 
data_a
 
_audit_creation_method            SHELXL-2014/6
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C18.50 H37 N7 O7.50' 
_chemical_formula_weight          477.55

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    14.325(2)
_cell_length_b                    12.234(2)
_cell_length_c                    29.447(5)
_cell_angle_alpha                 90
_cell_angle_beta                  102.398(4)
_cell_angle_gamma                 90
_cell_volume                      5040.2(15)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.259          
_exptl_crystal_F_000              2056
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.098
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             61716
_diffrn_reflns_av_unetI/netI      0.1794
_diffrn_reflns_av_R_equivalents   0.2198
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -40
_diffrn_reflns_limit_l_max        40
_diffrn_reflns_theta_min          1.750
_diffrn_reflns_theta_max          28.999
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              13409
_reflns_number_gt                 5215
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0040(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          13409
_refine_ls_number_parameters      611
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2222
_refine_ls_R_factor_gt            0.0897
_refine_ls_wR_factor_ref          0.2715
_refine_ls_wR_factor_gt           0.2017
_refine_ls_goodness_of_fit_ref    1.055
_refine_ls_restrained_S_all       1.055
_refine_ls_shift/su_max           0.053
_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_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
N1 N 0.2892(2) 0.7080(3) 0.34571(12) 0.0250(8) Uani 1 1 d . . . . .
N2 N 0.3252(2) 0.6861(3) 0.43089(12) 0.0249(8) Uani 1 1 d . . . . .
N3 N 0.2567(2) 0.5391(3) 0.38069(12) 0.0238(8) Uani 1 1 d . . . . .
N4 N 0.4580(2) 0.5876(3) 0.38388(13) 0.0281(8) Uani 1 1 d . . . . .
N5 N 0.1962(2) 0.7520(3) 0.33719(12) 0.0261(8) Uani 1 1 d . . . . .
H5N H 0.1531 0.7356 0.3590 0.031 Uiso 1 1 d R U . . .
N6 N 0.2413(2) 0.7246(3) 0.44278(12) 0.0283(8) Uani 1 1 d . . . . .
H6N H 0.1755 0.7080 0.4208 0.034 Uiso 1 1 d R U . . .
N7 N 0.2500(2) 0.4244(3) 0.37533(13) 0.0296(9) Uani 1 1 d . . . . .
H7N H 0.3130 0.3813 0.3760 0.036 Uiso 1 1 d R U . . .
O1 O 0.2223(2) 0.8606(3) 0.27812(12) 0.0477(10) Uani 1 1 d . . . . .
O2 O 0.0794(2) 0.8530(3) 0.29905(11) 0.0349(8) Uani 1 1 d . . . . .
O3 O 0.3217(2) 0.7891(4) 0.51288(13) 0.0627(12) Uani 1 1 d . . . . .
O4 O 0.1607(2) 0.7978(3) 0.49019(11) 0.0406(9) Uani 1 1 d . . . . .
O5 O 0.0903(2) 0.4154(2) 0.37718(11) 0.0319(8) Uani 1 1 d . . . . .
O6 O 0.1813(2) 0.2644(2) 0.37566(11) 0.0312(7) Uani 1 1 d . . . . .
C1 C 0.3491(3) 0.7426(4) 0.39065(15) 0.0281(10) Uani 1 1 d . . . . .
C2 C 0.4501(3) 0.7069(3) 0.38947(16) 0.0299(10) Uani 1 1 d . . . . .
H2A H 0.4706 0.7443 0.3634 0.036 Uiso 1 1 calc R U . . .
H2B H 0.4939 0.7298 0.4187 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3464(3) 0.8653(4) 0.39631(17) 0.0349(11) Uani 1 1 d . . . . .
H3A H 0.3625 0.9008 0.3691 0.052 Uiso 1 1 calc R U . . .
H3B H 0.2822 0.8877 0.3990 0.052 Uiso 1 1 calc R U . . .
