . . ?
O2 Mg2 N4 C10 -121.6(2) . . . . ?
N5 Mg2 N4 C10 -0.9(2) . . . . ?
Mg1 Mg2 N4 C10 -175.19(17) . . . . ?
C11 Mg2 N4 C10 -0.07(18) . . . . ?
O1 Mg2 N4 C9 -51.5(4) . . . . ?
O2 Mg2 N4 C9 56.3(4) . . . . ?
N5 Mg2 N4 C9 177.0(3) . . . . ?
C10 Mg2 N4 C9 177.9(5) . . . . ?
Mg1 Mg2 N4 C9 2.7(4) . . . . ?
C11 Mg2 N4 C9 177.8(4) . . . . ?
C14 N5 C11 C12 -0.7(3) . . . . ?
Mg2 N5 C11 C12 176.22(18) . . . . ?
C14 N5 C11 C10 -178.8(2) . . . . ?
Mg2 N5 C11 C10 -1.9(3) . . . . ?
C14 N5 C11 Mg2 -176.9(2) . . . . ?
O1 Mg2 C11 N5 79.4(2) . . . . ?
O2 Mg2 C11 N5 -73.1(2) . . . . ?
N4 Mg2 C11 N5 -178.2(2) . . . . ?
C10 Mg2 C11 N5 -178.3(3) . . . . ?
Mg1 Mg2 C11 N5 -54.3(9) . . . . ?
O1 Mg2 C11 C12 71.4(5) . . . . ?
O2 Mg2 C11 C12 -81.2(5) . . . . ?
N5 Mg2 C11 C12 -8.1(4) . . . . ?
N4 Mg2 C11 C12 173.7(5) . . . . ?
C10 Mg2 C11 C12 173.7(5) . . . . ?
Mg1 Mg2 C11 C12 -62.4(10) . . . . ?
O1 Mg2 C11 C10 -102.29(19) . . . . ?
O2 Mg2 C11 C10 105.14(17) . . . . ?
N5 Mg2 C11 C10 178.3(3) . . . . ?
N4 Mg2 C11 C10 0.06(16) . . . . ?
Mg1 Mg2 C11 C10 123.9(8) . . . . ?
O3 Mg3 N7 C41 -135.7(2) 2_756 . . . ?
O3 Mg3 N7 C41 116.1(2) . . . . ?
N6 Mg3 N7 C41 -3.6(2) . . . . ?
C40 Mg3 N7 C41 -1.75(18) . . . . ?
Mg3 Mg3 N7 C41 168.06(17) 2_756 . . . ?
O3 Mg3 N7 C42' 59.3(6) 2_756 . . . ?
O3 Mg3 N7 C42' -48.9(6) . . . . ?
N6 Mg3 N7 C42' -168.6(6) . . . . ?
C41 Mg3 N7 C42' -165.0(7) . . . . ?
C40 Mg3 N7 C42' -166.8(6) . . . . ?
Mg3 Mg3 N7 C42' 3.0(6) 2_756 . . . ?
O3 Mg3 N7 C42 35.5(4) 2_756 . . . ?
O3 Mg3 N7 C42 -72.7(4) . . . . ?
N6 Mg3 N7 C42 167.6(4) . . . . ?
C41 Mg3 N7 C42 171.2(5) . . . . ?
C40 Mg3 N7 C42 169.4(4) . . . . ?
Mg3 Mg3 N7 C42 -20.7(4) 2_756 . . . ?
C11 N5 C14 C13 0.9(3) . . . . ?
Mg2 N5 C14 C13 -173.9(2) . . . . ?
C11 N5 C14 C19 -178.5(2) . . . . ?
Mg2 N5 C14 C19 6.7(5) . . . . ?
C22 C19 C14 N5 174.8(2) . . . . ?
C20 C19 C14 N5 55.7(3) . . . . ?
C21 C19 C14 N5 -64.1(3) . . . . ?
C22 C19 C14 C13 -4.5(4) . . . . ?
C20 C19 C14 C13 -123.5(3) . . . . ?
C21 C19 C14 C13 116.6(3) . . . . ?
O2 Mg1 N2 C5 121.9(2) . . . . ?
O1 Mg1 N2 C5 -129.6(2) . . . . ?
N1 Mg1 N2 C5 0.3(2) . . . . ?
C4 Mg1 N2 C5 0.2(2) . . . . ?
Mg2 Mg1 N2 C5 173.26(19) . . . . ?
O2 Mg1 N2 C6 -55.5(3) . . . . ?
O1 Mg1 N2 C6 52.9(4) . . . . ?
N1 Mg1 N2 C6 -177.1(3) . . . . ?
C5 Mg1 N2 C6 -177.4(5) . . . . ?
C4 Mg1 N2 C6 -177.3(4) . . . . ?
Mg2 Mg1 N2 C6 -4.2(4) . . . . ?
C1 N1 C4 C3 0.0(3) . . . . ?
Mg1 N1 C4 C3 178.63(18) . . . . ?
C1 N1 C4 C5 -178.5(2) . . . . ?
Mg1 N1 C4 C5 0.1(3) . . . . ?
C1 N1 C4 Mg1 -178.6(2) . . . . ?
O2 Mg1 C4 N1 80.19(19) . . . . ?
O1 Mg1 C4 N1 -68.0(2) . . . . ?
N2 Mg1 C4 N1 179.8(2) . . . . ?
C5 Mg1 C4 N1 179.9(3) . . . . ?
Mg2 Mg1 C4 N1 52.3(6) . . . . ?
O2 Mg1 C4 C3 77.3(5) . . . . ?
O1 Mg1 C4 C3 -70.9(5) . . . . ?
N1 Mg1 C4 C3 -2.9(4) . . . . ?
N2 Mg1 C4 C3 176.8(5) . . . . ?
C5 Mg1 C4 C3 177.0(5) . . . . ?
Mg2 Mg1 C4 C3 49.4(9) . . . . ?
O2 Mg1 C4 C5 -99.70(18) . . . . ?
O1 Mg1 C4 C5 112.15(19) . . . . ?
N1 Mg1 C4 C5 -179.9(3) . . . . ?
N2 Mg1 C4 C5 -0.14(18) . . . . ?
Mg2 Mg1 C4 C5 -127.6(6) . . . . ?
N5 C14 C13 C12 -0.8(3) . . . . ?
C19 C14 C13 C12 178.5(3) . . . . ?
C4 N1 C1 C2 -0.3(3) . . . . ?
Mg1 N1 C1 C2 -178.0(2) . . . . ?
C4 N1 C1 C15 -179.9(2) . . . . ?
Mg1 N1 C1 C15 2.4(4) . . . . ?
C18 C15 C1 N1 175.5(2) . . . . ?
C16 C15 C1 N1 54.8(3) . . . . ?
C17 C15 C1 N1 -64.8(3) . . . . ?
C18 C15 C1 C2 -4.1(4) . . . . ?
C16 C15 C1 C2 -124.7(3) . . . . ?
C17 C15 C1 C2 115.7(3) . . . . ?
C40 N6 C37 C38 0.5(3) . . . . ?
Mg3 N6 C37 C38 -178.0(2) . . . . ?
C40 N6 C37 C44 -178.8(2) . . . . ?
Mg3 N6 C37 C44 2.8(5) . . . . ?
C46 C44 C37 N6 -177.4(3) . . . . ?
C47 C44 C37 N6 -57.6(3) . . . . ?
C45 C44 C37 N6 62.1(3) . . . . ?
C46 C44 C37 C38 3.5(4) . . . . ?
C47 C44 C37 C38 123.3(3) . . . . ?
C45 C44 C37 C38 -116.9(3) . . . . ?
C9 N4 C10 C11 -178.1(3) . . . . ?
Mg2 N4 C10 C11 0.1(3) . . . . ?
C9 N4 C10 Mg2 -178.2(4) . . . . ?
N5 C11 C10 N4 1.3(4) . . . . ?
C12 C11 C10 N4 -176.4(3) . . . . ?
Mg2 C11 C10 N4 -0.1(2) . . . . ?
