data_ys_f_13
_audit_creation_date               2019-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C243 H241 N23 O30 S7'
_chemical_formula_sum              'C243 H241 N23 O30 S7'
_chemical_formula_weight           4187.99
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
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'
 'S' 'S' 0.3331 0.5567 '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        'hexagonal'
_space_group_IT_number             179
_space_group_name_H-M_alt          'P 65 2 2'
_space_group_name_Hall             'P 65 2 (0 0 1)'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x-y, x, z+5/6'
 '-y, x-y, z+2/3'
 '-x, -y, z+1/2'
 '-x+y, -x, z+1/3'
 'y, -x+y, z+1/6'
 'x-y, -y, -z'
 '-x, -x+y, -z+1/3'
 'y, x, -z+2/3'
 '-y, -x, -z+1/6'
 '-x+y, y, -z+1/2'
 'x, x-y, -z+5/6'

_cell_length_a                     17.2882(14)
_cell_length_b                     17.2882(14)
_cell_length_c                     95.075(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       24609(4)
_cell_formula_units_Z              3
_cell_measurement_reflns_used      9915
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        29.18
_cell_measurement_theta_min        2.32
_shelx_estimated_absorpt_T_max     0.953
_shelx_estimated_absorpt_T_min     0.830
_exptl_absorpt_coefficient_mu      0.852
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colorless
_exptl_crystal_density_diffrn      0.848
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               6636
_exptl_crystal_size_max            0.227
_exptl_crystal_size_mid            0.102
_exptl_crystal_size_min            0.057
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0698
_diffrn_reflns_av_unetI/netI       0.0263
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         63
_diffrn_reflns_limit_l_min         -63
_diffrn_reflns_number              44063
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          30.916
_diffrn_reflns_theta_max           30.916
_diffrn_reflns_theta_min           2.789
_diffrn_ambient_temperature        99.98
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type    'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method         'omega scans'
_diffrn_radiation_monochromator    mirrors
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'INCOATEC Imus micro-focus source'
_reflns_Friedel_coverage           0.546
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       1.000
_reflns_number_gt                  1947
_reflns_number_total               2557
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           0.139
_refine_diff_density_min           -0.116
_refine_diff_density_rms           0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 526 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.087(15)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       757
_refine_ls_number_reflns           2557
_refine_ls_number_restraints       1458
_refine_ls_R_factor_all            0.0875
_refine_ls_R_factor_gt             0.0697
_refine_ls_restrained_S_all        0.909
_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)+(0.1688P)²+8.4749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1992
_refine_ls_wR_factor_ref           0.2171
