 
data_MMW_408_0m
 
_audit_creation_method            SHELXL-2014
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C43 H45 N5 O5'
_chemical_formula_sum
 'C43 H45 N5 O5' 
_chemical_formula_weight          711.84

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            4
_space_group_name_H-M_alt         'P 21'
_space_group_name_Hall            'P 2yb'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    5.8938(18)
_cell_length_b                    19.634(6)
_cell_length_c                    16.520(5)
_cell_angle_alpha                 90
_cell_angle_beta                  92.037(17)
_cell_angle_gamma                 90
_cell_volume                      1910.5(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     2717 
_cell_measurement_theta_min       2.68 
_cell_measurement_theta_max       59.96 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             Yellow-colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured'              
_exptl_crystal_density_diffrn     1.237          
_exptl_crystal_F_000              756
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.392
_exptl_crystal_size_mid           0.171
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     0.657
_shelx_estimated_absorpt_T_min    0.783
_shelx_estimated_absorpt_T_max    0.937
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7830 
_exptl_absorpt_correction_T_max   0.9370 
_exptl_absorpt_process_details    'sadabs' 
 
_exptl_special_details
;
 Crystal selected for X-ray experiment was thin plate
 with dimensions 0.392 mm x 0.171 mm x 0.100 mm
;
 
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_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_reflns_number             26952
_diffrn_reflns_av_unetI/netI      0.0867
_diffrn_reflns_av_R_equivalents   0.0553
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.676
_diffrn_reflns_theta_max          59.956
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.810
_diffrn_measured_fraction_theta_full  0.668
_diffrn_reflns_Laue_measured_fraction_max    0.810
_diffrn_reflns_Laue_measured_fraction_full   0.668
_diffrn_reflns_point_group_measured_fraction_max   0.807
_diffrn_reflns_point_group_measured_fraction_full  0.665
_reflns_number_total              3882
_reflns_number_gt                 2717
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.927
_reflns_Friedel_fraction_max      0.804
_reflns_Friedel_fraction_full     0.660
 
_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.
;
 
_computing_data_collection        'Bruker APEX2'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
 
