Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2011

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Michael S. Hill'
'Marina Hodgson'
'David J. Liptrot'
'Mary F. Mahon'
_publ_contact_author_name        'Mary F. Mahon'
_publ_contact_author_email       m.f.mahon@bath.ac.uk

data_k10msh2
_database_code_depnum_ccdc_archive 'CCDC 810361'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H62 B2 Mg N4'
_chemical_formula_weight         608.84

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   11.8737(2)
_cell_length_b                   16.2685(3)
_cell_length_c                   19.3354(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.564(1)
_cell_angle_gamma                90.00
_cell_volume                     3727.74(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    103534
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63165
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.90
_diffrn_reflns_theta_max         27.43
_reflns_number_total             8436
_reflns_number_gt                5838
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+2.5191P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8436
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.70005(5) 0.11687(4) 0.26390(3) 0.02787(16) Uani 1 1 d . . .
N1 N 0.73304(16) 0.22691(10) 0.21059(10) 0.0406(4) Uani 1 1 d . . .
N2 N 0.79464(14) 0.13005(10) 0.11093(9) 0.0330(4) Uani 1 1 d . . .
N3 N 0.54067(13) 0.08065(11) 0.28918(8) 0.0322(4) Uani 1 1 d . . .
N4 N 0.77427(13) 0.08156(10) 0.35913(8) 0.0297(4) Uani 1 1 d . . .
C1 C 0.6503(3) 0.29381(15) 0.22334(14) 0.0629(8) Uani 1 1 d . . .
H1C H 0.6454 0.3333 0.1843 0.075 Uiso 1 1 calc R . .
H1D H 0.5743 0.2707 0.2291 0.075 Uiso 1 1 calc R . .
C2 C 0.6953(4) 0.33467(19) 0.28851(18) 0.0861(11) Uani 1 1 d . . .
H2E H 0.6757 0.3032 0.3299 0.103 Uiso 1 1 calc R . .
H2D H 0.6661 0.3915 0.2919 0.103 Uiso 1 1 calc R . .
C3 C 0.8239(4) 0.3342(2) 0.28048(19) 0.0987(14) Uani 1 1 d . . .
H3A H 0.8484 0.3871 0.2610 0.118 Uiso 1 1 calc R . .
H3B H 0.8652 0.3256 0.3259 0.118 Uiso 1 1 calc R . .
C4 C 0.8459(3) 0.26434(17) 0.23188(15) 0.0628(8) Uani 1 1 d . . .
H4A H 0.8828 0.2849 0.1907 0.075 Uiso 1 1 calc R . .
H4B H 0.8958 0.2229 0.2555 0.075 Uiso 1 1 calc R . .
C5 C 0.7564(2) 0.10286(15) 0.03928(11) 0.0430(5) Uani 1 1 d . . .
H5A H 0.7401 0.1510 0.0090 0.052 Uiso 1 1 calc R . .
H5B H 0.6872 0.0691 0.0403 0.052 Uiso 1 1 calc R . .
C6 C 0.8528(2) 0.05241(17) 0.01266(13) 0.0538(6) Uani 1 1 d . . .
H6A H 0.8607 0.0629 -0.0372 0.065 Uiso 1 1 calc R . .
H6B H 0.8398 -0.0071 0.0195 0.065 Uiso 1 1 calc R . .
C7 C 0.9575(2) 0.0811(2) 0.05573(14) 0.0620(8) Uani 1 1 d . . .
H7A H 1.0157 0.1015 0.0255 0.074 Uiso 1 1 calc R . .
H7B H 0.9899 0.0357 0.0847 0.074 Uiso 1 1 calc R . .
C8 C 0.91554(19) 0.15029(16) 0.10094(13) 0.0480(6) Uani 1 1 d . . .
H8A H 0.9598 0.1522 0.1460 0.058 Uiso 1 1 calc R . .
H8B H 0.9219 0.2041 0.0776 0.058 Uiso 1 1 calc R . .
C9 C 0.4191(2) -0.0235(2) 0.34214(13) 0.0590(7) Uani 1 1 d . . .
H9A H 0.3580 0.0120 0.3233 0.089 Uiso 1 1 calc R . .
H9B H 0.4103 -0.0330 0.3916 0.089 Uiso 1 1 calc R . .
H9C H 0.4163 -0.0762 0.3175 0.089 Uiso 1 1 calc R . .
C10 C 0.53195(17) 0.01774(14) 0.33282(11) 0.0376(5) Uani 1 1 d . . .
C11 C 0.62227(18) -0.01459(14) 0.37423(11) 0.0389(5) Uani 1 1 d . . .
H11 H 0.6082 -0.0666 0.3943 0.047 Uiso 1 1 calc R . .
C12 C 0.73034(17) 0.01750(13) 0.39088(10) 0.0329(4) Uani 1 1 d . . .
C13 C 0.79609(19) -0.02714(15) 0.44939(11) 0.0418(5) Uani 1 1 d . . .
H13A H 0.8281 -0.0779 0.4316 0.063 Uiso 1 1 calc R . .
H13B H 0.7455 -0.0406 0.4859 0.063 Uiso 1 1 calc R . .
H13C H 0.8572 0.0083 0.4684 0.063 Uiso 1 1 calc R . .
C14 C 0.43868(16) 0.11556(14) 0.25677(10) 0.0362(5) Uani 1 1 d . . .
C15 C 0.38709(17) 0.08150(14) 0.19592(11) 0.0371(5) Uani 1 1 d . . .
C16 C 0.29166(18) 0.12091(16) 0.16555(12) 0.0459(6) Uani 1 1 d . . .
H16 H 0.2561 0.0989 0.1242 0.055 Uiso 1 1 calc R . .
C17 C 0.2480(2) 0.19027(18) 0.19372(13) 0.0545(7) Uani 1 1 d . . .
H17 H 0.1833 0.2160 0.1720 0.065 Uiso 1 1 calc R . .
C18 C 0.2987(2) 0.22275(18) 0.25394(14) 0.0582(7) Uani 1 1 d . . .
H18 H 0.2676 0.2706 0.2735 0.070 Uiso 1 1 calc R . .
C19 C 0.39389(19) 0.18696(17) 0.28642(12) 0.0484(6) Uani 1 1 d . . .
C20 C 0.43063(18) 0.00477(14) 0.16239(11) 0.0402(5) Uani 1 1 d . . .
H20 H 0.5008 -0.0130 0.1896 0.048 Uiso 1 1 calc R . .
C21 C 0.4610(2) 0.02091(17) 0.08773(12) 0.0496(6) Uani 1 1 d . . .
H21A H 0.3920 0.0316 0.0587 0.074 Uiso 1 1 calc R . .
H21B H 0.4994 -0.0273 0.0701 0.074 Uiso 1 1 calc R . .
H21C H 0.5110 0.0688 0.0867 0.074 Uiso 1 1 calc R . .
C22 C 0.3456(2) -0.06638(18) 0.16254(15) 0.0598(7) Uani 1 1 d . . .
H22A H 0.3267 -0.0778 0.2102 0.090 Uiso 1 1 calc R . .
H22B H 0.3788 -0.1155 0.1428 0.090 Uiso 1 1 calc R . .
H22C H 0.2769 -0.0512 0.1347 0.090 Uiso 1 1 calc R . .
C23 C 0.4487(2) 0.22291(19) 0.35278(14) 0.0617(8) Uani 1 1 d . . .
H23 H 0.5315 0.2119 0.3522 0.074 Uiso 1 1 calc R . .
C24 C 0.4339(3) 0.3170(2) 0.3568(2) 0.1085(16) Uani 1 1 d . . .
H24A H 0.4539 0.3419 0.3131 0.163 Uiso 1 1 calc R . .
H24B H 0.4833 0.3388 0.3949 0.163 Uiso 1 1 calc R . .
H24C H 0.3552 0.3299 0.3649 0.163 Uiso 1 1 calc R . .
C25 C 0.4076(3) 0.1808(3) 0.41749(16) 0.0939(13) Uani 1 1 d . . .
H25A H 0.3257 0.1877 0.4186 0.141 Uiso 1 1 calc R . .
H25B H 0.4449 0.2058 0.4590 0.141 Uiso 1 1 calc R . .
H25C H 0.4259 0.1221 0.4163 0.141 Uiso 1 1 calc R . .
C26 C 0.87716(16) 0.11756(13) 0.38969(10) 0.0316(4) Uani 1 1 d . . .
C27 C 0.86757(18) 0.18423(13) 0.43550(11) 0.0378(5) Uani 1 1 d . . .
C28 C 0.9666(2) 0.22052(15) 0.46437(13) 0.0491(6) Uani 1 1 d . . .
H28 H 0.9613 0.2651 0.4958 0.059 Uiso 1 1 calc R . .
C29 C 1.0711(2) 0.19317(16) 0.44828(14) 0.0533(6) Uani 1 1 d . . .
H29 H 1.1373 0.2188 0.4683 0.064 Uiso 1 1 calc R . .
C30 C 1.07962(19) 0.12823(15) 0.40289(13) 0.0461(6) Uani 1 1 d . . .
H30 H 1.1523 0.1100 0.3916 0.055 Uiso 1 1 calc R . .
C31 C 0.98415(17) 0.08867(13) 0.37316(11) 0.0349(5) Uani 1 1 d . . .
C32 C 0.7528(2) 0.21496(14) 0.45598(12) 0.0434(5) Uani 1 1 d . . .
H32 H 0.6969 0.2040 0.4162 0.052 Uiso 1 1 calc R . .