N5 C11 C10 Mg2 1.4(2) . . . . ?
C12 C11 C10 Mg2 -176.3(3) . . . . ?
O1 Mg2 C10 N4 -68.4(2) . . . . ?
O2 Mg2 C10 N4 77.3(2) . . . . ?
N5 Mg2 C10 N4 178.9(2) . . . . ?
Mg1 Mg2 C10 N4 8.4(3) . . . . ?
C11 Mg2 C10 N4 179.9(3) . . . . ?
O1 Mg2 C10 C11 111.69(18) . . . . ?
O2 Mg2 C10 C11 -102.55(18) . . . . ?
N5 Mg2 C10 C11 -0.96(14) . . . . ?
N4 Mg2 C10 C11 -179.9(3) . . . . ?
Mg1 Mg2 C10 C11 -171.44(14) . . . . ?
C51 C50 C49 C54 -0.3(4) . . . . ?
C51 C50 C49 C48 176.7(2) . . . . ?
C29 C24 C25 C26 0.1(4) . . . . ?
C23 C24 C25 C26 178.1(3) . . . . ?
Mg2 O1 C23 C24 121.3(2) . . . . ?
Mg1 O1 C23 C24 -46.4(3) . . . . ?
C29 C24 C23 O1 76.9(4) . . . . ?
C25 C24 C23 O1 -101.0(3) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C15 C1 C2 C3 -180.0(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
N1 C4 C3 C2 0.3(3) . . . . ?
C5 C4 C3 C2 178.6(3) . . . . ?
Mg1 C4 C3 C2 2.5(6) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C37 N6 C40 C39 -0.4(3) . . . . ?
Mg3 N6 C40 C39 178.64(19) . . . . ?
C37 N6 C40 C41 178.4(2) . . . . ?
Mg3 N6 C40 C41 -2.5(3) . . . . ?
C37 N6 C40 Mg3 -179.1(2) . . . . ?
O3 Mg3 C40 C39 -69.8(5) 2_756 . . . ?
O3 Mg3 C40 C39 76.7(5) . . . . ?
N6 Mg3 C40 C39 -2.9(4) . . . . ?
N7 Mg3 C40 C39 -179.1(5) . . . . ?
C41 Mg3 C40 C39 179.4(6) . . . . ?
Mg3 Mg3 C40 C39 66.9(7) 2_756 . . . ?
O3 Mg3 C40 N6 -66.8(2) 2_756 . . . ?
O3 Mg3 C40 N6 79.68(19) . . . . ?
N7 Mg3 C40 N6 -176.1(2) . . . . ?
C41 Mg3 C40 N6 -177.7(3) . . . . ?
Mg3 Mg3 C40 N6 69.8(5) 2_756 . . . ?
O3 Mg3 C40 C41 110.8(2) 2_756 . . . ?
O3 Mg3 C40 C41 -102.64(18) . . . . ?
N6 Mg3 C40 C41 177.7(3) . . . . ?
N7 Mg3 C40 C41 1.56(16) . . . . ?
Mg3 Mg3 C40 C41 -112.5(4) 2_756 . . . ?
Mg3 O3 C48 C49 -92.0(3) 2_756 . . . ?
Mg3 O3 C48 C49 76.3(3) . . . . ?
C54 C49 C48 O3 86.9(3) . . . . ?
C50 C49 C48 O3 -90.1(3) . . . . ?
C50 C49 C54 C53 0.2(4) . . . . ?
C48 C49 C54 C53 -176.9(3) . . . . ?
C6 N2 C5 C4 177.5(3) . . . . ?
Mg1 N2 C5 C4 -0.3(4) . . . . ?
C6 N2 C5 Mg1 177.7(4) . . . . ?
N1 C4 C5 N2 0.1(4) . . . . ?
C3 C4 C5 N2 -178.0(3) . . . . ?
Mg1 C4 C5 N2 0.2(3) . . . . ?
N1 C4 C5 Mg1 -0.1(2) . . . . ?
C3 C4 C5 Mg1 -178.2(3) . . . . ?
O2 Mg1 C5 N2 -74.3(3) . . . . ?
O1 Mg1 C5 N2 74.6(3) . . . . ?
N1 Mg1 C5 N2 -179.7(3) . . . . ?
C4 Mg1 C5 N2 -179.7(3) . . . . ?
Mg2 Mg1 C5 N2 -12.2(3) . . . . ?
O2 Mg1 C5 C4 105.48(18) . . . . ?
O1 Mg1 C5 C4 -105.7(2) . . . . ?
N1 Mg1 C5 C4 0.06(15) . . . . ?
N2 Mg1 C5 C4 179.7(3) . . . . ?
Mg2 Mg1 C5 C4 167.54(15) . . . . ?
N6 C40 C39 C38 0.2(3) . . . . ?
C41 C40 C39 C38 -178.4(3) . . . . ?
Mg3 C40 C39 C38 2.4(6) . . . . ?
C50 C51 C52 C53 -0.5(4) . . . . ?
C24 C25 C26 C27 -0.9(5) . . . . ?
N5 C11 C12 C13 0.2(3) . . . . ?
C10 C11 C12 C13 178.0(3) . . . . ?
Mg2 C11 C12 C13 6.1(5) . . . . ?
C14 C13 C12 C11 0.3(3) . . . . ?
C51 C52 C53 C54 0.3(5) . . . . ?
C49 C54 C53 C52 -0.2(4) . . . . ?
C40 C39 C38 C37 0.0(3) . . . . ?
N6 C37 C38 C39 -0.3(3) . . . . ?
C44 C37 C38 C39 178.8(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C8 N3 C7 C6 170.3(4) . . . . ?
Mg2 O2 C30 C31 -75.0(3) . . . . ?
Mg1 O2 C30 C31 84.0(3) . . . . ?
C36 C31 C30 O2 -98.2(4) . . . . ?
C32 C31 C30 O2 80.0(4) . . . . ?
C42' N7 C41 C40 172.6(5) . . . . ?
C42 N7 C41 C40 -167.3(5) . . . . ?
Mg3 N7 C41 C40 3.3(3) . . . . ?
C42' N7 C41 Mg3 169.3(5) . . . . ?
C42 N7 C41 Mg3 -170.7(6) . . . . ?
C39 C40 C41 N7 177.9(3) . . . . ?
N6 C40 C41 N7 -0.6(4) . . . . ?
Mg3 C40 C41 N7 -2.5(3) . . . . ?
C39 C40 C41 Mg3 -179.6(3) . . . . ?
N6 C40 C41 Mg3 1.8(2) . . . . ?
O3 Mg3 C41 N7 66.9(3) 2_756 . . . ?
O3 Mg3 C41 N7 -81.5(2) . . . . ?
N6 Mg3 C41 N7 175.8(2) . . . . ?
C40 Mg3 C41 N7 177.1(3) . . . . ?
Mg3 Mg3 C41 N7 -21.0(3) 2_756 . . . ?
O3 Mg3 C41 C40 -110.2(2) 2_756 . . . ?
O3 Mg3 C41 C40 101.46(17) . . . . ?
N6 Mg3 C41 C40 -1.29(15) . . . . ?
N7 Mg3 C41 C40 -177.1(3) . . . . ?
Mg3 Mg3 C41 C40 161.95(16) 2_756 . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
C30 C31 C36 C35 178.3(3) . . . . ?
C34 C35 C36 C31 -0.2(6) . . . . ?
C36 C31 C32 C33 0.1(5) . . . . ?
C30 C31 C32 C33 -178.2(3) . . . . ?
C25 C24 C29 C28 0.8(5) . . . . ?
C23 C24 C29 C28 -177.2(3) . . . . ?
C7 N3 C8 C9 -166.1(4) . . . . ?
N3 C8 C9 N4 -53.8(6) . . . . ?
C10 N4 C9 C8 -161.9(4) . . . . ?
Mg2 N4 C9 C8 20.3(6) . . . . ?
N3 C7 C6 N2 59.4(5) . . . . ?
C5 N2 C6 C7 151.9(3) . . . . ?
Mg1 N2 C6 C7 -30.9(5) . . . . ?