_refine_special_details
;
 Refined as a 2-component inversion twin.
 Disorder in benzyl group.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+0.1394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.3(3)
_chemical_absolute_configuration  'rm'
_refine_ls_number_reflns          3882
_refine_ls_number_parameters      500
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.0868
_refine_ls_R_factor_gt            0.0401
_refine_ls_wR_factor_ref          0.0765
_refine_ls_wR_factor_gt           0.0683
_refine_ls_goodness_of_fit_ref    1.044
_refine_ls_restrained_S_all       1.046
_refine_ls_shift/su_max           0.009
_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_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 0.4745(5) 0.42519(16) 0.0598(2) 0.0550(9) Uani 1 1 d . . . . .
O2 O 0.4487(5) 0.38834(16) 0.22390(18) 0.0547(9) Uani 1 1 d . . . . .
O3 O 0.5223(5) 0.50123(16) 0.3335(2) 0.0537(9) Uani 1 1 d . . . . .
O4 O 1.0168(7) 0.64327(19) 0.2679(2) 0.0734(11) Uani 1 1 d . . . . .
O5 O 0.7831(7) 0.3862(2) -0.2773(3) 0.0932(13) Uani 1 1 d . . . . .
N1 N 0.8913(7) 0.5364(2) 0.1644(3) 0.0456(12) Uani 1 1 d . . . . .
N2 N 0.6093(7) 0.6065(2) -0.0025(3) 0.0484(11) Uani 1 1 d . . . . .
N3 N 0.4279(9) 0.6476(2) -0.0129(3) 0.0641(13) Uani 1 1 d . . . . .
N4 N 0.2939(8) 0.6340(3) 0.0459(4) 0.0669(14) Uani 1 1 d . . . . .
N5 N 0.3851(8) 0.5843(2) 0.0941(3) 0.0548(11) Uani 1 1 d . . . . .
C1 C 0.7481(8) 0.5152(2) 0.0951(3) 0.0416(13) Uani 1 1 d . . . . .
H1A H 0.8487 0.5041 0.0510 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6317(10) 0.4496(3) 0.1194(3) 0.0437(14) Uani 1 1 d . . . . .
C3 C 0.5097(9) 0.4560(3) 0.1991(3) 0.0449(14) Uani 1 1 d . . . . .
C4 C 0.6603(9) 0.4879(3) 0.2653(3) 0.0436(13) Uani 1 1 d . . . . .
C5 C 0.7681(9) 0.5531(3) 0.2371(3) 0.0430(14) Uani 1 1 d . . . . .
C6 C 0.5813(9) 0.5683(3) 0.0633(3) 0.0417(13) Uani 1 1 d . . . . .
C7 C 0.7934(9) 0.6083(3) -0.0590(3) 0.0615(16) Uani 1 1 d . . . . .
H7A H 0.9374 0.6084 -0.0287 0.074 Uiso 1 1 calc R U . . .
H7B H 0.7835 0.6502 -0.0900 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7877(10) 0.5488(3) -0.1164(3) 0.0546(15) Uani 1 1 d . . . . .
C9 C 0.9672(10) 0.5041(4) -0.1208(4) 0.0706(17) Uani 1 1 d . . . . .
H9 H 1.0946 0.5103 -0.0868 0.085 Uiso 1 1 calc R U . . .
C10 C 0.9621(11) 0.4509(4) -0.1743(4) 0.0783(19) Uani 1 1 d . . . . .
H10 H 1.0849 0.4213 -0.1762 0.094 Uiso 1 1 calc R U . . .
C11 C 0.7744(13) 0.4413(3) -0.2256(4) 0.0680(17) Uani 1 1 d . . . . .
C12 C 0.5952(10) 0.4840(3) -0.2222(3) 0.0688(17) Uani 1 1 d . . . . .
H12 H 0.4683 0.4774 -0.2563 0.083 Uiso 1 1 calc R U . . .
C13 C 0.6012(9) 0.5375(3) -0.1680(4) 0.0630(15) Uani 1 1 d . . . . .
H13 H 0.4771 0.5666 -0.1660 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5922(13) 0.3745(4) -0.3306(4) 0.119(2) Uani 1 1 d . . . . .
