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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_mo_fs237_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 N3 O3'
_chemical_formula_sum            'C29 H31 N3 O3'
_chemical_formula_weight         469.57

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   15.2374(13)
_cell_length_b                   14.6371(12)
_cell_length_c                   21.6658(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4832.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6147
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.31
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.164
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_max          0.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'

_exptl_special_details           
; 
The crystal was placed in the cold stream of an Oxford Cryosystems 
Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating 
at 100.0 (1) K.
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker SMART APEX II DUO CCD area-detector diffractometer 
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23541
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.34
_reflns_number_total             5447
_reflns_number_gt                4415
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'


_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^)+(0.0517P)^2^+2.0834P] 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         5447
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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
O1 O 0.21674(6) 0.34232(6) 0.32666(5) 0.0177(2) Uani 1 1 d . . .
O2 O 0.22993(8) 0.45481(8) 0.53666(5) 0.0302(3) Uani 1 1 d . . .
O3 O 0.29871(7) 0.36586(6) 0.46708(4) 0.0196(2) Uani 1 1 d . . .
N1 N 0.33035(8) 0.61690(8) 0.26624(6) 0.0216(3) Uani 1 1 d . . .
N2 N -0.05879(8) 0.46380(9) 0.38324(6) 0.0252(3) Uani 1 1 d . . .
N3 N 0.47527(8) 0.18328(8) 0.26821(6) 0.0219(3) Uani 1 1 d . . .
C1 C 0.17365(8) 0.41509(9) 0.35333(6) 0.0151(3) Uani 1 1 d . . .
C2 C 0.08338(9) 0.40363(9) 0.35792(6) 0.0176(3) Uani 1 1 d . . .
H2A H 0.0570 0.3488 0.3436 0.021 Uiso 1 1 calc R . .
C3 C 0.03104(9) 0.47231(10) 0.38355(6) 0.0185(3) Uani 1 1 d . . .
C4 C 0.07222(9) 0.55175(10) 0.40815(6) 0.0188(3) Uani 1 1 d . . .
C5 C 0.16230(9) 0.56008(9) 0.40197(6) 0.0171(3) Uani 1 1 d . . .
H5A H 0.1896 0.6137 0.4174 0.021 Uiso 1 1 calc R . .
C6 C 0.21549(8) 0.49344(9) 0.37403(6) 0.0144(3) Uani 1 1 d . . .
C7 C 0.31361(8) 0.50826(9) 0.36323(6) 0.0143(3) Uani 1 1 d . . .
C8 C 0.35697(8) 0.41892(9) 0.34204(6) 0.0135(3) Uani 1 1 d . . .
C9 C 0.44814(9) 0.41078(9) 0.33663(6) 0.0147(3) Uani 1 1 d . . .
H9A H 0.4836 0.4609 0.3491 0.018 Uiso 1 1 calc R . .
C10 C 0.48926(9) 0.33336(9) 0.31395(6) 0.0151(3) Uani 1 1 d . . .
C11 C 0.43654(9) 0.25899(9) 0.29399(6) 0.0155(3) Uani 1 1 d . . .
C12 C 0.34524(9) 0.26528(9) 0.30040(6) 0.0156(3) Uani 1 1 d . . .
H12A H 0.3091 0.2153 0.2887 0.019 Uiso 1 1 calc R . .
C13 C 0.30760(8) 0.34444(9) 0.32376(6) 0.0140(3) Uani 1 1 d . . .
C14 C 0.36122(8) 0.55079(9) 0.41916(6) 0.0149(3) Uani 1 1 d . . .
C15 C 0.41795(9) 0.62460(10) 0.41075(6) 0.0191(3) Uani 1 1 d . . .
H15A H 0.4243 0.6502 0.3707 0.023 Uiso 1 1 calc R . .
C16 C 0.46550(9) 0.66169(10) 0.45976(7) 0.0219(3) Uani 1 1 d . . .
H16A H 0.5042 0.7115 0.4528 0.026 Uiso 1 1 calc R . .
C17 C 0.45628(10) 0.62585(10) 0.51844(7) 0.0227(3) Uani 1 1 d . . .
H17A H 0.4899 0.6495 0.5517 0.027 Uiso 1 1 calc R . .
C18 C 0.39738(10) 0.55501(10) 0.52813(6) 0.0206(3) Uani 1 1 d . . .
H18A H 0.3893 0.5319 0.5687 0.025 Uiso 1 1 calc R . .
