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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_dm13754_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H34 N2 O4'
_chemical_formula_weight         570.66

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.978(2)
_cell_length_b                   10.664(2)
_cell_length_c                   15.890(4)
_cell_angle_alpha                104.914(3)
_cell_angle_beta                 94.754(4)
_cell_angle_gamma                100.900(4)
_cell_volume                     1429.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1507
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      23.27

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9820
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9718
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5269
_reflns_number_gt                3035
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1496P)²+0.5395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5269
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2602
_refine_ls_wR_factor_gt          0.2139
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
N1 N -0.2737(3) 0.4054(3) 0.30246(18) 0.0292(7) Uani 1 1 d . . .
N2 N 0.7666(4) -0.0717(3) 0.2965(2) 0.0332(8) Uani 1 1 d . . .
O1 O 0.1204(3) 0.1649(3) 0.42945(17) 0.0425(8) Uani 1 1 d . . .
O2 O 0.1968(3) 0.2409(3) 0.16796(18) 0.0463(8) Uani 1 1 d . . .
O3 O 0.4379(4) 0.1366(4) 0.1551(2) 0.0687(12) Uani 1 1 d . . .
H3 H 0.3582 0.1667 0.1597 0.103 Uiso 1 1 calc R . .
O4 O 0.3580(4) 0.0588(4) 0.43667(18) 0.0573(10) Uani 1 1 d . . .
H4 H 0.2859 0.0980 0.4329 0.086 Uiso 1 1 calc R . .
C1 C 0.1418(4) 0.1867(4) 0.3577(2) 0.0308(9) Uani 1 1 d . . .
C2 C 0.0602(4) 0.2461(4) 0.3005(2) 0.0312(9) Uani 1 1 d . . .
C3 C 0.1743(4) 0.2222(4) 0.2398(2) 0.0328(9) Uani 1 1 d . . .
C4 C 0.2528(4) 0.1625(4) 0.2984(2) 0.0292(8) Uani 1 1 d . . .
C5 C 0.3823(4) 0.1047(4) 0.2963(2) 0.0303(9) Uani 1 1 d . . .
C6 C 0.4697(5) 0.0920(4) 0.2253(3) 0.0361(10) Uani 1 1 d . . .
C7 C 0.5943(5) 0.0333(4) 0.2240(3) 0.0383(10) Uani 1 1 d . . .
H7 H 0.6395 0.0267 0.1838 0.046 Uiso 1 1 d R . .
C8 C 0.6407(4) -0.0150(4) 0.2939(2) 0.0310(9) Uani 1 1 d . . .
C9 C 0.5556(4) -0.0039(4) 0.3638(2) 0.0365(10) Uani 1 1 d . . .
H9 H 0.5848 -0.0372 0.4112 0.044 Uiso 1 1 calc R . .
C10 C 0.4309(5) 0.0537(4) 0.3663(2) 0.0347(9) Uani 1 1 d . . .
C11 C 0.8128(5) -0.1105(4) 0.3761(3) 0.0382(10) Uani 1 1 d . . .
H11A H 0.7299 -0.1785 0.3861 0.046 Uiso 1 1 calc R . .
H11B H 0.8367 -0.0323 0.4285 0.046 Uiso 1 1 calc R . .
C12 C 0.9534(5) -0.1661(5) 0.3583(3) 0.0461(11) Uani 1 1 d . . .
H12A H 1.0396 -0.1197 0.4058 0.055 Uiso 1 1 calc R . .
H12B H 0.9321 -0.2623 0.3538 0.055 Uiso 1 1 calc R . .
C13 C 0.9898(5) -0.1425(4) 0.2729(3) 0.0363(9) Uani 1 1 d . . .
C14 C 0.8764(4) -0.0899(4) 0.2374(2) 0.0339(9) Uani 1 1 d . . .
C15 C 0.8839(5) -0.0672(4) 0.1558(3) 0.0438(11) Uani 1 1 d . . .
H15 H 0.8199 -0.0399 0.1348 0.053 Uiso 1 1 d R . .
C16 C 1.0064(5) -0.0933(5) 0.1121(3) 0.0505(12) Uani 1 1 d . . .
H16 H 1.0119 -0.0774 0.0562 0.061 Uiso 1 1 calc R . .
C17 C 1.1217(5) -0.1423(4) 0.1480(3) 0.0432(11) Uani 1 1 d . . .
H17 H 1.2057 -0.1590 0.1174 0.052 Uiso 1 1 calc R . .
C18 C 1.1116(5) -0.1664(4) 0.2290(3) 0.0386(10) Uani 1 1 d . . .
H18 H 1.1896 -0.1997 0.2546 0.046 Uiso 1 1 calc R . .
C19 C -0.0681(4) 0.2966(4) 0.3164(2) 0.0311(9) Uani 1 1 d . . .
H19 H -0.1076 0.2829 0.3678 0.037 Uiso 1 1 calc R . .
C20 C -0.1519(4) 0.3639(4) 0.2722(2) 0.0312(9) Uani 1 1 d . . .
C21 C -0.1229(4) 0.4074(4) 0.1896(2) 0.0291(9) Uani 1 1 d . . .
C22 C -0.2489(4) 0.4850(4) 0.1837(2) 0.0291(8) Uani 1 1 d . . .
C23 C -0.3326(4) 0.4811(4) 0.2512(2) 0.0303(9) Uani 1 1 d . . .
C24 C -0.4559(5) 0.5415(4) 0.2650(2) 0.0377(10) Uani 1 1 d . . .
H24 H -0.5118 0.5363 0.3126 0.045 Uiso 1 1 calc R . .
C25 C -0.4929(5) 0.6090(4) 0.2067(3) 0.0371(10) Uani 1 1 d . . .
H25 H -0.5755 0.6528 0.2151 0.044 Uiso 1 1 calc R . .