H3C H 0.3928 0.8870 0.4244 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3258(3) 0.5665(3) 0.42539(15) 0.0259(10) Uani 1 1 d . . . . .
C5 C 0.4277(3) 0.5354(4) 0.42308(16) 0.0298(10) Uani 1 1 d . . . . .
H5A H 0.4716 0.5573 0.4524 0.036 Uiso 1 1 calc R U . . .
H5B H 0.4319 0.4551 0.4201 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2961(3) 0.5137(4) 0.46624(16) 0.0365(11) Uani 1 1 d . . . . .
H6A H 0.2964 0.4340 0.4627 0.055 Uiso 1 1 calc R U . . .
H6B H 0.3409 0.5345 0.4950 0.055 Uiso 1 1 calc R U . . .
H6C H 0.2316 0.5381 0.4676 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2892(3) 0.5888(3) 0.34006(15) 0.0247(9) Uani 1 1 d . . . . .
C8 C 0.3918(3) 0.5567(4) 0.34050(15) 0.0281(10) Uani 1 1 d . . . . .
H8A H 0.3951 0.4767 0.3362 0.034 Uiso 1 1 calc R U . . .
H8B H 0.4121 0.5925 0.3140 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2240(3) 0.5569(4) 0.29453(16) 0.0345(11) Uani 1 1 d . . . . .
H9A H 0.2245 0.4773 0.2910 0.052 Uiso 1 1 calc R U . . .
H9B H 0.1589 0.5816 0.2943 0.052 Uiso 1 1 calc R U . . .
H9C H 0.2465 0.5912 0.2688 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1718(3) 0.8245(4) 0.30261(16) 0.0292(10) Uani 1 1 d . . . . .
C11 C 0.0380(4) 0.9302(5) 0.2629(2) 0.0520(15) Uani 1 1 d . . . . .
H11A H 0.0794 0.9363 0.2401 0.062 Uiso 1 1 calc R U . . .
H11B H 0.0337 1.0032 0.2768 0.062 Uiso 1 1 calc R U . . .
C12 C -0.0566(4) 0.8940(6) 0.2396(2) 0.073(2) Uani 1 1 d . . . . .
H12A H -0.0841 0.9465 0.2152 0.110 Uiso 1 1 calc R U . . .
H12B H -0.0520 0.8221 0.2255 0.110 Uiso 1 1 calc R U . . .
H12C H -0.0976 0.8889 0.2622 0.110 Uiso 1 1 calc R U . . .
C13 C 0.2484(3) 0.7707(4) 0.48412(17) 0.0362(12) Uani 1 1 d . . . . .
C16 C 0.1674(3) 0.3730(3) 0.37639(15) 0.0259(10) Uani 1 1 d . . . . .
C17 C 0.1004(3) 0.1971(3) 0.37935(18) 0.0336(11) Uani 1 1 d . . . . .
H17A H 0.0479 0.2068 0.3517 0.040 Uiso 1 1 calc R U . . .
H17B H 0.0764 0.2171 0.4074 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1347(4) 0.0822(4) 0.3826(2) 0.0480(14) Uani 1 1 d . . . . .
H18A H 0.0819 0.0332 0.3852 0.072 Uiso 1 1 calc R U . . .
H18B H 0.1582 0.0636 0.3547 0.072 Uiso 1 1 calc R U . . .
H18C H 0.1866 0.0739 0.4101 0.072 Uiso 1 1 calc R U . . .
N1A N 0.8307(2) 0.7378(3) 0.34505(12) 0.0225(8) Uani 1 1 d . . . . .
N2A N 0.8629(2) 0.7086(3) 0.43049(12) 0.0232(8) Uani 1 1 d . . . . .
N3A N 0.8544(2) 0.5580(3) 0.37737(11) 0.0204(7) Uani 1 1 d . . . . .
