Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_VG0187 

_database_code_CSD	182915


_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Gibson, Vernon'
'Dove, Andrew P.'
'Marshall, Edward L.'
'White, Andrew J. P.'
'Williams, David J.'


_publ_contact_author_name     	'Prof Vernon Gibson'  
_publ_contact_author_address 
;
Chemistry
Imperial College
Exhibition Road
London
SW7 2AY
UNITED KINGDOM
;

_publ_contact_author_email       'V.GIBSON@IC.AC.UK'

_publ_section_title		
;
A well-defined magnesium-enolate initiator for the living and highly
syndioselective polymerisation of methylmethacrylate
;


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C87 H124 N4 O2 Mg2'
_chemical_formula_weight          1306.52 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'O'  'O'   0.0492   0.0322 
'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' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 

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

_cell_length_a                    20.803(2) 
_cell_length_b                    15.4968(7) 
_cell_length_c                    26.7677(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  111.481(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      8030.2(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     27 
_cell_measurement_theta_min       10.72 
_cell_measurement_theta_max       23.99 

_exptl_crystal_description        prisms 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.60 
_exptl_crystal_size_mid           0.50 
_exptl_crystal_size_min           0.32 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.081 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2856 
_exptl_absorpt_coefficient_mu     0.619 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       183(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             12278 
_diffrn_reflns_av_R_equivalents   0.0949 
_diffrn_reflns_av_sigmaI/netI     0.0395 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          2.28 
_diffrn_reflns_theta_max          59.99 
_reflns_number_total              11880 
_reflns_number_observed           9227 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 752 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+2.3288P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00075(7) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          11128 
_refine_ls_number_parameters      901 
_refine_ls_number_restraints      115 
_refine_ls_R_factor_all           0.0790 
_refine_ls_R_factor_obs           0.0596 
_refine_ls_wR_factor_all          0.1686 
_refine_ls_wR_factor_obs          0.1513 
_refine_ls_goodness_of_fit_all    1.027 
_refine_ls_goodness_of_fit_obs    1.072 
_refine_ls_restrained_S_all       1.041 
_refine_ls_restrained_S_obs       1.069 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Mg Mg 0.38000(4) 0.76351(5) 0.31710(3) 0.0241(2) Uani 1 d . . 
Mg' Mg 0.13227(4) 0.75991(5) 0.22713(3) 0.0242(2) Uani 1 d . . 
C1 C 0.53190(13) 0.7674(2) 0.34256(10) 0.0307(5) Uani 1 d . . 
N1 N 0.47443(10) 0.72168(13) 0.31731(8) 0.0270(4) Uani 1 d . . 
C2 C 0.53556(13) 0.8373(2) 0.37677(10) 0.0314(6) Uani 1 d . . 
H2A H 0.57536(13) 0.8726(2) 0.38447(10) 0.038 Uiso 1 calc R . 
C3 C 0.49018(13) 0.8630(2) 0.40118(10) 0.0300(5) Uani 1 d . . 
N3 N 0.42529(10) 0.83457(13) 0.38745(8) 0.0277(4) Uani 1 d . . 
C4 C 0.59919(14) 0.7443(2) 0.33587(13) 0.0429(7) Uani 1 d . . 
H4A H 0.63789(14) 0.7706(2) 0.36493(13) 0.064 Uiso 1 d R . 
H4B H 0.59836(14) 0.7659(2) 0.30124(13) 0.064 Uiso 1 d R . 
H4C H 0.60476(14) 0.6814(2) 0.33714(13) 0.064 Uiso 1 d R . 
C5 C 0.52152(15) 0.9244(2) 0.44803(12) 0.0427(7) Uani 1 d . . 
H5A H 0.54614(15) 0.9706(2) 0.43755(12) 0.064 Uiso 1 d R . 
H5B H 0.55391(15) 0.8928(2) 0.47864(12) 0.064 Uiso 1 d R . 
H5C H 0.48474(15) 0.9493(2) 0.45816(12) 0.064 Uiso 1 d R . 
C6 C 0.48168(12) 0.6441(2) 0.29007(10) 0.0287(5) Uani 1 d . . 
C7 C 0.48553(13) 0.6475(2) 0.23880(11) 0.0325(6) Uani 1 d . . 
C8 C 0.4911(2) 0.5700(2) 0.21431(13) 0.0427(7) Uani 1 d . . 
H8A H 0.4928(2) 0.5710(2) 0.17931(13) 0.051 Uiso 1 calc R . 
C9 C 0.4944(2) 0.4918(2) 0.23992(14) 0.0509(8) Uani 1 d . . 
H9A H 0.4989(2) 0.4397(2) 0.22278(14) 0.061 Uiso 1 calc R . 
C10 C 0.4910(2) 0.4895(2) 0.29033(14) 0.0485(8) Uani 1 d . . 
H10A H 0.4937(2) 0.4355(2) 0.30776(14) 0.058 Uiso 1 calc R . 
C11 C 0.48384(14) 0.5644(2) 0.31627(12) 0.0370(6) Uani 1 d . . 
C12 C 0.48344(15) 0.7319(2) 0.20950(11) 0.0361(6) Uani 1 d . . 
H12A H 0.49194(15) 0.7797(2) 0.23624(11) 0.043 Uiso 1 calc R . 
C13 C 0.4130(2) 0.7464(3) 0.16633(14) 0.0554(8) Uani 1 d . . 
H13A H 0.4130(2) 0.8012(3) 0.14803(14) 0.083 Uiso 1 calc R . 
H13B H 0.3780(2) 0.7483(3) 0.18275(14) 0.083 Uiso 1 calc R . 
H13C H 0.4025(2) 0.6991(3) 0.14028(14) 0.083 Uiso 1 calc R . 
C14 C 0.5396(2) 0.7363(2) 0.1857(2) 0.0539(8) Uani 1 d . . 
H14A H 0.5848(2) 0.7268(2) 0.2142(2) 0.081 Uiso 1 calc R . 
H14B H 0.5388(2) 0.7933(2) 0.1696(2) 0.081 Uiso 1 calc R . 
H14C H 0.5313(2) 0.6917(2) 0.1581(2) 0.081 Uiso 1 calc R . 
C15 C 0.4807(2) 0.5606(2) 0.37201(12) 0.0402(6) Uani 1 d . . 
H15A H 0.4542(2) 0.6123(2) 0.37596(12) 0.048 Uiso 1 calc R . 
C16 C 0.4437(2) 0.4812(2) 0.38170(14) 0.0523(8) Uani 1 d . . 
H16A H 0.4436(2) 0.4829(2) 0.41827(14) 0.079 Uiso 1 calc R . 
H16B H 0.4677(2) 0.4290(2) 0.37719(14) 0.079 Uiso 1 calc R . 
H16C H 0.3960(2) 0.4804(2) 0.35587(14) 0.079 Uiso 1 calc R . 
C17 C 0.5531(2) 0.5671(3) 0.41513(14) 0.0583(9) Uani 1 d . . 