C33 C 0.7512(3) 0.30800(16) 0.47073(15) 0.0607(7) Uani 1 1 d . . .
H33A H 0.7977 0.3197 0.5132 0.091 Uiso 1 1 calc R . .
H33B H 0.6734 0.3257 0.4765 0.091 Uiso 1 1 calc R . .
H33C H 0.7813 0.3377 0.4318 0.091 Uiso 1 1 calc R . .
C34 C 0.7134(2) 0.16837(18) 0.51914(14) 0.0585(7) Uani 1 1 d . . .
H34A H 0.7054 0.1098 0.5079 0.088 Uiso 1 1 calc R . .
H34B H 0.6405 0.1903 0.5316 0.088 Uiso 1 1 calc R . .
H34C H 0.7692 0.1752 0.5583 0.088 Uiso 1 1 calc R . .
C35 C 1.00143(17) 0.01441(14) 0.32704(11) 0.0382(5) Uani 1 1 d . . .
H35 H 0.9257 -0.0059 0.3091 0.046 Uiso 1 1 calc R . .
C36 C 1.0693(2) 0.03703(18) 0.26526(13) 0.0517(6) Uani 1 1 d . . .
H36A H 1.0340 0.0841 0.2409 0.078 Uiso 1 1 calc R . .
H36B H 1.0709 -0.0099 0.2336 0.078 Uiso 1 1 calc R . .
H36C H 1.1466 0.0514 0.2817 0.078 Uiso 1 1 calc R . .
C37 C 1.0618(2) -0.05552(15) 0.36770(13) 0.0484(6) Uani 1 1 d . . .
H37A H 1.1378 -0.0377 0.3837 0.073 Uiso 1 1 calc R . .
H37B H 1.0670 -0.1037 0.3376 0.073 Uiso 1 1 calc R . .
H37C H 1.0191 -0.0699 0.4078 0.073 Uiso 1 1 calc R . .
B1 B 0.7190(2) 0.20643(15) 0.13161(13) 0.0389(6) Uani 1 1 d . . .
B2 B 0.7846(2) 0.05656(15) 0.16349(13) 0.0389(6) Uani 1 1 d . . .
H1A H 0.7479(19) 0.2628(14) 0.0984(11) 0.043(6) Uiso 1 1 d . . .
H2A H 0.8324(18) 0.0738(14) 0.2146(12) 0.039(6) Uiso 1 1 d . . .
H1B H 0.6282(18) 0.1882(13) 0.1203(11) 0.035(6) Uiso 1 1 d . . .
H2B H 0.6938(17) 0.0508(12) 0.1754(10) 0.028(5) Uiso 1 1 d . . .
H2C H 0.822(2) -0.0011(16) 0.1441(13) 0.057(7) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0280(3) 0.0283(3) 0.0268(3) -0.0012(3) -0.0015(2) 0.0005(3)
N1 0.0495(11) 0.0251(9) 0.0463(11) -0.0027(8) -0.0045(8) -0.0007(8)
N2 0.0328(9) 0.0321(9) 0.0343(9) 0.0074(7) 0.0032(7) -0.0003(7)
N3 0.0270(8) 0.0424(10) 0.0269(8) -0.0034(7) -0.0004(6) 0.0021(7)
N4 0.0289(8) 0.0340(9) 0.0258(8) -0.0034(7) -0.0022(6) 0.0011(7)
C1 0.099(2) 0.0318(13) 0.0576(16) -0.0065(12) 0.0013(15) 0.0195(13)
C2 0.145(4) 0.0435(17) 0.069(2) -0.0163(15) 0.001(2) -0.0054(19)
C3 0.149(4) 0.074(2) 0.073(2) -0.0210(18) 0.008(2) -0.062(2)
C4 0.0747(19) 0.0443(15) 0.0669(18) -0.0006(13) -0.0144(14) -0.0293(13)
C5 0.0475(13) 0.0498(14) 0.0318(11) 0.0027(10) 0.0035(9) 0.0027(10)
C6 0.0645(16) 0.0584(16) 0.0405(13) 0.0051(12) 0.0193(12) 0.0067(13)
C7 0.0513(15) 0.084(2) 0.0532(16) 0.0167(15) 0.0220(12) 0.0135(14)
C8 0.0370(12) 0.0594(15) 0.0484(14) 0.0129(12) 0.0077(10) -0.0069(11)
C9 0.0375(13) 0.092(2) 0.0466(14) 0.0191(14) -0.0015(10) -0.0205(13)
C10 0.0311(11) 0.0516(13) 0.0301(11) -0.0003(10) 0.0015(8) -0.0047(9)
C11 0.0387(12) 0.0410(12) 0.0367(12) 0.0057(9) -0.0007(9) -0.0065(9)
C12 0.0358(11) 0.0357(11) 0.0269(10) -0.0015(8) -0.0013(8) 0.0033(9)
C13 0.0425(12) 0.0460(13) 0.0360(12) 0.0061(10) -0.0058(9) 0.0000(10)
C14 0.0252(10) 0.0522(13) 0.0313(11) 0.0001(10) 0.0015(8) 0.0039(9)
C15 0.0284(10) 0.0506(13) 0.0322(11) 0.0034(9) 0.0017(8) -0.0021(9)
C16 0.0323(11) 0.0681(16) 0.0364(12) 0.0078(11) -0.0043(9) -0.0011(11)
C17 0.0361(13) 0.0741(18) 0.0526(15) 0.0095(13) -0.0043(11) 0.0146(12)
C18 0.0398(13) 0.0697(18) 0.0644(17) -0.0095(14) -0.0014(12) 0.0211(12)
C19 0.0348(12) 0.0637(16) 0.0461(14) -0.0129(12) -0.0011(10) 0.0120(11)
C20 0.0346(11) 0.0510(13) 0.0341(11) -0.0047(10) -0.0033(9) -0.0066(9)
C21 0.0472(14) 0.0654(17) 0.0361(12) -0.0088(11) 0.0028(10) -0.0099(12)
C22 0.0574(16) 0.0618(17) 0.0597(17) -0.0023(13) -0.0013(13) -0.0186(13)
C23 0.0417(14) 0.081(2) 0.0616(17) -0.0348(15) -0.0078(12) 0.0206(13)
C24 0.090(3) 0.098(3) 0.132(3) -0.074(3) -0.038(2) 0.054(2)
C25 0.0559(18) 0.175(4) 0.0506(18) -0.043(2) 0.0056(14) -0.003(2)
C26 0.0323(10) 0.0344(11) 0.0272(10) -0.0005(8) -0.0062(8) -0.0013(8)
C27 0.0429(12) 0.0380(12) 0.0315(11) -0.0032(9) -0.0074(9) 0.0023(9)
C28 0.0542(15) 0.0413(13) 0.0498(14) -0.0131(11) -0.0133(11) -0.0009(11)
C29 0.0427(14) 0.0490(15) 0.0658(17) -0.0095(12) -0.0157(12) -0.0078(11)
C30 0.0327(11) 0.0485(14) 0.0556(15) -0.0022(11) -0.0088(10) -0.0025(10)
C31 0.0316(10) 0.0384(11) 0.0337(11) 0.0003(9) -0.0065(8) 0.0004(9)
C32 0.0481(13) 0.0450(13) 0.0359(12) -0.0094(10) -0.0053(10) 0.0090(10)
C33 0.0703(18) 0.0485(15) 0.0624(17) -0.0194(13) -0.0041(14) 0.0161(13)
C34 0.0601(16) 0.0655(18) 0.0506(15) -0.0042(13) 0.0097(12) 0.0115(13)
C35 0.0294(10) 0.0476(13) 0.0366(11) -0.0056(10) -0.0059(8) 0.0045(9)
C36 0.0373(12) 0.0734(18) 0.0441(13) -0.0037(12) 0.0016(10) 0.0083(12)
C37 0.0411(13) 0.0474(14) 0.0551(15) -0.0056(11) -0.0092(11) 0.0084(10)
B1 0.0460(14) 0.0303(12) 0.0400(14) 0.0073(10) -0.0017(11) 0.0038(10)
B2 0.0524(15) 0.0296(12) 0.0359(14) 0.0061(10) 0.0128(11) 0.0061(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N3 2.0695(17) . ?
Mg1 N4 2.0724(17) . ?
Mg1 N1 2.1146(19) . ?
Mg1 B2 2.446(3) . ?
Mg1 H2A 2.01(2) . ?
Mg1 H2B 2.02(2) . ?
N1 C1 1.497(3) . ?
N1 C4 1.506(3) . ?
N1 B1 1.562(3) . ?
N2 C8 1.497(3) . ?
N2 C5 1.498(3) . ?
N2 B2 1.578(3) . ?
N2 B1 1.599(3) . ?
N3 C10 1.335(3) . ?
N3 C14 1.445(2) . ?
N4 C12 1.332(3) . ?
N4 C26 1.448(2) . ?
C1 C2 1.494(4) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.544(6) . ?
C2 H2E 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.508(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.526(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.400(3) . ?
C11 C12 1.404(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.519(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.406(3) . ?
C14 C19 1.414(3) . ?
C15 C16 1.399(3) . ?
C15 C20 1.512(3) . ?
C16 C17 1.369(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.519(3) . ?
C20 C21 1.532(3) . ?
C20 C22 1.536(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.532(5) . ?
C23 C24 1.543(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.409(3) . ?
C26 C31 1.410(3) . ?
C27 C28 1.400(3) . ?
C27 C32 1.526(3) . ?
C28 C29 1.373(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.523(3) . ?
C32 C34 1.535(4) . ?
C32 C33 1.541(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.527(3) . ?
C35 C37 1.535(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
B1 H1A 1.18(2) . ?
B1 H1B 1.13(2) . ?
B2 H2A 1.14(2) . ?
B2 H2B 1.12(2) . ?
B2 H2C 1.12(3) . ?