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C_3) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.05
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: HAAA(0.875) HAAB(0.875) HABC(0.125) HABD(0.125) HABE(0.125)
 NT(0.875) S1(0.875) O3(0.875) O2(0.875) C4(0.875) C9(0.875) H9(0.875)
 C8(0.875) H8(0.875) C7(0.875) C6(0.875) H6(0.875) C5(0.875) H5(0.875)
 CB(0.875) HBA(0.875) HBB(0.875) CG(0.875) HG(0.875) CD(0.875) HDA(0.875)
 HDB(0.875) HDC(0.875) HA(0.875) HBC(0.125) HBD(0.125) C10(0.875) C11(0.875)
 C12(0.875) C13(0.875) H13(0.875) C14(0.875) H14(0.875) C15(0.875) H15(0.875)
 C16(0.875) H16(0.875) C17(0.875) H17(0.875) C18(0.875) C19(0.875) H19(0.875)
 C20(0.875) H20(0.875) C21(0.875) H21(0.875) C22(0.875) H22(0.875) C23(0.875)
 H23(0.875) C24(0.875) C25(0.875) H25(0.875) C26(0.875) H26(0.875) C27(0.875)
 H27(0.875) C28(0.875) H28(0.875) C29(0.875) H29(0.875) HAAA(0.875) HAAB(0.875)
 HABC(0.125) HABD(0.125) HABE(0.125) NT(0.875) S1(0.875) O3(0.875) O2(0.875)
 C4(0.875) C9(0.875) H9(0.875) C8(0.875) H8(0.875) C7(0.875) C6(0.875)
 H6(0.875) C5(0.875) H5(0.875) CB(0.875) HBA(0.875) HBB(0.875) CG(0.875)
 HG(0.875) CD(0.875) HDA(0.875) HDB(0.875) HDC(0.875) HA(0.875) HBC(0.125)
 HBD(0.125) C10(0.875) C11(0.875) C12(0.875) C13(0.875) H13(0.875) C14(0.875)
 H14(0.875) C15(0.875) H15(0.875) C16(0.875) H16(0.875) C17(0.875) H17(0.875)
 C18(0.875) C19(0.875) H19(0.875) C20(0.875) H20(0.875) C21(0.875) H21(0.875)
 C22(0.875) H22(0.875) C23(0.875) H23(0.875) C24(0.875) C29(0.875) H29(0.875)
 C28(0.875) H28(0.875) C27(0.875) H27(0.875) C26(0.875) H26(0.875) C25(0.875)
 H25(0.875)
5.a Ternary CH refined with riding coordinates:
 CA(HA), CG(HG), CA(HA), CG(HG)
5.b Secondary CH2 refined with riding coordinates:
 CA(HAAA,HAAB), CB(HBA,HBB), CA(HAAA,HAAB), CB(HBA,HBB)
5.c Me refined with riding coordinates:
 CB(HBA,HBB,HBC), CA(HABC,HABD,HABE), CD(HDA,HDB,HDC), CB(HBA,HBB,HBC),
 CA(HABC,HABD,HABE), CD(HDA,HDB,HDC)
5.d Aromatic/amide H refined with riding coordinates:
 N(H), C9(H9), C8(H8), C6(H6), C5(H5), N(HA), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), N(H), C9(H9), C8(H8), C6(H6), C5(H5),
 N(HA), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C29(H29), C28(H28), C27(H27), C26(H26), C25(H25)
5.e X=CH2 refined with riding coordinates:
 N(HBC,HBD), N(HBC,HBD)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 O_2 O 0.0817(14) -0.3974(14) -0.00622(19) 0.257(9) Uani 1 1 d . U . . .
 N_2 N 0.2202(16) -0.4606(16) 0.0120(2) 0.256(10) Uani 1 1 d . U . . .
 H_2 H 0.273789 -0.452100 0.010147 0.308 Uiso 1 1 calc R . . . .
 CA_2 C 0.1933(19) -0.396(2) 0.0083(3) 0.241(11) Uani 1 1 d . U . . .
 HA_2 H 0.163188 -0.385696 0.016485 0.290 Uiso 1 1 calc R . . . .
 C_2 C 0.1305(17) -0.4278(18) -0.0045(3) 0.225(12) Uani 1 1 d . U . . .
 CB_2 C 0.2722(19) -0.3067(18) 0.0033(3) 0.308(15) Uani 1 1 d . U . . .
 HBA_2 H 0.250828 -0.265431 0.000950 0.462 Uiso 1 1 calc R . . . .
 HBB_2 H 0.316753 -0.280900 0.010849 0.462 Uiso 1 1 calc R . . . .
 HBC_2 H 0.299361 -0.316869 -0.005002 0.462 Uiso 1 1 calc R . . . .
 O_3 O -0.2273(15) -0.6402(16) -0.0074(2) 0.278(10) Uani 1 1 d . U . . .
 C_3 C -0.1548(19) -0.6356(17) -0.0056(3) 0.215(12) Uani 1 1 d . U . . .
 CA_3 C -0.1139(16) -0.6699(18) -0.0162(3) 0.222(10) Uani 1 1 d . U . . .