H17A H 0.5499(2) 0.5645(3) 0.45073(14) 0.087 Uiso 1 calc R . 
H17B H 0.5743(2) 0.6219(3) 0.41119(14) 0.087 Uiso 1 calc R . 
H17C H 0.5814(2) 0.5191(3) 0.41110(14) 0.087 Uiso 1 calc R . 
C18 C 0.39131(13) 0.8563(2) 0.42393(10) 0.0292(5) Uani 1 d . . 
C19 C 0.40241(14) 0.8036(2) 0.46953(10) 0.0365(6) Uani 1 d . . 
C20 C 0.3743(2) 0.8296(2) 0.50690(11) 0.0442(7) Uani 1 d . . 
H20A H 0.3821(2) 0.7956(2) 0.53812(11) 0.053 Uiso 1 calc R . 
C21 C 0.3353(2) 0.9040(2) 0.49946(12) 0.0444(7) Uani 1 d . . 
H21A H 0.3176(2) 0.9217(2) 0.52588(12) 0.053 Uiso 1 calc R . 
C22 C 0.32215(15) 0.9524(2) 0.45347(12) 0.0392(6) Uani 1 d . . 
H22A H 0.29402(15) 1.0024(2) 0.44812(12) 0.047 Uiso 1 calc R . 
C23 C 0.34900(13) 0.9297(2) 0.41483(11) 0.0321(6) Uani 1 d . . 
C24 C 0.4445(2) 0.7212(2) 0.47921(12) 0.0458(7) Uani 1 d . . 
H24A H 0.4548(2) 0.7092(2) 0.44617(12) 0.055 Uiso 1 calc R . 
C25 C 0.4050(2) 0.6445(2) 0.48848(14) 0.0592(9) Uani 1 d . . 
H25A H 0.4339(2) 0.5927(2) 0.49456(14) 0.089 Uiso 1 calc R . 
H25B H 0.3628(2) 0.6360(2) 0.45689(14) 0.089 Uiso 1 calc R . 
H25C H 0.3929(2) 0.6554(2) 0.51999(14) 0.089 Uiso 1 calc R . 
C26 C 0.5136(2) 0.7301(3) 0.5261(2) 0.0744(12) Uani 1 d . . 
H26A H 0.5389(2) 0.7798(3) 0.5199(2) 0.112 Uiso 1 calc R . 
H26B H 0.5410(2) 0.6776(3) 0.5290(2) 0.112 Uiso 1 calc R . 
H26C H 0.5053(2) 0.7388(3) 0.5595(2) 0.112 Uiso 1 calc R . 
C27 C 0.33426(14) 0.9847(2) 0.36487(11) 0.0363(6) Uani 1 d . . 
H27A H 0.33804(14) 0.9463(2) 0.33604(11) 0.044 Uiso 1 calc R . 
C28 C 0.3860(2) 1.0576(3) 0.3728(2) 0.0676(11) Uani 1 d . . 
H28A H 0.3741(2) 1.0908(3) 0.3395(2) 0.101 Uiso 1 calc R . 
H28B H 0.4325(2) 1.0335(3) 0.3823(2) 0.101 Uiso 1 calc R . 
H28C H 0.3847(2) 1.0955(3) 0.4017(2) 0.101 Uiso 1 calc R . 
C29 C 0.2617(2) 1.0223(2) 0.34442(12) 0.0439(7) Uani 1 d . . 
H29A H 0.2548(2) 1.0570(2) 0.31229(12) 0.066 Uiso 1 calc R . 
H29B H 0.2557(2) 1.0587(2) 0.37231(12) 0.066 Uiso 1 calc R . 
H29C H 0.2278(2) 0.9753(2) 0.33548(12) 0.066 Uiso 1 calc R . 
C30 C 0.26709(12) 0.85719(15) 0.22193(9) 0.0255(5) Uani 1 d . . 
O30 O 0.32286(9) 0.81861(12) 0.25233(7) 0.0328(4) Uani 1 d . . 
C31 C 0.21038(13) 0.8706(2) 0.23518(10) 0.0293(5) Uani 1 d D . 
H31A H 0.2149(16) 0.8599(20) 0.2716(4) 0.041(8) Uiso 1 d D . 
H31B H 0.1771(12) 0.9114(15) 0.2136(10) 0.041(8) Uiso 1 d D . 
C32 C 0.26732(12) 0.8905(2) 0.16906(10) 0.0275(5) Uani 1 d . . 
C33 C 0.28408(13) 0.9772(2) 0.16523(10) 0.0317(6) Uani 1 d . . 
C34 C 0.28171(15) 1.0092(2) 0.11620(11) 0.0369(6) Uani 1 d . . 
H34A H 0.29256(15) 1.0681(2) 0.11361(11) 0.044 Uiso 1 calc R . 
C35 C 0.26388(15) 0.9572(2) 0.07055(11) 0.0378(6) Uani 1 d . . 
C36 C 0.24925(14) 0.8715(2) 0.07575(11) 0.0369(6) Uani 1 d . . 
H36A H 0.23784(14) 0.8350(2) 0.04524(11) 0.044 Uiso 1 calc R . 
C37 C 0.25063(13) 0.8369(2) 0.12394(10) 0.0310(5) Uani 1 d . . 
C38 C 0.3046(2) 1.0365(2) 0.21330(12) 0.0451(7) Uani 1 d . . 
H38A H 0.3336(2) 1.0049(2) 0.24535(12) 0.068 Uiso 1 d R . 
H38B H 0.2630(2) 1.0575(2) 0.21848(12) 0.068 Uiso 1 d R . 
H38C H 0.3306(2) 1.0856(2) 0.20728(12) 0.068 Uiso 1 d R . 
C39 C 0.2586(2) 0.9948(2) 0.01725(12) 0.0533(8) Uani 1 d . . 
H39A H 0.2815(2) 1.0511(2) 0.02298(12) 0.080 Uiso 1 d R . 
H39B H 0.2098(2) 1.0017(2) -0.00561(12) 0.080 Uiso 1 d R . 
H39C H 0.2810(2) 0.9559(2) -0.00028(12) 0.080 Uiso 1 d R . 
C40 C 0.23351(15) 0.7434(2) 0.12665(11) 0.0374(6) Uani 1 d . . 
H40A H 0.23258(15) 0.7305(2) 0.16222(11) 0.056 Uiso 1 d R . 
H40B H 0.26863(15) 0.7076(2) 0.12035(11) 0.056 Uiso 1 d R . 
H40C H 0.18815(15) 0.7310(2) 0.09916(11) 0.056 Uiso 1 d R . 
C1' C -0.01603(13) 0.7330(2) 0.15472(10) 0.0301(5) Uani 1 d . . 
N1' N 0.04846(10) 0.73995(13) 0.15596(8) 0.0270(4) Uani 1 d . . 
C2' C -0.03633(13) 0.7473(2) 0.19804(11) 0.0307(5) Uani 1 d . . 