C26 C -0.4146(4) 0.6161(4) 0.1357(2) 0.0338(9) Uani 1 1 d . . .
C27 C -0.2867(4) 0.5527(4) 0.1219(2) 0.0308(9) Uani 1 1 d . . .
C28 C -0.2113(5) 0.5624(4) 0.0487(2) 0.0335(9) Uani 1 1 d . . .
H28 H -0.1253 0.5231 0.0393 0.040 Uiso 1 1 calc R . .
C29 C -0.2583(5) 0.6264(4) -0.0087(3) 0.0398(10) Uani 1 1 d . . .
H29 H -0.2057 0.6303 -0.0578 0.048 Uiso 1 1 calc R . .
C30 C -0.3836(5) 0.6867(4) 0.0035(3) 0.0413(10) Uani 1 1 d . . .
H30 H -0.4162 0.7307 -0.0372 0.050 Uiso 1 1 calc R . .
C31 C -0.4580(5) 0.6821(4) 0.0738(3) 0.0375(10) Uani 1 1 d . . .
H31 H -0.5419 0.7244 0.0819 0.045 Uiso 1 1 calc R . .
C32 C -0.1492(5) 0.2832(4) 0.1099(2) 0.0375(10) Uani 1 1 d . . .
H32A H -0.2540 0.2314 0.1036 0.056 Uiso 1 1 calc R . .
H32B H -0.0764 0.2284 0.1190 0.056 Uiso 1 1 calc R . .
H32C H -0.1337 0.3108 0.0565 0.056 Uiso 1 1 calc R . .
C33 C 0.0363(4) 0.4949(4) 0.2031(3) 0.0356(9) Uani 1 1 d . . .
H33A H 0.0501 0.5296 0.1522 0.053 Uiso 1 1 calc R . .
H33B H 0.1129 0.4424 0.2094 0.053 Uiso 1 1 calc R . .
H33C H 0.0487 0.5691 0.2563 0.053 Uiso 1 1 calc R . .
C34 C -0.3375(4) 0.3820(4) 0.3800(2) 0.0323(9) Uani 1 1 d . . .
H34A H -0.3288 0.2923 0.3836 0.039 Uiso 1 1 calc R . .
H34B H -0.4478 0.3833 0.3730 0.039 Uiso 1 1 calc R . .
C35 C -0.2597(5) 0.4831(4) 0.4649(2) 0.0373(10) Uani 1 1 d . . .
H35A H -0.2802 0.5711 0.4650 0.045 Uiso 1 1 calc R . .
H35B H -0.1476 0.4904 0.4686 0.045 Uiso 1 1 calc R . .
C36 C -0.3144(5) 0.4459(4) 0.5449(3) 0.0379(10) Uani 1 1 d . . .
H36A H -0.2735 0.5217 0.5976 0.045 Uiso 1 1 calc R . .
H36B H -0.4276 0.4305 0.5382 0.045 Uiso 1 1 calc R . .
C37 C -0.2669(6) 0.3233(5) 0.5594(3) 0.0521(12) Uani 1 1 d . . .
H37A H -0.3167 0.2455 0.5106 0.078 Uiso 1 1 calc R . .
H37B H -0.2977 0.3098 0.6147 0.078 Uiso 1 1 calc R . .
H37C H -0.1555 0.3353 0.5623 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C20 1.335(5) . ?
N1 C23 1.423(4) . ?
N1 C34 1.459(4) . ?
N2 C8 1.382(5) . ?
N2 C14 1.422(5) . ?
N2 C11 1.479(5) . ?
O1 C1 1.243(4) . ?
O2 C3 1.234(4) . ?
O3 C6 1.350(4) . ?
O3 H3 0.8400 . ?
O4 C10 1.336(5) . ?
O4 H4 0.8400 . ?
C1 C4 1.441(5) . ?
C1 C2 1.457(5) . ?
C2 C19 1.376(5) . ?
C2 C3 1.478(5) . ?
C3 C4 1.461(5) . ?
C4 C5 1.415(5) . ?
C5 C6 1.419(5) . ?
C5 C10 1.430(5) . ?
C6 C7 1.381(5) . ?
C7 C8 1.403(5) . ?
C7 H7 0.7800 . ?
C8 C9 1.392(5) . ?
C9 C10 1.374(5) . ?
C9 H9 0.9500 . ?
C11 C12 1.510(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.494(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.373(6) . ?
C13 C14 1.397(5) . ?
C14 C15 1.384(6) . ?
C15 C16 1.384(6) . ?
C15 H15 0.7800 . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.398(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.526(5) . ?
C21 C33 1.517(6) . ?
C21 C22 1.533(5) . ?
C21 C32 1.544(5) . ?
C22 C23 1.364(5) . ?
C22 C27 1.415(5) . ?
C23 C24 1.388(5) . ?
C24 C25 1.366(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(5) . ?
C25 H25 0.9500 . ?
C26 C31 1.418(5) . ?
C26 C27 1.444(5) . ?
C27 C28 1.410(5) . ?
C28 C29 1.357(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.355(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.511(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.515(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C20 N1 C23 111.4(3) . . ?
C20 N1 C34 125.5(3) . . ?
C23 N1 C34 123.1(3) . . ?
C8 N2 C14 130.9(3) . . ?
C8 N2 C11 118.9(3) . . ?
C14 N2 C11 109.8(3) . . ?
C6 O3 H3 109.5 . . ?
C10 O4 H4 109.5 . . ?
O1 C1 C4 134.7(3) . . ?
O1 C1 C2 133.1(4) . . ?
C4 C1 C2 92.2(3) . . ?
C19 C2 C1 126.1(3) . . ?
C19 C2 C3 146.0(3) . . ?
C1 C2 C3 88.0(3) . . ?
O2 C3 C4 133.2(3) . . ?
O2 C3 C2 136.2(3) . . ?
C4 C3 C2 90.6(3) . . ?