N4A N 1.0257(2) 0.6959(3) 0.38966(12) 0.0244(8) Uani 1 1 d . . . . .
N5A N 0.7300(2) 0.7347(3) 0.33348(12) 0.0255(8) Uani 1 1 d . . . . .
H5NA H 0.7013 0.6928 0.3509 0.031 Uiso 1 1 d R U . . .
N6A N 0.7714(2) 0.7035(3) 0.44057(13) 0.0280(8) Uani 1 1 d . . . . .
H6NA H 0.7259 0.6615 0.4208 0.034 Uiso 1 1 d R U . . .
N7A N 0.8839(2) 0.4502(3) 0.37093(12) 0.0242(8) Uani 1 1 d . . . . .
H7NA H 0.9435 0.4345 0.3702 0.029 Uiso 1 1 d R U . . .
O1A O 0.7176(2) 0.8598(3) 0.27445(11) 0.0348(8) Uani 1 1 d . . . . .
O2A O 0.58916(19) 0.7706(2) 0.28994(10) 0.0302(7) Uani 1 1 d . . . . .
O3A O 0.8149(2) 0.8023(3) 0.50762(12) 0.0477(10) Uani 1 1 d . . . . .
O4A O 0.6632(2) 0.7411(3) 0.48069(11) 0.0420(9) Uani 1 1 d . . . . .
O5A O 0.7327(2) 0.3800(2) 0.35921(11) 0.0339(8) Uani 1 1 d . . . . .
O6A O 0.85840(19) 0.2804(2) 0.34839(11) 0.0286(7) Uani 1 1 d . . . . .
C1A C 0.8704(3) 0.7831(3) 0.39189(14) 0.0237(9) Uani 1 1 d . . . . .
C2A C 0.9776(3) 0.7992(3) 0.39474(16) 0.0257(10) Uani 1 1 d . . . . .
H2AA H 0.9867 0.8502 0.3699 0.031 Uiso 1 1 calc R U . . .
H2AB H 1.0071 0.8325 0.4251 0.031 Uiso 1 1 calc R U . . .
C3A C 0.8238(3) 0.8916(4) 0.39819(17) 0.0331(11) Uani 1 1 d . . . . .
H3AA H 0.8290 0.9407 0.3725 0.050 Uiso 1 1 calc R U . . .
H3AB H 0.7562 0.8798 0.3984 0.050 Uiso 1 1 calc R U . . .
H3AC H 0.8560 0.9246 0.4277 0.050 Uiso 1 1 calc R U . . .
C4A C 0.9037(3) 0.6003(3) 0.42430(14) 0.0220(9) Uani 1 1 d . . . . .
C5A C 1.0104(3) 0.6207(3) 0.42663(14) 0.0240(9) Uani 1 1 d . . . . .
H5AA H 1.0400 0.6521 0.4573 0.029 Uiso 1 1 calc R U . . .
H5AB H 1.0424 0.5502 0.4235 0.029 Uiso 1 1 calc R U . . .
C6A C 0.8875(3) 0.5231(4) 0.46179(15) 0.0290(10) Uani 1 1 d . . . . .
H6AA H 0.9149 0.4515 0.4573 0.043 Uiso 1 1 calc R U . . .
H6AB H 0.9184 0.5523 0.4923 0.043 Uiso 1 1 calc R U . . .
H6AC H 0.8188 0.5154 0.4601 0.043 Uiso 1 1 calc R U . . .
C7A C 0.8734(3) 0.6302(3) 0.33920(14) 0.0226(9) Uani 1 1 d . . . . .
C8A C 0.9797(3) 0.6488(3) 0.34408(14) 0.0240(9) Uani 1 1 d . . . . .
H8AA H 1.0108 0.5783 0.3400 0.029 Uiso 1 1 calc R U . . .
H8AB H 0.9898 0.6988 0.3191 0.029 Uiso 1 1 calc R U . . .