H2'A H -0.08155(13) 0.7281(2) 0.19333(11) 0.037 Uiso 1 calc R . 
C3' C 0.00051(13) 0.7861(2) 0.24790(11) 0.0302(5) Uani 1 d . . 
N3' N 0.06781(10) 0.80459(13) 0.26558(8) 0.0259(4) Uani 1 d . . 
C4' C -0.07337(14) 0.7082(2) 0.10220(11) 0.0386(6) Uani 1 d . . 
H4'1 H -0.11803(14) 0.7111(2) 0.10666(11) 0.058 Uiso 1 d R . 
H4'2 H -0.06559(14) 0.6493(2) 0.09229(11) 0.058 Uiso 1 d R . 
H4'3 H -0.07341(14) 0.7483(2) 0.07386(11) 0.058 Uiso 1 d R . 
C5' C -0.04344(14) 0.8080(2) 0.28041(12) 0.0396(6) Uani 1 d . . 
H5'1 H -0.06758(14) 0.7560(2) 0.28503(12) 0.059 Uiso 1 d R . 
H5'2 H -0.07735(14) 0.8522(2) 0.26156(12) 0.059 Uiso 1 d R . 
H5'3 H -0.01386(14) 0.8299(2) 0.31569(12) 0.059 Uiso 1 d R . 
C6' C 0.05655(12) 0.7323(2) 0.10485(10) 0.0297(5) Uani 1 d . . 
C7' C 0.06336(13) 0.6501(2) 0.08496(10) 0.0334(6) Uani 1 d . . 
C8' C 0.0716(2) 0.6460(2) 0.03578(11) 0.0448(7) Uani 1 d . . 
H8'A H 0.0769(2) 0.5913(2) 0.02170(11) 0.054 Uiso 1 calc R . 
C9' C 0.0722(2) 0.7190(2) 0.00711(12) 0.0525(8) Uani 1 d . . 
H9'A H 0.0778(2) 0.7144(2) -0.02647(12) 0.063 Uiso 1 calc R . 
C10' C 0.0649(2) 0.7990(2) 0.02677(12) 0.0486(8) Uani 1 d . . 
H10B H 0.0651(2) 0.8490(2) 0.00631(12) 0.058 Uiso 1 calc R . 
C11' C 0.05697(14) 0.8083(2) 0.07605(11) 0.0374(6) Uani 1 d . . 
C12' C 0.06137(15) 0.5678(2) 0.11511(11) 0.0369(6) Uani 1 d . . 
H12B H 0.03871(15) 0.5814(2) 0.14129(11) 0.044 Uiso 1 calc R . 
C13' C 0.1339(2) 0.5353(2) 0.14664(14) 0.0549(9) Uani 1 d . . 
H13D H 0.1312(2) 0.4822(2) 0.16572(14) 0.082 Uiso 1 calc R . 
H13E H 0.1595(2) 0.5792(2) 0.17263(14) 0.082 Uiso 1 calc R . 
H13F H 0.1578(2) 0.5233(2) 0.12191(14) 0.082 Uiso 1 calc R . 
C14' C 0.0198(2) 0.4958(2) 0.07805(13) 0.0495(8) Uani 1 d . . 
H14D H 0.0201(2) 0.4444(2) 0.09940(13) 0.074 Uiso 1 calc R . 
H14E H 0.0406(2) 0.4820(2) 0.05157(13) 0.074 Uiso 1 calc R . 
H14F H -0.0279(2) 0.5151(2) 0.05948(13) 0.074 Uiso 1 calc R . 
C15' C 0.0478(2) 0.8965(2) 0.09716(12) 0.0418(7) Uani 1 d . . 
H15B H 0.0662(2) 0.8924(2) 0.13722(12) 0.050 Uiso 1 calc R . 
C16' C 0.0878(2) 0.9682(2) 0.0827(2) 0.0579(9) Uani 1 d . . 
H16D H 0.0794(2) 1.0230(2) 0.0976(2) 0.087 Uiso 1 calc R . 
H16E H 0.0725(2) 0.9730(2) 0.0435(2) 0.087 Uiso 1 calc R . 
H16F H 0.1373(2) 0.9549(2) 0.0976(2) 0.087 Uiso 1 calc R . 
C17' C -0.0279(2) 0.9233(2) 0.0798(2) 0.0667(11) Uani 1 d . . 
H17D H -0.0309(2) 0.9805(2) 0.0944(2) 0.100 Uiso 1 calc R . 
H17E H -0.0528(2) 0.8813(2) 0.0932(2) 0.100 Uiso 1 calc R . 
H17F H -0.0485(2) 0.9253(2) 0.0405(2) 0.100 Uiso 1 calc R . 
C18' C 0.09148(12) 0.8645(2) 0.30942(10) 0.0282(5) Uani 1 d . . 
C19' C 0.07530(13) 0.9525(2) 0.29896(11) 0.0329(6) Uani 1 d . . 
C20' C 0.09554(14) 1.0099(2) 0.34228(12) 0.0377(6) Uani 1 d . . 
H20B H 0.08489(14) 1.0694(2) 0.33596(12) 0.045 Uiso 1 calc R . 
C21' C 0.13070(14) 0.9816(2) 0.39405(12) 0.0386(6) Uani 1 d . . 
H21B H 0.14290(14) 1.0213(2) 0.42308(12) 0.046 Uiso 1 calc R . 
C22' C 0.14811(13) 0.8958(2) 0.40363(11) 0.0325(6) Uani 1 d . . 
H22B H 0.17339(13) 0.8773(2) 0.43930(11) 0.039 Uiso 1 calc R . 
C23' C 0.12939(12) 0.8353(2) 0.36196(10) 0.0285(5) Uani 1 d . . 
C24' C 0.0367(2) 0.9874(2) 0.24288(12) 0.0456(7) Uani 1 d . . 
H24B H 0.0265(2) 0.9382(2) 0.21698(12) 0.055 Uiso 1 calc R . 
C25' C 0.0798(2) 1.0534(2) 0.22682(13) 0.0506(8) Uani 1 d . . 
H25D H 0.0535(2) 1.0746(2) 0.19055(13) 0.076 Uiso 1 calc R . 
H25E H 0.1226(2) 1.0263(2) 0.22741(13) 0.076 Uiso 1 calc R . 
H25F H 0.0909(2) 1.1018(2) 0.25214(13) 0.076 Uiso 1 calc R . 
C26' C -0.0321(2) 1.0288(2) 0.2389(2) 0.0630(10) Uani 1 d . . 
H26D H -0.0560(2) 1.0508(2) 0.2025(2) 0.095 Uiso 1 calc R . 
H26E H -0.0232(2) 1.0765(2) 0.2646(2) 0.095 Uiso 1 calc R . 
H26F H -0.0611(2) 0.9855(2) 0.2472(2) 0.095 Uiso 1 calc R . 
C27' C 0.14808(14) 0.7407(2) 0.37363(10) 0.0322(6) Uani 1 d . . 
H27B H 0.15984(14) 0.7176(2) 0.34316(10) 0.039 Uiso 1 calc R . 