C36 C35 C34 C33 0.2(6) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C24 C29 C28 C27 -1.0(6) . . . . ?
C35 C34 C33 C32 0.0(6) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C43 N8 C43' C42' 55.8(7) . . . . ?
C43 N8 C43' C42' 167.6(7) 2_756 . . . ?
C43' N8 C43' C42' 127.2(7) 2_756 . . . ?
C41 N7 C42' C43' 162.6(5) . . . . ?
C42 N7 C42' C43' 25.8(10) . . . . ?
Mg3 N7 C42' C43' -32.8(10) . . . . ?
N8 C43' C42' N7 58.8(9) . . . . ?
C41 N7 C42 C43 -133.0(6) . . . . ?
C42' N7 C42 C43 -79.5(14) . . . . ?
Mg3 N7 C42 C43 57.7(9) . . . . ?
C43 N8 C43 C42 -124.4(5) 2_756 . . . ?
C43' N8 C43 C42 -167.6(5) 2_756 . . . ?
C43' N8 C43 C42 -34.0(4) . . . . ?
N7 C42 C43 N8 -73.6(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        62.78
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 986141'
#######################################################################
#
#                 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_120304h

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H47 N5 O2 Zn2'
_chemical_formula_weight         712.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.637(2)
_cell_length_b                   11.6460(10)
_cell_length_c                   16.75390(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.411(2)
_cell_angle_gamma                90.00
_cell_volume                     3507.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3528
_cell_measurement_theta_min      2.591
_cell_measurement_theta_max      26.304

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8999
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3084
_reflns_number_gt                2238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0617P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3084
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.079542(17) 0.09876(3) 0.28474(3) 0.05031(15) Uani 1 1 d . . .
N1 N 0.17308(12) 0.18548(19) 0.32216(16) 0.0454(6) Uani 1 1 d . . .
N2 N 0.14268(16) -0.0421(2) 0.2978(2) 0.0725(9) Uani 1 1 d . . .
N3 N 0.0133(6) -0.1537(5) 0.2756(8) 0.078(4) Uani 0.50 1 d P . .
H3A H 0.0390 -0.1576 0.3372 0.094 Uiso 0.50 1 d PR . .
O1 O 0.01170(10) 0.12049(16) 0.33281(14) 0.0503(5) Uani 1 1 d . . .
C1 C 0.20820(17) -0.0072(3) 0.3149(2) 0.0600(8) Uani 1 1 d . . .
H1 H 0.2434 -0.0606 0.3194 0.072 Uiso 1 1 calc R . .
C2 C 0.22636(15) 0.1104(2) 0.3265(2) 0.0493(7) Uani 1 1 d . . .
C3 C 0.28861(16) 0.1699(3) 0.3411(2) 0.0630(9) Uani 1 1 d . . .
H3 H 0.3317 0.1390 0.3451 0.076 Uiso 1 1 calc R . .
C4 C 0.27506(15) 0.2847(3) 0.3490(2) 0.0611(9) Uani 1 1 d . . .
H4 H 0.3077 0.3455 0.3601 0.073 Uiso 1 1 calc R . .
C5 C 0.20338(14) 0.2923(2) 0.33700(19) 0.0456(7) Uani 1 1 d . . .
C6 C 0.16106(17) 0.3971(2) 0.3383(2) 0.0516(7) Uani 1 1 d . . .
C7 C 0.2127(2) 0.5002(3) 0.3745(3) 0.0843(12) Uani 1 1 d . . .
H7A H 0.2506 0.4858 0.4366 0.126 Uiso 1 1 calc R . .
H7B H 0.1847 0.5669 0.3728 0.126 Uiso 1 1 calc R . .
H7C H 0.2354 0.5130 0.3372 0.126 Uiso 1 1 calc R . .
C8 C 0.1261(2) 0.3755(3) 0.3986(3) 0.0795(11) Uani 1 1 d . . .
H8A H 0.0903 0.3145 0.3728 0.119 Uiso 1 1 calc R . .
H8B H 0.1017 0.4441 0.4020 0.119 Uiso 1 1 calc R . .
H8C H 0.1641 0.3541 0.4590 0.119 Uiso 1 1 calc R . .
C9 C 0.0992(2) 0.4220(3) 0.2407(3) 0.0783(11) Uani 1 1 d . . .
H9A H 0.1209 0.4390 0.2027 0.117 Uiso 1 1 calc R . .
H9B H 0.0706 0.4867 0.2411 0.117 Uiso 1 1 calc R . .
H9C H 0.0675 0.3561 0.2168 0.117 Uiso 1 1 calc R . .
C10 C 0.1422(5) -0.1642(9) 0.3126(9) 0.073(3) Uani 0.50 1 d P . .
H10A H 0.1505 -0.1754 0.3743 0.088 Uiso 0.50 1 d PR . .
H10B H 0.1770 -0.2113 0.3040 0.088 Uiso 0.50 1 d PR . .
C11 C 0.0647(7) -0.2010(9) 0.2440(9) 0.085(3) Uani 0.50 1 d P . .
H11A H 0.0532 -0.1653 0.1862 0.102 Uiso 0.50 1 d PR . .
H11B H 0.0597 -0.2835 0.2345 0.102 Uiso 0.50 1 d PR . .
C10' C -0.1099(6) -0.1617(9) 0.2356(10) 0.073(3) Uani 0.50 1 d P . .
H10C H -0.0911 -0.1648 0.3012 0.088 Uiso 0.50 1 d PR . .
H10D H -0.1543 -0.2088 0.2067 0.088 Uiso 0.50 1 d PR . .
C11' C -0.0591(7) -0.2021(9) 0.2081(9) 0.085(3) Uani 0.50 1 d P . .
H11C H -0.0413 -0.2710 0.2452 0.102 Uiso 0.50 1 d PR . .
H11D H -0.0851 -0.2270 0.1446 0.102 Uiso 0.50 1 d PR . .
C12 C 0.02270(19) 0.0978(3) 0.4210(2) 0.0661(9) Uani 1 1 d . . .
H12A H 0.0749 0.1079 0.4655 0.079 Uiso 1 1 calc R . .
H12B H 0.0096 0.0186 0.4241 0.079 Uiso 1 1 calc R . .
C13 C -0.02321(16) 0.1757(3) 0.44499(19) 0.0485(7) Uani 1 1 d . . .
C14 C 0.00590(19) 0.2752(3) 0.4940(2) 0.0664(9) Uani 1 1 d . . .
H14 H 0.0555 0.2934 0.5146 0.080 Uiso 1 1 calc R . .
C15 C -0.0373(2) 0.3484(3) 0.5132(3) 0.0756(10) Uani 1 1 d . . .
H15 H -0.0165 0.4150 0.5467 0.091 Uiso 1 1 calc R . .
C16 C -0.1106(2) 0.3233(3) 0.4830(3) 0.0717(10) Uani 1 1 d . . .
H16 H -0.1397 0.3726 0.4960 0.086 Uiso 1 1 calc R . .
C17 C -0.14039(18) 0.2257(3) 0.4337(2) 0.0681(9) Uani 1 1 d . . .
H17 H -0.1903 0.2088 0.4121 0.082 Uiso 1 1 calc R . .
C18 C -0.09704(16) 0.1519(3) 0.4157(2) 0.0561(8) Uani 1 1 d . . .
H18 H -0.1179 0.0846 0.3832 0.067 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9443(18) . ?
Zn1 O1 1.961(2) 2 ?
Zn1 N1 1.988(2) . ?
Zn1 N2 2.039(2) . ?
Zn1 Zn1 2.8948(7) 2 ?
N1 C5 1.359(3) . ?
N1 C2 1.379(3) . ?
N2 C1 1.302(4) . ?
N2 C10 1.444(11) . ?
N2 C10' 1.529(11) 2 ?
N3 N3 0.759(18) 2 ?
N3 C11' 1.016(15) 2 ?
N3 C11' 1.474(14) . ?
N3 C11 1.50(2) . ?
N3 C11 1.578(18) 2 ?
N3 H3A 0.9000 . ?
O1 C12 1.405(4) . ?