C5 C4 C1 136.0(3) . . ?
C5 C4 C3 134.8(3) . . ?
C1 C4 C3 89.2(3) . . ?
C4 C5 C6 122.8(3) . . ?
C4 C5 C10 120.9(3) . . ?
C6 C5 C10 116.3(3) . . ?
O3 C6 C7 115.5(3) . . ?
O3 C6 C5 122.8(3) . . ?
C7 C6 C5 121.7(3) . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
N2 C8 C9 118.9(3) . . ?
N2 C8 C7 123.1(3) . . ?
C9 C8 C7 118.0(3) . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
O4 C10 C9 116.8(3) . . ?
O4 C10 C5 122.2(3) . . ?
C9 C10 C5 121.0(3) . . ?
N2 C11 C12 105.5(3) . . ?
N2 C11 H11A 110.6 . . ?
C12 C11 H11A 110.6 . . ?
N2 C11 H11B 110.6 . . ?
C12 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
C13 C12 C11 105.0(3) . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C18 C13 C14 120.5(4) . . ?
C18 C13 C12 129.4(4) . . ?
C14 C13 C12 110.1(3) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 N2 131.3(3) . . ?
C13 C14 N2 109.2(3) . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C13 C18 C17 120.6(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C2 C19 C20 132.8(3) . . ?
C2 C19 H19 113.6 . . ?
C20 C19 H19 113.6 . . ?
N1 C20 C19 121.3(3) . . ?
N1 C20 C21 109.3(3) . . ?
C19 C20 C21 129.3(3) . . ?
C33 C21 C20 110.0(3) . . ?
C33 C21 C22 112.3(3) . . ?
C20 C21 C22 100.9(3) . . ?
C33 C21 C32 112.9(3) . . ?
C20 C21 C32 109.2(3) . . ?
C22 C21 C32 110.8(3) . . ?
C23 C22 C27 120.1(3) . . ?
C23 C22 C21 109.2(3) . . ?
C27 C22 C21 130.6(3) . . ?
C22 C23 C24 124.0(3) . . ?
C22 C23 N1 109.1(3) . . ?
C24 C23 N1 126.9(3) . . ?
C25 C24 C23 116.7(4) . . ?
C25 C24 H24 121.6 . . ?
C23 C24 H24 121.6 . . ?
C24 C25 C26 122.7(4) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C31 122.1(3) . . ?
C25 C26 C27 120.1(3) . . ?
C31 C26 C27 117.8(3) . . ?
C28 C27 C22 125.8(3) . . ?
C28 C27 C26 118.0(3) . . ?
C22 C27 C26 116.3(3) . . ?
C29 C28 C27 121.7(4) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C26 122.1(4) . . ?
C30 C31 H31 119.0 . . ?
C26 C31 H31 119.0 . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 C35 113.6(3) . . ?
N1 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
N1 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 112.2(3) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 113.8(3) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
O1 C1 C2 C19 1.1(7) . . . . ?
C4 C1 C2 C19 -179.7(4) . . . . ?
O1 C1 C2 C3 -179.6(5) . . . . ?
C4 C1 C2 C3 -0.3(3) . . . . ?
C19 C2 C3 O2 -1.7(10) . . . . ?
C1 C2 C3 O2 179.2(5) . . . . ?
C19 C2 C3 C4 179.4(6) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
O1 C1 C4 C5 0.1(8) . . . . ?
C2 C1 C4 C5 -179.1(5) . . . . ?
O1 C1 C4 C3 179.5(5) . . . . ?
C2 C1 C4 C3 0.3(3) . . . . ?
O2 C3 C4 C5 0.2(8) . . . . ?
C2 C3 C4 C5 179.1(4) . . . . ?
O2 C3 C4 C1 -179.2(5) . . . . ?
C2 C3 C4 C1 -0.3(3) . . . . ?
C1 C4 C5 C6 178.4(4) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C1 C4 C5 C10 -0.8(7) . . . . ?
C3 C4 C5 C10 -179.9(4) . . . . ?
C4 C5 C6 O3 1.3(6) . . . . ?
C10 C5 C6 O3 -179.5(4) . . . . ?
C4 C5 C6 C7 -179.0(4) . . . . ?
C10 C5 C6 C7 0.3(6) . . . . ?
O3 C6 C7 C8 178.9(4) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C14 N2 C8 C9 -176.7(4) . . . . ?
C11 N2 C8 C9 -4.0(5) . . . . ?
C14 N2 C8 C7 2.8(6) . . . . ?
C11 N2 C8 C7 175.5(4) . . . . ?
C6 C7 C8 N2 -178.4(4) . . . . ?
C6 C7 C8 C9 1.1(6) . . . . ?
N2 C8 C9 C10 178.7(4) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 O4 180.0(4) . . . . ?
C8 C9 C10 C5 0.3(6) . . . . ?
C4 C5 C10 O4 -0.4(6) . . . . ?
C6 C5 C10 O4 -179.7(4) . . . . ?
C4 C5 C10 C9 179.3(4) . . . . ?
C6 C5 C10 C9 0.0(6) . . . . ?
C8 N2 C11 C12 -179.1(4) . . . . ?
C14 N2 C11 C12 -4.9(5) . . . . ?
N2 C11 C12 C13 5.9(5) . . . . ?
C11 C12 C13 C18 175.6(4) . . . . ?
C11 C12 C13 C14 -5.1(5) . . . . ?
C18 C13 C14 C15 2.7(6) . . . . ?
C12 C13 C14 C15 -176.6(4) . . . . ?
C18 C13 C14 N2 -178.5(4) . . . . ?
C12 C13 C14 N2 2.2(5) . . . . ?
C8 N2 C14 C15 -6.4(7) . . . . ?
C11 N2 C14 C15 -179.6(4) . . . . ?
C8 N2 C14 C13 175.0(4) . . . . ?