C28' C 0.0874(2) 0.6875(2) 0.37642(13) 0.0456(7) Uani 1 d . . 
H28D H 0.1015(2) 0.6271(2) 0.38400(13) 0.068 Uiso 1 calc R . 
H28E H 0.0485(2) 0.6913(2) 0.34201(13) 0.068 Uiso 1 calc R . 
H28F H 0.0733(2) 0.7102(2) 0.40504(13) 0.068 Uiso 1 calc R . 
C29' C 0.2113(2) 0.7278(2) 0.42494(12) 0.0471(7) Uani 1 d . . 
H29D H 0.2213(2) 0.6660(2) 0.43073(12) 0.071 Uiso 1 calc R . 
H29E H 0.2021(2) 0.7518(2) 0.45552(12) 0.071 Uiso 1 calc R . 
H29F H 0.2512(2) 0.7573(2) 0.42149(12) 0.071 Uiso 1 calc R . 
C30' C 0.25184(12) 0.6339(2) 0.29337(10) 0.0271(5) Uani 1 d . . 
O30' O 0.19682(9) 0.66909(11) 0.25995(7) 0.0320(4) Uani 1 d . . 
C31' C 0.30076(13) 0.6762(2) 0.33523(10) 0.0306(5) Uani 1 d D . 
H31C H 0.2863(16) 0.7281(11) 0.3477(12) 0.042(8) Uiso 1 d D . 
H31D H 0.3336(13) 0.6405(18) 0.3618(10) 0.048(9) Uiso 1 d D . 
C32' C 0.25867(12) 0.5382(2) 0.28541(10) 0.0297(5) Uani 1 d . . 
C33' C 0.23551(13) 0.4801(2) 0.31515(11) 0.0344(6) Uani 1 d . . 
C34' C 0.23658(15) 0.3920(2) 0.30493(13) 0.0417(7) Uani 1 d . . 
H34B H 0.21996(15) 0.3527(2) 0.32462(13) 0.050 Uiso 1 calc R . 
C35' C 0.26105(15) 0.3601(2) 0.26706(13) 0.0424(7) Uani 1 d . . 
C36' C 0.28625(15) 0.4182(2) 0.23960(12) 0.0406(7) Uani 1 d . . 
H36B H 0.30484(15) 0.3971(2) 0.21440(12) 0.049 Uiso 1 calc R . 
C37' C 0.28517(13) 0.5070(2) 0.24783(11) 0.0334(6) Uani 1 d . . 
C38' C 0.2105(2) 0.5103(2) 0.35841(13) 0.0447(7) Uani 1 d . . 
H38D H 0.1837(2) 0.5635(2) 0.34676(13) 0.067 Uiso 1 d R . 
H38E H 0.2503(2) 0.5214(2) 0.39146(13) 0.067 Uiso 1 d R . 
H38F H 0.1813(2) 0.4657(2) 0.36515(13) 0.067 Uiso 1 d R . 
C39' C 0.2601(2) 0.2642(2) 0.2564(2) 0.0621(10) Uani 1 d . . 
H39D H 0.2875(2) 0.2342(2) 0.2896(2) 0.093 Uiso 1 d R . 
H39E H 0.2799(2) 0.2532(2) 0.2289(2) 0.093 Uiso 1 d R . 
H39F H 0.2124(2) 0.2432(2) 0.2438(2) 0.093 Uiso 1 d R . 
C40' C 0.3119(2) 0.5663(2) 0.21549(12) 0.0420(7) Uani 1 d . . 
H40D H 0.3110(2) 0.6259(2) 0.22744(12) 0.063 Uiso 1 d R . 
H40E H 0.2827(2) 0.5614(2) 0.17740(12) 0.063 Uiso 1 d R . 
H40F H 0.3594(2) 0.5502(2) 0.22052(12) 0.063 Uiso 1 d R . 
C51 C 0.7063(8) 0.7246(12) 0.5564(6) 0.125(7) Uani 0.65 d PD 1 
H51A H 0.6865(8) 0.7499(12) 0.5811(6) 0.187 Uiso 0.65 calc PR 1 
H51B H 0.7486(8) 0.6931(12) 0.5770(6) 0.187 Uiso 0.65 calc PR 1 
H51C H 0.6729(8) 0.6847(12) 0.5320(6) 0.187 Uiso 0.65 calc PR 1 
C52 C 0.7233(4) 0.7962(5) 0.5240(3) 0.084(2) Uani 0.65 d PD 1 
H52A H 0.6804(4) 0.8285(5) 0.5042(3) 0.101 Uiso 0.65 calc PR 1 
H52B H 0.7561(4) 0.8369(5) 0.5491(3) 0.101 Uiso 0.65 calc PR 1 
C53 C 0.7539(3) 0.7639(4) 0.4849(2) 0.061(2) Uani 0.65 d PD 1 
H53A H 0.7201(3) 0.7254(4) 0.4587(2) 0.074 Uiso 0.65 calc PR 1 
H53B H 0.7954(3) 0.7291(4) 0.5046(2) 0.074 Uiso 0.65 calc PR 1 
C54 C 0.7739(4) 0.8347(4) 0.4549(3) 0.080(2) Uani 0.65 d PD 1 
H54A H 0.8094(4) 0.8713(4) 0.4811(3) 0.096 Uiso 0.65 calc PR 1 
H54B H 0.7328(4) 0.8713(4) 0.4370(3) 0.096 Uiso 0.65 calc PR 1 
C55 C 0.8018(4) 0.8034(5) 0.4127(3) 0.085(2) Uani 0.65 d PD 1 
H55A H 0.7676(4) 0.7638(5) 0.3878(3) 0.102 Uiso 0.65 calc PR 1 
H55B H 0.8067(4) 0.8537(5) 0.3916(3) 0.102 Uiso 0.65 calc PR 1 
C56 C 0.8702(3) 0.7577(7) 0.4353(3) 0.092(3) Uani 0.65 d PD 1 
H56A H 0.8651(3) 0.7058(7) 0.4552(3) 0.111 Uiso 0.65 calc PR 1 
H56B H 0.9044(3) 0.7963(7) 0.4611(3) 0.111 Uiso 0.65 calc PR 1 
C57 C 0.8969(5) 0.7308(10) 0.3923(4) 0.087(3) Uani 0.65 d PD 1 
H57A H 0.9414(5) 0.7014(10) 0.4089(4) 0.131 Uiso 0.65 calc PR 1 
H57B H 0.9029(5) 0.7820(10) 0.3730(4) 0.131 Uiso 0.65 calc PR 1 
H57C H 0.8637(5) 0.6916(10) 0.3671(4) 0.131 Uiso 0.65 calc PR 1 
C51' C 0.7202(14) 0.7283(14) 0.5630(9) 0.073(6) Uiso 0.35 d PD 2 
H51D H 0.6838(14) 0.7065(14) 0.5748(9) 0.109 Uiso 0.35 calc PR 2 
H51E H 0.7533(14) 0.7623(14) 0.5919(9) 0.109 Uiso 0.35 calc PR 2 
H51F H 0.7441(14) 0.6797(14) 0.5540(9) 0.109 Uiso 0.35 calc PR 2 
C52' C 0.6884(8) 0.7843(10) 0.5142(6) 0.080(4) Uiso 0.35 d PD 2 