C9A C 0.8292(3) 0.5834(3) 0.29197(15) 0.0275(10) Uani 1 1 d . . . . .
H9AA H 0.8579 0.5121 0.2884 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.7602 0.5747 0.2892 0.041 Uiso 1 1 calc R U . . .
H9AC H 0.8408 0.6332 0.2677 0.041 Uiso 1 1 calc R U . . .
C10A C 0.6841(3) 0.7951(3) 0.29717(16) 0.0266(10) Uani 1 1 d . . . . .
C11A C 0.5280(3) 0.8336(4) 0.25400(16) 0.0345(11) Uani 1 1 d . . . . .
H11C H 0.5516 0.8300 0.2248 0.041 Uiso 1 1 calc R U . . .
H11D H 0.5272 0.9112 0.2636 0.041 Uiso 1 1 calc R U . . .
C12A C 0.4295(3) 0.7859(4) 0.24677(17) 0.0427(13) Uani 1 1 d . . . . .
H12D H 0.3861 0.8271 0.2225 0.064 Uiso 1 1 calc R U . . .
H12E H 0.4311 0.7093 0.2373 0.064 Uiso 1 1 calc R U . . .
H12F H 0.4068 0.7902 0.2758 0.064 Uiso 1 1 calc R U . . .
C13A C 0.7569(3) 0.7535(4) 0.47922(17) 0.0347(11) Uani 1 1 d . . . . .
C14B C 0.6278(8) 0.7843(9) 0.5167(4) 0.039(2) Uani 0.659(8) 1 d . . P A 1
H14A H 0.6753 0.7752 0.5462 0.047 Uiso 0.659(8) 1 calc R U P A 1
H14B H 0.5688 0.7450 0.5194 0.047 Uiso 0.659(8) 1 calc R U P A 1
C15A C 0.6064(6) 0.9025(7) 0.5080(3) 0.061(2) Uani 0.659(8) 1 d . . P A 1
H15A H 0.5812 0.9329 0.5337 0.092 Uiso 0.659(8) 1 calc R U P A 1
H15B H 0.6650 0.9412 0.5057 0.092 Uiso 0.659(8) 1 calc R U P A 1
H15C H 0.5588 0.9110 0.4789 0.092 Uiso 0.659(8) 1 calc R U P A 1
C14A C 0.6520(18) 0.820(2) 0.5250(9) 0.039(2) Uani 0.341(8) 1 d . . P A 2
H14E H 0.6868 0.7901 0.5551 0.047 Uiso 0.341(8) 1 calc R U P A 2
H14F H 0.6738 0.8958 0.5213 0.047 Uiso 0.341(8) 1 calc R U P A 2
C15B C 0.5472(12) 0.8145(15) 0.5203(6) 0.061(2) Uani 0.341(8) 1 d . . P A 2
H15G H 0.5288 0.8585 0.5448 0.092 Uiso 0.341(8) 1 calc R U P A 2
H15H H 0.5153 0.8429 0.4898 0.092 Uiso 0.341(8) 1 calc R U P A 2
H15I H 0.5281 0.7384 0.5232 0.092 Uiso 0.341(8) 1 calc R U P A 2
C16A C 0.8176(3) 0.3720(4) 0.35935(15) 0.0266(10) Uani 1 1 d . . . . .
C17A C 0.7934(3) 0.1909(3) 0.33035(17) 0.0335(11) Uani 1 1 d . . . . .
H17C H 0.7398 0.2181 0.3059 0.040 Uiso 1 1 calc R U . . .
H17D H 0.7669 0.1582 0.3556 0.040 Uiso 1 1 calc R U . . .
C18A C 0.8498(3) 0.1081(4) 0.31060(17) 0.0349(11) Uani 1 1 d . . . . .
H18D H 0.8084 0.0465 0.2981 0.052 Uiso 1 1 calc R U . . .
H18E H 0.8756 0.1414 0.2856 0.052 Uiso 1 1 calc R U . . .