 HAAA_3 H -0.156139 -0.734155 -0.017814 0.267 Uiso 0.875 1 calc R . P A 1
 HAAB_3 H -0.106904 -0.638547 -0.025242 0.267 Uiso 0.875 1 calc R . P A 1
 HABC_3 H -0.056131 -0.659354 -0.012691 0.334 Uiso 0.125 1 calc R . P B 2
 HABD_3 H -0.153847 -0.734060 -0.017636 0.334 Uiso 0.125 1 calc R . P B 2
 HABE_3 H -0.105160 -0.638458 -0.025162 0.334 Uiso 0.125 1 calc R . P B 2
 NT_3 N -0.0283(16) -0.6593(14) -0.0123(2) 0.196(8) Uani 0.875 1 d . U P C 1
 S1_3 S -0.0295(9) -0.7424(8) -0.00352(12) 0.221(4) Uani 0.875 1 d . U P C 1
 O3_3 O 0.0644(15) -0.7170(15) -0.0023(2) 0.229(9) Uani 0.875 1 d . U P C 1
 O2_3 O -0.0802(14) -0.7508(13) 0.00844(19) 0.223(9) Uani 0.875 1 d . U P C 1
 C4_3 C -0.0862(19) -0.8385(15) -0.0136(2) 0.189(10) Uani 0.875 1 d . U P C 1
 C9_3 C -0.1772(19) -0.8916(18) -0.0114(3) 0.202(11) Uani 0.875 1 d . U P C 1
 H9_3 H -0.208920 -0.878452 -0.004596 0.242 Uiso 0.875 1 calc R . P C 1
 C8_3 C -0.2172(18) -0.9649(17) -0.0201(3) 0.178(10) Uani 0.875 1 d . U P C 1
 H8_3 H -0.278718 -1.006036 -0.018457 0.213 Uiso 0.875 1 calc R . P C 1
 C7_3 C -0.1770(19) -0.9840(17) -0.0306(3) 0.169(10) Uani 0.875 1 d . U P C 1
 C6_3 C -0.0849(18) -0.9297(17) -0.0331(2) 0.184(10) Uani 0.875 1 d . U P C 1
 H6_3 H -0.055076 -0.942731 -0.040270 0.220 Uiso 0.875 1 calc R . P C 1
 C5_3 C -0.0393(18) -0.8547(16) -0.0242(2) 0.173(9) Uani 0.875 1 d . U P C 1
 H5_3 H 0.022922 -0.815291 -0.025435 0.207 Uiso 0.875 1 calc R . P C 1
 CB_3 C 0.0419(17) -0.6205(17) -0.0236(3) 0.211(10) Uani 0.875 1 d . U P C 1
 HBA_3 H 0.088086 -0.636703 -0.021493 0.253 Uiso 0.875 1 calc R . P C 1
 HBB_3 H 0.013804 -0.649414 -0.032666 0.253 Uiso 0.875 1 calc R . P C 1
 CG_3 C 0.088(2) -0.521(2) -0.0257(3) 0.233(13) Uani 0.875 1 d . U P C 1
 HG_3 H 0.039550 -0.505316 -0.025581 0.280 Uiso 0.875 1 calc R . P C 1
 CD_3 C 0.1379(18) -0.486(2) -0.0394(2) 0.256(13) Uani 0.875 1 d . U P C 1
 HDA_3 H 0.097193 -0.515309 -0.047338 0.384 Uiso 0.875 1 calc R . P C 1
 HDB_3 H 0.161714 -0.421365 -0.039971 0.384 Uiso 0.875 1 calc R . P C 1
 HDC_3 H 0.187299 -0.498448 -0.039875 0.384 Uiso 0.875 1 calc R . P C 1
 N_3 N 0.1389(16) -0.4844(14) -0.0129(2) 0.227(9) Uani 1 1 d . U . . .