H52C H 0.6633(8) 0.8322(10) 0.5235(6) 0.096 Uiso 0.35 calc PR 2 
H52D H 0.6540(8) 0.7497(10) 0.4858(6) 0.096 Uiso 0.35 calc PR 2 
C53' C 0.7397(6) 0.8229(8) 0.4914(5) 0.068(3) Uiso 0.35 d PD 2 
H53C H 0.7148(6) 0.8630(8) 0.4619(5) 0.082 Uiso 0.35 calc PR 2 
H53D H 0.7749(6) 0.8566(8) 0.5199(5) 0.082 Uiso 0.35 calc PR 2 
C54' C 0.7757(8) 0.7544(10) 0.4704(6) 0.076(4) Uiso 0.35 d PD 2 
H54C H 0.8043(8) 0.7181(10) 0.5009(6) 0.091 Uiso 0.35 calc PR 2 
H54D H 0.7402(8) 0.7167(10) 0.4450(6) 0.091 Uiso 0.35 calc PR 2 
C55' C 0.8207(8) 0.7897(9) 0.4427(7) 0.080(4) Uiso 0.35 d PD 2 
H55C H 0.8594(8) 0.8220(9) 0.4690(7) 0.095 Uiso 0.35 calc PR 2 
H55D H 0.7935(8) 0.8308(9) 0.4146(7) 0.095 Uiso 0.35 calc PR 2 
C56' C 0.8501(11) 0.7204(12) 0.4169(9) 0.107(6) Uiso 0.35 d PD 2 
H56C H 0.8804(11) 0.6817(12) 0.4452(9) 0.128 Uiso 0.35 calc PR 2 
H56D H 0.8117(11) 0.6853(12) 0.3923(9) 0.128 Uiso 0.35 calc PR 2 
C57' C 0.8903(21) 0.7580(25) 0.3863(16) 0.187(21) Uiso 0.35 d PD 2 
H57D H 0.9084(21) 0.7114(25) 0.3704(16) 0.280 Uiso 0.35 calc PR 2 
H57E H 0.9289(21) 0.7919(25) 0.4106(16) 0.280 Uiso 0.35 calc PR 2 
H57F H 0.8603(21) 0.7954(25) 0.3578(16) 0.280 Uiso 0.35 calc PR 2 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Mg 0.0194(4) 0.0238(4) 0.0228(4) -0.0015(3) 0.0002(3) 0.0003(3) 
Mg' 0.0197(4) 0.0244(4) 0.0224(4) -0.0010(3) 0.0006(3) -0.0001(3) 
C1 0.0247(12) 0.0324(13) 0.0290(13) 0.0016(10) 0.0027(10) 0.0017(10) 
N1 0.0244(10) 0.0237(10) 0.0261(10) -0.0042(8) 0.0013(8) 0.0020(8) 
C2 0.0223(12) 0.0327(13) 0.0323(13) -0.0036(11) 0.0020(10) -0.0073(10) 
C3 0.0259(12) 0.0264(12) 0.0280(12) -0.0020(10) -0.0015(10) -0.0054(10) 
N3 0.0232(10) 0.0267(10) 0.0263(10) -0.0013(8) 0.0009(8) -0.0018(8) 
C4 0.0243(13) 0.052(2) 0.047(2) -0.0085(14) 0.0072(12) 0.0014(12) 
C5 0.0329(14) 0.048(2) 0.038(2) -0.0178(13) 0.0018(12) -0.0121(12) 
C6 0.0231(12) 0.0257(12) 0.0326(13) -0.0022(10) 0.0046(10) 0.0042(9) 
C7 0.0277(13) 0.0317(14) 0.0360(14) -0.0029(11) 0.0091(11) 0.0037(10) 
C8 0.049(2) 0.036(2) 0.045(2) -0.0086(13) 0.0198(14) 0.0005(13) 
C9 0.068(2) 0.0307(15) 0.061(2) -0.0079(14) 0.031(2) 0.0039(14) 
C10 0.063(2) 0.0252(14) 0.059(2) 0.0039(13) 0.025(2) 0.0081(13) 
C11 0.0371(14) 0.0290(14) 0.041(2) 0.0017(11) 0.0092(12) 0.0058(11) 
C12 0.0388(15) 0.0331(14) 0.0351(14) 0.0009(11) 0.0119(12) 0.0067(11) 
C13 0.047(2) 0.065(2) 0.046(2) 0.010(2) 0.0085(15) 0.014(2) 
C14 0.060(2) 0.046(2) 0.067(2) 0.008(2) 0.038(2) 0.008(2) 
C15 0.043(2) 0.0339(14) 0.039(2) 0.0082(12) 0.0097(13) 0.0089(12) 
C16 0.061(2) 0.046(2) 0.047(2) 0.0111(14) 0.016(2) 0.002(2) 
C17 0.055(2) 0.066(2) 0.044(2) 0.011(2) 0.005(2) 0.001(2) 
C18 0.0252(12) 0.0318(13) 0.0247(12) -0.0054(10) 0.0020(10) -0.0079(10) 
C19 0.0346(14) 0.043(2) 0.0250(13) -0.0019(11) 0.0025(11) -0.0065(12) 
C20 0.048(2) 0.052(2) 0.0277(13) -0.0008(12) 0.0084(12) -0.0079(14) 
C21 0.047(2) 0.055(2) 0.0332(15) -0.0145(13) 0.0159(13) -0.0121(14) 
C22 0.0357(14) 0.041(2) 0.041(2) -0.0086(12) 0.0151(12) -0.0052(12) 
C23 0.0297(13) 0.0331(13) 0.0315(13) -0.0060(11) 0.0087(11) -0.0073(11) 
C24 0.053(2) 0.047(2) 0.0311(14) 0.0062(12) 0.0074(13) 0.0046(14) 
C25 0.069(2) 0.044(2) 0.049(2) 0.0083(15) 0.003(2) -0.002(2) 
C26 0.053(2) 0.069(3) 0.078(3) 0.019(2) -0.004(2) 0.004(2) 
C27 0.0371(14) 0.0343(14) 0.0374(14) 0.0018(11) 0.0133(12) 0.0014(11) 
C28 0.049(2) 0.064(2) 0.079(3) 0.028(2) 0.011(2) -0.014(2) 
C29 0.042(2) 0.045(2) 0.044(2) 0.0004(13) 0.0141(13) 0.0073(13) 
C30 0.0248(12) 0.0226(11) 0.0213(11) -0.0009(9) -0.0007(9) -0.0049(9) 
O30 0.0248(9) 0.0367(10) 0.0283(9) 0.0070(8) -0.0003(7) 0.0032(7) 
C31 0.0298(13) 0.0249(12) 0.0285(13) 0.0024(10) 0.0050(10) -0.0028(10) 
C32 0.0216(11) 0.0275(12) 0.0265(12) 0.0012(10) 0.0006(10) -0.0005(10) 
C33 0.0323(13) 0.0292(13) 0.0287(13) -0.0003(10) 0.0055(11) -0.0059(10) 
C34 0.0421(15) 0.0325(14) 0.0335(14) 0.0021(11) 0.0106(12) -0.0083(12) 
C35 0.0384(14) 0.042(2) 0.0292(14) 0.0047(12) 0.0083(11) -0.0033(12) 