H14A H 0.4608 0.3655 -0.2996 0.178 Uiso 1 1 calc R U . . .
H14B H 0.6217 0.3360 -0.3645 0.178 Uiso 1 1 calc R U . . .
H14C H 0.5652 0.4140 -0.3638 0.178 Uiso 1 1 calc R U . . .
C15 C 0.5709(9) 0.3879(3) -0.0029(3) 0.0776(18) Uani 1 1 d . . . . .
H15A H 0.7023 0.3632 0.0185 0.093 Uiso 1 1 calc R U . . .
H15B H 0.6217 0.4191 -0.0440 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4053(9) 0.3389(3) -0.0403(4) 0.0490(14) Uani 1 1 d . . . . .
C17 C 0.2139(10) 0.3185(3) -0.0029(3) 0.0649(16) Uani 1 1 d . . . . .
H17 H 0.1799 0.3370 0.0471 0.078 Uiso 1 1 calc R U . . .
C18 C 0.0709(10) 0.2709(3) -0.0384(4) 0.0735(17) Uani 1 1 d . . . . .
H18 H -0.0589 0.2573 -0.0124 0.088 Uiso 1 1 calc R U . . .
C19 C 0.1187(11) 0.2440(3) -0.1111(5) 0.0734(18) Uani 1 1 d . . . . .
H19 H 0.0205 0.2125 -0.1356 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3098(13) 0.2630(3) -0.1484(4) 0.0775(18) Uani 1 1 d . . . . .
H20 H 0.3441 0.2438 -0.1979 0.093 Uiso 1 1 calc R U . . .
C21 C 0.4517(10) 0.3101(3) -0.1136(4) 0.0682(16) Uani 1 1 d . . . . .
H21 H 0.5820 0.3229 -0.1398 0.082 Uiso 1 1 calc R U . . .
C22 C 0.2127(8) 0.3772(3) 0.2283(3) 0.0578(14) Uani 1 1 d . . . . .
H22A H 0.1368 0.3928 0.1786 0.069 Uiso 1 1 calc R U . . .
H22B H 0.1543 0.4033 0.2728 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1641(11) 0.3041(3) 0.2404(3) 0.0515(14) Uani 1 1 d . . . . .
C24 C 0.3200(11) 0.2615(3) 0.2761(4) 0.0754(17) Uani 1 1 d . . . . .
H24 H 0.4615 0.2783 0.2929 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2694(14) 0.1929(4) 0.2876(4) 0.094(2) Uani 1 1 d . . . . .
H25 H 0.3765 0.1643 0.3124 0.112 Uiso 1 1 calc R U . . .
C26 C 0.0635(16) 0.1679(3) 0.2626(4) 0.082(2) Uani 1 1 d . . . . .
H26 H 0.0284 0.1223 0.2708 0.099 Uiso 1 1 calc R U . . .
C27 C -0.0901(11) 0.2100(4) 0.2255(4) 0.093(2) Uani 1 1 d . . . . .
H27 H -0.2296 0.1931 0.2068 0.111 Uiso 1 1 calc R U . . .
C28 C -0.0394(11) 0.2777(3) 0.2158(4) 0.084(2) Uani 1 1 d . . . . .
H28 H -0.1479 0.3062 0.1916 0.100 Uiso 1 1 calc R U . . .
C29 C 0.5797(11) 0.4611(3) 0.4015(4) 0.092(2) Uani 1 1 d . . . . .
H29A H 0.7346 0.4706 0.4199 0.110 Uiso 1 1 calc R U . . .
H29B H 0.5685 0.4132 0.3875 0.110 Uiso 1 1 calc R U . . .
C30 C 0.4205(13) 0.4774(4) 0.4669(4) 0.0717(18) Uani 1 1 d . . . . .
C31 C 0.4476(16) 0.5333(5) 0.5143(7) 0.139(3) Uani 1 1 d . . . . .
H31 H 0.5688 0.5625 0.5062 0.166 Uiso 1 1 calc R U . . .
C32 C 0.295(2) 0.5478(5) 0.5756(6) 0.156(4) Uani 1 1 d . . . . .
H32 H 0.3134 0.5869 0.6068 0.188 Uiso 1 1 calc R U . . .
C33 C 0.129(2) 0.5058(7) 0.5884(5) 0.124(3) Uani 1 1 d . . . . .
H33 H 0.0291 0.5154 0.6294 0.149 Uiso 1 1 calc R U . . .
C34 C 0.0980(15) 0.4491(7) 0.5437(7) 0.137(3) Uani 1 1 d . . . . .
H34 H -0.0197 0.4191 0.5538 0.164 Uiso 1 1 calc R U . . .
C35 C 0.2462(16) 0.4367(4) 0.4824(5) 0.109(2) Uani 1 1 d . . . . .