 HA_3 H 0.178162 -0.500489 -0.010619 0.273 Uiso 0.875 1 calc R . P C 1
 HBC_3 H 0.106908 -0.503470 -0.020675 0.273 Uiso 0.125 1 calc R . P C 2
 HBD_3 H 0.176458 -0.502954 -0.010763 0.273 Uiso 0.125 1 calc R . P C 2
 C10_3 C -0.2269(18) -1.0632(18) -0.0395(3) 0.202(10) Uani 0.875 1 d . U P C 1
 C11_3 C -0.2012(18) -1.1243(18) -0.0415(2) 0.190(10) Uani 0.875 1 d . U P C 1
 C12_3 C -0.1272(18) -1.1230(16) -0.0334(3) 0.200(11) Uani 0.875 1 d . U P C 1
 C13_3 C -0.1110(18) -1.1020(14) -0.0193(3) 0.213(11) Uani 0.875 1 d . U P C 1
 H13_3 H -0.150445 -1.090121 -0.014006 0.255 Uiso 0.875 1 calc R . P C 1
 C14_3 C -0.037(2) -1.0984(15) -0.0129(3) 0.229(14) Uani 0.875 1 d . U P C 1
 H14_3 H -0.028130 -1.085177 -0.003090 0.275 Uiso 0.875 1 calc R . P C 1
 C15_3 C 0.025(2) -1.113(2) -0.0200(3) 0.276(15) Uani 0.875 1 d . U P C 1
 H15_3 H 0.076797 -1.107827 -0.015506 0.331 Uiso 0.875 1 calc R . P C 1
 C16_3 C 0.006(2) -1.136(2) -0.0339(3) 0.264(13) Uani 0.875 1 d . U P C 1
 H16_3 H 0.044160 -1.149298 -0.039184 0.317 Uiso 0.875 1 calc R . P C 1
 C17_3 C -0.069(2) -1.1392(19) -0.0405(3) 0.225(12) Uani 0.875 1 d . U P C 1
 H17_3 H -0.078192 -1.153450 -0.050198 0.270 Uiso 0.875 1 calc R . P C 1
 C18_3 C -0.2530(17) -1.2010(18) -0.0509(3) 0.199(11) Uani 0.875 1 d . U P C 1
 C19_3 C -0.3000(16) -1.2893(19) -0.0466(3) 0.200(11) Uani 0.875 1 d . U P C 1
 H19_3 H -0.303492 -1.300721 -0.036824 0.240 Uiso 0.875 1 calc R . P C 1
 C20_3 C -0.3421(18) -1.3620(19) -0.0555(3) 0.209(11) Uani 0.875 1 d . U P C 1
 H20_3 H -0.373822 -1.421506 -0.052015 0.250 Uiso 0.875 1 calc R . P C 1
 C21_3 C -0.335(2) -1.343(2) -0.0696(3) 0.224(13) Uani 0.875 1 d . U P C 1
 H21_3 H -0.362530 -1.390485 -0.076098 0.268 Uiso 0.875 1 calc R . P C 1
 C22_3 C -0.290(2) -1.256(2) -0.0745(3) 0.226(13) Uani 0.875 1 d . U P C 1
 H22_3 H -0.288278 -1.244851 -0.084346 0.271 Uiso 0.875 1 calc R . P C 1
 C23_3 C -0.2473(19) -1.1860(18) -0.0652(3) 0.221(12) Uani 0.875 1 d . U P C 1
 H23_3 H -0.213725 -1.126683 -0.068707 0.265 Uiso 0.875 1 calc R . P C 1
 C24_3 C -0.314(2) -1.074(2) -0.0452(3) 0.262(13) Uani 0.875 1 d . U P C 1
 C25_3 C -0.308(2) -1.002(2) -0.0529(3) 0.259(13) Uani 0.875 1 d . U P C 1