C36 0.0376(14) 0.0398(15) 0.0266(13) -0.0012(11) 0.0037(11) -0.0021(12) 
C37 0.0263(12) 0.0313(13) 0.0295(13) -0.0032(10) 0.0031(10) -0.0015(10) 
C38 0.063(2) 0.0326(15) 0.038(2) -0.0072(12) 0.0164(14) -0.0172(14) 
C39 0.068(2) 0.057(2) 0.033(2) 0.0059(14) 0.0165(15) -0.006(2) 
C40 0.0365(14) 0.0321(14) 0.0374(15) -0.0050(11) 0.0061(12) -0.0057(11) 
C1' 0.0270(13) 0.0235(12) 0.0329(13) 0.0053(10) 0.0028(11) -0.0018(10) 
N1' 0.0236(10) 0.0278(10) 0.0240(10) 0.0012(8) 0.0021(8) -0.0020(8) 
C2' 0.0222(12) 0.0301(13) 0.0355(14) -0.0012(10) 0.0054(10) -0.0057(10) 
C3' 0.0251(12) 0.0253(12) 0.0374(14) 0.0041(10) 0.0081(11) -0.0005(10) 
N3' 0.0244(10) 0.0230(10) 0.0257(10) -0.0009(8) 0.0037(8) 0.0003(8) 
C4' 0.0246(13) 0.044(2) 0.0343(14) 0.0035(12) -0.0042(11) -0.0093(11) 
C5' 0.0324(14) 0.043(2) 0.044(2) -0.0042(13) 0.0142(12) -0.0057(12) 
C6' 0.0226(11) 0.0363(14) 0.0218(12) 0.0007(10) -0.0016(9) -0.0051(10) 
C7' 0.0277(13) 0.0389(14) 0.0271(13) -0.0064(11) 0.0025(10) -0.0095(11) 
C8' 0.046(2) 0.054(2) 0.0294(14) -0.0104(13) 0.0075(12) -0.0138(14) 
C9' 0.059(2) 0.068(2) 0.0286(15) -0.0056(14) 0.0127(14) -0.014(2) 
C10' 0.048(2) 0.060(2) 0.0303(14) 0.0116(14) 0.0064(13) -0.0078(15) 
C11' 0.0325(14) 0.042(2) 0.0284(13) 0.0065(11) 0.0002(11) -0.0030(12) 
C12' 0.0406(15) 0.0343(14) 0.0311(14) -0.0066(11) 0.0075(12) -0.0079(12) 
C13' 0.051(2) 0.045(2) 0.049(2) -0.0031(14) -0.0045(15) -0.0050(15) 
C14' 0.049(2) 0.047(2) 0.048(2) -0.0164(14) 0.0113(15) -0.0151(14) 
C15' 0.042(2) 0.037(2) 0.0371(15) 0.0104(12) 0.0039(12) 0.0018(12) 
C16' 0.050(2) 0.044(2) 0.072(2) 0.010(2) 0.013(2) -0.0054(15) 
C17' 0.049(2) 0.048(2) 0.100(3) 0.015(2) 0.024(2) 0.005(2) 
C18' 0.0226(11) 0.0281(12) 0.0312(13) -0.0020(10) 0.0066(10) 0.0000(10) 
C19' 0.0312(13) 0.0297(13) 0.0326(14) -0.0009(11) 0.0056(11) 0.0045(11) 
C20' 0.0367(14) 0.0269(13) 0.043(2) -0.0048(11) 0.0072(12) 0.0043(11) 
C21' 0.0362(14) 0.0354(14) 0.039(2) -0.0118(12) 0.0074(12) 0.0006(12) 
C22' 0.0288(12) 0.0354(14) 0.0298(13) -0.0063(11) 0.0066(10) 0.0010(11) 
C23' 0.0227(11) 0.0281(13) 0.0327(13) -0.0029(10) 0.0077(10) -0.0007(10) 
C24' 0.057(2) 0.0299(14) 0.035(2) 0.0003(12) -0.0005(13) 0.0042(13) 
C25' 0.063(2) 0.039(2) 0.049(2) 0.0104(14) 0.019(2) 0.0166(15) 
C26' 0.041(2) 0.059(2) 0.068(2) 0.024(2) -0.005(2) 0.002(2) 
C27' 0.0341(14) 0.0289(13) 0.0297(13) -0.0016(10) 0.0070(11) 0.0020(11) 
C28' 0.056(2) 0.037(2) 0.047(2) -0.0030(13) 0.0223(15) -0.0079(13) 
C29' 0.053(2) 0.038(2) 0.036(2) 0.0031(12) 0.0002(14) 0.0103(13) 
C30' 0.0247(12) 0.0239(12) 0.0279(12) 0.0045(10) 0.0041(10) 0.0013(9) 
O30' 0.0269(9) 0.0249(9) 0.0337(9) 0.0027(7) -0.0014(7) 0.0030(7) 
C31' 0.0276(13) 0.0291(13) 0.0299(13) 0.0006(10) 0.0046(10) -0.0038(10) 
C32' 0.0216(11) 0.0254(13) 0.0325(13) 0.0008(10) -0.0014(10) 0.0019(9) 
C33' 0.0299(13) 0.0262(13) 0.0383(14) 0.0028(11) 0.0022(11) 0.0022(10) 
C34' 0.0391(15) 0.0268(14) 0.050(2) 0.0065(12) 0.0053(13) -0.0019(12) 
C35' 0.0353(14) 0.0258(14) 0.054(2) -0.0029(12) 0.0019(13) 0.0038(11) 
C36' 0.0347(14) 0.0341(15) 0.045(2) -0.0068(12) 0.0049(12) 0.0044(11) 
C37' 0.0267(12) 0.0311(13) 0.0328(13) -0.0010(11) -0.0005(11) 0.0015(10) 
C38' 0.049(2) 0.0359(15) 0.049(2) 0.0026(13) 0.0187(14) -0.0033(13) 
C39' 0.058(2) 0.027(2) 0.089(3) -0.006(2) 0.012(2) 0.0028(14) 
C40' 0.042(2) 0.042(2) 0.040(2) -0.0026(13) 0.0129(13) -0.0038(13) 
C51 0.082(9) 0.191(15) 0.101(9) 0.046(8) 0.034(7) 0.046(9) 
C52 0.060(5) 0.087(5) 0.092(6) -0.016(4) 0.013(4) 0.020(4) 
C53 0.047(3) 0.065(4) 0.051(3) -0.010(3) -0.007(3) 0.007(3) 
C54 0.074(4) 0.065(4) 0.084(5) -0.002(3) 0.009(4) -0.003(3) 
C55 0.070(4) 0.100(6) 0.072(5) 0.030(4) 0.009(4) -0.006(4) 
C56 0.051(4) 0.156(9) 0.062(4) 0.008(5) 0.011(3) -0.008(5) 
C57 0.075(5) 0.127(8) 0.068(5) 0.008(5) 0.037(4) 0.000(5) 

_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 
Mg O30 1.908(2) . ? 