H18F H 0.9026 0.0818 0.3351 0.052 Uiso 1 1 calc R U . . .
O1W O 0.64294(19) 0.5722(2) 0.37828(11) 0.0327(8) Uani 1 1 d . . . . .
H1WA H 0.5758 0.5619 0.3795 0.039 Uiso 1 1 d R U . . .
H1WB H 0.6758 0.5044 0.3800 0.039 Uiso 1 1 d R U . . .
O1S O 0.4072(3) 0.2832(3) 0.36164(15) 0.0700(12) Uani 1 1 d . . . . .
H1SO H 0.4743 0.2610 0.3704 0.084 Uiso 1 1 d R U . . .
C1S C 0.3708(5) 0.1916(7) 0.3307(3) 0.100(3) Uani 1 1 d . . . . .
H1SC H 0.3470 0.1342 0.3484 0.151 Uiso 1 1 calc R U . . .
H1SA H 0.4224 0.1623 0.3172 0.151 Uiso 1 1 calc R U . . .
H1SB H 0.3186 0.2173 0.3057 0.151 Uiso 1 1 calc R U . . .
O2W O 0.5898(3) 0.2608(5) 0.39358(18) 0.1054(19) Uani 1 1 d . . . . .
H2WA H 0.6277 0.3110 0.3843 0.126 Uiso 1 1 d R U . . .
H2WB H 0.6240 0.2493 0.4229 0.126 Uiso 1 1 d R U . . .
C14 C 0.1487(15) 0.884(2) 0.5224(9) 0.042(3) Uani 0.342(18) 1 d . . P B 1
H14C H 0.2051 0.8898 0.5484 0.050 Uiso 0.342(18) 1 calc R U P B 1
H14D H 0.1359 0.9552 0.5066 0.050 Uiso 0.342(18) 1 calc R U P B 1
C15 C 0.071(4) 0.845(5) 0.537(2) 0.054(4) Uani 0.342(18) 1 d . . P B 1
H15D H 0.0538 0.8961 0.5594 0.082 Uiso 0.342(18) 1 calc R U P B 1
H15E H 0.0172 0.8381 0.5100 0.082 Uiso 0.342(18) 1 calc R U P B 1
H15F H 0.0857 0.7734 0.5514 0.082 Uiso 0.342(18) 1 calc R U P B 1
C14' C 0.1569(7) 0.8329(11) 0.5371(4) 0.042(3) Uani 0.658(18) 1 d . . P B 2
H14G H 0.1993 0.8966 0.5463 0.050 Uiso 0.658(18) 1 calc R U P B 2
H14H H 0.1782 0.7730 0.5596 0.050 Uiso 0.658(18) 1 calc R U P B 2
C15' C 0.054(2) 0.863(3) 0.5369(12) 0.054(4) Uani 0.658(18) 1 d . . P B 2
H15J H 0.0490 0.8874 0.5680 0.082 Uiso 0.658(18) 1 calc R U P B 2
H15K H 0.0336 0.9228 0.5146 0.082 Uiso 0.658(18) 1 calc R U P B 2
H15L H 0.0126 0.7996 0.5278 0.082 Uiso 0.658(18) 1 calc R U P B 2
 
 
_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 N5 1.408(4) . ?
N1 C7 1.468(5) . ?
N1 C1 1.476(5) . ?
N2 N6 1.403(5) . ?
N2 C4 1.473(5) . ?
N2 C1 1.474(6) . ?
N3 N7 1.413(5) . ?
N3 C7 1.502(5) . ?
N3 C4 1.505(5) . ?
N4 C5 1.465(5) . ?
N4 C8 1.468(5) . ?
N4 C2 1.476(5) . ?
N5 C10 1.339(5) . ?
N5 H5N 1.0028 . ?
N6 C13 1.326(5) . ?
N6 H6N 1.0433 . ?
N7 C16 1.346(5) . ?