H35 H 0.2233 0.3981 0.4505 0.131 Uiso 1 1 calc R U . . .
C36 C 0.9377(8) 0.5811(3) 0.2991(3) 0.0558(15) Uani 1 1 d . . . . .
H36A H 0.8660 0.5886 0.3503 0.067 Uiso 1 1 calc R U . . .
H36B H 1.0627 0.5495 0.3078 0.067 Uiso 1 1 calc R U . . .
C37 C 1.2110(10) 0.6695(3) 0.3087(4) 0.0838(18) Uani 1 1 d . . . . .
H37A H 1.2792 0.7034 0.2744 0.101 Uiso 1 1 calc R U . . .
H37B H 1.3201 0.6330 0.3169 0.101 Uiso 1 1 calc R U . . .
C38 C 1.1667(13) 0.7011(3) 0.3885(4) 0.0675(17) Uani 1 1 d D . . . .
C39 C 1.3336(16) 0.7021(4) 0.4471(6) 0.136(3) Uani 1 1 d D . . . .
H39 H 1.4641 0.6769 0.4384 0.163 Uiso 1 1 calc R U . A 1
C40A C 1.324(3) 0.7369(7) 0.5164(8) 0.108(6) Uiso 0.70(3) 1 d . . P B 1
H40A H 1.4511 0.7442 0.5501 0.129 Uiso 0.70(3) 1 calc R U P B 1
C40B C 1.182(8) 0.723(2) 0.531(3) 0.127(18) Uiso 0.30(3) 1 d . . P B 2
H40B H 1.1835 0.6924 0.5735 0.152 Uiso 0.30(3) 1 calc R U P B 2
C41 C 1.101(3) 0.7624(6) 0.5358(7) 0.164(6) Uani 1 1 d . . . . .
H41 H 1.0742 0.7795 0.5871 0.197 Uiso 1 1 calc R U . B 1
C42 C 0.937(2) 0.7610(6) 0.4800(9) 0.210(6) Uani 1 1 d . . . . .
H42 H 0.7978 0.7807 0.4901 0.252 Uiso 1 1 calc R U . . .
C43 C 0.9718(15) 0.7303(4) 0.4060(6) 0.142(3) Uani 1 1 d D . . . .
H43 H 0.8538 0.7302 0.3671 0.170 Uiso 1 1 calc R U . . .
H2 H 0.745(6) 0.415(2) 0.127(2) 0.038(14) Uiso 1 1 d . . . . .
H3 H 0.375(6) 0.4826(18) 0.189(2) 0.028(13) Uiso 1 1 d . . . . .
H4 H 0.776(6) 0.448(2) 0.279(2) 0.037(12) Uiso 1 1 d . . . . .
H5 H 0.636(7) 0.588(2) 0.226(2) 0.049(13) Uiso 1 1 d . . . . .
H1 H 0.983(7) 0.570(2) 0.149(2) 0.045(16) Uiso 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 C15 1.404(5) . ?
O1 C2 1.411(5) . ?
O2 C22 1.412(5) . ?
O2 C3 1.440(5) . ?
O3 C29 1.402(6) . ?
O3 C4 1.438(5) . ?
O4 C36 1.409(5) . ?
O4 C37 1.405(6) . ?
O5 C11 1.379(6) . ?
O5 C14 1.424(6) . ?
N1 C1 1.458(5) . ?
N1 C5 1.463(5) . ?
N2 C6 1.337(5) . ?
N2 N3 1.345(5) . ?
N2 C7 1.456(6) . ?
N3 N4 1.301(5) . ?
N4 N5 1.358(5) . ?
N5 C6 1.318(5) . ?
C1 C6 1.514(6) . ?
C1 C2 1.520(6) . ?
C2 C3 1.528(6) . ?
C3 C4 1.518(6) . ?
C4 C5 1.511(6) . ?
C5 C36 1.509(6) . ?
C7 C8 1.504(7) . ?
C8 C9 1.378(7) . ?
C8 C13 1.384(6) . ?
C9 C10 1.368(7) . ?
C10 C11 1.382(7) . ?
C11 C12 1.351(7) . ?
C12 C13 1.379(6) . ?
C15 C16 1.490(6) . ?
C16 C17 1.366(6) . ?
C16 C21 1.372(6) . ?
C17 C18 1.376(7) . ?
C18 C19 1.350(7) . ?
C19 C20 1.355(7) . ?
C20 C21 1.360(7) . ?
C22 C23 1.479(6) . ?
C23 C28 1.357(7) . ?
C23 C24 1.362(6) . ?
C24 C25 1.393(8) . ?
C25 C26 1.360(7) . ?
C26 C27 1.356(8) . ?
C27 C28 1.373(8) . ?
C29 C30 1.491(8) . ?
C30 C35 1.334(9) . ?
C30 C31 1.353(10) . ?
C31 C32 1.405(10) . ?
C32 C33 1.305(10) . ?
C33 C34 1.345(10) . ?
C34 C35 1.383(10) . ?
C37 C38 1.488(8) . ?
C38 C43 1.325(8) . ?
C38 C39 1.355(8) . ?
C39 C40A 1.336(13) . ?
C39 C40B 1.72(5) . ?
C40A C41 1.45(2) . ?
C40B C41 0.91(3) . ?
C41 C42 1.308(13) . ?
C42 C43 1.384(12) . ?
 