Mg N1 2.067(2) . ? 
Mg N3 2.085(2) . ? 
Mg C31' 2.318(3) . ? 
Mg' O30' 1.921(2) . ? 
Mg' N1' 2.082(2) . ? 
Mg' N3' 2.085(2) . ? 
Mg' C31 2.317(3) . ? 
C1 N1 1.341(3) . ? 
C1 C2 1.402(4) . ? 
C1 C4 1.518(4) . ? 
N1 C6 1.443(3) . ? 
C2 C3 1.389(4) . ? 
C3 N3 1.337(3) . ? 
C3 C5 1.518(4) . ? 
N3 C18 1.440(3) . ? 
C6 C7 1.405(4) . ? 
C6 C11 1.412(4) . ? 
C7 C8 1.394(4) . ? 
C7 C12 1.518(4) . ? 
C8 C9 1.382(5) . ? 
C9 C10 1.377(5) . ? 
C10 C11 1.388(4) . ? 
C11 C15 1.518(4) . ? 
C12 C13 1.514(4) . ? 
C12 C14 1.523(4) . ? 
C15 C16 1.524(4) . ? 
C15 C17 1.528(4) . ? 
C18 C23 1.404(4) . ? 
C18 C19 1.415(4) . ? 
C19 C20 1.390(4) . ? 
C19 C24 1.517(4) . ? 
C20 C21 1.381(5) . ? 
C21 C22 1.380(4) . ? 
C22 C23 1.388(4) . ? 
C23 C27 1.519(4) . ? 
C24 C25 1.516(5) . ? 
C24 C26 1.530(5) . ? 
C27 C28 1.520(4) . ? 
C27 C29 1.521(4) . ? 
C30 O30 1.294(3) . ? 
C30 C31 1.366(4) . ? 
C30 C32 1.508(3) . ? 
C32 C37 1.401(4) . ? 
C32 C33 1.402(4) . ? 
C33 C34 1.386(4) . ? 
C33 C38 1.509(4) . ? 
C34 C35 1.395(4) . ? 
C35 C36 1.381(4) . ? 
C35 C39 1.507(4) . ? 
C36 C37 1.388(4) . ? 
C37 C40 1.500(4) . ? 
C1' N1' 1.334(3) . ? 
C1' C2' 1.389(4) . ? 
C1' C4' 1.523(3) . ? 
N1' C6' 1.443(3) . ? 
C2' C3' 1.408(4) . ? 
C3' N3' 1.335(3) . ? 
C3' C5' 1.514(4) . ? 
N3' C18' 1.435(3) . ? 
C6' C7' 1.408(4) . ? 
C6' C11' 1.409(4) . ? 
C7' C8' 1.390(4) . ? 
C7' C12' 1.517(4) . ? 
C8' C9' 1.370(5) . ? 
C9' C10' 1.378(5) . ? 
C10' C11' 1.395(4) . ? 
C11' C15' 1.518(4) . ? 
C12' C13' 1.520(4) . ? 
C12' C14' 1.532(4) . ? 
C15' C16' 1.521(4) . ? 
C15' C17' 1.526(5) . ? 
C18' C19' 1.408(4) . ? 
C18' C23' 1.412(4) . ? 
C19' C20' 1.398(4) . ? 
C19' C24' 1.519(4) . ? 
C20' C21' 1.380(4) . ? 
C21' C22' 1.377(4) . ? 
C22' C23' 1.399(4) . ? 
C23' C27' 1.518(4) . ? 
C24' C25' 1.521(5) . ? 
C24' C26' 1.538(5) . ? 
C27' C29' 1.528(4) . ? 
C27' C28' 1.533(4) . ? 
C30' O30' 1.287(3) . ? 
C30' C31' 1.373(4) . ? 
C30' C32' 1.513(3) . ? 
C32' C37' 1.399(4) . ? 
C32' C33' 1.399(4) . ? 
C33' C34' 1.393(4) . ? 
C33' C38' 1.507(4) . ? 
C34' C35' 1.381(5) . ? 
C35' C36' 1.381(5) . ? 
C35' C39' 1.512(4) . ? 
C36' C37' 1.395(4) . ? 
C37' C40' 1.502(4) . ? 
C51 C52 1.527(13) . ? 
C52 C53 1.497(9) . ? 
C53 C54 1.507(9) . ? 
C54 C55 1.524(10) . ? 
C55 C56 1.504(9) . ? 
C56 C57 1.509(10) . ? 
C51' C52' 1.50(2) . ? 
C52' C53' 1.531(14) . ? 
C53' C54' 1.521(14) . ? 
C54' C55' 1.495(14) . ? 
C55' C56' 1.52(2) . ? 
C56' C57' 1.49(2) . ? 

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 
O30 Mg N1 114.72(9) . . ? 
O30 Mg N3 120.63(9) . . ? 
N1 Mg N3 92.78(8) . . ? 
O30 Mg C31' 101.39(9) . . ? 
N1 Mg C31' 124.37(9) . . ? 
N3 Mg C31' 103.90(9) . . ? 
O30' Mg' N1' 121.37(9) . . ? 
O30' Mg' N3' 119.06(9) . . ? 
N1' Mg' N3' 91.52(8) . . ? 
O30' Mg' C31 98.67(9) . . ? 
N1' Mg' C31 121.25(9) . . ? 
N3' Mg' C31 105.32(9) . . ? 
N1 C1 C2 124.2(2) . . ? 
N1 C1 C4 120.4(2) . . ? 
C2 C1 C4 115.3(2) . . ? 
C1 N1 C6 117.2(2) . . ? 
C1 N1 Mg 120.5(2) . . ? 
C6 N1 Mg 122.4(2) . . ? 
C3 C2 C1 130.2(2) . . ? 
N3 C3 C2 124.6(2) . . ? 
N3 C3 C5 121.2(2) . . ? 
C2 C3 C5 114.1(2) . . ? 
C3 N3 C18 115.7(2) . . ? 
C3 N3 Mg 119.9(2) . . ? 
C18 N3 Mg 124.4(2) . . ? 
C7 C6 C11 121.1(2) . . ? 
C7 C6 N1 121.1(2) . . ? 
C11 C6 N1 117.9(2) . . ? 
C8 C7 C6 118.1(3) . . ? 
C8 C7 C12 119.4(2) . . ? 
C6 C7 C12 122.5(2) . . ? 