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
N3 Mg1 N4 93.20(7) . . ?
N3 Mg1 N1 123.78(8) . . ?
N4 Mg1 N1 125.90(7) . . ?
N3 Mg1 B2 119.99(9) . . ?
N4 Mg1 B2 114.91(8) . . ?
N1 Mg1 B2 81.66(8) . . ?
N3 Mg1 H2A 139.9(6) . . ?
N4 Mg1 H2A 91.3(6) . . ?
N1 Mg1 H2A 83.7(6) . . ?
B2 Mg1 H2A 27.6(6) . . ?
N3 Mg1 H2B 93.6(6) . . ?
N4 Mg1 H2B 126.6(6) . . ?
N1 Mg1 H2B 92.1(6) . . ?
B2 Mg1 H2B 27.0(6) . . ?
H2A Mg1 H2B 53.3(8) . . ?
C1 N1 C4 104.1(2) . . ?
C1 N1 B1 106.54(18) . . ?
C4 N1 B1 113.1(2) . . ?
C1 N1 Mg1 113.06(16) . . ?
C4 N1 Mg1 113.43(15) . . ?
B1 N1 Mg1 106.51(13) . . ?
C8 N2 C5 100.59(17) . . ?
C8 N2 B2 111.17(17) . . ?
C5 N2 B2 109.95(17) . . ?
C8 N2 B1 114.82(18) . . ?
C5 N2 B1 108.54(16) . . ?
B2 N2 B1 111.20(16) . . ?
C10 N3 C14 118.68(17) . . ?
C10 N3 Mg1 118.40(13) . . ?
C14 N3 Mg1 122.67(14) . . ?
C12 N4 C26 118.23(16) . . ?
C12 N4 Mg1 117.98(13) . . ?
C26 N4 Mg1 123.51(13) . . ?
C2 C1 N1 105.0(2) . . ?
C2 C1 H1C 110.8 . . ?
N1 C1 H1C 110.8 . . ?
C2 C1 H1D 110.8 . . ?
N1 C1 H1D 110.8 . . ?
H1C C1 H1D 108.8 . . ?
C1 C2 C3 102.5(3) . . ?
C1 C2 H2E 111.3 . . ?
C3 C2 H2E 111.3 . . ?
C1 C2 H2D 111.3 . . ?
C3 C2 H2D 111.3 . . ?
H2E C2 H2D 109.2 . . ?
C4 C3 C2 106.1(2) . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
N1 C4 C3 106.8(3) . . ?
N1 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
N1 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
N2 C5 C6 106.28(18) . . ?
N2 C5 H5A 110.5 . . ?
C6 C5 H5A 110.5 . . ?
N2 C5 H5B 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C5 C6 C7 104.8(2) . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C6 C7 C8 104.7(2) . . ?
C6 C7 H7A 110.8 . . ?
C8 C7 H7A 110.8 . . ?
C6 C7 H7B 110.8 . . ?
C8 C7 H7B 110.8 . . ?
H7A C7 H7B 108.9 . . ?
N2 C8 C7 105.1(2) . . ?
N2 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
N2 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 124.25(19) . . ?
N3 C10 C9 121.17(19) . . ?
C11 C10 C9 114.6(2) . . ?
C10 C11 C12 130.4(2) . . ?
C10 C11 H11 114.8 . . ?
C12 C11 H11 114.8 . . ?
N4 C12 C11 124.30(18) . . ?
N4 C12 C13 121.30(18) . . ?
C11 C12 C13 114.40(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.52(19) . . ?
C15 C14 N3 121.19(19) . . ?
C19 C14 N3 118.25(18) . . ?
C16 C15 C14 118.0(2) . . ?
C16 C15 C20 119.2(2) . . ?
C14 C15 C20 122.76(19) . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.5(2) . . ?
C18 C19 C23 121.0(2) . . ?
C14 C19 C23 120.4(2) . . ?
C15 C20 C21 111.7(2) . . ?
C15 C20 C22 112.25(19) . . ?
C21 C20 C22 108.91(19) . . ?
C15 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C25 112.1(3) . . ?
C19 C23 C24 112.3(3) . . ?
C25 C23 C24 111.0(3) . . ?
C19 C23 H23 107.0 . . ?
C25 C23 H23 107.0 . . ?
C24 C23 H23 107.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 120.55(18) . . ?
C27 C26 N4 117.96(18) . . ?
C31 C26 N4 121.47(18) . . ?
C28 C27 C26 118.4(2) . . ?
C28 C27 C32 119.9(2) . . ?
C26 C27 C32 121.56(19) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 121.7(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 118.2(2) . . ?
C30 C31 C35 118.12(19) . . ?
C26 C31 C35 123.60(18) . . ?
C27 C32 C34 111.47(19) . . ?
C27 C32 C33 113.1(2) . . ?
C34 C32 C33 109.3(2) . . ?
C27 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 111.3(2) . . ?
C31 C35 C37 111.32(18) . . ?
C36 C35 C37 109.09(19) . . ?
C31 C35 H35 108.3 . . ?
C36 C35 H35 108.3 . . ?
C37 C35 H35 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 B1 N2 112.50(17) . . ?
N1 B1 H1A 110.4(11) . . ?
N2 B1 H1A 106.3(11) . . ?
N1 B1 H1B 106.8(11) . . ?
N2 B1 H1B 107.1(11) . . ?
H1A B1 H1B 113.9(15) . . ?
N2 B2 Mg1 104.98(14) . . ?
N2 B2 H2A 108.5(11) . . ?
Mg1 B2 H2A 54.7(11) . . ?
N2 B2 H2B 107.9(10) . . ?
Mg1 B2 H2B 54.7(10) . . ?
H2A B2 H2B 106.0(15) . . ?
N2 B2 H2C 111.9(13) . . ?
Mg1 B2 H2C 143.0(13) . . ?
H2A B2 H2C 108.0(17) . . ?
H2B B2 H2C 114.3(17) . . ?

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
N3 Mg1 N1 C1 28.96(19) . . . . ?
N4 Mg1 N1 C1 -95.60(17) . . . . ?
B2 Mg1 N1 C1 149.60(17) . . . . ?
N3 Mg1 N1 C4 147.18(16) . . . . ?
N4 Mg1 N1 C4 22.6(2) . . . . ?
B2 Mg1 N1 C4 -92.18(18) . . . . ?
N3 Mg1 N1 B1 -87.72(15) . . . . ?
N4 Mg1 N1 B1 147.72(13) . . . . ?
B2 Mg1 N1 B1 32.92(15) . . . . ?
N4 Mg1 N3 C10 -30.66(16) . . . . ?
N1 Mg1 N3 C10 -168.73(14) . . . . ?
B2 Mg1 N3 C10 90.63(17) . . . . ?
N4 Mg1 N3 C14 155.17(15) . . . . ?
N1 Mg1 N3 C14 17.10(19) . . . . ?
B2 Mg1 N3 C14 -83.54(17) . . . . ?
N3 Mg1 N4 C12 32.00(15) . . . . ?
N1 Mg1 N4 C12 168.72(14) . . . . ?
B2 Mg1 N4 C12 -93.31(16) . . . . ?
N3 Mg1 N4 C26 -154.12(15) . . . . ?
N1 Mg1 N4 C26 -17.40(18) . . . . ?
B2 Mg1 N4 C26 80.57(17) . . . . ?
C4 N1 C1 C2 -37.9(3) . . . . ?
B1 N1 C1 C2 -157.7(2) . . . . ?
Mg1 N1 C1 C2 85.6(3) . . . . ?
N1 C1 C2 C3 38.4(3) . . . . ?
C1 C2 C3 C4 -24.4(4) . . . . ?
C1 N1 C4 C3 21.8(3) . . . . ?
B1 N1 C4 C3 137.0(2) . . . . ?
Mg1 N1 C4 C3 -101.5(2) . . . . ?
C2 C3 C4 N1 1.6(4) . . . . ?
C8 N2 C5 C6 40.0(2) . . . . ?
B2 N2 C5 C6 -77.3(2) . . . . ?
B1 N2 C5 C6 160.83(19) . . . . ?
N2 C5 C6 C7 -22.7(3) . . . . ?
C5 C6 C7 C8 -3.7(3) . . . . ?
C5 N2 C8 C7 -42.1(2) . . . . ?
B2 N2 C8 C7 74.3(2) . . . . ?
B1 N2 C8 C7 -158.38(19) . . . . ?
C6 C7 C8 N2 28.7(2) . . . . ?
C14 N3 C10 C11 -171.4(2) . . . . ?
Mg1 N3 C10 C11 14.2(3) . . . . ?
C14 N3 C10 C9 7.3(3) . . . . ?
Mg1 N3 C10 C9 -167.14(18) . . . . ?
N3 C10 C11 C12 14.1(4) . . . . ?
C9 C10 C11 C12 -164.6(2) . . . . ?
C26 N4 C12 C11 168.67(19) . . . . ?
Mg1 N4 C12 C11 -17.1(3) . . . . ?
C26 N4 C12 C13 -11.4(3) . . . . ?
Mg1 N4 C12 C13 162.84(15) . . . . ?
C10 C11 C12 N4 -12.4(4) . . . . ?
C10 C11 C12 C13 167.7(2) . . . . ?
C10 N3 C14 C15 -84.8(3) . . . . ?
Mg1 N3 C14 C15 89.4(2) . . . . ?
C10 N3 C14 C19 97.5(3) . . . . ?
Mg1 N3 C14 C19 -88.4(2) . . . . ?
C19 C14 C15 C16 0.8(3) . . . . ?
N3 C14 C15 C16 -176.94(19) . . . . ?
C19 C14 C15 C20 -179.3(2) . . . . ?
N3 C14 C15 C20 2.9(3) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C20 C15 C16 C17 179.6(2) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C17 C18 C19 C23 -179.8(3) . . . . ?
C15 C14 C19 C18 -0.4(4) . . . . ?
N3 C14 C19 C18 177.4(2) . . . . ?
C15 C14 C19 C23 179.0(2) . . . . ?
N3 C14 C19 C23 -3.2(4) . . . . ?
C16 C15 C20 C21 58.6(3) . . . . ?
C14 C15 C20 C21 -121.2(2) . . . . ?
C16 C15 C20 C22 -64.0(3) . . . . ?
C14 C15 C20 C22 116.1(2) . . . . ?
C18 C19 C23 C25 95.2(3) . . . . ?
C14 C19 C23 C25 -84.3(3) . . . . ?
C18 C19 C23 C24 -30.7(4) . . . . ?
C14 C19 C23 C24 149.8(3) . . . . ?
C12 N4 C26 C27 -93.0(2) . . . . ?
Mg1 N4 C26 C27 93.1(2) . . . . ?
C12 N4 C26 C31 88.5(2) . . . . ?
Mg1 N4 C26 C31 -85.3(2) . . . . ?
C31 C26 C27 C28 -0.4(3) . . . . ?
N4 C26 C27 C28 -178.8(2) . . . . ?
C31 C26 C27 C32 -178.1(2) . . . . ?
N4 C26 C27 C32 3.5(3) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C32 C27 C28 C29 178.5(2) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C30 C31 C26 1.1(3) . . . . ?
C29 C30 C31 C35 -176.4(2) . . . . ?
C27 C26 C31 C30 -0.5(3) . . . . ?
N4 C26 C31 C30 177.88(19) . . . . ?
C27 C26 C31 C35 176.84(19) . . . . ?
N4 C26 C31 C35 -4.8(3) . . . . ?
C28 C27 C32 C34 -89.9(3) . . . . ?
C26 C27 C32 C34 87.8(3) . . . . ?
C28 C27 C32 C33 33.7(3) . . . . ?
C26 C27 C32 C33 -148.7(2) . . . . ?
C30 C31 C35 C36 -59.7(3) . . . . ?
C26 C31 C35 C36 123.0(2) . . . . ?
C30 C31 C35 C37 62.3(3) . . . . ?
C26 C31 C35 C37 -115.0(2) . . . . ?
C1 N1 B1 N2 -174.9(2) . . . . ?
C4 N1 B1 N2 71.3(2) . . . . ?
Mg1 N1 B1 N2 -54.0(2) . . . . ?
C8 N2 B1 N1 -81.3(2) . . . . ?
C5 N2 B1 N1 167.05(18) . . . . ?
B2 N2 B1 N1 46.0(2) . . . . ?
C8 N2 B2 Mg1 113.92(17) . . . . ?
C5 N2 B2 Mg1 -135.58(15) . . . . ?
B1 N2 B2 Mg1 -15.4(2) . . . . ?
N3 Mg1 B2 N2 114.37(14) . . . . ?
N4 Mg1 B2 N2 -135.80(13) . . . . ?
N1 Mg1 B2 N2 -9.98(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044

