
data_global


data_zyp-3
#TrackingRef '12631_web_deposit_cif_file_0_YupingZhang_1342520646.ZYP-3.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 N4 O3'
_chemical_formula_weight         644.75

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   20.669(8)
_cell_length_b                   6.745(2)
_cell_length_c                   24.891(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.363(14)
_cell_angle_gamma                90.00
_cell_volume                     3390(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9793
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_process_details   sababs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22719
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5934
_reflns_number_gt                3230
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0768P)²+2.3190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5934
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2131
_refine_ls_wR_factor_gt          0.1816
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002

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
C1 C 0.6007(2) 1.3895(6) 0.3891(2) 0.0685(13) Uani 1 1 d . . .
H1 H 0.5629 1.3747 0.3613 0.082 Uiso 1 1 calc R . .
C2 C 0.6402(2) 1.5548(6) 0.3894(2) 0.0669(12) Uani 1 1 d . . .
H2 H 0.6288 1.6496 0.3619 0.080 Uiso 1 1 calc R . .
C3 C 0.6958(3) 1.5802(7) 0.4299(2) 0.0755(14) Uani 1 1 d . . .
H3 H 0.7219 1.6926 0.4303 0.091 Uiso 1 1 calc R . .
C4 C 0.7124(3) 1.4395(8) 0.4694(2) 0.102(2) Uani 1 1 d . . .
H4 H 0.7507 1.4548 0.4966 0.123 Uiso 1 1 calc R . .
C5 C 0.6728(3) 1.2726(7) 0.46985(19) 0.0873(16) Uani 1 1 d . . .
H5 H 0.6845 1.1787 0.4976 0.105 Uiso 1 1 calc R . .
C6 C 0.6165(2) 1.2456(6) 0.42946(18) 0.0571(11) Uani 1 1 d . . .
C7 C 0.5762(2) 1.0610(6) 0.4278(2) 0.0617(12) Uani 1 1 d . . .
C8 C 0.5895(3) 0.9479(7) 0.4779(2) 0.0759(14) Uani 1 1 d . . .
C9 C 0.5346(2) 0.9936(6) 0.3823(2) 0.0650(12) Uani 1 1 d . . .
H9 H 0.5313 1.0733 0.3514 0.078 Uiso 1 1 calc R . .
C10 C 0.4938(2) 0.8150(6) 0.3740(2) 0.0610(11) Uani 1 1 d . . .
C11 C 0.4685(3) 0.7203(6) 0.4154(2) 0.0854(16) Uani 1 1 d . . .
H11 H 0.4769 0.7725 0.4508 0.102 Uiso 1 1 calc R . .
C12 C 0.4312(3) 0.5502(7) 0.4037(2) 0.0855(16) Uani 1 1 d . . .
H12 H 0.4136 0.4917 0.4313 0.103 Uiso 1 1 calc R . .
C13 C 0.4191(2) 0.4643(6) 0.35206(18) 0.0568(11) Uani 1 1 d . . .
C14 C 0.4430(2) 0.5559(6) 0.31095(18) 0.0610(11) Uani 1 1 d . . .
H14 H 0.4350 0.5015 0.2758 0.073 Uiso 1 1 calc R . .
C15 C 0.4793(2) 0.7306(6) 0.32214(19) 0.0639(12) Uani 1 1 d . . .
H15 H 0.4943 0.7928 0.2938 0.077 Uiso 1 1 calc R . .
C16 C 0.37496(19) 0.1577(6) 0.30314(17) 0.0515(10) Uani 1 1 d . . .
C17 C 0.32548(19) -0.0063(6) 0.30255(15) 0.0503(10) Uani 1 1 d . . .
C18 C 0.2958(2) -0.0466(7) 0.34613(16) 0.0666(12) Uani 1 1 d . . .
H18 H 0.3071 0.0269 0.3784 0.080 Uiso 1 1 calc R . .
C19 C 0.2491(2) -0.1965(7) 0.34172(16) 0.0629(12) Uani 1 1 d . . .
C20 C 0.23430(19) -0.3100(6) 0.29439(15) 0.0567(11) Uani 1 1 d . . .
H20 H 0.2042 -0.4136 0.2924 0.068 Uiso 1 1 calc R . .
C21 C 0.26300(18) -0.2740(6) 0.24984(15) 0.0477(9) Uani 1 1 d . . .
C22 C 0.30904(18) -0.1197(6) 0.25543(15) 0.0492(10) Uani 1 1 d . . .
H22 H 0.3294 -0.0924 0.2263 0.059 Uiso 1 1 calc R . .
C23 C 0.2433(2) -0.3867(6) 0.19534(15) 0.0551(11) Uani 1 1 d . . .
C24 C 0.1960(3) -0.5571(7) 0.1984(2) 0.0917(17) Uani 1 1 d . . .
H24A H 0.2158 -0.6461 0.2273 0.138 Uiso 1 1 calc R . .