C9 C8 C7 121.3(3) . . ? 
C10 C9 C8 119.9(3) . . ? 
C9 C10 C11 121.5(3) . . ? 
C10 C11 C6 118.2(3) . . ? 
C10 C11 C15 120.7(3) . . ? 
C6 C11 C15 121.2(2) . . ? 
C13 C12 C7 111.0(3) . . ? 
C13 C12 C14 110.5(3) . . ? 
C7 C12 C14 111.9(2) . . ? 
C11 C15 C16 113.9(3) . . ? 
C11 C15 C17 110.8(3) . . ? 
C16 C15 C17 110.1(3) . . ? 
C23 C18 C19 120.7(2) . . ? 
C23 C18 N3 120.3(2) . . ? 
C19 C18 N3 119.0(2) . . ? 
C20 C19 C18 118.4(3) . . ? 
C20 C19 C24 119.3(3) . . ? 
C18 C19 C24 122.3(3) . . ? 
C21 C20 C19 121.2(3) . . ? 
C22 C21 C20 119.7(3) . . ? 
C21 C22 C23 121.6(3) . . ? 
C22 C23 C18 118.2(3) . . ? 
C22 C23 C27 120.5(3) . . ? 
C18 C23 C27 121.3(2) . . ? 
C25 C24 C19 111.9(3) . . ? 
C25 C24 C26 109.8(3) . . ? 
C19 C24 C26 112.0(3) . . ? 
C23 C27 C28 112.9(3) . . ? 
C23 C27 C29 112.7(2) . . ? 
C28 C27 C29 108.9(3) . . ? 
O30 C30 C31 124.6(2) . . ? 
O30 C30 C32 116.0(2) . . ? 
C31 C30 C32 119.4(2) . . ? 
C30 O30 Mg 153.5(2) . . ? 
C30 C31 Mg' 120.4(2) . . ? 
C37 C32 C33 119.7(2) . . ? 
C37 C32 C30 121.4(2) . . ? 
C33 C32 C30 118.9(2) . . ? 
C34 C33 C32 119.2(2) . . ? 
C34 C33 C38 119.4(2) . . ? 
C32 C33 C38 121.4(2) . . ? 
C33 C34 C35 122.0(3) . . ? 
C36 C35 C34 117.7(3) . . ? 
C36 C35 C39 121.6(3) . . ? 
C34 C35 C39 120.7(3) . . ? 
C35 C36 C37 122.4(3) . . ? 
C36 C37 C32 119.1(2) . . ? 
C36 C37 C40 119.6(2) . . ? 
C32 C37 C40 121.3(2) . . ? 
N1' C1' C2' 125.2(2) . . ? 
N1' C1' C4' 118.9(2) . . ? 
C2' C1' C4' 115.8(2) . . ? 
C1' N1' C6' 115.8(2) . . ? 
C1' N1' Mg' 122.2(2) . . ? 
C6' N1' Mg' 122.0(2) . . ? 
C1' C2' C3' 129.3(2) . . ? 
N3' C3' C2' 124.4(2) . . ? 
N3' C3' C5' 121.6(2) . . ? 
C2' C3' C5' 114.0(2) . . ? 
C3' N3' C18' 115.5(2) . . ? 
C3' N3' Mg' 122.3(2) . . ? 
C18' N3' Mg' 121.9(2) . . ? 
C7' C6' C11' 121.9(2) . . ? 
C7' C6' N1' 119.7(2) . . ? 
C11' C6' N1' 118.4(2) . . ? 
C8' C7' C6' 117.6(3) . . ? 
C8' C7' C12' 120.2(3) . . ? 
C6' C7' C12' 122.2(2) . . ? 
C9' C8' C7' 121.5(3) . . ? 
C8' C9' C10' 120.3(3) . . ? 
C9' C10' C11' 121.5(3) . . ? 
C10' C11' C6' 117.2(3) . . ? 
C10' C11' C15' 121.3(3) . . ? 
C6' C11' C15' 121.5(2) . . ? 
C7' C12' C13' 111.0(2) . . ? 
C7' C12' C14' 112.7(2) . . ? 
C13' C12' C14' 109.2(3) . . ? 
C11' C15' C16' 114.1(3) . . ? 
C11' C15' C17' 112.8(3) . . ? 
C16' C15' C17' 108.8(3) . . ? 
C19' C18' C23' 121.0(2) . . ? 
C19' C18' N3' 118.6(2) . . ? 
C23' C18' N3' 120.4(2) . . ? 
C20' C19' C18' 118.3(2) . . ? 
C20' C19' C24' 118.9(2) . . ? 
C18' C19' C24' 122.9(2) . . ? 
C21' C20' C19' 121.2(3) . . ? 
C22' C21' C20' 120.0(3) . . ? 
C21' C22' C23' 121.4(3) . . ? 
C22' C23' C18' 118.0(2) . . ? 
C22' C23' C27' 120.5(2) . . ? 
C18' C23' C27' 121.5(2) . . ? 
C19' C24' C25' 111.5(3) . . ? 
C19' C24' C26' 111.0(3) . . ? 
C25' C24' C26' 109.3(3) . . ? 
C23' C27' C29' 112.5(2) . . ? 
C23' C27' C28' 112.1(2) . . ? 
C29' C27' C28' 109.8(2) . . ? 
O30' C30' C31' 124.8(2) . . ? 
O30' C30' C32' 115.0(2) . . ? 
C31' C30' C32' 120.2(2) . . ? 
C30' O30' Mg' 157.3(2) . . ? 
C30' C31' Mg 118.6(2) . . ? 
C37' C32' C33' 119.7(2) . . ? 
C37' C32' C30' 121.5(2) . . ? 
C33' C32' C30' 118.8(2) . . ? 
C34' C33' C32' 119.0(3) . . ? 
C34' C33' C38' 119.4(3) . . ? 
C32' C33' C38' 121.6(2) . . ? 
C35' C34' C33' 122.1(3) . . ? 
C36' C35' C34' 118.1(3) . . ? 
C36' C35' C39' 121.4(3) . . ? 
C34' C35' C39' 120.5(3) . . ? 
C35' C36' C37' 121.8(3) . . ? 
C36' C37' C32' 119.2(3) . . ? 
C36' C37' C40' 118.8(3) . . ? 
C32' C37' C40' 122.0(2) . . ? 
C53 C52 C51 113.6(9) . . ? 
C52 C53 C54 113.6(6) . . ? 
C53 C54 C55 114.7(6) . . ? 
C56 C55 C54 114.4(6) . . ? 
C55 C56 C57 112.4(7) . . ? 
C51' C52' C53' 114.9(13) . . ? 
C54' C53' C52' 112.6(10) . . ? 
C55' C54' C53' 114.3(11) . . ? 
C54' C55' C56' 113.3(12) . . ? 
C57' C56' C55' 112.0(17) . . ? 

_refine_diff_density_max    0.601 
_refine_diff_density_min   -0.369 
_refine_diff_density_rms    0.054