#===end

data_h09msh24
_database_code_depnum_ccdc_archive 'CCDC 810362'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H60 B Ca N3 O'
_chemical_formula_weight         613.77

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbna

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

_cell_length_a                   16.7840(3)
_cell_length_b                   16.8370(3)
_cell_length_c                   26.3590(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7448.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    125142
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    0.199
# Absorption correction

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_T_max  1.217
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65424
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_av_sigmaI/netI    0.1453
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8520
_reflns_number_gt                4770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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.

Hydrogens attached to B1 located and refined at a distance of
0.98\%A from the parent atom.

55:45 disorder modelled for atoms C15-17, C30-33 and C35-36. Some ADPs
for fractional occupancy carbons were restrained in the final least-squares
cycles.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+7.4891P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8520
_refine_ls_number_parameters     487
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2466
_refine_ls_wR_factor_gt          0.1921
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.023
_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
Ca1 Ca 0.24909(4) 0.02481(3) 0.15510(2) 0.02642(19) Uani 1 1 d . B .
O1 O 0.14396(14) 0.04760(13) 0.21270(9) 0.0380(6) Uani 1 1 d . B .
N1 N 0.17555(17) -0.03572(16) 0.09004(10) 0.0322(6) Uani 1 1 d . B .
N2 N 0.27312(17) -0.10905(15) 0.17534(10) 0.0293(6) Uani 1 1 d . . .
N3 N 0.34758(18) 0.11468(17) 0.12195(11) 0.0392(7) Uani 1 1 d . . .
C1 C 0.0635(3) -0.1208(3) 0.06462(17) 0.0749(16) Uani 1 1 d . . .
H1E H 0.0624 -0.0843 0.0356 0.112 Uiso 1 1 calc R . .
H1D H 0.0146 -0.1146 0.0845 0.112 Uiso 1 1 calc R . .
H1F H 0.0674 -0.1756 0.0523 0.112 Uiso 1 1 calc R . .
C2 C 0.1350(2) -0.1020(2) 0.09770(12) 0.0371(8) Uani 1 1 d . . .
C3 C 0.1523(2) -0.1582(2) 0.13560(12) 0.0353(8) Uani 1 1 d . . .
H3 H 0.1129 -0.1981 0.1399 0.042 Uiso 1 1 calc R . .
C4 C 0.2183(2) -0.16511(19) 0.16832(12) 0.0320(7) Uani 1 1 d . . .
C5 C 0.2242(3) -0.2446(2) 0.19547(15) 0.0476(10) Uani 1 1 d . . .
H5A H 0.2770 -0.2676 0.1897 0.071 Uiso 1 1 calc R . .
H5B H 0.1833 -0.2807 0.1823 0.071 Uiso 1 1 calc R . .
H5C H 0.2159 -0.2367 0.2319 0.071 Uiso 1 1 calc R . .
C6 C 0.1635(2) 0.0112(2) 0.04560(12) 0.0348(8) Uani 1 1 d . . .
C7 C 0.1161(2) 0.0799(2) 0.04769(13) 0.0360(8) Uani 1 1 d . B .
C8 C 0.1124(2) 0.1288(2) 0.00505(15) 0.0484(10) Uani 1 1 d . . .
H8 H 0.0808 0.1755 0.0063 0.058 Uiso 1 1 calc R B .
C9 C 0.1533(3) 0.1112(3) -0.03876(15) 0.0604(12) Uani 1 1 d . B .
H9 H 0.1500 0.1453 -0.0674 0.073 Uiso 1 1 calc R . .
C10 C 0.1989(3) 0.0438(3) -0.04044(15) 0.0677(14) Uani 1 1 d . . .
H10 H 0.2269 0.0318 -0.0708 0.081 Uiso 1 1 calc R B .
C11 C 0.2058(3) -0.0080(3) 0.00066(14) 0.0535(11) Uani 1 1 d . A .
C12 C 0.0674(2) 0.1003(2) 0.09420(14) 0.0411(9) Uani 1 1 d . . .
H12 H 0.0823 0.0620 0.1216 0.049 Uiso 1 1 calc R B .
C13 C 0.0830(4) 0.1840(3) 0.1142(2) 0.0892(19) Uani 1 1 d . B .
H13A H 0.1394 0.1894 0.1230 0.134 Uiso 1 1 calc R . .
H13B H 0.0503 0.1934 0.1444 0.134 Uiso 1 1 calc R . .
H13C H 0.0692 0.2229 0.0880 0.134 Uiso 1 1 calc R . .
C14 C -0.0222(3) 0.0915(4) 0.0846(2) 0.098(2) Uani 1 1 d . B .
H14A H -0.0387 0.1290 0.0581 0.147 Uiso 1 1 calc R . .
H14B H -0.0514 0.1028 0.1159 0.147 Uiso 1 1 calc R . .
H14C H -0.0337 0.0372 0.0735 0.147 Uiso 1 1 calc R . .
C15 C 0.2499(5) -0.0942(5) -0.0022(3) 0.046(3) Uani 0.55 1 d PD A 1
H15 H 0.2418 -0.1223 0.0308 0.055 Uiso 0.55 1 calc PR A 1
C16 C 0.3384(5) -0.0783(5) -0.0092(3) 0.078(3) Uani 0.55 1 d PRD A 1
H16D H 0.3580 -0.0459 0.0190 0.118 Uiso 0.55 1 calc PR A 1
H16E H 0.3470 -0.0500 -0.0412 0.118 Uiso 0.55 1 calc PR A 1
H16F H 0.3673 -0.1289 -0.0099 0.118 Uiso 0.55 1 calc PR A 1
C17 C 0.2220(7) -0.1489(6) -0.0453(4) 0.075(3) Uani 0.55 1 d PD A 1
H17D H 0.1656 -0.1619 -0.0406 0.112 Uiso 0.55 1 calc PR A 1
H17E H 0.2536 -0.1978 -0.0450 0.112 Uiso 0.55 1 calc PR A 1
H17F H 0.2291 -0.1218 -0.0779 0.112 Uiso 0.55 1 calc PR A 1
C18 C 0.3428(2) -0.12953(18) 0.20425(13) 0.0355(8) Uani 1 1 d . . .
C19 C 0.4113(2) -0.15581(19) 0.17805(15) 0.0412(9) Uani 1 1 d . . .
C20 C 0.4763(3) -0.1810(2) 0.2064(2) 0.0581(12) Uani 1 1 d . . .
H20 H 0.5221 -0.2006 0.1893 0.070 Uiso 1 1 calc R . .
C21 C 0.4759(3) -0.1783(2) 0.2587(2) 0.0639(14) Uani 1 1 d . . .
H21 H 0.5201 -0.1980 0.2774 0.077 Uiso 1 1 calc R . .
C22 C 0.4121(3) -0.1474(2) 0.28339(17) 0.0570(12) Uani 1 1 d . . .
H22 H 0.4137 -0.1435 0.3193 0.068 Uiso 1 1 calc R . .
C23 C 0.3440(2) -0.1212(2) 0.25775(14) 0.0432(9) Uani 1 1 d . . .
C24 C 0.4137(2) -0.1555(2) 0.12015(16) 0.0522(10) Uani 1 1 d . . .
H24 H 0.3756 -0.1138 0.1083 0.063 Uiso 1 1 calc R . .
C25 C 0.4966(3) -0.1338(3) 0.0990(2) 0.0729(14) Uani 1 1 d . . .
H25A H 0.5154 -0.0848 0.1151 0.109 Uiso 1 1 calc R . .
H25B H 0.4930 -0.1260 0.0623 0.109 Uiso 1 1 calc R . .
H25C H 0.5341 -0.1770 0.1063 0.109 Uiso 1 1 calc R . .
C26 C 0.3865(4) -0.2344(3) 0.0978(2) 0.0893(18) Uani 1 1 d . . .
H26A H 0.4206 -0.2772 0.1106 0.134 Uiso 1 1 calc R . .
H26B H 0.3901 -0.2321 0.0607 0.134 Uiso 1 1 calc R . .
H26C H 0.3311 -0.2446 0.1078 0.134 Uiso 1 1 calc R . .
C27 C 0.2764(3) -0.0831(3) 0.28623(14) 0.0519(10) Uani 1 1 d . . .
H27 H 0.2344 -0.0690 0.2609 0.062 Uiso 1 1 calc R . .
C28 C 0.3028(4) -0.0062(3) 0.31192(16) 0.0711(15) Uani 1 1 d . . .
H28A H 0.3372 -0.0188 0.3409 0.107 Uiso 1 1 calc R . .
H28B H 0.2559 0.0230 0.3237 0.107 Uiso 1 1 calc R . .
H28C H 0.3324 0.0264 0.2876 0.107 Uiso 1 1 calc R . .
C29 C 0.2379(3) -0.1384(3) 0.32566(18) 0.0714(15) Uani 1 1 d . . .
H29A H 0.2174 -0.1860 0.3087 0.107 Uiso 1 1 calc R . .
H29B H 0.1939 -0.1106 0.3425 0.107 Uiso 1 1 calc R . .
H29C H 0.2778 -0.1538 0.3510 0.107 Uiso 1 1 calc R . .
C30 C 0.3371(7) 0.1698(7) 0.0801(4) 0.045(3) Uani 0.55 1 d PU B 1
H30C H 0.3557 0.2233 0.0901 0.054 Uiso 0.55 1 calc PR B 1
H30D H 0.2800 0.1734 0.0710 0.054 Uiso 0.55 1 calc PR B 1
C31 C 0.3835(7) 0.1412(5) 0.0359(3) 0.048(2) Uani 0.55 1 d PU B 1
H31A H 0.4168 0.1845 0.0219 0.057 Uiso 0.55 1 calc PR B 1