N7 H7N 1.0423 . ?
O1 C10 1.210(5) . ?
O2 C10 1.351(5) . ?
O2 C11 1.451(5) . ?
O3 C13 1.220(5) . ?
O4 C13 1.347(5) . ?
O4 C14 1.45(2) . ?
O4 C14' 1.459(10) . ?
O5 C16 1.224(5) . ?
O6 C16 1.345(5) . ?
O6 C17 1.445(5) . ?
C1 C3 1.513(6) . ?
C1 C2 1.519(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.506(6) . ?
C4 C5 1.524(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.511(6) . ?
C7 C8 1.518(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.451(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 C18 1.486(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1A N5A 1.410(4) . ?
N1A C7A 1.477(5) . ?
N1A C1A 1.482(5) . ?
N2A N6A 1.406(4) . ?
N2A C4A 1.475(5) . ?
N2A C1A 1.479(5) . ?
N3A N7A 1.410(4) . ?
N3A C7A 1.499(5) . ?
N3A C4A 1.502(5) . ?
N4A C2A 1.462(5) . ?
N4A C5A 1.477(5) . ?
N4A C8A 1.479(5) . ?
N5A C10A 1.349(5) . ?
N5A H5NA 0.8856 . ?
N6A C13A 1.347(6) . ?
N6A H6NA 0.9307 . ?
N7A C16A 1.339(5) . ?
N7A H7NA 0.8795 . ?
O1A C10A 1.201(5) . ?
O2A C10A 1.363(5) . ?
O2A C11A 1.444(5) . ?
O3A C13A 1.204(6) . ?
O4A C13A 1.361(5) . ?
O4A C14B 1.374(12) . ?
O4A C14A 1.66(2) . ?
O5A C16A 1.219(5) . ?
O6A C16A 1.336(5) . ?
O6A C17A 1.461(5) . ?
C1A C3A 1.515(6) . ?
C1A C2A 1.533(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A C6A 1.508(6) . ?
C4A C5A 1.536(5) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C9A 1.511(6) . ?
C7A C8A 1.516(5) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C11A C12A 1.500(6) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C14B C15A 1.489(15) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14A C15B 1.48(3) . ?
C14A H14E 0.9900 . ?
C14A H14F 0.9900 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C17A C18A 1.490(6) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
O1W H1WA 0.9789 . ?
O1W H1WB 0.9500 . ?
O1S C1S 1.468(8) . ?
O1S H1SO 0.9798 . ?
C1S H1SC 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
O2W H2WA 0.9002 . ?
O2W H2WB 0.9067 . ?
C14 C15 1.36(6) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C14' C15' 1.52(3) . ?
C14' H14G 0.9900 . ?
C14' H14H 0.9900 . ?
C15' H15J 0.9800 . ?
C15' H15K 0.9800 . ?
C15' H15L 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
N5 N1 C7 112.5(3) . . ?
N5 N1 C1 113.3(3) . . ?
C7 N1 C1 111.8(3) . . ?
N6 N2 C4 112.7(3) . . ?
N6 N2 C1 113.8(3) . . ?
C4 N2 C1 111.7(3) . . ?
N7 N3 C7 109.8(3) . . ?
N7 N3 C4 109.6(3) . . ?
C7 N3 C4 110.4(3) . . ?
C5 N4 C8 109.1(3) . . ?
C5 N4 C2 107.5(3) . . ?
C8 N4 C2 107.5(3) . . ?
C10 N5 N1 118.1(3) . . ?
C10 N5 H5N 121.6 . . ?
N1 N5 H5N 119.9 . . ?
C13 N6 N2 118.1(3) . . ?
C13 N6 H6N 122.2 . . ?
N2 N6 H6N 119.2 . . ?
C16 N7 N3 120.0(3) . . ?
C16 N7 H7N 121.7 . . ?
N3 N7 H7N 117.5 . . ?