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
C15 O1 C2 114.7(4) . . ?
C22 O2 C3 114.4(4) . . ?
C29 O3 C4 113.4(4) . . ?
C36 O4 C37 114.7(4) . . ?
C11 O5 C14 117.7(5) . . ?
C1 N1 C5 114.7(4) . . ?
C6 N2 N3 108.6(4) . . ?
C6 N2 C7 130.6(5) . . ?
N3 N2 C7 120.7(5) . . ?
N4 N3 N2 106.5(4) . . ?
N3 N4 N5 110.3(4) . . ?
C6 N5 N4 106.3(4) . . ?
N1 C1 C6 115.2(4) . . ?
N1 C1 C2 106.8(4) . . ?
C6 C1 C2 112.4(4) . . ?
O1 C2 C1 113.3(4) . . ?
O1 C2 C3 108.2(4) . . ?
C1 C2 C3 112.8(4) . . ?
O2 C3 C4 108.7(4) . . ?
O2 C3 C2 107.4(4) . . ?
C4 C3 C2 112.0(4) . . ?
O3 C4 C5 110.1(4) . . ?
O3 C4 C3 107.9(4) . . ?
C5 C4 C3 111.6(4) . . ?
N1 C5 C36 107.7(4) . . ?
N1 C5 C4 106.8(4) . . ?
C36 C5 C4 112.1(4) . . ?
N5 C6 N2 108.4(5) . . ?
N5 C6 C1 126.8(6) . . ?
N2 C6 C1 124.8(5) . . ?
N2 C7 C8 112.6(4) . . ?
C9 C8 C13 117.3(6) . . ?
C9 C8 C7 121.8(6) . . ?
C13 C8 C7 120.8(6) . . ?
C10 C9 C8 121.4(5) . . ?
C9 C10 C11 119.9(6) . . ?
C12 C11 O5 124.0(7) . . ?
C12 C11 C10 119.9(6) . . ?
O5 C11 C10 116.1(7) . . ?
C11 C12 C13 119.8(6) . . ?
C8 C13 C12 121.5(5) . . ?
O1 C15 C16 111.5(4) . . ?
C17 C16 C21 118.2(5) . . ?
C17 C16 C15 122.7(5) . . ?
C21 C16 C15 119.0(5) . . ?
C16 C17 C18 120.5(5) . . ?
C19 C18 C17 120.1(6) . . ?
C18 C19 C20 120.0(6) . . ?
C19 C20 C21 120.2(6) . . ?
C20 C21 C16 120.9(5) . . ?
O2 C22 C23 110.7(4) . . ?
C28 C23 C24 118.1(5) . . ?
C28 C23 C22 120.3(5) . . ?
C24 C23 C22 121.6(5) . . ?
C23 C24 C25 120.6(6) . . ?
C26 C25 C24 120.1(6) . . ?
C27 C26 C25 119.4(6) . . ?
C26 C27 C28 119.9(6) . . ?
C23 C28 C27 122.0(6) . . ?
O3 C29 C30 108.6(5) . . ?
C35 C30 C31 116.7(7) . . ?
C35 C30 C29 121.3(8) . . ?
C31 C30 C29 122.0(8) . . ?
C30 C31 C32 121.0(9) . . ?
C33 C32 C31 119.5(10) . . ?
C32 C33 C34 121.4(10) . . ?
C33 C34 C35 118.2(9) . . ?
C30 C35 C34 123.1(8) . . ?
O4 C36 C5 106.7(4) . . ?
O4 C37 C38 114.3(5) . . ?
C43 C38 C39 116.7(7) . . ?
C43 C38 C37 123.7(7) . . ?
C39 C38 C37 119.6(7) . . ?
C40A C39 C38 124.6(11) . . ?
C38 C39 C40B 101.1(15) . . ?
C39 C40A C41 115.6(16) . . ?
C41 C40B C39 124(5) . . ?
C40B C41 C42 107(3) . . ?
C42 C41 C40A 119.0(11) . . ?
C41 C42 C43 120.3(11) . . ?
C38 C43 C42 122.5(9) . . ?
 