H31B H 0.3474 0.1218 0.0089 0.057 Uiso 0.55 1 calc PR B 1
C32 C 0.4355(5) 0.0739(6) 0.0557(3) 0.055(2) Uani 0.55 1 d PU B 1
H32A H 0.4908 0.0791 0.0431 0.066 Uiso 0.55 1 calc PR B 1
H32B H 0.4141 0.0217 0.0452 0.066 Uiso 0.55 1 calc PR B 1
C33 C 0.4324(8) 0.0834(8) 0.1140(4) 0.047(3) Uani 0.55 1 d PU B 1
H33A H 0.4406 0.0319 0.1314 0.057 Uiso 0.55 1 calc PR B 1
H33B H 0.4727 0.1219 0.1261 0.057 Uiso 0.55 1 calc PR B 1
C34 C 0.0784(2) -0.0079(2) 0.22164(14) 0.0461(10) Uani 1 1 d . . .
H34A H 0.0538 -0.0238 0.1891 0.055 Uiso 1 1 calc R C 1
H34B H 0.0981 -0.0562 0.2390 0.055 Uiso 1 1 calc R C 1
C35 C 0.0206(5) 0.0328(5) 0.2532(4) 0.055(2) Uani 0.55 1 d PU D 1
H35A H -0.0098 -0.0051 0.2745 0.066 Uiso 0.55 1 calc PR D 1
H35B H -0.0170 0.0645 0.2326 0.066 Uiso 0.55 1 calc PR D 1
C36 C 0.0783(6) 0.0898(6) 0.2878(3) 0.054(2) Uani 0.55 1 d PU D 1
H36A H 0.0491 0.1358 0.3020 0.065 Uiso 0.55 1 calc PR D 1
H36B H 0.1045 0.0599 0.3155 0.065 Uiso 0.55 1 calc PR D 1
C37 C 0.1366(3) 0.1145(2) 0.24739(18) 0.0621(13) Uani 1 1 d . . .
H37A H 0.1168 0.1620 0.2292 0.075 Uiso 1 1 calc R D 1
H37B H 0.1889 0.1272 0.2627 0.075 Uiso 1 1 calc R D 1
B1 B 0.3411(3) 0.1414(3) 0.17740(18) 0.0451(11) Uani 1 1 d D B .
H1A H 0.3768(19) 0.1881(16) 0.1881(12) 0.043(10) Uiso 1 1 d D . .
H1B H 0.2844(15) 0.155(3) 0.1863(17) 0.074(14) Uiso 1 1 d D . .
H1C H 0.352(3) 0.0931(18) 0.2001(13) 0.065(13) Uiso 1 1 d D . .
C15A C 0.2675(7) -0.0659(7) -0.0029(5) 0.038(3) Uani 0.45 1 d PD A 2
H15A H 0.2916 -0.0727 0.0315 0.046 Uiso 0.45 1 calc PR A 2
C16A C 0.3355(6) -0.0547(6) -0.0414(3) 0.052(3) Uani 0.45 1 d PD A 2
H16A H 0.3711 -0.1007 -0.0402 0.078 Uiso 0.45 1 calc PR A 2
H16B H 0.3655 -0.0065 -0.0329 0.078 Uiso 0.45 1 calc PR A 2
H16C H 0.3132 -0.0495 -0.0756 0.078 Uiso 0.45 1 calc PR A 2
C17A C 0.2224(7) -0.1418(7) -0.0161(4) 0.052(3) Uani 0.45 1 d PD A 2
H17A H 0.2602 -0.1858 -0.0198 0.078 Uiso 0.45 1 calc PR A 2
H17B H 0.1935 -0.1343 -0.0481 0.078 Uiso 0.45 1 calc PR A 2
H17C H 0.1845 -0.1541 0.0111 0.078 Uiso 0.45 1 calc PR A 2
C30A C 0.3182(9) 0.1836(9) 0.0888(6) 0.049(4) Uani 0.45 1 d PU B 2
H30A H 0.3440 0.2342 0.0986 0.059 Uiso 0.45 1 calc PR B 2
H30B H 0.2596 0.1897 0.0912 0.059 Uiso 0.45 1 calc PR B 2
C31A C 0.3440(9) 0.1568(8) 0.0346(5) 0.069(4) Uani 0.45 1 d PU B 2
H31C H 0.3061 0.1180 0.0200 0.083 Uiso 0.45 1 calc PR B 2
H31D H 0.3492 0.2027 0.0113 0.083 Uiso 0.45 1 calc PR B 2
C32A C 0.4248(10) 0.1189(10) 0.0458(5) 0.076(4) Uani 0.45 1 d PU B 2
H32C H 0.4338 0.0728 0.0231 0.091 Uiso 0.45 1 calc PR B 2
H32D H 0.4682 0.1578 0.0404 0.091 Uiso 0.45 1 calc PR B 2
C33A C 0.4229(12) 0.0926(11) 0.1000(6) 0.061(5) Uani 0.45 1 d PU B 2
H33C H 0.4300 0.0343 0.1020 0.074 Uiso 0.45 1 calc PR B 2
H33D H 0.4669 0.1181 0.1190 0.074 Uiso 0.45 1 calc PR B 2
C35A C 0.0498(7) 0.0142(6) 0.2754(4) 0.055(3) Uani 0.45 1 d PU D 2
H35C H 0.0878 -0.0030 0.3020 0.066 Uiso 0.45 1 calc PR D 2
H35D H -0.0039 -0.0069 0.2829 0.066 Uiso 0.45 1 calc PR D 2
C36A C 0.0496(9) 0.1059(8) 0.2681(6) 0.074(4) Uani 0.45 1 d PU D 2
H36C H 0.0419 0.1346 0.3005 0.089 Uiso 0.45 1 calc PR D 2
H36D H 0.0093 0.1233 0.2431 0.089 Uiso 0.45 1 calc PR D 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
Ca1 0.0265(4) 0.0260(3) 0.0268(3) 0.0012(2) -0.0010(3) -0.0013(3)
O1 0.0340(15) 0.0370(12) 0.0431(13) -0.0108(10) 0.0086(11) -0.0083(10)
N1 0.0328(17) 0.0362(14) 0.0274(13) -0.0003(11) -0.0064(12) 0.0064(12)
N2 0.0297(15) 0.0286(13) 0.0296(13) -0.0014(11) -0.0049(12) 0.0031(11)
N3 0.0369(18) 0.0370(15) 0.0438(16) 0.0054(13) 0.0016(14) -0.0059(13)
C1 0.047(3) 0.122(4) 0.056(3) 0.031(3) -0.024(2) -0.041(3)
C2 0.0271(19) 0.055(2) 0.0297(16) -0.0009(15) -0.0061(14) 0.0013(16)
C3 0.030(2) 0.0424(18) 0.0333(17) -0.0003(15) -0.0017(15) -0.0031(15)
C4 0.036(2) 0.0288(16) 0.0316(16) -0.0012(13) -0.0032(15) 0.0009(14)
C5 0.057(3) 0.0314(17) 0.055(2) 0.0081(16) -0.014(2) -0.0046(17)
C6 0.033(2) 0.0432(19) 0.0281(15) 0.0028(14) -0.0088(14) 0.0014(15)
C7 0.035(2) 0.0373(17) 0.0355(17) 0.0053(14) -0.0079(15) -0.0010(15)
C8 0.049(3) 0.047(2) 0.049(2) 0.0151(18) -0.0110(19) -0.0039(18)
C9 0.051(3) 0.089(3) 0.041(2) 0.029(2) -0.011(2) -0.006(2)
C10 0.050(3) 0.122(4) 0.031(2) 0.013(2) -0.0042(19) 0.012(3)
C11 0.043(3) 0.086(3) 0.0318(18) 0.0001(19) -0.0042(17) 0.018(2)
C12 0.046(2) 0.0353(18) 0.0417(19) 0.0011(15) -0.0106(17) 0.0078(16)
C13 0.098(5) 0.051(3) 0.119(5) -0.027(3) 0.033(4) 0.000(3)
C14 0.061(4) 0.164(6) 0.068(3) -0.025(4) 0.011(3) -0.025(4)
C15 0.047(6) 0.053(8) 0.038(4) -0.007(5) 0.010(4) 0.003(6)
C16 0.044(6) 0.078(7) 0.114(9) -0.008(6) 0.006(6) 0.010(5)
C17 0.081(7) 0.074(7) 0.070(6) -0.019(6) 0.023(6) 0.000(5)
C18 0.039(2) 0.0238(15) 0.0436(19) 0.0065(14) -0.0144(16) 0.0009(14)
C19 0.037(2) 0.0280(16) 0.059(2) 0.0008(16) -0.0105(18) 0.0054(15)
C20 0.042(3) 0.035(2) 0.097(4) 0.006(2) -0.020(2) 0.0026(17)
C21 0.053(3) 0.041(2) 0.097(4) 0.021(2) -0.043(3) -0.008(2)
C22 0.066(3) 0.047(2) 0.058(2) 0.019(2) -0.033(2) -0.014(2)
C23 0.051(3) 0.0357(18) 0.042(2) 0.0086(15) -0.0199(18) -0.0042(17)
C24 0.040(2) 0.054(2) 0.063(3) -0.012(2) 0.001(2) 0.0130(19)
C25 0.050(3) 0.077(3) 0.092(4) -0.005(3) 0.009(3) 0.012(2)
C26 0.092(5) 0.085(4) 0.090(4) -0.039(3) 0.011(3) -0.013(3)
C27 0.067(3) 0.060(2) 0.0287(17) 0.0048(17) -0.0118(18) -0.004(2)
C28 0.114(5) 0.059(3) 0.040(2) 0.004(2) 0.008(3) -0.016(3)
C29 0.083(4) 0.079(3) 0.052(2) 0.006(2) -0.003(2) -0.031(3)
C30 0.046(5) 0.039(4) 0.048(4) 0.006(3) 0.006(3) -0.002(3)
C31 0.051(4) 0.048(3) 0.043(3) 0.017(3) 0.012(3) 0.011(3)
C32 0.052(4) 0.061(4) 0.051(4) -0.003(3) -0.002(3) 0.007(3)
C33 0.038(4) 0.055(4) 0.049(4) 0.001(4) 0.006(4) 0.002(3)
C34 0.044(2) 0.049(2) 0.046(2) -0.0070(17) 0.0137(18) -0.0171(18)
C35 0.045(4) 0.055(4) 0.064(4) -0.010(3) 0.016(3) -0.001(3)
C36 0.055(4) 0.058(4) 0.048(4) -0.017(3) 0.011(3) 0.003(3)
C37 0.069(3) 0.044(2) 0.073(3) -0.027(2) 0.033(2) -0.014(2)
B1 0.043(3) 0.043(2) 0.050(2) -0.005(2) -0.004(2) -0.016(2)
C15A 0.035(8) 0.043(7) 0.037(5) 0.002(5) -0.003(4) 0.004(5)
C16A 0.048(6) 0.072(7) 0.036(5) 0.007(5) 0.015(4) 0.011(5)
C17A 0.057(7) 0.052(6) 0.047(6) -0.007(6) 0.020(6) 0.018(5)
C30A 0.053(6) 0.044(5) 0.050(5) 0.007(4) 0.008(4) -0.007(4)
C31A 0.069(5) 0.073(5) 0.065(5) 0.008(4) -0.001(4) -0.013(4)
C32A 0.075(6) 0.080(5) 0.073(5) -0.002(4) 0.005(4) -0.008(4)
C33A 0.055(6) 0.068(6) 0.061(6) 0.004(4) 0.008(4) 0.002(4)
C35A 0.055(5) 0.055(4) 0.055(4) -0.002(4) 0.014(4) -0.008(4)
C36A 0.075(6) 0.068(5) 0.080(5) -0.008(4) 0.020(4) 0.000(4)