C11 N2 C14 C13 1.8(4) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
N2 C14 C15 C16 179.6(4) . . . . ?
C14 C15 C16 C17 0.3(7) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C14 C13 C18 C17 -1.8(6) . . . . ?
C12 C13 C18 C17 177.3(4) . . . . ?
C16 C17 C18 C13 0.1(6) . . . . ?
C1 C2 C19 C20 174.8(4) . . . . ?
C3 C2 C19 C20 -4.1(10) . . . . ?
C23 N1 C20 C19 175.0(3) . . . . ?
C34 N1 C20 C19 -3.0(6) . . . . ?
C23 N1 C20 C21 -2.6(4) . . . . ?
C34 N1 C20 C21 179.5(3) . . . . ?
C2 C19 C20 N1 -178.9(4) . . . . ?
C2 C19 C20 C21 -1.9(7) . . . . ?
N1 C20 C21 C33 120.9(3) . . . . ?
C19 C20 C21 C33 -56.4(5) . . . . ?
N1 C20 C21 C22 2.1(4) . . . . ?
C19 C20 C21 C22 -175.2(4) . . . . ?
N1 C20 C21 C32 -114.6(4) . . . . ?
C19 C20 C21 C32 68.1(5) . . . . ?
C33 C21 C22 C23 -118.0(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C32 C21 C22 C23 114.6(3) . . . . ?
C33 C21 C22 C27 62.7(5) . . . . ?
C20 C21 C22 C27 179.8(4) . . . . ?
C32 C21 C22 C27 -64.6(5) . . . . ?
C27 C22 C23 C24 -0.6(6) . . . . ?
C21 C22 C23 C24 -179.9(4) . . . . ?
C27 C22 C23 N1 178.9(3) . . . . ?
C21 C22 C23 N1 -0.5(4) . . . . ?
C20 N1 C23 C22 2.0(4) . . . . ?
C34 N1 C23 C22 179.9(3) . . . . ?
C20 N1 C23 C24 -178.6(4) . . . . ?
C34 N1 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
N1 C23 C24 C25 -179.7(4) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
C24 C25 C26 C31 177.5(4) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C23 C22 C27 C28 -179.0(4) . . . . ?
C21 C22 C27 C28 0.2(7) . . . . ?
C23 C22 C27 C26 0.6(5) . . . . ?
C21 C22 C27 C26 179.8(4) . . . . ?
C25 C26 C27 C28 179.8(4) . . . . ?
C31 C26 C27 C28 1.1(6) . . . . ?
C25 C26 C27 C22 0.2(6) . . . . ?
C31 C26 C27 C22 -178.5(4) . . . . ?
C22 C27 C28 C29 178.1(4) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C29 C30 C31 C26 -0.8(7) . . . . ?
C25 C26 C31 C30 -178.6(4) . . . . ?
C27 C26 C31 C30 0.0(6) . . . . ?
C20 N1 C34 C35 84.9(4) . . . . ?
C23 N1 C34 C35 -92.8(4) . . . . ?
N1 C34 C35 C36 -172.5(3) . . . . ?
C34 C35 C36 C37 67.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O1 0.84 1.77 2.604(4) 172.9 .
O3 H3 O2 0.84 1.78 2.614(4) 176.0 .
O3 H3 O2 0.84 1.78 2.614(4) 176.0 .
O4 H4 O1 0.84 1.77 2.604(4) 172.9 .
C9 H9 O4 0.95 2.51 3.423(4) 162.0 2_656

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 986049'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_131030_s4_ydb
_audit_creation_date             2013-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H36 N2 O4'
_chemical_formula_sum            'C38 H36 N2 O4'
_chemical_formula_weight         584.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h20n2o3
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0820(6)
_cell_length_b                   14.0978(4)
_cell_length_c                   16.5453(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.969(4)
_cell_angle_gamma                90
_cell_volume                     3024.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    143.05(10)
_cell_measurement_theta_max      28.2010
_cell_measurement_theta_min      3.5310
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_temperature      143.05(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.8536
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0133754000
_diffrn_orient_matrix_UB_12      -0.0460818000
_diffrn_orient_matrix_UB_13      -0.0092052000
_diffrn_orient_matrix_UB_21      0.0345975000
_diffrn_orient_matrix_UB_22      0.0200723000
_diffrn_orient_matrix_UB_23      -0.0169780000
_diffrn_orient_matrix_UB_31      0.0402294000
_diffrn_orient_matrix_UB_32      -0.0019622000
_diffrn_orient_matrix_UB_33      0.0423616000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4484
_reflns_number_total             6180
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.589
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0805P)²+1.7899P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1753
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
3. Others
 Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=
 Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C15B(H15C,H15D), C16A(H16A,H16B), C16B(H16C,H16D), C17A(H17A,
 H17B), C17B(H17C,H17D), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C19(H19), C26(H26),
 C28(H28), C34(H34), C35(H35), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C18A(H18A,H18B,H18C), C18B(H18D,
 H18E,H18F)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.80960(12) 0.44306(11) 0.45389(9) 0.0362(4) Uani 1 1 d . . . . .
O2 O 0.62123(14) 0.27175(12) 0.21368(10) 0.0430(4) Uani 1 1 d . . . . .
O3 O 0.78312(12) 0.60232(11) 0.36727(9) 0.0349(4) Uani 1 1 d . . . . .
H3 H 0.7887 0.5506 0.3940 0.052 Uiso 1 1 calc R U . . .
O4 O 0.57300(16) 0.41882(12) 0.11166(10) 0.0499(5) Uani 1 1 d . . . . .
H4 H 0.5879 0.3734 0.1473 0.075 Uiso 1 1 calc R U . . .
N1 N 0.77603(18) 0.07907(14) 0.51546(12) 0.0450(5) Uani 1 1 d . . . . .
N2 N 0.59317(16) 0.75202(14) 0.09477(12) 0.0391(5) Uani 1 1 d . . . . .