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 
N1 H1 N5  0.90(4) 2.58(4) 3.308(6) 139(3) 1_655
C5 H5 N5  1.05(4) 2.60(4) 3.267(7) 121(3) .
C3 H3 N5  0.96(4) 2.55(4) 3.131(7) 120(2) .
C7 H7A N4  0.97 2.45 3.406(6) 168.3 1_655
N1 H1 N5  0.90(4) 2.58(4) 3.308(6) 139(3) 1_655
C5 H5 N5  1.05(4) 2.60(4) 3.267(7) 121(3) .
C3 H3 N5  0.96(4) 2.55(4) 3.131(7) 120(2) .
C7 H7A N4  0.97 2.45 3.406(6) 168.3 1_655
N1 H1 N5  0.90(4) 2.58(4) 3.308(6) 139(3) 1_655
C5 H5 N5  1.05(4) 2.60(4) 3.267(7) 121(3) .
C3 H3 N5  0.96(4) 2.55(4) 3.131(7) 120(2) .
C7 H7A N4  0.97 2.45 3.406(6) 168.3 1_655
N1 H1 N5  0.90(4) 2.58(4) 3.308(6) 139(3) 1_655
C5 H5 N5  1.05(4) 2.60(4) 3.267(7) 121(3) .
C3 H3 N5  0.96(4) 2.55(4) 3.131(7) 120(2) .
C7 H7A N4  0.97 2.45 3.406(6) 168.3 1_655
C7 H7A N4  0.97 2.45 3.406(6) 168.3 1_655
C3 H3 N5  0.96(4) 2.55(4) 3.131(7) 120(2) .
C5 H5 N5  1.05(4) 2.60(4) 3.267(7) 121(3) .
N1 H1 N5  0.90(4) 2.58(4) 3.308(6) 139(3) 1_655
C7 H7A N4  0.97 2.45 3.406(6) 168.3 1_655
C3 H3 N5  0.96(4) 2.55(4) 3.131(7) 120(2) .
C5 H5 N5  1.05(4) 2.60(4) 3.267(7) 121(3) .
N1 H1 N5  0.90(4) 2.58(4) 3.308(6) 139(3) 1_655
C7 H7A N4  0.97 2.45 3.406(6) 168.3 1_655
C3 H3 N5  0.96(4) 2.55(4) 3.131(7) 120(2) .
C5 H5 N5  1.05(4) 2.60(4) 3.267(7) 121(3) .
N1 H1 N5  0.90(4) 2.58(4) 3.308(6) 139(3) 1_655
 
_refine_diff_density_max    0.137
_refine_diff_density_min   -0.136
_refine_diff_density_rms    0.030

_shelxl_version_number 2014-3