 H25_3 H -0.252215 -0.949605 -0.054370 0.311 Uiso 0.875 1 calc R . P C 1
 C26_3 C -0.387(3) -1.007(2) -0.0583(3) 0.275(14) Uani 0.875 1 d . U P C 1
 H26_3 H -0.385644 -0.957791 -0.062953 0.330 Uiso 0.875 1 calc R . P C 1
 C27_3 C -0.465(3) -1.086(3) -0.0567(4) 0.34(2) Uani 0.875 1 d . U P C 1
 H27_3 H -0.517652 -1.092147 -0.061038 0.413 Uiso 0.875 1 calc R . P C 1
 C28_3 C -0.471(3) -1.158(3) -0.0490(4) 0.355(19) Uani 0.875 1 d . U P C 1
 H28_3 H -0.528024 -1.209674 -0.047697 0.426 Uiso 0.875 1 calc R . P C 1
 C29_3 C -0.397(2) -1.154(2) -0.0432(3) 0.325(17) Uani 0.875 1 d . U P C 1
 H29_3 H -0.400800 -1.202910 -0.038040 0.390 Uiso 0.875 1 calc R . P C 1
 O_4 O 0.2712(12) -0.5270(16) -0.01865(19) 0.278(10) Uani 1 1 d . U . . .
 N_4 N 0.4953(15) -0.3959(15) -0.0065(2) 0.236(10) Uani 1 1 d . U . . .
 H_4 H 0.546882 -0.393727 -0.007607 0.284 Uiso 1 1 calc R . . . .
 CA_4 C 0.4302(16) -0.4333(19) -0.0181(3) 0.221(10) Uani 1 1 d . U . . .
 HA_4 H 0.413989 -0.386050 -0.019744 0.265 Uiso 1 1 calc R . . . .
 C_4 C 0.3424(18) -0.5128(19) -0.0136(3) 0.202(11) Uani 1 1 d . U . . .
 CB_4 C 0.4589(17) -0.447(2) -0.0328(2) 0.277(14) Uani 1 1 d . U . . .
 HBA_4 H 0.407177 -0.472523 -0.039132 0.416 Uiso 1 1 calc R . . . .
 HBB_4 H 0.505238 -0.389531 -0.036538 0.416 Uiso 1 1 calc R . . . .
 HBC_4 H 0.482527 -0.488036 -0.032133 0.416 Uiso 1 1 calc R . . . .
 O_1 O 0.0809(13) -0.5459(15) 0.0198(2) 0.267(9) Uani 1 1 d . U . . .
 C_1 C 0.156(2) -0.535(2) 0.0186(3) 0.222(11) Uani 1 1 d . U . . .
 CA_1 C 0.1753(16) -0.6065(18) 0.0239(3) 0.232(10) Uani 1 1 d . U . . .
 HAAA_1 H 0.156003 -0.619872 0.033882 0.279 Uiso 0.875 1 calc R . P D 1
 HAAB_1 H 0.139851 -0.661799 0.018429 0.279 Uiso 0.875 1 calc R . P D 1
 HABC_1 H 0.238134 -0.587928 0.022210 0.348 Uiso 0.125 1 calc R . P E 2
 HABD_1 H 0.163265 -0.614818 0.034070 0.348 Uiso 0.125 1 calc R . P E 2
 HABE_1 H 0.136977 -0.662773 0.019032 0.348 Uiso 0.125 1 calc R . P E 2
 NT_1 N 0.2712(15) -0.5795(16) 0.0230(2) 0.201(8) Uani 0.875 1 d . U P F 1
 S1_1 S 0.3289(9) -0.5307(9) 0.03675(11) 0.225(4) Uani 0.875 1 d . U P F 1
 O3_1 O 0.4217(13) -0.4889(15) 0.03289(19) 0.236(9) Uani 0.875 1 d . U P F 1