C1 C 0.77830(19) 0.17100(17) 0.49465(15) 0.0375(5) Uani 1 1 d . . . . .
C2 C 0.83947(17) 0.22604(16) 0.57759(13) 0.0314(5) Uani 1 1 d . . . . .
C3 C 0.86883(17) 0.14818(16) 0.64628(14) 0.0323(5) Uani 1 1 d . . . . .
C4 C 0.92711(17) 0.15175(17) 0.73815(14) 0.0338(5) Uani 1 1 d . . . . .
C5 C 0.9664(2) 0.23576(19) 0.78594(15) 0.0423(6) Uani 1 1 d . . . . .
H5 H 0.9534 0.2951 0.7563 0.051 Uiso 1 1 calc R U . . .
C6 C 1.0233(2) 0.2327(2) 0.87470(16) 0.0501(7) Uani 1 1 d . . . . .
H6 H 1.0486 0.2899 0.9060 0.060 Uiso 1 1 calc R U . . .
C7 C 1.0443(2) 0.1458(2) 0.91967(16) 0.0497(7) Uani 1 1 d . . . . .
H7 H 1.0847 0.1445 0.9810 0.060 Uiso 1 1 calc R U . . .
C8 C 1.00739(19) 0.0639(2) 0.87615(15) 0.0432(6) Uani 1 1 d . . . . .
H8 H 1.0219 0.0056 0.9075 0.052 Uiso 1 1 calc R U . . .
C9 C 0.94730(17) 0.06355(18) 0.78447(15) 0.0358(5) Uani 1 1 d . . . . .
C10 C 0.90723(19) -0.02166(18) 0.73886(16) 0.0400(6) Uani 1 1 d . . . . .
H10 H 0.9210 -0.0796 0.7707 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8496(2) -0.02384(18) 0.65091(16) 0.0408(6) Uani 1 1 d . . . . .
H11 H 0.8226 -0.0815 0.6211 0.049 Uiso 1 1 calc R U . . .
C12 C 0.83204(19) 0.06361(17) 0.60640(15) 0.0366(5) Uani 1 1 d . . . . .
C13 C 0.93631(18) 0.26855(17) 0.56971(15) 0.0359(5) Uani 1 1 d . . . . .
H13A H 0.9808 0.2964 0.6261 0.054 Uiso 1 1 calc R U . . .
H13B H 0.9157 0.3178 0.5243 0.054 Uiso 1 1 calc R U . . .
H13C H 0.9740 0.2185 0.5537 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7701(2) 0.30194(18) 0.59319(16) 0.0418(6) Uani 1 1 d . . . . .
H14A H 0.7107 0.2713 0.5992 0.063 Uiso 1 1 calc R U . . .
H14B H 0.7459 0.3459 0.5433 0.063 Uiso 1 1 calc R U . . .
H14C H 0.8094 0.3371 0.6470 0.063 Uiso 1 1 calc R U . . .
C15A C 0.7101(4) 0.0058(3) 0.4567(3) 0.0380(10) Uani 0.629(3) 1 d . . P A 1
H15A H 0.6533 0.0357 0.4070 0.046 Uiso 0.629(3) 1 calc R U P A 1
H15B H 0.6797 -0.0351 0.4890 0.046 Uiso 0.629(3) 1 calc R U P A 1
C15B C 0.7558(7) -0.0096(7) 0.4533(6) 0.0380(10) Uani 0.371(3) 1 d . . P A 2
H15C H 0.7167 -0.0564 0.4727 0.046 Uiso 0.371(3) 1 calc R U P A 2
H15D H 0.7099 0.0112 0.3936 0.046 Uiso 0.371(3) 1 calc R U P A 2
C16A C 0.7780(4) -0.0532(3) 0.4230(3) 0.0485(10) Uani 0.629(3) 1 d . . P A 1
H16A H 0.8353 -0.0808 0.4738 0.058 Uiso 0.629(3) 1 calc R U P A 1
H16B H 0.7366 -0.1063 0.3873 0.058 Uiso 0.629(3) 1 calc R U P A 1
C16B C 0.8490(7) -0.0628(5) 0.4452(5) 0.0485(10) Uani 0.371(3) 1 d . . P A 2
H16C H 0.8979 -0.0804 0.5049 0.058 Uiso 0.371(3) 1 calc R U P A 2
H16D H 0.8232 -0.1224 0.4123 0.058 Uiso 0.371(3) 1 calc R U P A 2
C17A C 0.8226(4) 0.0020(3) 0.3686(3) 0.0515(9) Uani 0.629(3) 1 d . . P A 1
H17A H 0.8760 0.0459 0.4072 0.062 Uiso 0.629(3) 1 calc R U P A 1
H17B H 0.7675 0.0407 0.3252 0.062 Uiso 0.629(3) 1 calc R U P A 1
C17B C 0.9066(6) -0.0089(6) 0.4012(5) 0.0515(9) Uani 0.371(3) 1 d . . P A 2
H17C H 0.9732 -0.0412 0.4130 0.062 Uiso 0.371(3) 1 calc R U P A 2
H17D H 0.9221 0.0553 0.4273 0.062 Uiso 0.371(3) 1 calc R U P A 2
C18A C 0.8710(5) -0.0623(5) 0.3196(4) 0.0790(16) Uani 0.629(3) 1 d . . P A 1
H18A H 0.8920 -0.0236 0.2802 0.118 Uiso 0.629(3) 1 calc R U P A 1
H18B H 0.8204 -0.1096 0.2854 0.118 Uiso 0.629(3) 1 calc R U P A 1
H18C H 0.9316 -0.0944 0.3623 0.118 Uiso 0.629(3) 1 calc R U P A 1
C18B C 0.8479(9) 0.0007(9) 0.3010(8) 0.0790(16) Uani 0.371(3) 1 d . . P A 2
H18D H 0.8907 0.0353 0.2763 0.118 Uiso 0.371(3) 1 calc R U P A 2
H18E H 0.7835 0.0356 0.2886 0.118 Uiso 0.371(3) 1 calc R U P A 2
H18F H 0.8322 -0.0625 0.2745 0.118 Uiso 0.371(3) 1 calc R U P A 2
C19 C 0.7308(2) 0.20439(17) 0.40886(14) 0.0410(6) Uani 1 1 d . . . . .