H24B H 0.1868 -0.6270 0.1640 0.138 Uiso 1 1 calc R . .
H24C H 0.1554 -0.5057 0.2057 0.138 Uiso 1 1 calc R . .
C25 C 0.2083(3) -0.2378(8) 0.15144(18) 0.0874(16) Uani 1 1 d . . .
H25A H 0.1682 -0.1921 0.1609 0.131 Uiso 1 1 calc R . .
H25B H 0.1979 -0.3017 0.1162 0.131 Uiso 1 1 calc R . .
H25C H 0.2370 -0.1270 0.1499 0.131 Uiso 1 1 calc R . .
C26 C 0.3041(2) -0.4678(8) 0.1780(2) 0.0876(16) Uani 1 1 d . . .
H26A H 0.3355 -0.3627 0.1781 0.131 Uiso 1 1 calc R . .
H26B H 0.2916 -0.5222 0.1416 0.131 Uiso 1 1 calc R . .
H26C H 0.3238 -0.5696 0.2031 0.131 Uiso 1 1 calc R . .
C27 C 0.2105(2) -0.2398(8) 0.38520(17) 0.0714(14) Uani 1 1 d . . .
C28 C 0.1587(2) -0.0757(7) 0.45510(15) 0.0621(12) Uani 1 1 d . . .
C29 C 0.1580(2) 0.0993(7) 0.48378(16) 0.0655(12) Uani 1 1 d . . .
H29 H 0.1830 0.2068 0.4766 0.079 Uiso 1 1 calc R . .
C30 C 0.1203(2) 0.1148(6) 0.52290(16) 0.0553(11) Uani 1 1 d . . .
H30 H 0.1198 0.2346 0.5413 0.066 Uiso 1 1 calc R . .
C31 C 0.08281(17) -0.0439(5) 0.53603(14) 0.0436(9) Uani 1 1 d . . .
C32 C 0.0828(2) -0.2141(6) 0.50500(15) 0.0557(11) Uani 1 1 d . . .
H32 H 0.0569 -0.3211 0.5112 0.067 Uiso 1 1 calc R . .
C33 C 0.1197(2) -0.2305(7) 0.46542(16) 0.0661(12) Uani 1 1 d . . .
H33 H 0.1184 -0.3474 0.4454 0.079 Uiso 1 1 calc R . .
C34 C 0.04435(17) -0.0166(5) 0.57796(14) 0.0431(9) Uani 1 1 d . . .
H34 H 0.0372 0.1150 0.5862 0.052 Uiso 1 1 calc R . .
C35 C 0.01732(18) -0.1500(5) 0.60696(14) 0.0404(9) Uani 1 1 d . . .
C36 C 0.0271(2) -0.3567(6) 0.60026(16) 0.0575(11) Uani 1 1 d . . .
C37 C -0.02215(19) -0.0994(5) 0.64821(14) 0.0460(9) Uani 1 1 d . . .
C38 C -0.0159(2) 0.0811(6) 0.67511(16) 0.0602(11) Uani 1 1 d . . .
H38 H 0.0136 0.1753 0.6672 0.072 Uiso 1 1 calc R . .
C39 C -0.0531(3) 0.1224(8) 0.71355(19) 0.0783(14) Uani 1 1 d . . .
H39 H -0.0487 0.2447 0.7312 0.094 Uiso 1 1 calc R . .
C40 C -0.0963(3) -0.0141(9) 0.7260(2) 0.0880(16) Uani 1 1 d . . .
H40 H -0.1205 0.0134 0.7526 0.106 Uiso 1 1 calc R . .
C41 C -0.1039(3) -0.1906(9) 0.6992(2) 0.0888(16) Uani 1 1 d . . .
H41 H -0.1343 -0.2823 0.7068 0.107 Uiso 1 1 calc R . .
C42 C -0.0672(2) -0.2352(7) 0.66101(18) 0.0698(13) Uani 1 1 d . . .
H42 H -0.0725 -0.3576 0.6434 0.084 Uiso 1 1 calc R . .
N1 N 0.6026(3) 0.8648(7) 0.5186(2) 0.1089(17) Uani 1 1 d . . .
N2 N 0.38015(17) 0.2915(5) 0.34369(15) 0.0659(10) Uani 1 1 d . . .
H2A H 0.3567 0.2686 0.3677 0.079 Uiso 1 1 calc R . .
N3 N 0.19742(18) -0.0809(6) 0.41462(14) 0.0762(12) Uani 1 1 d . . .
H3A H 0.2147 0.0298 0.4079 0.091 Uiso 1 1 calc R . .
N4 N 0.0356(3) -0.5234(5) 0.59738(19) 0.0973(16) Uani 1 1 d . . .
O1 O 0.40760(16) 0.1683(5) 0.26786(12) 0.0775(9) Uani 1 1 d . . .