C19 C 0.34976(9) 0.51710(9) 0.47942(6) 0.0172(3) Uani 1 1 d . . .
C20 C -0.10268(9) 0.39297(11) 0.34771(7) 0.0238(3) Uani 1 1 d . . .
H20A H -0.0974 0.3339 0.3697 0.029 Uiso 1 1 calc R . .
H20B H -0.0736 0.3866 0.3071 0.029 Uiso 1 1 calc R . .
C21 C -0.19855(10) 0.41513(12) 0.33814(7) 0.0275(3) Uani 1 1 d . . .
H21A H -0.2263 0.3662 0.3142 0.041 Uiso 1 1 calc R . .
H21B H -0.2039 0.4730 0.3157 0.041 Uiso 1 1 calc R . .
H21C H -0.2277 0.4205 0.3783 0.041 Uiso 1 1 calc R . .
C22 C 0.42632(10) 0.10384(9) 0.24716(7) 0.0205(3) Uani 1 1 d . . .
H22A H 0.3826 0.0872 0.2790 0.025 Uiso 1 1 calc R . .
H22B H 0.4673 0.0518 0.2426 0.025 Uiso 1 1 calc R . .
C23 C 0.37871(10) 0.11892(11) 0.18568(7) 0.0250(3) Uani 1 1 d . . .
H23A H 0.3461 0.0636 0.1746 0.037 Uiso 1 1 calc R . .
H23B H 0.4218 0.1326 0.1534 0.037 Uiso 1 1 calc R . .
H23C H 0.3378 0.1702 0.1898 0.037 Uiso 1 1 calc R . .
C24 C 0.01789(10) 0.62581(11) 0.43769(8) 0.0270(3) Uani 1 1 d . . .
H24A H 0.0556 0.6778 0.4480 0.041 Uiso 1 1 calc R . .
H24B H -0.0094 0.6022 0.4754 0.041 Uiso 1 1 calc R . .
H24C H -0.0279 0.6456 0.4089 0.041 Uiso 1 1 calc R . .
C25 C 0.32246(8) 0.57160(9) 0.30941(6) 0.0157(3) Uani 1 1 d . . .
C26 C 0.58782(9) 0.32785(10) 0.31036(7) 0.0202(3) Uani 1 1 d . . .
H26A H 0.6133 0.3864 0.3231 0.030 Uiso 1 1 calc R . .
H26B H 0.6055 0.3143 0.2678 0.030 Uiso 1 1 calc R . .
H26C H 0.6088 0.2793 0.3378 0.030 Uiso 1 1 calc R . .
C27 C 0.28541(9) 0.44414(10) 0.49724(6) 0.0188(3) Uani 1 1 d . . .
C28 C 0.23680(10) 0.29240(10) 0.48048(7) 0.0241(3) Uani 1 1 d . . .
H28A H 0.2326 0.2511 0.4444 0.029 Uiso 1 1 calc R . .
H28B H 0.1779 0.3186 0.4882 0.029 Uiso 1 1 calc R . .
C29 C 0.26609(12) 0.23919(12) 0.53600(8) 0.0362(4) Uani 1 1 d . . .
H29A H 0.2258 0.1881 0.5430 0.054 Uiso 1 1 calc R . .
H29B H 0.2662 0.2792 0.5723 0.054 Uiso 1 1 calc R . .
H29C H 0.3254 0.2156 0.5290 0.054 Uiso 1 1 calc R . .
H1N3 H 0.5293(13) 0.1779(13) 0.2692(9) 0.033(5) Uiso 1 1 d . . .