H19 H 0.6936 0.1572 0.3676 0.049 Uiso 1 1 calc R U . . .
C20 C 0.72756(18) 0.29331(16) 0.37244(14) 0.0342(5) Uani 1 1 d . . . . .
C21 C 0.75843(17) 0.39412(16) 0.38926(13) 0.0304(5) Uani 1 1 d . . . . .
C22 C 0.70189(17) 0.41671(16) 0.29709(13) 0.0308(5) Uani 1 1 d . . . . .
C23 C 0.67342(18) 0.31806(17) 0.28000(14) 0.0340(5) Uani 1 1 d . . . . .
C24 C 0.67794(17) 0.50106(15) 0.24640(13) 0.0294(5) Uani 1 1 d . . . . .
C25 C 0.71538(17) 0.59215(16) 0.28326(13) 0.0308(5) Uani 1 1 d . . . . .
C26 C 0.68756(18) 0.67368(16) 0.23432(14) 0.0332(5) Uani 1 1 d . . . . .
H26 H 0.7132 0.7331 0.2610 0.040 Uiso 1 1 calc R U . . .
C27 C 0.62158(18) 0.67019(17) 0.14506(14) 0.0344(5) Uani 1 1 d . . . . .
C28 C 0.58495(19) 0.58211(17) 0.10641(14) 0.0380(6) Uani 1 1 d . . . . .
H28 H 0.5404 0.5788 0.0461 0.046 Uiso 1 1 calc R U . . .
C29 C 0.61316(19) 0.50013(16) 0.15531(14) 0.0359(5) Uani 1 1 d . . . . .
C30 C 0.5778(2) 0.7515(2) 0.00182(15) 0.0476(7) Uani 1 1 d . . . . .
H30A H 0.5095 0.7786 -0.0342 0.057 Uiso 1 1 calc R U . . .
H30B H 0.5802 0.6855 -0.0179 0.057 Uiso 1 1 calc R U . . .
C31 C 0.6618(3) 0.8096(2) -0.0092(2) 0.0647(9) Uani 1 1 d . . . . .
H31A H 0.6537 0.8079 -0.0714 0.078 Uiso 1 1 calc R U . . .
H31B H 0.7299 0.7821 0.0269 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6572(2) 0.9112(2) 0.01824(19) 0.0593(8) Uani 1 1 d . . . . .
H32A H 0.6111 0.9476 -0.0333 0.071 Uiso 1 1 calc R U . . .
H32B H 0.7270 0.9394 0.0374 0.071 Uiso 1 1 calc R U . . .
C33 C 0.61909(19) 0.92143(19) 0.09158(18) 0.0468(7) Uani 1 1 d . . . . .
C34 C 0.6081(2) 1.0106(2) 0.1226(2) 0.0609(9) Uani 1 1 d . . . . .
H34 H 0.6248 1.0647 0.0966 0.073 Uiso 1 1 calc R U . . .
C35 C 0.5741(2) 1.0242(2) 0.1894(2) 0.0635(9) Uani 1 1 d . . . . .
H35 H 0.5669 1.0863 0.2085 0.076 Uiso 1 1 calc R U . . .
C36 C 0.5507(2) 0.9452(2) 0.2283(2) 0.0549(7) Uani 1 1 d . . . . .
H36 H 0.5294 0.9531 0.2758 0.066 Uiso 1 1 calc R U . . .
C37 C 0.55826(19) 0.85525(19) 0.19817(17) 0.0444(6) Uani 1 1 d . . . . .
H37 H 0.5399 0.8016 0.2237 0.053 Uiso 1 1 calc R U . . .
C38 C 0.59288(17) 0.84266(17) 0.13001(16) 0.0380(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.240(3) . ?
O2 C23 1.241(3) . ?
O3 H3 0.8400 . ?
O3 C25 1.352(2) . ?
O4 H4 0.8400 . ?
O4 C29 1.355(3) . ?
N1 C1 1.344(3) . ?
N1 C12 1.417(3) . ?
N1 C15A 1.473(5) . ?
N1 C15B 1.572(10) . ?
N2 C27 1.387(3) . ?
N2 C30 1.467(3) . ?
N2 C38 1.405(3) . ?
C1 C2 1.518(3) . ?
C1 C19 1.394(3) . ?
C2 C3 1.517(3) . ?
C2 C13 1.541(3) . ?
C2 C14 1.537(3) . ?
C3 C4 1.419(3) . ?
C3 C12 1.363(3) . ?
C4 C5 1.412(3) . ?
C4 C9 1.430(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.353(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(3) . ?
C9 C10 1.414(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.528(6) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.562(11) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.500(6) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.493(11) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.541(7) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.543(14) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 C21 1.481(3) . ?
C20 C23 1.460(3) . ?
C21 C22 1.454(3) . ?
C22 C23 1.444(3) . ?
C22 C24 1.418(3) . ?
C24 C25 1.431(3) . ?
C24 C29 1.425(3) . ?
C25 C26 1.372(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.406(3) . ?
C27 C28 1.400(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.508(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.512(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.513(4) . ?
C33 C34 1.389(4) . ?
C33 C38 1.399(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(4) . ?

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
C25 O3 H3 109.5 . . ?
C29 O4 H4 109.5 . . ?
C1 N1 C12 111.17(19) . . ?
C1 N1 C15A 125.4(2) . . ?
C1 N1 C15B 127.9(4) . . ?
C12 N1 C15A 122.6(2) . . ?