O1 Zn1 1.961(2) 2 ?
C1 C2 1.408(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.508(4) . ?
C6 C7 1.519(4) . ?
C6 C8 1.524(4) . ?
C6 C9 1.529(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C10' 0.754(14) 2 ?
C10 C11 1.502(15) . ?
C10 C11' 1.634(15) 2 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11' 0.866(13) 2 ?
C11 C10' 0.939(13) 2 ?
C11 N3 1.578(18) 2 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9701 . ?
C10' C10 0.754(14) 2 ?
C10' C11 0.939(13) 2 ?
C10' C11' 1.417(16) . ?
C10' N2 1.529(11) 2 ?
C10' H10C 0.9701 . ?
C10' H10D 0.9701 . ?
C11' C11 0.866(13) 2 ?
C11' N3 1.016(15) 2 ?
C11' C10 1.634(15) 2 ?
C11' H11C 0.9701 . ?
C11' H11D 0.9700 . ?
C12 C13 1.502(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.376(4) . ?
C13 C18 1.380(4) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 82.39(9) . 2 ?
O1 Zn1 N1 126.05(9) . . ?
O1 Zn1 N1 123.78(9) 2 . ?
O1 Zn1 N2 127.76(10) . . ?
O1 Zn1 N2 117.36(11) 2 . ?
N1 Zn1 N2 84.53(10) . . ?
O1 Zn1 Zn1 42.39(6) . 2 ?
O1 Zn1 Zn1 41.94(5) 2 2 ?
N1 Zn1 Zn1 149.41(6) . 2 ?
N2 Zn1 Zn1 125.58(8) . 2 ?
C5 N1 C2 106.7(2) . . ?
C5 N1 Zn1 144.21(19) . . ?
C2 N1 Zn1 108.67(18) . . ?
C1 N2 C10 111.3(4) . . ?
C1 N2 C10' 126.1(4) . 2 ?
C10 N2 C10' 29.2(5) . 2 ?
C1 N2 Zn1 108.2(2) . . ?
C10 N2 Zn1 138.8(5) . . ?
C10' N2 Zn1 123.3(4) 2 . ?
N3 N3 C11' 111(3) 2 2 ?
N3 N3 C11' 39.9(17) 2 . ?
C11' N3 C11' 116.9(13) 2 . ?
N3 N3 C11 81(3) 2 . ?
C11' N3 C11 33.6(11) 2 . ?
C11' N3 C11 102.4(9) . . ?
N3 N3 C11 70(2) 2 2 ?
C11' N3 C11 125.6(8) 2 2 ?
C11' N3 C11 32.8(6) . 2 ?
C11 N3 C11 128.6(9) . 2 ?
N3 N3 H3A 171.3 2 . ?
C11' N3 H3A 73.6 2 . ?
C11' N3 H3A 131.7 . . ?
C11 N3 H3A 105.4 . . ?
C11 N3 H3A 100.8 2 . ?
C12 O1 Zn1 129.32(17) . . ?
C12 O1 Zn1 127.69(19) . 2 ?
Zn1 O1 Zn1 95.67(9) . 2 ?
N2 C1 C2 120.7(3) . . ?
N2 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 N1 110.0(3) . . ?
C3 C2 C1 132.7(3) . . ?
N1 C2 C1 117.3(2) . . ?
C2 C3 C4 106.9(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C3 C4 C5 107.2(3) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
N1 C5 C4 109.2(3) . . ?
N1 C5 C6 121.7(2) . . ?
C4 C5 C6 129.0(3) . . ?
C5 C6 C7 110.4(3) . . ?
C5 C6 C8 110.0(3) . . ?
C7 C6 C8 109.5(3) . . ?
C5 C6 C9 108.8(3) . . ?
C7 C6 C9 109.3(3) . . ?
C8 C6 C9 108.8(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10' C10 N2 81.7(15) 2 . ?
C10' C10 C11 31.0(14) 2 . ?
N2 C10 C11 104.1(8) . . ?
C10' C10 C11' 60.0(15) 2 2 ?
N2 C10 C11' 109.0(7) . 2 ?
C11 C10 C11' 31.7(6) . 2 ?
C10' C10 H10A 138.4 2 . ?
N2 C10 H10A 107.6 . . ?
C11 C10 H10A 110.1 . . ?
C11' C10 H10A 79.0 2 . ?
C10' C10 H10B 101.0 2 . ?
N2 C10 H10B 117.5 . . ?
C11 C10 H10B 108.2 . . ?
C11' C10 H10B 126.4 2 . ?
H10A C10 H10B 109.1 . . ?
C11' C11 C10' 103(2) 2 2 ?
C11' C11 C10 82.6(17) 2 . ?
C10' C11 C10 24.4(13) 2 . ?
C11' C11 N3 40.5(11) 2 . ?
C10' C11 N3 116.0(12) 2 . ?
C10 C11 N3 107.1(9) . . ?
C11' C11 N3 67.0(14) 2 2 ?
C10' C11 N3 129.4(11) 2 2 ?
C10 C11 N3 130.8(9) . 2 ?
N3 C11 N3 28.4(8) . 2 ?
C11' C11 H11A 148.6 2 . ?
C10' C11 H11A 82.4 2 . ?
C10 C11 H11A 106.8 . . ?
N3 C11 H11A 109.0 . . ?
N3 C11 H11A 85.3 2 . ?
C11' C11 H11B 94.9 2 . ?
C10' C11 H11B 123.3 2 . ?
C10 C11 H11B 113.3 . . ?
N3 C11 H11B 112.5 . . ?
N3 C11 H11B 107.2 2 . ?
H11A C11 H11B 107.9 . . ?
C10 C10' C11 125(3) 2 2 ?
C10 C10' C11' 93(2) 2 . ?
C11 C10' C11' 36.5(11) 2 . ?
C10 C10' N2 69.1(14) 2 2 ?
C11 C10' N2 139.4(11) 2 2 ?
C11' C10' N2 116.6(10) . 2 ?
C10 C10' H10C 149.7 2 . ?
C11 C10' H10C 78.3 2 . ?
C11' C10' H10C 114.2 . . ?
N2 C10' H10C 107.9 2 . ?
C10 C10' H10D 47.3 2 . ?
C11 C10' H10D 115.6 2 . ?
C11' C10' H10D 108.6 . . ?
N2 C10' H10D 101.1 2 . ?
H10C C10' H10D 107.3 . . ?
C11 C11' N3 106(2) 2 2 ?
C11 C11' C10' 40.2(12) 2 . ?
N3 C11' C10' 117.8(12) 2 . ?
C11 C11' N3 80.2(17) 2 . ?
N3 C11' N3 28.6(14) 2 . ?
C10' C11' N3 104.8(11) . . ?
C11 C11' C10 65.7(14) 2 2 ?
N3 C11' C10 130.3(10) 2 2 ?
C10' C11' C10 27.5(7) . 2 ?
N3 C11' C10 128.5(10) . 2 ?
C11 C11' H11C 66.4 2 . ?
N3 C11' H11C 106.1 2 . ?
C10' C11' H11C 100.0 . . ?
N3 C11' H11C 84.4 . . ?
C10 C11' H11C 112.8 2 . ?
C11 C11' H11D 140.0 2 . ?
N3 C11' H11D 113.6 2 . ?
C10' C11' H11D 110.9 . . ?
N3 C11' H11D 139.6 . . ?
C10 C11' H11D 83.7 2 . ?
H11C C11' H11D 106.7 . . ?
O1 C12 C13 111.7(2) . . ?
O1 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
O1 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 117.6(3) . . ?
C14 C13 C12 121.4(3) . . ?
C18 C13 C12 121.0(3) . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?

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
O1 Zn1 N1 C5 -48.7(4) . . . . ?
O1 Zn1 N1 C5 58.1(4) 2 . . . ?
N2 Zn1 N1 C5 177.5(4) . . . . ?
Zn1 Zn1 N1 C5 7.0(4) 2 . . . ?
O1 Zn1 N1 C2 140.44(18) . . . . ?