H1N2 H -0.0880(13) 0.5008(13) 0.4059(9) 0.032(5) 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
O1 0.0107(4) 0.0158(5) 0.0266(5) -0.0076(4) 0.0004(4) -0.0003(4)
O2 0.0328(6) 0.0287(6) 0.0292(6) -0.0064(5) 0.0118(5) -0.0057(5)
O3 0.0230(5) 0.0153(5) 0.0206(5) -0.0014(4) 0.0012(4) -0.0028(4)
N1 0.0185(6) 0.0211(6) 0.0250(6) 0.0018(5) 0.0001(5) 0.0009(5)
N2 0.0118(6) 0.0274(7) 0.0363(7) -0.0117(6) 0.0024(5) 0.0014(5)
N3 0.0133(6) 0.0188(6) 0.0335(7) -0.0081(5) 0.0019(5) 0.0020(5)
C1 0.0126(6) 0.0159(6) 0.0170(6) -0.0017(5) -0.0002(5) 0.0021(5)
C2 0.0131(6) 0.0173(7) 0.0223(7) -0.0032(5) -0.0008(5) -0.0023(5)
C3 0.0129(6) 0.0215(7) 0.0212(7) -0.0001(5) 0.0004(5) 0.0010(5)
C4 0.0162(6) 0.0201(7) 0.0200(7) -0.0034(5) 0.0001(5) 0.0039(6)
C5 0.0156(6) 0.0165(6) 0.0192(6) -0.0038(5) -0.0014(5) 0.0004(5)
C6 0.0115(6) 0.0163(6) 0.0155(6) -0.0009(5) -0.0002(5) 0.0004(5)
C7 0.0130(6) 0.0134(6) 0.0166(6) -0.0018(5) -0.0003(5) -0.0001(5)
C8 0.0127(6) 0.0140(6) 0.0137(6) -0.0007(5) -0.0007(5) 0.0007(5)
C9 0.0129(6) 0.0165(6) 0.0147(6) -0.0007(5) -0.0012(5) -0.0026(5)
C10 0.0127(6) 0.0179(6) 0.0147(6) 0.0009(5) -0.0003(5) 0.0006(5)
C11 0.0155(6) 0.0157(6) 0.0154(6) -0.0005(5) 0.0011(5) 0.0017(5)
C12 0.0138(6) 0.0143(6) 0.0188(6) -0.0021(5) 0.0002(5) -0.0025(5)
C13 0.0100(6) 0.0167(6) 0.0152(6) 0.0000(5) 0.0002(5) 0.0006(5)
C14 0.0121(6) 0.0142(6) 0.0185(6) -0.0043(5) -0.0018(5) 0.0027(5)
C15 0.0178(7) 0.0177(7) 0.0217(7) -0.0028(5) -0.0006(5) -0.0006(6)
C16 0.0182(7) 0.0187(7) 0.0287(8) -0.0054(6) -0.0017(6) -0.0053(6)
C17 0.0208(7) 0.0228(7) 0.0245(7) -0.0073(6) -0.0061(6) 0.0002(6)
C18 0.0235(7) 0.0199(7) 0.0185(7) -0.0027(5) -0.0029(5) 0.0022(6)
C19 0.0165(6) 0.0149(6) 0.0202(7) -0.0044(5) -0.0001(5) 0.0021(5)
C20 0.0169(7) 0.0269(8) 0.0276(8) -0.0068(6) 0.0023(6) -0.0021(6)
C21 0.0184(7) 0.0373(9) 0.0268(8) -0.0029(7) -0.0002(6) -0.0001(7)
C22 0.0201(7) 0.0148(6) 0.0265(7) -0.0040(6) 0.0047(6) 0.0012(6)
C23 0.0236(7) 0.0271(8) 0.0242(7) -0.0058(6) 0.0045(6) -0.0016(6)
C24 0.0197(7) 0.0265(8) 0.0348(8) -0.0102(7) 0.0015(6) 0.0046(6)
C25 0.0108(6) 0.0146(6) 0.0217(7) -0.0038(5) -0.0010(5) 0.0006(5)
C26 0.0127(6) 0.0228(7) 0.0250(7) -0.0039(6) -0.0003(5) -0.0005(6)
C27 0.0218(7) 0.0188(7) 0.0158(6) -0.0009(5) -0.0021(5) 0.0007(6)
C28 0.0257(8) 0.0185(7) 0.0283(8) -0.0011(6) -0.0017(6) -0.0073(6)
C29 0.0415(10) 0.0300(9) 0.0371(9) 0.0102(7) -0.0060(8) -0.0116(8)

_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
O1 C1 1.3782(16) . ?
O1 C13 1.3862(15) . ?
O2 C27 1.2118(17) . ?
O3 C27 1.3345(17) . ?
O3 C28 1.4596(17) . ?
N1 C25 1.1528(18) . ?
N2 C3 1.3745(18) . ?
N2 C20 1.4541(19) . ?
N2 H1N2 0.86(2) . ?
N3 C11 1.3741(17) . ?
N3 C22 1.4549(18) . ?
N3 H1N3 0.83(2) . ?
C1 C6 1.3867(18) . ?
C1 C2 1.3893(18) . ?
C2 C3 1.3982(19) . ?
C2 H2A 0.9500 . ?
C3 C4 1.425(2) . ?