 O2_1 O 0.2995(15) -0.4726(15) 0.0419(2) 0.235(9) Uani 0.875 1 d . U P F 1
 C4_1 C 0.3070(19) -0.6092(15) 0.0500(2) 0.205(11) Uani 0.875 1 d . U P F 1
 C9_1 C 0.2386(18) -0.6312(17) 0.0598(3) 0.195(10) Uani 0.875 1 d . U P F 1
 H9_1 H 0.203289 -0.603228 0.059618 0.234 Uiso 0.875 1 calc R . P F 1
 C8_1 C 0.2247(18) -0.6956(18) 0.0698(3) 0.199(11) Uani 0.875 1 d . U P F 1
 H8_1 H 0.178353 -0.713202 0.076515 0.239 Uiso 0.875 1 calc R . P F 1
 C7_1 C 0.280(2) -0.7356(14) 0.0699(3) 0.227(12) Uani 0.875 1 d . U P F 1
 C6_1 C 0.3466(18) -0.7148(18) 0.0599(3) 0.239(12) Uani 0.875 1 d . U P F 1
 H6_1 H 0.381552 -0.743238 0.059780 0.287 Uiso 0.875 1 calc R . P F 1
 C5_1 C 0.3589(16) -0.6501(17) 0.0500(3) 0.219(11) Uani 0.875 1 d . U P F 1
 H5_1 H 0.404090 -0.633242 0.043082 0.263 Uiso 0.875 1 calc R . P F 1
 CB_1 C 0.2849(19) -0.6494(19) 0.0165(3) 0.224(11) Uani 0.875 1 d . U P F 1
 HBA_1 H 0.244145 -0.708117 0.020789 0.269 Uiso 0.875 1 calc R . P F 1
 HBB_1 H 0.347117 -0.635704 0.018001 0.269 Uiso 0.875 1 calc R . P F 1
 CG_1 C 0.266(2) -0.652(2) 0.0008(3) 0.263(15) Uani 0.875 1 d . U P F 1
 HG_1 H 0.207912 -0.655151 -0.001390 0.316 Uiso 0.875 1 calc R . P F 1
 CD_1 C 0.274(2) -0.730(2) -0.0056(3) 0.34(2) Uani 0.875 1 d . U P F 1
 HDA_1 H 0.223380 -0.786948 -0.002432 0.505 Uiso 0.875 1 calc R . P F 1
 HDB_1 H 0.273288 -0.726770 -0.015868 0.505 Uiso 0.875 1 calc R . P F 1
 HDC_1 H 0.329884 -0.725852 -0.002485 0.505 Uiso 0.875 1 calc R . P F 1
 N_1 N 0.3452(15) -0.5700(15) -0.00465(19) 0.217(9) Uani 1 1 d . U . . .
 HA_1 H 0.398110 -0.558587 -0.001693 0.261 Uiso 0.875 1 calc R . P F 1
 HBC_1 H 0.295672 -0.618921 -0.002304 0.261 Uiso 0.125 1 calc R . P F 2
 HBD_1 H 0.396597 -0.559131 -0.001063 0.261 Uiso 0.125 1 calc R . P F 2
 C10_1 C 0.267(2) -0.8044(18) 0.0805(3) 0.273(13) Uani 0.875 1 d . U P F 1
 C11_1 C 0.275(2) -0.7839(17) 0.0937(3) 0.284(13) Uani 0.875 1 d . U P F 1
 C12_1 C 0.291(3) -0.698(2) 0.0995(3) 0.312(16) Uani 0.875 1 d . U P F 1
 C13_1 C 0.233(2) -0.688(2) 0.1089(3) 0.328(17) Uani 0.875 1 d . U P F 1
 H13_1 H 0.178530 -0.739974 0.111576 0.393 Uiso 0.875 1 calc R . P F 1
 C14_1 C 0.251(3) -0.607(3) 0.1141(3) 0.292(15) Uani 0.875 1 d . U P F 1
 H14_1 H 0.210938 -0.601669 0.120283 0.350 Uiso 0.875 1 calc R . P F 1