O1 Zn1 N1 C2 -112.71(19) 2 . . . ?
N2 Zn1 N1 C2 6.7(2) . . . . ?
Zn1 Zn1 N1 C2 -163.88(14) 2 . . . ?
O1 Zn1 N2 C1 -138.1(2) . . . . ?
O1 Zn1 N2 C1 119.7(2) 2 . . . ?
N1 Zn1 N2 C1 -5.7(2) . . . . ?
Zn1 Zn1 N2 C1 168.4(2) 2 . . . ?
O1 Zn1 N2 C10 25.2(9) . . . . ?
O1 Zn1 N2 C10 -77.1(8) 2 . . . ?
N1 Zn1 N2 C10 157.5(8) . . . . ?
Zn1 Zn1 N2 C10 -28.4(9) 2 . . . ?
O1 Zn1 N2 C10' 58.5(7) . . . 2 ?
O1 Zn1 N2 C10' -43.7(7) 2 . . 2 ?
N1 Zn1 N2 C10' -169.1(7) . . . 2 ?
Zn1 Zn1 N2 C10' 5.0(7) 2 . . 2 ?
O1 Zn1 O1 C12 165.9(2) 2 . . . ?
N1 Zn1 O1 C12 -67.5(3) . . . . ?
N2 Zn1 O1 C12 47.0(3) . . . . ?
Zn1 Zn1 O1 C12 151.1(3) 2 . . . ?
O1 Zn1 O1 Zn1 14.80(11) 2 . . 2 ?
N1 Zn1 O1 Zn1 141.43(9) . . . 2 ?
N2 Zn1 O1 Zn1 -104.08(14) . . . 2 ?
C10 N2 C1 C2 -164.6(7) . . . . ?
C10' N2 C1 C2 166.4(7) 2 . . . ?
Zn1 N2 C1 C2 3.6(4) . . . . ?
C5 N1 C2 C3 -1.8(3) . . . . ?
Zn1 N1 C2 C3 172.7(2) . . . . ?
C5 N1 C2 C1 178.8(3) . . . . ?
Zn1 N1 C2 C1 -6.8(3) . . . . ?
N2 C1 C2 C3 -177.2(4) . . . . ?
N2 C1 C2 N1 2.2(5) . . . . ?
N1 C2 C3 C4 1.8(4) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C2 N1 C5 C4 1.1(3) . . . . ?
Zn1 N1 C5 C4 -169.9(3) . . . . ?
C2 N1 C5 C6 -179.3(3) . . . . ?
Zn1 N1 C5 C6 9.8(5) . . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
N1 C5 C6 C7 168.8(3) . . . . ?
C4 C5 C6 C7 -11.6(5) . . . . ?
N1 C5 C6 C8 47.9(4) . . . . ?
C4 C5 C6 C8 -132.5(4) . . . . ?
N1 C5 C6 C9 -71.2(4) . . . . ?
C4 C5 C6 C9 108.3(4) . . . . ?
C1 N2 C10 C10' -126.7(16) . . . 2 ?
Zn1 N2 C10 C10' 70(2) . . . 2 ?
C1 N2 C10 C11 -148.2(7) . . . . ?
C10' N2 C10 C11 -21.5(12) 2 . . . ?
Zn1 N2 C10 C11 48.9(14) . . . . ?
C1 N2 C10 C11' 179.0(8) . . . 2 ?
C10' N2 C10 C11' -54.2(13) 2 . . 2 ?
Zn1 N2 C10 C11' 16.1(14) . . . 2 ?
C10' C10 C11 C11' -148(3) 2 . . 2 ?
N2 C10 C11 C11' -103.3(14) . . . 2 ?
N2 C10 C11 C10' 45(2) . . . 2 ?
C11' C10 C11 C10' 148(3) 2 . . 2 ?
C10' C10 C11 N3 -115(3) 2 . . . ?
N2 C10 C11 N3 -70.7(11) . . . . ?
C11' C10 C11 N3 32.6(9) 2 . . . ?
C10' C10 C11 N3 -97(3) 2 . . 2 ?
N2 C10 C11 N3 -52.5(17) . . . 2 ?
C11' C10 C11 N3 50.8(13) 2 . . 2 ?
N3 N3 C11 C11' -154(2) 2 . . 2 ?
C11' N3 C11 C11' -120(2) . . . 2 ?
C11 N3 C11 C11' -98.3(16) 2 . . 2 ?
N3 N3 C11 C10' 125.6(19) 2 . . 2 ?
C11' N3 C11 C10' -80(2) 2 . . 2 ?
C11' N3 C11 C10' 159.7(16) . . . 2 ?
C11 N3 C11 C10' -178.2(16) 2 . . 2 ?
N3 N3 C11 C10 150.2(12) 2 . . . ?
C11' N3 C11 C10 -55.3(17) 2 . . . ?
C11' N3 C11 C10 -175.8(10) . . . . ?
C11 N3 C11 C10 -153.6(9) 2 . . . ?
C11' N3 C11 N3 154(2) 2 . . 2 ?
C11' N3 C11 N3 34.0(8) . . . 2 ?
C11 N3 C11 N3 56.2(9) 2 . . 2 ?
C10 C10' C11' C11 -154(3) 2 . . 2 ?
N2 C10' C11' C11 138.6(19) 2 . . 2 ?
C10 C10' C11' N3 124.8(19) 2 . . 2 ?
C11 C10' C11' N3 -82(2) 2 . . 2 ?
N2 C10' C11' N3 57.0(18) 2 . . 2 ?
C10 C10' C11' N3 152.4(15) 2 . . . ?
C11 C10' C11' N3 -54.1(17) 2 . . . ?
N2 C10' C11' N3 84.5(12) 2 . . . ?
C11 C10' C11' C10 154(3) 2 . . 2 ?
N2 C10' C11' C10 -67.8(16) 2 . . 2 ?
N3 N3 C11' C11 -153(3) 2 . . 2 ?
C11' N3 C11' C11 114.6(18) 2 . . 2 ?
C11 N3 C11' C11 147.0(15) . . . 2 ?
C11' N3 C11' N3 -92(3) 2 . . 2 ?
C11 N3 C11' N3 -60(2) . . . 2 ?
C11 N3 C11' N3 153(3) 2 . . 2 ?
N3 N3 C11' C10' -121(2) 2 . . . ?
C11' N3 C11' C10' 146.6(16) 2 . . . ?
C11 N3 C11' C10' 179.0(11) . . . . ?
C11 N3 C11' C10' 32.0(9) 2 . . . ?
N3 N3 C11' C10 -106(3) 2 . . 2 ?
C11' N3 C11' C10 162.5(17) 2 . . 2 ?
C11 N3 C11' C10 -165.1(13) . . . 2 ?
C11 N3 C11' C10 47.9(11) 2 . . 2 ?
Zn1 O1 C12 C13 151.6(2) . . . . ?
Zn1 O1 C12 C13 -65.9(4) 2 . . . ?
O1 C12 C13 C14 -95.4(4) . . . . ?
O1 C12 C13 C18 82.3(4) . . . . ?
C18 C13 C14 C15 0.0(5) . . . . ?
C12 C13 C14 C15 177.8(3) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C16 C17 C18 C13 -1.5(5) . . . . ?
C14 C13 C18 C17 0.9(5) . . . . ?
C12 C13 C18 C17 -176.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 986142'
#######################################################################
#
#                 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_120403a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H74 Al4 N10 O4'
_chemical_formula_weight         1107.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.4671(9)
_cell_length_b                   16.0827(17)
_cell_length_c                   19.672(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2995.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3655
_cell_measurement_theta_min      2.703
_cell_measurement_theta_max      26.321

_exptl_crystal_description       ?
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15873
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5272
_reflns_number_gt                3391
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0247P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(17)
_refine_ls_number_reflns         5272
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.58960(9) 0.09046(6) 0.31691(4) 0.0477(2) Uani 1 1 d . . .
Al2 Al 0.61182(10) 0.08487(7) 0.17132(4) 0.0569(3) Uani 1 1 d . . .
N1 N 0.4802(3) 0.15844(16) 0.38054(11) 0.0490(7) Uani 1 1 d . . .