C4 C5 1.3845(19) . ?
C4 C24 1.5067(19) . ?
C5 C6 1.4052(18) . ?
C5 H5A 0.9500 . ?
C6 C7 1.5287(18) . ?
C7 C25 1.4958(18) . ?
C7 C8 1.5354(18) . ?
C7 C14 1.5434(18) . ?
C8 C13 1.3825(18) . ?
C8 C9 1.3992(18) . ?
C9 C10 1.3850(18) . ?
C9 H9A 0.9500 . ?
C10 C11 1.4203(19) . ?
C10 C26 1.5059(18) . ?
C11 C12 1.4011(18) . ?
C12 C13 1.3884(18) . ?
C12 H12A 0.9500 . ?
C14 C15 1.3956(19) . ?
C14 C19 1.4065(19) . ?
C15 C16 1.3954(19) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.3959(19) . ?
C18 H18A 0.9500 . ?
C19 C27 1.5004(19) . ?
C20 C21 1.511(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.533(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C29 1.501(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C13 118.51(10) . . ?
C27 O3 C28 115.90(11) . . ?
C3 N2 C20 121.68(12) . . ?
C3 N2 H1N2 117.2(13) . . ?
C20 N2 H1N2 121.0(13) . . ?
C11 N3 C22 123.49(12) . . ?
C11 N3 H1N3 119.5(14) . . ?
C22 N3 H1N3 116.3(13) . . ?
O1 C1 C6 123.77(11) . . ?
O1 C1 C2 114.10(12) . . ?
C6 C1 C2 122.13(12) . . ?
C1 C2 C3 120.42(13) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
N2 C3 C2 120.06(13) . . ?
N2 C3 C4 120.96(13) . . ?
C2 C3 C4 118.96(12) . . ?
C5 C4 C3 118.18(12) . . ?
C5 C4 C24 121.50(13) . . ?
C3 C4 C24 120.28(12) . . ?
C4 C5 C6 123.53(13) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C1 C6 C5 116.64(12) . . ?
C1 C6 C7 121.16(11) . . ?
C5 C6 C7 122.11(12) . . ?
C25 C7 C6 107.18(11) . . ?
C25 C7 C8 104.84(10) . . ?
C6 C7 C8 110.23(10) . . ?
C25 C7 C14 108.64(11) . . ?
C6 C7 C14 113.38(10) . . ?
C8 C7 C14 112.08(10) . . ?
C13 C8 C9 116.69(12) . . ?
C13 C8 C7 121.54(11) . . ?
C9 C8 C7 121.66(11) . . ?
C10 C9 C8 123.27(12) . . ?
C10 C9 H9A 118.4 . . ?
C8 C9 H9A 118.4 . . ?
C9 C10 C11 118.64(12) . . ?
C9 C10 C26 120.88(12) . . ?
C11 C10 C26 120.48(12) . . ?
N3 C11 C12 121.32(12) . . ?
N3 C11 C10 119.93(12) . . ?
C12 C11 C10 118.75(12) . . ?
C13 C12 C11 120.08(12) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C8 C13 O1 123.24(12) . . ?
C8 C13 C12 122.52(12) . . ?
O1 C13 C12 114.23(11) . . ?
C15 C14 C19 118.00(12) . . ?
C15 C14 C7 120.06(12) . . ?
C19 C14 C7 121.94(12) . . ?
C16 C15 C14 121.57(13) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C17 C16 C15 119.96(13) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 119.25(13) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C17 C18 C19 121.26(13) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C18 C19 C14 119.86(13) . . ?
C18 C19 C27 115.36(12) . . ?
C14 C19 C27 124.71(12) . . ?
N2 C20 C21 111.37(13) . . ?
N2 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N2 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 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 . . ?
N3 C22 C23 113.58(12) . . ?
N3 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N3 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C7 176.76(14) . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 O3 124.18(13) . . ?
O2 C27 C19 123.06(13) . . ?
O3 C27 C19 112.70(12) . . ?
O3 C28 C29 110.46(12) . . ?
O3 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
O3 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 O1 C1 C6 4.32(19) . . . . ?
C13 O1 C1 C2 -175.70(11) . . . . ?
O1 C1 C2 C3 -179.43(12) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
C20 N2 C3 C2 -10.8(2) . . . . ?
C20 N2 C3 C4 167.43(14) . . . . ?
C1 C2 C3 N2 174.55(13) . . . . ?