_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
Ca1 N1 2.346(3) . ?
Ca1 N2 2.351(3) . ?
Ca1 O1 2.359(2) . ?
Ca1 N3 2.405(3) . ?
Ca1 B1 2.566(4) . ?
Ca1 C6 3.232(3) . ?
Ca1 H1B 2.42(5) . ?
Ca1 H1C 2.39(4) . ?
O1 C37 1.455(4) . ?
O1 C34 1.463(4) . ?
N1 C2 1.322(4) . ?
N1 C6 1.427(4) . ?
N2 C4 1.331(4) . ?
N2 C18 1.438(4) . ?
N3 C33A 1.439(19) . ?
N3 C30 1.453(12) . ?
N3 C33 1.533(13) . ?
N3 C30A 1.533(15) . ?
N3 B1 1.533(6) . ?
C1 C2 1.517(5) . ?
C1 H1E 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1F 0.9800 . ?
C2 C3 1.406(5) . ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.521(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.407(5) . ?
C6 C11 1.418(5) . ?
C7 C8 1.394(5) . ?
C7 C12 1.513(5) . ?
C8 C9 1.376(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(6) . ?
C10 H10 0.9500 . ?
C11 C15A 1.426(13) . ?
C11 C15 1.631(9) . ?
C12 C13 1.527(6) . ?
C12 C14 1.531(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5217 . ?
C15 C17 1.536(10) . ?
C15 H15 1.0000 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 C19 1.411(5) . ?
C18 C23 1.418(5) . ?
C19 C20 1.388(5) . ?
C19 C24 1.527(6) . ?
C20 C21 1.381(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.356(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(5) . ?
C22 H22 0.9500 . ?
C23 C27 1.504(6) . ?
C24 C26 1.523(6) . ?
C24 C25 1.542(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(6) . ?
C27 C29 1.538(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.480(14) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C31 C32 1.522(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.545(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.450(8) . ?
C34 C35A 1.542(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.641(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.504(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C36A 1.565(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
B1 H1A 1.028(18) . ?
B1 H1B 1.008(19) . ?
B1 H1C 1.026(19) . ?
C15A C17A 1.526(11) . ?
C15A C16A 1.537(11) . ?
C15A H15A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C30A C31A 1.561(19) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.528(19) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.50(2) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C35A C36A 1.555(17) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ca1 N2 80.77(9) . . ?
N1 Ca1 O1 98.49(9) . . ?
N2 Ca1 O1 97.95(9) . . ?
N1 Ca1 N3 111.67(10) . . ?
N2 Ca1 N3 124.58(10) . . ?
O1 Ca1 N3 130.20(9) . . ?
N1 Ca1 B1 144.73(13) . . ?
N2 Ca1 B1 125.32(14) . . ?
O1 Ca1 B1 100.27(13) . . ?
N3 Ca1 B1 35.74(13) . . ?
N1 Ca1 C6 23.43(9) . . ?
N2 Ca1 C6 102.16(9) . . ?
O1 Ca1 C6 104.72(9) . . ?
N3 Ca1 C6 91.47(10) . . ?
B1 Ca1 C6 121.76(13) . . ?
N1 Ca1 H1B 140.5(10) . . ?
N2 Ca1 H1B 138.7(10) . . ?
O1 Ca1 H1B 79.4(6) . . ?
N3 Ca1 H1B 52.0(8) . . ?
B1 Ca1 H1B 23.1(5) . . ?
C6 Ca1 H1B 118.5(11) . . ?
N1 Ca1 H1C 162.3(9) . . ?
N2 Ca1 H1C 103.0(6) . . ?
O1 Ca1 H1C 98.1(10) . . ?
N3 Ca1 H1C 51.8(7) . . ?
B1 Ca1 H1C 23.6(5) . . ?
C6 Ca1 H1C 143.0(7) . . ?
H1B Ca1 H1C 38.5(10) . . ?
C37 O1 C34 109.2(3) . . ?
C37 O1 Ca1 126.4(2) . . ?
C34 O1 Ca1 124.24(19) . . ?
C2 N1 C6 121.3(3) . . ?
C2 N1 Ca1 121.7(2) . . ?
C6 N1 Ca1 115.7(2) . . ?
C4 N2 C18 117.8(3) . . ?
C4 N2 Ca1 122.0(2) . . ?
C18 N2 Ca1 119.32(19) . . ?
C33A N3 C30 88.0(8) . . ?
C33A N3 C33 16.3(8) . . ?
C30 N3 C33 103.2(7) . . ?
C33A N3 C30A 104.4(9) . . ?
C30 N3 C30A 17.3(7) . . ?
C33 N3 C30A 118.7(8) . . ?
C33A N3 B1 121.4(7) . . ?
C30 N3 B1 121.9(5) . . ?
C33 N3 B1 107.3(5) . . ?
C30A N3 B1 107.3(6) . . ?
C33A N3 Ca1 126.0(8) . . ?
C30 N3 Ca1 126.5(5) . . ?
C33 N3 Ca1 118.2(5) . . ?
C30A N3 Ca1 117.5(6) . . ?
B1 N3 Ca1 77.9(2) . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1E C1 H1D 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
N1 C2 C3 124.7(3) . . ?
N1 C2 C1 119.7(3) . . ?
C3 C2 C1 115.6(3) . . ?
C2 C3 C4 130.8(3) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 H3 114.6 . . ?
N2 C4 C3 124.7(3) . . ?
N2 C4 C5 121.0(3) . . ?
C3 C4 C5 114.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.2(3) . . ?
C7 C6 N1 120.2(3) . . ?
C11 C6 N1 119.3(3) . . ?
C7 C6 Ca1 99.1(2) . . ?
C11 C6 Ca1 122.7(2) . . ?
N1 C6 Ca1 40.83(15) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C12 119.7(3) . . ?
C6 C7 C12 121.6(3) . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 122.6(4) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C6 117.7(4) . . ?
C10 C11 C15A 115.8(6) . . ?
C6 C11 C15A 125.1(6) . . ?
C10 C11 C15 123.9(5) . . ?
C6 C11 C15 117.9(4) . . ?
C15A C11 C15 19.7(5) . . ?
C7 C12 C13 113.4(4) . . ?
C7 C12 C14 112.0(3) . . ?
C13 C12 C14 108.3(4) . . ?
C7 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 108.2(6) . . ?
C16 C15 C11 107.0(4) . . ?
C17 C15 C11 115.4(7) . . ?
C16 C15 H15 108.7 . . ?
C17 C15 H15 108.7 . . ?
C11 C15 H15 108.7 . . ?
C15 C16 H16D 109.5 . . ?
C15 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
C15 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C15 C17 H17D 109.5 . . ?
C15 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C15 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C19 C18 C23 120.4(3) . . ?
C19 C18 N2 118.6(3) . . ?
C23 C18 N2 121.0(3) . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 C24 121.1(4) . . ?
C18 C19 C24 120.7(3) . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 122.3(4) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C18 117.5(4) . . ?
C22 C23 C27 120.7(4) . . ?
C18 C23 C27 121.9(3) . . ?
C26 C24 C19 112.1(4) . . ?
C26 C24 C25 109.7(4) . . ?
C19 C24 C25 112.7(4) . . ?
C26 C24 H24 107.4 . . ?
C19 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.3(4) . . ?
C23 C27 C29 113.4(4) . . ?
C28 C27 C29 109.6(3) . . ?
C23 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 109.0(8) . . ?
N3 C30 H30C 109.9 . . ?
C31 C30 H30C 109.9 . . ?
N3 C30 H30D 109.9 . . ?
C31 C30 H30D 109.9 . . ?
H30C C30 H30D 108.3 . . ?
C30 C31 C32 106.0(8) . . ?
C30 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 104.1(8) . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
N3 C33 C32 101.7(8) . . ?
N3 C33 H33A 111.4 . . ?
C32 C33 H33A 111.4 . . ?
N3 C33 H33B 111.4 . . ?
C32 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
C35 C34 O1 107.1(4) . . ?
C35 C34 C35A 31.9(5) . . ?
O1 C34 C35A 103.2(5) . . ?
C35 C34 H34A 110.3 . . ?
O1 C34 H34A 110.3 . . ?
C35A C34 H34A 137.2 . . ?
C35 C34 H34B 110.3 . . ?
O1 C34 H34B 110.3 . . ?
C35A C34 H34B 83.0 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 C36 101.5(6) . . ?
C34 C35 H35A 111.5 . . ?
C36 C35 H35A 111.5 . . ?
C34 C35 H35B 111.5 . . ?
C36 C35 H35B 111.5 . . ?
H35A C35 H35B 109.3 . . ?
C37 C36 C35 98.7(6) . . ?
C37 C36 H36A 112.0 . . ?
C35 C36 H36A 112.0 . . ?
C37 C36 H36B 112.0 . . ?
C35 C36 H36B 112.0 . . ?
H36A C36 H36B 109.7 . . ?
O1 C37 C36 106.7(4) . . ?
O1 C37 C36A 103.1(6) . . ?
C36 C37 C36A 28.5(5) . . ?
O1 C37 H37A 110.4 . . ?
C36 C37 H37A 110.4 . . ?
C36A C37 H37A 86.1 . . ?
O1 C37 H37B 110.4 . . ?
C36 C37 H37B 110.4 . . ?
C36A C37 H37B 134.9 . . ?
H37A C37 H37B 108.6 . . ?
N3 B1 Ca1 66.40(18) . . ?
N3 B1 H1A 116(2) . . ?
Ca1 B1 H1A 177(2) . . ?
N3 B1 H1B 111(3) . . ?
Ca1 B1 H1B 70(3) . . ?
H1A B1 H1B 108(3) . . ?
N3 B1 H1C 108(2) . . ?
Ca1 B1 H1C 68(2) . . ?
H1A B1 H1C 110(3) . . ?
H1B B1 H1C 102(4) . . ?
C11 C15A C17A 103.1(9) . . ?
C11 C15A C16A 119.9(9) . . ?
C17A C15A C16A 108.8(10) . . ?
C11 C15A H15A 108.2 . . ?
C17A C15A H15A 108.2 . . ?
C16A C15A H15A 108.2 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N3 C30A C31A 102.4(10) . . ?
N3 C30A H30A 111.3 . . ?
C31A C30A H30A 111.3 . . ?
N3 C30A H30B 111.3 . . ?
C31A C30A H30B 111.3 . . ?
H30A C30A H30B 109.2 . . ?
C32A C31A C30A 101.0(11) . . ?
C32A C31A H31C 111.6 . . ?
C30A C31A H31C 111.6 . . ?
C32A C31A H31D 111.6 . . ?
C30A C31A H31D 111.6 . . ?
H31C C31A H31D 109.4 . . ?
C33A C32A C31A 106.8(13) . . ?
C33A C32A H32C 110.4 . . ?
C31A C32A H32C 110.4 . . ?
C33A C32A H32D 110.4 . . ?
C31A C32A H32D 110.4 . . ?
H32C C32A H32D 108.6 . . ?
N3 C33A C32A 109.0(13) . . ?
N3 C33A H33C 109.9 . . ?
C32A C33A H33C 109.9 . . ?
N3 C33A H33D 109.9 . . ?
C32A C33A H33D 109.9 . . ?
H33C C33A H33D 108.3 . . ?
C34 C35A C36A 97.2(8) . . ?
C34 C35A H35C 112.3 . . ?
C36A C35A H35C 112.3 . . ?
C34 C35A H35D 112.3 . . ?
C36A C35A H35D 112.3 . . ?
H35C C35A H35D 109.9 . . ?
C35A C36A C37 97.6(9) . . ?
C35A C36A H36C 112.2 . . ?
C37 C36A H36C 112.2 . . ?
C35A C36A H36D 112.2 . . ?
C37 C36A H36D 112.2 . . ?
H36C C36A H36D 109.8 . . ?