O2 O 0.19150(16) -0.4066(5) 0.39199(12) 0.0829(10) Uani 1 1 d . . .
O3 O 0.2732(2) 0.3002(6) 0.41330(19) 0.1348(16) Uani 1 1 d . . .
H1O3 H 0.3025 0.3330 0.4414 0.202 Uiso 1 1 d R . .
H2O3 H 0.2587 0.4059 0.3963 0.202 Uiso 1 1 d 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
C1 C2 1.381(6) . ?
C1 C6 1.385(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.493(6) . ?
C7 C9 1.346(6) . ?
C7 C8 1.437(7) . ?
C8 N1 1.138(6) . ?
C9 C10 1.459(6) . ?
C9 H9 0.9300 . ?
C10 C15 1.383(6) . ?
C10 C11 1.406(6) . ?
C11 C12 1.378(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(5) . ?
C13 N2 1.406(5) . ?
C14 C15 1.392(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O1 1.219(4) . ?
C16 N2 1.341(5) . ?
C16 C17 1.504(5) . ?
C17 C22 1.381(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(5) . ?
C19 C27 1.504(6) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(5) . ?
C21 C23 1.532(5) . ?
C22 H22 0.9300 . ?
C23 C26 1.516(6) . ?
C23 C24 1.522(6) . ?
C23 C25 1.546(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O2 1.215(5) . ?
C27 N3 1.358(6) . ?
C28 C33 1.376(5) . ?
C28 C29 1.381(6) . ?
C28 N3 1.416(5) . ?
C29 C30 1.374(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(5) . ?
C31 C34 1.453(5) . ?
C32 C33 1.374(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.348(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.424(5) . ?
C35 C37 1.481(5) . ?
C36 N4 1.143(5) . ?
C37 C38 1.382(5) . ?
C37 C42 1.391(5) . ?
C38 C39 1.379(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.364(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.357(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8600 . ?
O3 H1O3 0.8498 . ?
O3 H2O3 0.8500 . ?

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
C2 C1 C6 120.9(4) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 117.9(4) . . ?
C5 C6 C7 120.6(4) . . ?
C1 C6 C7 121.4(4) . . ?
C9 C7 C8 121.3(4) . . ?
C9 C7 C6 123.8(4) . . ?
C8 C7 C6 114.7(4) . . ?
N1 C8 C7 176.4(6) . . ?
C7 C9 C10 130.1(4) . . ?
C7 C9 H9 115.0 . . ?
C10 C9 H9 115.0 . . ?
C15 C10 C11 117.2(4) . . ?
C15 C10 C9 118.4(4) . . ?
C11 C10 C9 124.4(4) . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 N2 123.2(4) . . ?
C12 C13 N2 118.0(4) . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 122.3(4) . . ?
C10 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O1 C16 N2 122.4(4) . . ?
O1 C16 C17 121.1(4) . . ?
N2 C16 C17 116.5(3) . . ?
C22 C17 C18 119.2(4) . . ?
C22 C17 C16 117.3(3) . . ?
C18 C17 C16 123.5(4) . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 C27 123.5(4) . . ?
C20 C19 C27 116.8(4) . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 116.7(3) . . ?
C20 C21 C23 122.9(3) . . ?
C22 C21 C23 120.3(3) . . ?
C17 C22 C21 122.4(3) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C26 C23 C24 108.9(4) . . ?
C26 C23 C21 110.6(3) . . ?
C24 C23 C21 112.5(3) . . ?
C26 C23 C25 108.9(4) . . ?
C24 C23 C25 108.5(4) . . ?
C21 C23 C25 107.4(3) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 N3 123.2(4) . . ?
O2 C27 C19 121.2(4) . . ?
N3 C27 C19 115.6(4) . . ?
C33 C28 C29 118.7(4) . . ?
C33 C28 N3 123.9(4) . . ?
C29 C28 N3 117.3(4) . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 122.2(4) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C32 C31 C30 116.0(3) . . ?
C32 C31 C34 124.9(3) . . ?
C30 C31 C34 119.1(3) . . ?
C33 C32 C31 122.2(4) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C28 120.7(4) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C35 C34 C31 130.8(3) . . ?
C35 C34 H34 114.6 . . ?
C31 C34 H34 114.6 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 C37 124.8(3) . . ?
C36 C35 C37 114.8(3) . . ?
N4 C36 C35 176.9(5) . . ?
C38 C37 C42 117.8(4) . . ?
C38 C37 C35 122.0(3) . . ?
C42 C37 C35 120.1(3) . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.8(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C16 N2 C13 128.3(3) . . ?
C16 N2 H2A 115.8 . . ?
C13 N2 H2A 115.8 . . ?
C27 N3 C28 127.7(4) . . ?
C27 N3 H3A 116.1 . . ?
C28 N3 H3A 116.1 . . ?
H1O3 O3 H2O3 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.049