C10 O2 C11 117.7(4) . . ?
C13 O4 C14 120.6(9) . . ?
C13 O4 C14' 115.1(5) . . ?
C16 O6 C17 115.9(3) . . ?
N2 C1 N1 113.3(3) . . ?
N2 C1 C3 111.1(4) . . ?
N1 C1 C3 111.1(4) . . ?
N2 C1 C2 105.7(3) . . ?
N1 C1 C2 105.7(3) . . ?
C3 C1 C2 109.5(4) . . ?
N4 C2 C1 112.5(3) . . ?
N4 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N4 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 N3 107.4(3) . . ?
N2 C4 C6 109.2(4) . . ?
N3 C4 C6 110.9(3) . . ?
N2 C4 C5 106.3(3) . . ?
N3 C4 C5 111.2(3) . . ?
C6 C4 C5 111.5(4) . . ?
N4 C5 C4 112.1(3) . . ?
N4 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
N4 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 N3 107.7(3) . . ?
N1 C7 C9 110.0(4) . . ?
N3 C7 C9 111.3(3) . . ?
N1 C7 C8 106.2(3) . . ?
N3 C7 C8 110.7(3) . . ?
C9 C7 C8 110.7(4) . . ?
N4 C8 C7 112.6(4) . . ?
N4 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 N5 127.1(4) . . ?
O1 C10 O2 124.1(4) . . ?
N5 C10 O2 108.8(4) . . ?
O2 C11 C12 110.0(4) . . ?
O2 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
O2 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 N6 126.9(4) . . ?
O3 C13 O4 123.4(4) . . ?
N6 C13 O4 109.7(4) . . ?
O5 C16 O6 123.8(4) . . ?
O5 C16 N7 127.1(4) . . ?
O6 C16 N7 109.1(3) . . ?
O6 C17 C18 106.5(4) . . ?
O6 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O6 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5A N1A C7A 112.1(3) . . ?
N5A N1A C1A 113.8(3) . . ?
C7A N1A C1A 110.9(3) . . ?
N6A N2A C4A 113.5(3) . . ?
N6A N2A C1A 114.5(3) . . ?
C4A N2A C1A 111.3(3) . . ?
N7A N3A C7A 110.0(3) . . ?
N7A N3A C4A 110.5(3) . . ?
C7A N3A C4A 111.2(3) . . ?
C2A N4A C5A 108.4(3) . . ?
C2A N4A C8A 107.6(3) . . ?
C5A N4A C8A 108.6(3) . . ?
C10A N5A N1A 118.4(3) . . ?
C10A N5A H5NA 124.6 . . ?
N1A N5A H5NA 117.0 . . ?
C13A N6A N2A 118.6(4) . . ?
C13A N6A H6NA 124.4 . . ?
N2A N6A H6NA 116.9 . . ?
C16A N7A N3A 119.0(3) . . ?
C16A N7A H7NA 118.4 . . ?
N3A N7A H7NA 121.9 . . ?
C10A O2A C11A 115.2(3) . . ?
C13A O4A C14B 120.7(6) . . ?
C13A O4A C14A 102.9(9) . . ?
C16A O6A C17A 116.1(3) . . ?
N2A C1A N1A 114.0(3) . . ?
N2A C1A C3A 109.8(3) . . ?
N1A C1A C3A 110.5(3) . . ?
N2A C1A C2A 105.9(3) . . ?
N1A C1A C2A 106.2(3) . . ?
C3A C1A C2A 110.1(3) . . ?
N4A C2A C1A 111.8(3) . . ?
N4A C2A H2AA 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
N4A C2A H2AB 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N2A C4A N3A 107.6(3) . . ?
N2A C4A C6A 110.2(3) . . ?
N3A C4A C6A 110.0(3) . . ?
N2A C4A C5A 105.4(3) . . ?
N3A C4A C5A 111.3(3) . . ?