C12 N1 C15B 117.1(4) . . ?
C27 N2 C30 121.0(2) . . ?
C27 N2 C38 123.67(19) . . ?
C38 N2 C30 114.62(19) . . ?
N1 C1 C2 108.85(18) . . ?
N1 C1 C19 122.4(2) . . ?
C19 C1 C2 128.7(2) . . ?
C1 C2 C13 109.33(18) . . ?
C1 C2 C14 109.51(19) . . ?
C3 C2 C1 101.54(18) . . ?
C3 C2 C13 110.69(18) . . ?
C3 C2 C14 112.53(18) . . ?
C14 C2 C13 112.6(2) . . ?
C4 C3 C2 130.7(2) . . ?
C12 C3 C2 109.22(19) . . ?
C12 C3 C4 120.1(2) . . ?
C3 C4 C9 117.0(2) . . ?
C5 C4 C3 124.5(2) . . ?
C5 C4 C9 118.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 118.7(2) . . ?
C10 C9 C4 119.9(2) . . ?
C10 C9 C8 121.4(2) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.5(2) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 121.7 . . ?
C10 C11 C12 116.7(2) . . ?
C12 C11 H11 121.7 . . ?
C3 C12 N1 109.17(19) . . ?
C3 C12 C11 123.8(2) . . ?
C11 C12 N1 127.0(2) . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15A H15A 110.2 . . ?
N1 C15A H15B 110.2 . . ?
N1 C15A C16A 107.4(4) . . ?
H15A C15A H15B 108.5 . . ?
C16A C15A H15A 110.2 . . ?
C16A C15A H15B 110.2 . . ?
N1 C15B H15C 107.4 . . ?
N1 C15B H15D 107.4 . . ?
H15C C15B H15D 107.0 . . ?
C16B C15B N1 119.6(6) . . ?
C16B C15B H15C 107.4 . . ?
C16B C15B H15D 107.4 . . ?
C15A C16A H16A 108.8 . . ?
C15A C16A H16B 108.8 . . ?
H16A C16A H16B 107.7 . . ?
C17A C16A C15A 113.9(4) . . ?
C17A C16A H16A 108.8 . . ?
C17A C16A H16B 108.8 . . ?
C15B C16B H16C 108.4 . . ?
C15B C16B H16D 108.4 . . ?
H16C C16B H16D 107.4 . . ?
C17B C16B C15B 115.6(7) . . ?
C17B C16B H16C 108.4 . . ?
C17B C16B H16D 108.4 . . ?
C16A C17A H17A 109.1 . . ?
C16A C17A H17B 109.1 . . ?
C16A C17A C18A 112.6(4) . . ?
H17A C17A H17B 107.8 . . ?
C18A C17A H17A 109.1 . . ?
C18A C17A H17B 109.1 . . ?
C16B C17B H17C 108.8 . . ?
C16B C17B H17D 108.8 . . ?
C16B C17B C18B 113.8(7) . . ?
H17C C17B H17D 107.7 . . ?
C18B C17B H17C 108.8 . . ?
C18B C17B H17D 108.8 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C1 C19 H19 114.0 . . ?
C20 C19 C1 132.1(2) . . ?
C20 C19 H19 114.0 . . ?
C19 C20 C21 146.1(2) . . ?
C19 C20 C23 126.0(2) . . ?
C23 C20 C21 87.85(17) . . ?
O1 C21 C20 136.5(2) . . ?
O1 C21 C22 132.8(2) . . ?
C22 C21 C20 90.73(17) . . ?
C23 C22 C21 89.48(17) . . ?
C24 C22 C21 135.3(2) . . ?
C24 C22 C23 135.06(19) . . ?
O2 C23 C20 133.4(2) . . ?
O2 C23 C22 134.6(2) . . ?
C22 C23 C20 91.92(17) . . ?
C22 C24 C25 122.51(18) . . ?
C22 C24 C29 121.6(2) . . ?
C29 C24 C25 115.87(19) . . ?
O3 C25 C24 121.88(19) . . ?
O3 C25 C26 116.2(2) . . ?
C26 C25 C24 121.82(19) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
N2 C27 C26 121.3(2) . . ?
N2 C27 C28 119.7(2) . . ?
C28 C27 C26 119.1(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
O4 C29 C24 122.22(19) . . ?
O4 C29 C28 115.59(19) . . ?
C28 C29 C24 122.2(2) . . ?
N2 C30 H30A 109.9 . . ?
N2 C30 H30B 109.9 . . ?
N2 C30 C31 108.8(2) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.5(3) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C31 C32 C33 113.7(2) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 C38 117.6(3) . . ?
C38 C33 C32 121.9(3) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 123.1(3) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.7(3) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 N2 119.3(2) . . ?
C33 C38 C37 120.0(2) . . ?
C37 C38 N2 120.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C21 C22 C23 179.8(3) . . . . ?
O1 C21 C22 C24 -4.4(5) . . . . ?
O3 C25 C26 C27 176.8(2) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
N1 C1 C2 C13 116.6(2) . . . . ?
N1 C1 C2 C14 -119.5(2) . . . . ?
N1 C1 C19 C20 -176.4(3) . . . . ?
N1 C15A C16A C17A -63.2(5) . . . . ?
N1 C15B C16B C17B -68.1(9) . . . . ?
N2 C27 C28 C29 179.5(2) . . . . ?
N2 C30 C31 C32 -61.2(3) . . . . ?
C1 N1 C12 C3 2.0(3) . . . . ?
C1 N1 C12 C11 -177.4(2) . . . . ?
C1 N1 C15A C16A 103.1(4) . . . . ?
C1 N1 C15B C16B 92.8(7) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C1 C2 C3 C12 1.6(2) . . . . ?
C1 C19 C20 C21 -2.7(6) . . . . ?
C1 C19 C20 C23 -179.8(3) . . . . ?