N2 N 0.4467(2) 0.00268(16) 0.31873(13) 0.0539(6) Uani 1 1 d . . .
N3 N 0.7291(2) 0.18530(16) 0.33329(11) 0.0503(7) Uani 1 1 d . . .
N4 N 0.9699(3) 0.0620(2) 0.35493(13) 0.0754(9) Uani 1 1 d . . .
H4 H 0.9027 0.0484 0.3245 0.090 Uiso 1 1 d R . .
N5 N 0.6674(3) 0.02343(18) 0.39716(11) 0.0566(7) Uani 1 1 d . . .
O1 O 0.69785(18) 0.04122(12) 0.24618(8) 0.0493(5) Uani 1 1 d . . .
O2 O 0.51656(19) 0.14323(12) 0.23623(9) 0.0514(5) Uani 1 1 d . . .
C1 C 0.3527(3) 0.1556(2) 0.41109(14) 0.0575(9) Uani 1 1 d . . .
H1 H 0.2879 0.1125 0.4067 0.069 Uiso 1 1 calc R . .
C2 C 0.3324(4) 0.2275(2) 0.45042(15) 0.0693(10) Uani 1 1 d . . .
H2 H 0.2533 0.2407 0.4763 0.083 Uiso 1 1 calc R . .
C3 C 0.4536(4) 0.2747(2) 0.44305(15) 0.0682(10) Uani 1 1 d . . .
H3 H 0.4719 0.3256 0.4637 0.082 Uiso 1 1 calc R . .
C4 C 0.5426(3) 0.2323(2) 0.39929(14) 0.0522(8) Uani 1 1 d . . .
C5 C 0.6783(3) 0.2433(2) 0.37135(14) 0.0568(9) Uani 1 1 d . . .
H5 H 0.7301 0.2913 0.3801 0.068 Uiso 1 1 calc R . .
C6 C 0.3238(3) -0.0168(2) 0.28866(17) 0.0673(10) Uani 1 1 d . . .
H6 H 0.2885 0.0094 0.2501 0.081 Uiso 1 1 calc R . .
C7 C 0.2566(4) -0.0806(3) 0.3223(2) 0.0919(12) Uani 1 1 d . . .
H7 H 0.1712 -0.1054 0.3106 0.110 Uiso 1 1 calc R . .
C8 C 0.3415(5) -0.1004(2) 0.3768(2) 0.0994(14) Uani 1 1 d . . .
H8 H 0.3237 -0.1406 0.4097 0.119 Uiso 1 1 calc R . .
C9 C 0.4601(4) -0.0482(2) 0.37321(18) 0.0680(10) Uani 1 1 d . . .
C10 C 0.5812(4) -0.0341(2) 0.41423(17) 0.0716(10) Uani 1 1 d . . .
H10 H 0.5974 -0.0662 0.4528 0.086 Uiso 1 1 calc R . .
C11 C 0.8755(3) 0.1958(2) 0.30835(15) 0.0650(10) Uani 1 1 d . . .
H11A H 0.8975 0.2547 0.3062 0.078 Uiso 1 1 calc R . .
H11B H 0.8824 0.1735 0.2627 0.078 Uiso 1 1 calc R . .
C12 C 0.9830(3) 0.1527(3) 0.35360(16) 0.0769(12) Uani 1 1 d . . .
H12A H 1.0771 0.1671 0.3380 0.092 Uiso 1 1 calc R . .
H12B H 0.9728 0.1736 0.3996 0.092 Uiso 1 1 calc R . .
C13 C 0.9304(3) 0.0245(2) 0.41912(16) 0.0787(11) Uani 1 1 d . . .
H13A H 0.9974 0.0422 0.4535 0.094 Uiso 1 1 calc R . .
H13B H 0.9385 -0.0354 0.4148 0.094 Uiso 1 1 calc R . .
C14 C 0.7818(3) 0.0451(2) 0.44395(14) 0.0682(10) Uani 1 1 d . . .
H14A H 0.7659 0.0163 0.4866 0.082 Uiso 1 1 calc R . .
H14B H 0.7769 0.1043 0.4531 0.082 Uiso 1 1 calc R . .
C15 C 0.7602(3) -0.04125(19) 0.24568(15) 0.0598(8) Uani 1 1 d . . .
H15A H 0.6865 -0.0825 0.2396 0.072 Uiso 1 1 calc R . .
H15B H 0.8058 -0.0517 0.2890 0.072 Uiso 1 1 calc R . .
C16 C 0.8677(3) -0.0492(2) 0.18887(15) 0.0570(9) Uani 1 1 d . . .
C17 C 0.9797(3) 0.0049(3) 0.18375(17) 0.0781(11) Uani 1 1 d . . .
H17 H 0.9908 0.0454 0.2171 0.094 Uiso 1 1 calc R . .
C18 C 1.0764(4) 0.0017(3) 0.13130(17) 0.0858(12) Uani 1 1 d . . .
H18 H 1.1493 0.0402 0.1285 0.103 Uiso 1 1 calc R . .
C19 C 1.0622(4) -0.0605(3) 0.08279(18) 0.0853(13) Uani 1 1 d . . .
H19 H 1.1273 -0.0652 0.0476 0.102 Uiso 1 1 calc R . .
C20 C 0.9526(4) -0.1144(3) 0.08720(16) 0.0827(13) Uani 1 1 d . . .
H20 H 0.9428 -0.1558 0.0545 0.099 Uiso 1 1 calc R . .
C21 C 0.8544(3) -0.1090(2) 0.13952(15) 0.0669(10) Uani 1 1 d . . .
H21 H 0.7793 -0.1462 0.1411 0.080 Uiso 1 1 calc R . .
C22 C 0.4603(3) 0.2258(2) 0.23034(15) 0.0666(9) Uani 1 1 d . . .
H22A H 0.5359 0.2637 0.2181 0.080 Uiso 1 1 calc R . .
H22B H 0.4234 0.2431 0.2741 0.080 Uiso 1 1 calc R . .
C23 C 0.3457(3) 0.2317(2) 0.17840(16) 0.0602(8) Uani 1 1 d . . .
C24 C 0.3703(4) 0.2323(3) 0.10929(18) 0.1047(15) Uani 1 1 d . . .
H24 H 0.4629 0.2285 0.0939 0.126 Uiso 1 1 calc R . .
C25 C 0.2630(6) 0.2383(4) 0.0620(2) 0.130(2) Uani 1 1 d . . .
H25 H 0.2840 0.2358 0.0158 0.156 Uiso 1 1 calc R . .
C26 C 0.1317(6) 0.2475(3) 0.0818(3) 0.1200(18) Uani 1 1 d . . .
H26 H 0.0600 0.2517 0.0496 0.144 Uiso 1 1 calc R . .
C27 C 0.1006(4) 0.2507(3) 0.1470(3) 0.1249(17) Uani 1 1 d . . .
H27 H 0.0076 0.2594 0.1605 0.150 Uiso 1 1 calc R . .
C28 C 0.2079(4) 0.2411(3) 0.1972(2) 0.1006(14) Uani 1 1 d . . .
H28 H 0.1839 0.2412 0.2430 0.121 Uiso 1 1 calc R . .
C29 C 0.5005(3) 0.0023(2) 0.12134(15) 0.0824(12) Uani 1 1 d . . .
H29A H 0.5598 -0.0253 0.0888 0.124 Uiso 1 1 calc R . .
H29B H 0.4243 0.0296 0.0981 0.124 Uiso 1 1 calc R . .
H29C H 0.4627 -0.0377 0.1526 0.124 Uiso 1 1 calc R . .
C30 C 0.7336(4) 0.1555(2) 0.11550(16) 0.0830(12) Uani 1 1 d . . .
H30A H 0.7576 0.2048 0.1404 0.124 Uiso 1 1 calc R . .
H30B H 0.6847 0.1706 0.0746 0.124 Uiso 1 1 calc R . .
H30C H 0.8183 0.1257 0.1041 0.124 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.9009(19) . ?
Al1 O2 1.928(2) . ?