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
N1 Ca1 O1 C37 -146.4(3) . . . . ?
N2 Ca1 O1 C37 131.8(3) . . . . ?
N3 Ca1 O1 C37 -18.5(4) . . . . ?
B1 Ca1 O1 C37 3.6(3) . . . . ?
C6 Ca1 O1 C37 -123.3(3) . . . . ?
N1 Ca1 O1 C34 38.6(3) . . . . ?
N2 Ca1 O1 C34 -43.1(3) . . . . ?
N3 Ca1 O1 C34 166.6(3) . . . . ?
B1 Ca1 O1 C34 -171.4(3) . . . . ?
C6 Ca1 O1 C34 61.7(3) . . . . ?
N2 Ca1 N1 C2 37.0(3) . . . . ?
O1 Ca1 N1 C2 -59.8(3) . . . . ?
N3 Ca1 N1 C2 160.6(3) . . . . ?
B1 Ca1 N1 C2 178.7(3) . . . . ?
C6 Ca1 N1 C2 -167.3(4) . . . . ?
N2 Ca1 N1 C6 -155.7(2) . . . . ?
O1 Ca1 N1 C6 107.6(2) . . . . ?
N3 Ca1 N1 C6 -32.0(3) . . . . ?
B1 Ca1 N1 C6 -14.0(4) . . . . ?
N1 Ca1 N2 C4 -34.7(2) . . . . ?
O1 Ca1 N2 C4 62.7(3) . . . . ?
N3 Ca1 N2 C4 -144.7(2) . . . . ?
B1 Ca1 N2 C4 171.3(3) . . . . ?
C6 Ca1 N2 C4 -44.3(3) . . . . ?
N1 Ca1 N2 C18 156.6(3) . . . . ?
O1 Ca1 N2 C18 -106.0(2) . . . . ?
N3 Ca1 N2 C18 46.6(3) . . . . ?
B1 Ca1 N2 C18 2.6(3) . . . . ?
C6 Ca1 N2 C18 146.9(2) . . . . ?
N1 Ca1 N3 C33A -77.7(8) . . . . ?
N2 Ca1 N3 C33A 16.0(8) . . . . ?
O1 Ca1 N3 C33A 159.4(8) . . . . ?
B1 Ca1 N3 C33A 120.2(9) . . . . ?
C6 Ca1 N3 C33A -89.9(8) . . . . ?
N1 Ca1 N3 C30 41.3(6) . . . . ?
N2 Ca1 N3 C30 135.0(6) . . . . ?
O1 Ca1 N3 C30 -81.7(6) . . . . ?
B1 Ca1 N3 C30 -120.9(7) . . . . ?
C6 Ca1 N3 C30 29.1(6) . . . . ?
N1 Ca1 N3 C33 -94.6(5) . . . . ?
N2 Ca1 N3 C33 -0.9(5) . . . . ?
O1 Ca1 N3 C33 142.5(5) . . . . ?
B1 Ca1 N3 C33 103.3(6) . . . . ?
C6 Ca1 N3 C33 -106.7(5) . . . . ?
N1 Ca1 N3 C30A 58.8(6) . . . . ?
N2 Ca1 N3 C30A 152.5(6) . . . . ?
O1 Ca1 N3 C30A -64.2(6) . . . . ?
B1 Ca1 N3 C30A -103.4(7) . . . . ?
C6 Ca1 N3 C30A 46.6(6) . . . . ?
N1 Ca1 N3 B1 162.2(2) . . . . ?
N2 Ca1 N3 B1 -104.1(2) . . . . ?
O1 Ca1 N3 B1 39.2(3) . . . . ?
C6 Ca1 N3 B1 150.0(2) . . . . ?
C6 N1 C2 C3 168.7(3) . . . . ?
Ca1 N1 C2 C3 -24.6(5) . . . . ?
C6 N1 C2 C1 -12.2(5) . . . . ?
Ca1 N1 C2 C1 154.5(3) . . . . ?
N1 C2 C3 C4 -9.7(6) . . . . ?
C1 C2 C3 C4 171.1(4) . . . . ?
C18 N2 C4 C3 -171.2(3) . . . . ?
Ca1 N2 C4 C3 19.9(5) . . . . ?
C18 N2 C4 C5 7.6(5) . . . . ?
Ca1 N2 C4 C5 -161.3(3) . . . . ?
C2 C3 C4 N2 12.4(6) . . . . ?
C2 C3 C4 C5 -166.4(4) . . . . ?
C2 N1 C6 C7 100.6(4) . . . . ?
Ca1 N1 C6 C7 -66.8(4) . . . . ?
C2 N1 C6 C11 -85.3(5) . . . . ?
Ca1 N1 C6 C11 107.3(3) . . . . ?
C2 N1 C6 Ca1 167.4(4) . . . . ?
N1 Ca1 C6 C7 126.4(4) . . . . ?
N2 Ca1 C6 C7 151.0(2) . . . . ?
O1 Ca1 C6 C7 49.3(2) . . . . ?
N3 Ca1 C6 C7 -83.1(2) . . . . ?
B1 Ca1 C6 C7 -63.0(3) . . . . ?
N1 Ca1 C6 C11 -98.4(4) . . . . ?
N2 Ca1 C6 C11 -73.9(3) . . . . ?
O1 Ca1 C6 C11 -175.6(3) . . . . ?
N3 Ca1 C6 C11 52.0(3) . . . . ?
B1 Ca1 C6 C11 72.1(4) . . . . ?
N2 Ca1 C6 N1 24.5(2) . . . . ?
O1 Ca1 C6 N1 -77.2(2) . . . . ?
N3 Ca1 C6 N1 150.4(2) . . . . ?
B1 Ca1 C6 N1 170.5(2) . . . . ?
C11 C6 C7 C8 -0.7(5) . . . . ?
N1 C6 C7 C8 173.3(3) . . . . ?
Ca1 C6 C7 C8 135.9(3) . . . . ?
C11 C6 C7 C12 177.3(3) . . . . ?
N1 C6 C7 C12 -8.6(5) . . . . ?
Ca1 C6 C7 C12 -46.1(3) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C12 C7 C8 C9 -177.6(4) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C9 C10 C11 C6 -0.1(7) . . . . ?
C9 C10 C11 C15A -167.4(7) . . . . ?
C9 C10 C11 C15 171.8(5) . . . . ?
C7 C6 C11 C10 0.6(6) . . . . ?
N1 C6 C11 C10 -173.5(4) . . . . ?
Ca1 C6 C11 C10 -125.7(4) . . . . ?
C7 C6 C11 C15A 166.6(7) . . . . ?
N1 C6 C11 C15A -7.6(8) . . . . ?
Ca1 C6 C11 C15A 40.3(8) . . . . ?