C2 C1 C19 C20 3.0(5) . . . . ?
C2 C3 C4 C5 3.7(4) . . . . ?
C2 C3 C4 C9 -175.9(2) . . . . ?
C2 C3 C12 N1 -2.3(3) . . . . ?
C2 C3 C12 C11 177.2(2) . . . . ?
C3 C4 C5 C6 -179.2(2) . . . . ?
C3 C4 C9 C8 178.6(2) . . . . ?
C3 C4 C9 C10 -1.7(3) . . . . ?
C4 C3 C12 N1 179.4(2) . . . . ?
C4 C3 C12 C11 -1.1(4) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C4 C9 C10 C11 0.4(4) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
C5 C4 C9 C10 178.7(2) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C4 0.7(3) . . . . ?
C7 C8 C9 C10 -179.1(2) . . . . ?
C8 C9 C10 C11 -179.8(2) . . . . ?
C9 C4 C5 C6 0.4(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 N1 179.1(2) . . . . ?
C10 C11 C12 C3 -0.2(4) . . . . ?
C12 N1 C1 C2 -0.9(3) . . . . ?
C12 N1 C1 C19 178.6(2) . . . . ?
C12 N1 C15A C16A -88.2(4) . . . . ?
C12 N1 C15B C16B -63.4(7) . . . . ?
C12 C3 C4 C5 -178.4(2) . . . . ?
C12 C3 C4 C9 2.0(3) . . . . ?
C13 C2 C3 C4 63.7(3) . . . . ?
C13 C2 C3 C12 -114.4(2) . . . . ?
C14 C2 C3 C4 -63.3(3) . . . . ?
C14 C2 C3 C12 118.6(2) . . . . ?
C15A N1 C1 C2 168.9(3) . . . . ?
C15A N1 C1 C19 -11.6(5) . . . . ?
C15A N1 C12 C3 -168.1(3) . . . . ?
C15A N1 C12 C11 12.5(4) . . . . ?
C15A N1 C15B C16B -172.6(15) . . . . ?
C15A C16A C17A C18A -167.8(4) . . . . ?
C15B N1 C1 C2 -158.2(4) . . . . ?
C15B N1 C1 C19 21.3(6) . . . . ?
C15B N1 C12 C3 162.0(4) . . . . ?
C15B N1 C12 C11 -17.4(5) . . . . ?
C15B N1 C15A C16A -2.3(8) . . . . ?
C15B C16B C17B C18B -73.0(9) . . . . ?
C19 C1 C2 C3 -179.9(2) . . . . ?
C19 C1 C2 C13 -62.9(3) . . . . ?
C19 C1 C2 C14 61.0(3) . . . . ?
C19 C20 C21 O1 2.4(6) . . . . ?
C19 C20 C21 C22 -176.5(4) . . . . ?
C19 C20 C23 O2 -1.1(4) . . . . ?
C19 C20 C23 C22 177.2(3) . . . . ?
C20 C21 C22 C23 -1.16(18) . . . . ?
C20 C21 C22 C24 174.6(3) . . . . ?
C21 C20 C23 O2 -179.5(3) . . . . ?
C21 C20 C23 C22 -1.16(18) . . . . ?
C21 C22 C23 O2 179.5(3) . . . . ?
C21 C22 C23 C20 1.18(18) . . . . ?
C21 C22 C24 C25 3.2(4) . . . . ?
C21 C22 C24 C29 -175.7(2) . . . . ?
C22 C24 C25 O3 5.7(3) . . . . ?
C22 C24 C25 C26 -176.8(2) . . . . ?
C22 C24 C29 O4 -1.6(4) . . . . ?
C22 C24 C29 C28 176.5(2) . . . . ?
C23 C20 C21 O1 -179.9(3) . . . . ?
C23 C20 C21 C22 1.15(18) . . . . ?
C23 C22 C24 C25 177.2(2) . . . . ?
C23 C22 C24 C29 -1.7(4) . . . . ?
C24 C22 C23 O2 3.8(5) . . . . ?
C24 C22 C23 C20 -174.6(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C24 C29 O4 179.4(2) . . . . ?
C25 C24 C29 C28 -2.4(3) . . . . ?
C25 C26 C27 N2 -179.8(2) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 N2 C30 C31 -111.9(3) . . . . ?
C27 N2 C38 C33 145.2(2) . . . . ?
C27 N2 C38 C37 -40.2(3) . . . . ?
C27 C28 C29 O4 179.7(2) . . . . ?
C27 C28 C29 C24 1.4(4) . . . . ?
C29 C24 C25 O3 -175.3(2) . . . . ?
C29 C24 C25 C26 2.1(3) . . . . ?
C30 N2 C27 C26 145.1(2) . . . . ?
C30 N2 C27 C28 -34.3(3) . . . . ?
C30 N2 C38 C33 -24.9(3) . . . . ?
C30 N2 C38 C37 149.7(2) . . . . ?
C30 C31 C32 C33 32.0(3) . . . . ?
C31 C32 C33 C34 -178.4(3) . . . . ?
C31 C32 C33 C38 1.0(4) . . . . ?
C32 C33 C34 C35 -179.8(3) . . . . ?
C32 C33 C38 N2 -5.7(3) . . . . ?
C32 C33 C38 C37 179.7(2) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C34 C33 C38 N2 173.8(2) . . . . ?
C34 C33 C38 C37 -0.8(3) . . . . ?
C34 C35 C36 C37 -2.1(4) . . . . ?
C35 C36 C37 C38 2.1(4) . . . . ?
C36 C37 C38 N2 -175.1(2) . . . . ?
C36 C37 C38 C33 -0.6(4) . . . . ?
C38 N2 C27 C26 -24.4(3) . . . . ?
C38 N2 C27 C28 156.2(2) . . . . ?
C38 N2 C30 C31 58.6(3) . . . . ?
C38 C33 C34 C35 0.8(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 986050'