Al1 N2 1.956(3) . ?
Al1 N1 1.958(2) . ?
Al1 N3 2.043(3) . ?
Al1 N5 2.049(3) . ?
Al1 Al2 2.8732(11) . ?
Al2 O1 1.823(2) . ?
Al2 O2 1.823(2) . ?
Al2 C30 1.956(3) . ?
Al2 C29 1.960(3) . ?
N1 C1 1.349(3) . ?
N1 C4 1.378(4) . ?
N2 C6 1.343(3) . ?
N2 C9 1.354(4) . ?
N3 C5 1.289(3) . ?
N3 C11 1.480(3) . ?
N4 C13 1.448(4) . ?
N4 C12 1.464(4) . ?
N4 H4 0.9000 . ?
N5 C10 1.280(4) . ?
N5 C14 1.463(4) . ?
O1 C15 1.452(3) . ?
O2 C22 1.436(3) . ?
C1 C2 1.404(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.419(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.520(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.517(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.373(4) . ?
C16 C17 1.375(4) . ?
C17 C18 1.380(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.354(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.493(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.364(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.311(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.318(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.424(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 76.95(8) . . ?
O1 Al1 N2 94.91(9) . . ?
O2 Al1 N2 94.86(10) . . ?
O1 Al1 N1 170.27(10) . . ?
O2 Al1 N1 95.21(9) . . ?
N2 Al1 N1 91.47(11) . . ?
O1 Al1 N3 94.47(9) . . ?
O2 Al1 N3 91.89(9) . . ?
N2 Al1 N3 169.48(11) . . ?
N1 Al1 N3 79.87(11) . . ?
O1 Al1 N5 98.68(9) . . ?
O2 Al1 N5 174.22(10) . . ?
N2 Al1 N5 81.65(12) . . ?
N1 Al1 N5 89.51(10) . . ?
N3 Al1 N5 92.23(11) . . ?
O1 Al1 Al2 38.54(6) . . ?
O2 Al1 Al2 38.69(6) . . ?
N2 Al1 Al2 92.65(8) . . ?
N1 Al1 Al2 133.90(8) . . ?
N3 Al1 Al2 97.66(7) . . ?
N5 Al1 Al2 136.49(8) . . ?
O1 Al2 O2 81.57(8) . . ?
O1 Al2 C30 114.43(13) . . ?
O2 Al2 C30 112.70(14) . . ?
O1 Al2 C29 112.62(13) . . ?
O2 Al2 C29 115.72(12) . . ?
C30 Al2 C29 115.40(15) . . ?
O1 Al2 Al1 40.51(6) . . ?
O2 Al2 Al1 41.37(6) . . ?
C30 Al2 Al1 125.78(12) . . ?
C29 Al2 Al1 118.81(11) . . ?
C1 N1 C4 107.0(3) . . ?
C1 N1 Al1 137.7(2) . . ?
C4 N1 Al1 115.2(2) . . ?
C6 N2 C9 106.8(3) . . ?
C6 N2 Al1 139.5(3) . . ?
C9 N2 Al1 112.7(2) . . ?
C5 N3 C11 117.3(3) . . ?
C5 N3 Al1 113.0(2) . . ?
C11 N3 Al1 129.7(2) . . ?
C13 N4 C12 116.9(3) . . ?
C13 N4 H4 107.2 . . ?
C12 N4 H4 106.9 . . ?
C10 N5 C14 118.7(3) . . ?
C10 N5 Al1 110.7(2) . . ?
C14 N5 Al1 128.7(2) . . ?
C15 O1 Al2 121.86(17) . . ?
C15 O1 Al1 127.20(17) . . ?
Al2 O1 Al1 100.95(9) . . ?
C22 O2 Al2 127.09(18) . . ?
C22 O2 Al1 127.35(16) . . ?
Al2 O2 Al1 99.94(10) . . ?
N1 C1 C2 109.9(3) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C3 109.3(3) . . ?
N1 C4 C5 113.3(3) . . ?
C3 C4 C5 137.4(4) . . ?
N3 C5 C4 118.4(3) . . ?
N3 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N2 C6 C7 111.3(3) . . ?
N2 C6 H6 124.4 . . ?
C7 C6 H6 124.4 . . ?
C6 C7 C8 106.0(4) . . ?
C6 C7 H7 127.0 . . ?
C8 C7 H7 127.0 . . ?
C7 C8 C9 106.8(4) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 109.0(3) . . ?
N2 C9 C10 115.5(3) . . ?
C8 C9 C10 135.4(4) . . ?
N5 C10 C9 118.8(3) . . ?
N5 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N3 C11 C12 112.4(3) . . ?
N3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C11 114.1(3) . . ?
N4 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
N4 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N4 C13 C14 115.3(3) . . ?
N4 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N4 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N5 C14 C13 115.4(2) . . ?
N5 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
N5 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
O1 C15 C16 110.7(2) . . ?
O1 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C21 C16 C17 117.5(3) . . ?
C21 C16 C15 121.2(3) . . ?
C17 C16 C15 121.2(3) . . ?
C16 C17 C18 122.8(3) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C19 118.5(4) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.3(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 120.4(3) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
O2 C22 C23 112.5(3) . . ?
O2 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
O2 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C28 C23 C24 115.3(3) . . ?
C28 C23 C22 121.1(3) . . ?
C24 C23 C22 123.5(3) . . ?
C23 C24 C25 122.8(4) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 120.5(4) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
Al2 C29 H29A 109.5 . . ?
Al2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Al2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al2 C30 H30A 109.5 . . ?
Al2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Al2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O2 Al1 Al2 O1 170.99(14) . . . . ?
N2 Al1 Al2 O1 -94.55(12) . . . . ?
N1 Al1 Al2 O1 170.85(16) . . . . ?
N3 Al1 Al2 O1 87.56(12) . . . . ?
N5 Al1 Al2 O1 -13.89(16) . . . . ?
O1 Al1 Al2 O2 -170.99(14) . . . . ?
N2 Al1 Al2 O2 94.46(12) . . . . ?
N1 Al1 Al2 O2 -0.13(16) . . . . ?
N3 Al1 Al2 O2 -83.43(12) . . . . ?
N5 Al1 Al2 O2 175.12(17) . . . . ?
O1 Al1 Al2 C30 -86.64(17) . . . . ?
O2 Al1 Al2 C30 84.35(16) . . . . ?
N2 Al1 Al2 C30 178.81(16) . . . . ?
N1 Al1 Al2 C30 84.22(18) . . . . ?
N3 Al1 Al2 C30 0.93(16) . . . . ?
N5 Al1 Al2 C30 -100.53(19) . . . . ?
O1 Al1 Al2 C29 91.84(15) . . . . ?
O2 Al1 Al2 C29 -97.17(16) . . . . ?
N2 Al1 Al2 C29 -2.71(15) . . . . ?
N1 Al1 Al2 C29 -97.31(18) . . . . ?
N3 Al1 Al2 C29 179.40(14) . . . . ?
N5 Al1 Al2 C29 77.95(18) . . . . ?
O1 Al1 N1 C1 125.4(6) . . . . ?
O2 Al1 N1 C1 89.4(3) . . . . ?
N2 Al1 N1 C1 -5.6(3) . . . . ?
N3 Al1 N1 C1 -179.6(3) . . . . ?
N5 Al1 N1 C1 -87.2(3) . . . . ?
Al2 Al1 N1 C1 89.5(3) . . . . ?
O1 Al1 N1 C4 -51.2(7) . . . . ?
O2 Al1 N1 C4 -87.2(2) . . . . ?
N2 Al1 N1 C4 177.8(2) . . . . ?
N3 Al1 N1 C4 3.82(19) . . . . ?
N5 Al1 N1 C4 96.2(2) . . . . ?
Al2 Al1 N1 C4 -87.1(2) . . . . ?
O1 Al1 N2 C6 -88.5(3) . . . . ?
O2 Al1 N2 C6 -11.2(3) . . . . ?
N1 Al1 N2 C6 84.2(3) . . . . ?
N3 Al1 N2 C6 118.5(6) . . . . ?