C6A C4A C5A 112.1(3) . . ?
N4A C5A C4A 111.8(3) . . ?
N4A C5A H5AA 109.3 . . ?
C4A C5A H5AA 109.3 . . ?
N4A C5A H5AB 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
H5AA C5A H5AB 107.9 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N1A C7A N3A 106.9(3) . . ?
N1A C7A C9A 110.0(3) . . ?
N3A C7A C9A 111.1(3) . . ?
N1A C7A C8A 106.7(3) . . ?
N3A C7A C8A 111.0(3) . . ?
C9A C7A C8A 111.0(3) . . ?
N4A C8A C7A 112.8(3) . . ?
N4A C8A H8AA 109.0 . . ?
C7A C8A H8AA 109.0 . . ?
N4A C8A H8AB 109.0 . . ?
C7A C8A H8AB 109.0 . . ?
H8AA C8A H8AB 107.8 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O1A C10A N5A 128.1(4) . . ?
O1A C10A O2A 124.2(4) . . ?
N5A C10A O2A 107.7(4) . . ?
O2A C11A C12A 107.5(4) . . ?
O2A C11A H11C 110.2 . . ?
C12A C11A H11C 110.2 . . ?
O2A C11A H11D 110.2 . . ?
C12A C11A H11D 110.2 . . ?
H11C C11A H11D 108.5 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O3A C13A N6A 127.1(4) . . ?
O3A C13A O4A 124.9(4) . . ?
N6A C13A O4A 108.0(4) . . ?
O4A C14B C15A 109.7(10) . . ?
O4A C14B H14A 109.7 . . ?
C15A C14B H14A 109.7 . . ?
O4A C14B H14B 109.7 . . ?
C15A C14B H14B 109.7 . . ?
H14A C14B H14B 108.2 . . ?
C14B C15A H15A 109.5 . . ?
C14B C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14B C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C15B C14A O4A 99.6(13) . . ?
C15B C14A H14E 111.8 . . ?
O4A C14A H14E 111.8 . . ?
C15B C14A H14F 111.9 . . ?
O4A C14A H14F 111.8 . . ?
H14E C14A H14F 109.6 . . ?
C14A C15B H15G 109.5 . . ?
C14A C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
C14A C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
O5A C16A O6A 123.6(4) . . ?
O5A C16A N7A 126.6(4) . . ?
O6A C16A N7A 109.8(4) . . ?
O6A C17A C18A 107.1(4) . . ?
O6A C17A H17C 110.3 . . ?
C18A C17A H17C 110.3 . . ?
O6A C17A H17D 110.3 . . ?
C18A C17A H17D 110.3 . . ?
H17C C17A H17D 108.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
H1WA O1W H1WB 111.4 . . ?
C1S O1S H1SO 98.6 . . ?
O1S C1S H1SC 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
H1SC C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SC C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H2WA O2W H2WB 99.0 . . ?
C15 C14 O4 100(3) . . ?
C15 C14 H14C 111.8 . . ?
O4 C14 H14C 111.8 . . ?
C15 C14 H14D 111.8 . . ?
O4 C14 H14D 111.8 . . ?
H14C C14 H14D 109.5 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
O4 C14' C15' 107.5(14) . . ?
O4 C14' H14G 110.2 . . ?
C15' C14' H14G 110.2 . . ?
O4 C14' H14H 110.2 . . ?
C15' C14' H14H 110.2 . . ?
H14G C14' H14H 108.5 . . ?
C14' C15' H15J 109.5 . . ?
C14' C15' H15K 109.5 . . ?
H15J C15' H15K 109.5 . . ?
C14' C15' H15L 109.5 . . ?
H15J C15' H15L 109.5 . . ?
H15K C15' H15L 109.5 . . ?
 
_refine_diff_density_max    0.903
_refine_diff_density_min   -0.393
_refine_diff_density_rms    0.093

_shelxl_version_number 2014/6