C7 C6 C11 C15 -171.8(4) . . . . ?
N1 C6 C11 C15 14.1(6) . . . . ?
Ca1 C6 C11 C15 61.9(5) . . . . ?
C8 C7 C12 C13 -55.2(5) . . . . ?
C6 C7 C12 C13 126.8(4) . . . . ?
C8 C7 C12 C14 67.8(5) . . . . ?
C6 C7 C12 C14 -110.3(5) . . . . ?
C10 C11 C15 C16 68.8(5) . . . . ?
C6 C11 C15 C16 -119.3(3) . . . . ?
C15A C11 C15 C16 -3(2) . . . . ?
C10 C11 C15 C17 -51.6(10) . . . . ?
C6 C11 C15 C17 120.2(8) . . . . ?
C15A C11 C15 C17 -123(3) . . . . ?
C4 N2 C18 C19 93.7(4) . . . . ?
Ca1 N2 C18 C19 -97.1(3) . . . . ?
C4 N2 C18 C23 -88.4(4) . . . . ?
Ca1 N2 C18 C23 80.8(3) . . . . ?
C23 C18 C19 C20 6.7(5) . . . . ?
N2 C18 C19 C20 -175.4(3) . . . . ?
C23 C18 C19 C24 -172.6(3) . . . . ?
N2 C18 C19 C24 5.3(5) . . . . ?
C18 C19 C20 C21 -2.1(6) . . . . ?
C24 C19 C20 C21 177.2(4) . . . . ?
C19 C20 C21 C22 -2.8(6) . . . . ?
C20 C21 C22 C23 3.1(6) . . . . ?
C21 C22 C23 C18 1.4(6) . . . . ?
C21 C22 C23 C27 -176.6(4) . . . . ?
C19 C18 C23 C22 -6.3(5) . . . . ?
N2 C18 C23 C22 175.8(3) . . . . ?
C19 C18 C23 C27 171.6(3) . . . . ?
N2 C18 C23 C27 -6.3(5) . . . . ?
C20 C19 C24 C26 88.8(5) . . . . ?
C18 C19 C24 C26 -91.9(4) . . . . ?
C20 C19 C24 C25 -35.6(5) . . . . ?
C18 C19 C24 C25 143.7(4) . . . . ?
C22 C23 C27 C28 62.6(5) . . . . ?
C18 C23 C27 C28 -115.3(4) . . . . ?
C22 C23 C27 C29 -61.5(5) . . . . ?
C18 C23 C27 C29 120.6(4) . . . . ?
C33A N3 C30 C31 25.8(11) . . . . ?
C33 N3 C30 C31 31.8(10) . . . . ?
C30A N3 C30 C31 -173(4) . . . . ?
B1 N3 C30 C31 152.1(7) . . . . ?
Ca1 N3 C30 C31 -109.1(8) . . . . ?
N3 C30 C31 C32 -10.3(12) . . . . ?
C30 C31 C32 C33 -15.3(12) . . . . ?
C33A N3 C33 C32 -18(4) . . . . ?
C30 N3 C33 C32 -39.9(9) . . . . ?
C30A N3 C33 C32 -48.0(11) . . . . ?
B1 N3 C33 C32 -169.7(6) . . . . ?
Ca1 N3 C33 C32 105.0(7) . . . . ?
C31 C32 C33 N3 33.5(10) . . . . ?
C37 O1 C34 C35 13.0(6) . . . . ?
Ca1 O1 C34 C35 -171.3(5) . . . . ?
C37 O1 C34 C35A -19.8(6) . . . . ?
Ca1 O1 C34 C35A 155.9(5) . . . . ?
O1 C34 C35 C36 -32.7(8) . . . . ?
C35A C34 C35 C36 54.7(10) . . . . ?
C34 C35 C36 C37 40.0(8) . . . . ?
C34 O1 C37 C36 15.1(6) . . . . ?
Ca1 O1 C37 C36 -160.5(5) . . . . ?
C34 O1 C37 C36A -14.2(7) . . . . ?
Ca1 O1 C37 C36A 170.2(6) . . . . ?
C35 C36 C37 O1 -32.9(7) . . . . ?
C35 C36 C37 C36A 54.0(13) . . . . ?
C33A N3 B1 Ca1 -125.0(9) . . . . ?
C30 N3 B1 Ca1 125.6(6) . . . . ?
C33 N3 B1 Ca1 -116.0(6) . . . . ?
C30A N3 B1 Ca1 115.3(7) . . . . ?
N1 Ca1 B1 N3 -29.5(4) . . . . ?
N2 Ca1 B1 N3 101.9(2) . . . . ?
O1 Ca1 B1 N3 -150.6(2) . . . . ?
C6 Ca1 B1 N3 -36.0(3) . . . . ?
C10 C11 C15A C17A -103.7(8) . . . . ?
C6 C11 C15A C17A 90.1(10) . . . . ?
C15 C11 C15A C17A 15.5(17) . . . . ?
C10 C11 C15A C16A 17.4(14) . . . . ?
C6 C11 C15A C16A -148.8(9) . . . . ?
C15 C11 C15A C16A 137(3) . . . . ?
C33A N3 C30A C31A 38.5(13) . . . . ?
C30 N3 C30A C31A 19(3) . . . . ?
C33 N3 C30A C31A 46.9(12) . . . . ?
B1 N3 C30A C31A 168.6(8) . . . . ?
Ca1 N3 C30A C31A -106.3(9) . . . . ?
N3 C30A C31A C32A -38.3(12) . . . . ?
C30A C31A C32A C33A 25.1(15) . . . . ?
C30 N3 C33A C32A -17.6(13) . . . . ?
C33 N3 C33A C32A -176(5) . . . . ?
C30A N3 C33A C32A -23.2(16) . . . . ?
B1 N3 C33A C32A -144.3(10) . . . . ?
Ca1 N3 C33A C32A 117.7(11) . . . . ?
C31A C32A C33A N3 -1.7(18) . . . . ?
C35 C34 C35A C36A -56.2(11) . . . . ?
O1 C34 C35A C36A 45.2(9) . . . . ?
C34 C35A C36A C37 -52.0(10) . . . . ?
O1 C37 C36A C35A 41.8(10) . . . . ?
C36 C37 C36A C35A -59.0(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.079

#===end