N5 Al1 N2 C6 173.5(3) . . . . ?
Al2 Al1 N2 C6 -49.9(3) . . . . ?
O1 Al1 N2 C9 105.4(2) . . . . ?
O2 Al1 N2 C9 -177.3(2) . . . . ?
N1 Al1 N2 C9 -82.0(2) . . . . ?
N3 Al1 N2 C9 -47.6(7) . . . . ?
N5 Al1 N2 C9 7.3(2) . . . . ?
Al2 Al1 N2 C9 144.0(2) . . . . ?
O1 Al1 N3 C5 167.9(2) . . . . ?
O2 Al1 N3 C5 90.8(2) . . . . ?
N2 Al1 N3 C5 -39.1(7) . . . . ?
N1 Al1 N3 C5 -4.2(2) . . . . ?
N5 Al1 N3 C5 -93.3(2) . . . . ?
Al2 Al1 N3 C5 129.22(19) . . . . ?
O1 Al1 N3 C11 -12.3(3) . . . . ?
O2 Al1 N3 C11 -89.4(2) . . . . ?
N2 Al1 N3 C11 140.7(6) . . . . ?
N1 Al1 N3 C11 175.7(3) . . . . ?
N5 Al1 N3 C11 86.6(2) . . . . ?
Al2 Al1 N3 C11 -51.0(2) . . . . ?
O1 Al1 N5 C10 -101.3(2) . . . . ?
O2 Al1 N5 C10 -60.7(11) . . . . ?
N2 Al1 N5 C10 -7.6(2) . . . . ?
N1 Al1 N5 C10 84.0(2) . . . . ?
N3 Al1 N5 C10 163.8(2) . . . . ?
Al2 Al1 N5 C10 -92.6(2) . . . . ?
O1 Al1 N5 C14 94.9(2) . . . . ?
O2 Al1 N5 C14 135.5(10) . . . . ?
N2 Al1 N5 C14 -171.3(2) . . . . ?
N1 Al1 N5 C14 -79.8(2) . . . . ?
N3 Al1 N5 C14 0.1(3) . . . . ?
Al2 Al1 N5 C14 103.6(2) . . . . ?
O2 Al2 O1 C15 153.72(19) . . . . ?
C30 Al2 O1 C15 -95.1(2) . . . . ?
C29 Al2 O1 C15 39.3(2) . . . . ?
Al1 Al2 O1 C15 147.7(2) . . . . ?
O2 Al2 O1 Al1 6.01(10) . . . . ?
C30 Al2 O1 Al1 117.18(14) . . . . ?
C29 Al2 O1 Al1 -108.42(13) . . . . ?
O2 Al1 O1 C15 -151.0(2) . . . . ?
N2 Al1 O1 C15 -57.2(2) . . . . ?
N1 Al1 O1 C15 172.1(6) . . . . ?
N3 Al1 O1 C15 118.0(2) . . . . ?
N5 Al1 O1 C15 25.1(2) . . . . ?
Al2 Al1 O1 C15 -145.3(2) . . . . ?
O2 Al1 O1 Al2 -5.77(9) . . . . ?
N2 Al1 O1 Al2 88.09(11) . . . . ?
N1 Al1 O1 Al2 -42.6(6) . . . . ?
N3 Al1 O1 Al2 -96.68(10) . . . . ?
N5 Al1 O1 Al2 170.37(11) . . . . ?
O1 Al2 O2 C22 148.8(2) . . . . ?
C30 Al2 O2 C22 35.8(3) . . . . ?
C29 Al2 O2 C22 -100.0(2) . . . . ?
Al1 Al2 O2 C22 154.8(3) . . . . ?
O1 Al2 O2 Al1 -5.90(9) . . . . ?
C30 Al2 O2 Al1 -118.93(13) . . . . ?
C29 Al2 O2 Al1 105.21(14) . . . . ?
O1 Al1 O2 C22 -148.9(2) . . . . ?
N2 Al1 O2 C22 117.2(2) . . . . ?
N1 Al1 O2 C22 25.2(2) . . . . ?
N3 Al1 O2 C22 -54.8(2) . . . . ?
N5 Al1 O2 C22 169.8(10) . . . . ?
Al2 Al1 O2 C22 -154.7(3) . . . . ?
O1 Al1 O2 Al2 5.75(9) . . . . ?
N2 Al1 O2 Al2 -88.18(11) . . . . ?
N1 Al1 O2 Al2 179.90(11) . . . . ?
N3 Al1 O2 Al2 99.90(11) . . . . ?
N5 Al1 O2 Al2 -35.5(11) . . . . ?
C4 N1 C1 C2 -0.6(3) . . . . ?
Al1 N1 C1 C2 -177.4(2) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 N1 C4 C3 1.3(3) . . . . ?
Al1 N1 C4 C3 178.88(19) . . . . ?
C1 N1 C4 C5 179.4(2) . . . . ?
Al1 N1 C4 C5 -3.0(3) . . . . ?
C2 C3 C4 N1 -1.4(4) . . . . ?
C2 C3 C4 C5 -178.9(3) . . . . ?
C11 N3 C5 C4 -176.0(3) . . . . ?
Al1 N3 C5 C4 3.8(3) . . . . ?
N1 C4 C5 N3 -0.7(4) . . . . ?
C3 C4 C5 N3 176.7(3) . . . . ?
C9 N2 C6 C7 -0.7(4) . . . . ?
Al1 N2 C6 C7 -167.3(3) . . . . ?
N2 C6 C7 C8 1.2(4) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C6 N2 C9 C8 -0.2(4) . . . . ?
Al1 N2 C9 C8 170.5(2) . . . . ?
C6 N2 C9 C10 -176.8(3) . . . . ?
Al1 N2 C9 C10 -6.1(4) . . . . ?
C7 C8 C9 N2 0.9(4) . . . . ?
C7 C8 C9 C10 176.5(4) . . . . ?
C14 N5 C10 C9 172.1(3) . . . . ?
Al1 N5 C10 C9 6.5(4) . . . . ?
N2 C9 C10 N5 -0.5(5) . . . . ?
C8 C9 C10 N5 -176.0(4) . . . . ?
C5 N3 C11 C12 94.6(3) . . . . ?
Al1 N3 C11 C12 -85.2(3) . . . . ?
C13 N4 C12 C11 -114.9(3) . . . . ?
N3 C11 C12 N4 65.1(4) . . . . ?
C12 N4 C13 C14 66.2(4) . . . . ?
C10 N5 C14 C13 113.0(4) . . . . ?
Al1 N5 C14 C13 -84.3(3) . . . . ?
N4 C13 C14 N5 57.3(4) . . . . ?
Al2 O1 C15 C16 55.5(3) . . . . ?
Al1 O1 C15 C16 -165.69(17) . . . . ?
O1 C15 C16 C21 -122.1(3) . . . . ?
O1 C15 C16 C17 56.0(4) . . . . ?
C21 C16 C17 C18 0.7(5) . . . . ?
C15 C16 C17 C18 -177.4(3) . . . . ?
C16 C17 C18 C19 -2.0(5) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C17 C16 C21 C20 0.8(4) . . . . ?
C15 C16 C21 C20 178.9(3) . . . . ?
C19 C20 C21 C16 -0.9(5) . . . . ?
Al2 O2 C22 C23 64.4(3) . . . . ?
Al1 O2 C22 C23 -147.5(2) . . . . ?
O2 C22 C23 C28 107.5(4) . . . . ?
O2 C22 C23 C24 -75.9(5) . . . . ?
C28 C23 C24 C25 -2.7(7) . . . . ?
C22 C23 C24 C25 -179.6(4) . . . . ?
C23 C24 C25 C26 3.1(9) . . . . ?
C24 C25 C26 C27 -0.3(10) . . . . ?
C25 C26 C27 C28 -2.5(10) . . . . ?
C24 C23 C28 C27 -0.1(6) . . . . ?
C22 C23 C28 C27 176.9(4) . . . . ?
C26 C27 C28 C23 2.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.033
_database_code_depnum_ccdc_archive 'CCDC 986143'