C1 C2 C3 C4 -3.7(2) . . . . ?
N2 C3 C4 C5 -174.10(13) . . . . ?
C2 C3 C4 C5 4.1(2) . . . . ?
N2 C3 C4 C24 3.5(2) . . . . ?
C2 C3 C4 C24 -178.28(13) . . . . ?
C3 C4 C5 C6 -1.5(2) . . . . ?
C24 C4 C5 C6 -179.12(13) . . . . ?
O1 C1 C6 C5 -177.98(12) . . . . ?
C2 C1 C6 C5 2.0(2) . . . . ?
O1 C1 C6 C7 5.6(2) . . . . ?
C2 C1 C6 C7 -174.39(12) . . . . ?
C4 C5 C6 C1 -1.5(2) . . . . ?
C4 C5 C6 C7 174.88(13) . . . . ?
C1 C6 C7 C25 100.50(14) . . . . ?
C5 C6 C7 C25 -75.73(15) . . . . ?
C1 C6 C7 C8 -13.05(17) . . . . ?
C5 C6 C7 C8 170.72(12) . . . . ?
C1 C6 C7 C14 -139.61(13) . . . . ?
C5 C6 C7 C14 44.15(17) . . . . ?
C25 C7 C8 C13 -102.65(13) . . . . ?
C6 C7 C8 C13 12.39(17) . . . . ?
C14 C7 C8 C13 139.68(12) . . . . ?
C25 C7 C8 C9 73.29(15) . . . . ?
C6 C7 C8 C9 -171.66(11) . . . . ?
C14 C7 C8 C9 -44.37(16) . . . . ?
C13 C8 C9 C10 0.39(19) . . . . ?
C7 C8 C9 C10 -175.74(12) . . . . ?
C8 C9 C10 C11 1.29(19) . . . . ?
C8 C9 C10 C26 -178.79(12) . . . . ?
C22 N3 C11 C12 -1.5(2) . . . . ?
C22 N3 C11 C10 179.35(12) . . . . ?
C9 C10 C11 N3 176.50(12) . . . . ?
C26 C10 C11 N3 -3.42(19) . . . . ?
C9 C10 C11 C12 -2.64(19) . . . . ?
C26 C10 C11 C12 177.44(12) . . . . ?
N3 C11 C12 C13 -176.77(12) . . . . ?
C10 C11 C12 C13 2.36(19) . . . . ?
C9 C8 C13 O1 179.75(12) . . . . ?
C7 C8 C13 O1 -4.11(19) . . . . ?
C9 C8 C13 C12 -0.72(19) . . . . ?
C7 C8 C13 C12 175.42(12) . . . . ?
C1 O1 C13 C8 -5.06(18) . . . . ?
C1 O1 C13 C12 175.38(11) . . . . ?
C11 C12 C13 C8 -0.7(2) . . . . ?
C11 C12 C13 O1 178.90(11) . . . . ?
C25 C7 C14 C15 -13.46(16) . . . . ?
C6 C7 C14 C15 -132.51(13) . . . . ?
C8 C7 C14 C15 101.91(14) . . . . ?
C25 C7 C14 C19 166.85(12) . . . . ?
C6 C7 C14 C19 47.81(17) . . . . ?
C8 C7 C14 C19 -77.78(15) . . . . ?
C19 C14 C15 C16 3.0(2) . . . . ?
C7 C14 C15 C16 -176.66(12) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C16 C17 C18 -2.1(2) . . . . ?
C16 C17 C18 C19 2.4(2) . . . . ?
C17 C18 C19 C14 0.0(2) . . . . ?
C17 C18 C19 C27 -177.15(13) . . . . ?
C15 C14 C19 C18 -2.7(2) . . . . ?
C7 C14 C19 C18 176.99(12) . . . . ?
C15 C14 C19 C27 174.21(13) . . . . ?
C7 C14 C19 C27 -6.1(2) . . . . ?
C3 N2 C20 C21 -161.80(14) . . . . ?
C11 N3 C22 C23 75.85(17) . . . . ?
C28 O3 C27 O2 4.8(2) . . . . ?
C28 O3 C27 C19 -178.07(11) . . . . ?
C18 C19 C27 O2 53.07(19) . . . . ?
C14 C19 C27 O2 -123.98(16) . . . . ?
C18 C19 C27 O3 -124.09(13) . . . . ?
C14 C19 C27 O3 58.87(18) . . . . ?
C27 O3 C28 C29 -86.31(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 934861'