 C15_1 C 0.328(3) -0.534(3) 0.1103(4) 0.337(19) Uani 0.875 1 d . U P F 1
 H15_1 H 0.343318 -0.477091 0.113991 0.404 Uiso 0.875 1 calc R . P F 1
 C16_1 C 0.385(3) -0.542(2) 0.1010(4) 0.35(2) Uani 0.875 1 d . U P F 1
 H16_1 H 0.436744 -0.488708 0.098231 0.420 Uiso 0.875 1 calc R . P F 1
 C17_1 C 0.373(2) -0.624(2) 0.0953(3) 0.327(17) Uani 0.875 1 d . U P F 1
 H17_1 H 0.414872 -0.627410 0.089257 0.392 Uiso 0.875 1 calc R . P F 1
 C18_1 C 0.262(3) -0.855(2) 0.1040(3) 0.367(19) Uani 0.875 1 d . U P F 1
 C19_1 C 0.178(3) -0.934(2) 0.1036(4) 0.48(3) Uani 0.875 1 d . U P F 1
 H19_1 H 0.135635 -0.947262 0.096264 0.577 Uiso 0.875 1 calc R . P F 1
 C20_1 C 0.161(3) -0.992(2) 0.1152(4) 0.50(3) Uani 0.875 1 d . U P F 1
 H20_1 H 0.104972 -1.045550 0.115481 0.596 Uiso 0.875 1 calc R . P F 1
 C21_1 C 0.220(3) -0.976(3) 0.1260(4) 0.44(3) Uani 0.875 1 d . U P F 1
 H21_1 H 0.204392 -1.017287 0.133520 0.533 Uiso 0.875 1 calc R . P F 1
 C22_1 C 0.301(3) -0.899(3) 0.1256(4) 0.40(2) Uani 0.875 1 d . U P F 1
 H22_1 H 0.345749 -0.890294 0.132327 0.474 Uiso 0.875 1 calc R . P F 1
 C23_1 C 0.319(2) -0.837(2) 0.1157(3) 0.326(18) Uani 0.875 1 d . U P F 1
 H23_1 H 0.371401 -0.779650 0.116561 0.391 Uiso 0.875 1 calc R . P F 1
 C24_1 C 0.268(3) -0.8833(15) 0.0741(3) 0.378(17) Uani 0.875 1 d . U P F 1
 C29_1 C 0.201(3) -0.942(3) 0.0652(4) 0.46(2) Uani 0.875 1 d . U P F 1
 H29_1 H 0.161737 -0.924017 0.061387 0.549 Uiso 0.875 1 calc R . P F 1
 C28_1 C 0.187(3) -1.027(3) 0.0613(4) 0.48(3) Uani 0.875 1 d . U P F 1
 H28_1 H 0.141050 -1.064212 0.054987 0.577 Uiso 0.875 1 calc R . P F 1
 C27_1 C 0.245(4) -1.054(3) 0.0671(5) 0.51(3) Uani 0.875 1 d . U P F 1
 H27_1 H 0.237376 -1.111710 0.065282 0.607 Uiso 0.875 1 calc R . P F 1
 C26_1 C 0.311(3) -0.993(3) 0.0756(5) 0.46(2) Uani 0.875 1 d . U P F 1
 H26_1 H 0.352158 -1.010009 0.079201 0.556 Uiso 0.875 1 calc R . P F 1
 C25_1 C 0.326(3) -0.911(3) 0.0796(4) 0.43(2) Uani 0.875 1 d . U P F 1
 H25_1 H 0.373633 -0.874410 0.085774 0.513 Uiso 0.875 1 calc R . P F 1


_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
 O_2 C_2 1.21(2) . ?
 N_2 H_2 0.8800 . ?
 N_2 CA_2 1.45(2) . ?
 N_2 C_1 1.36(2) . ?
 CA_2 HA_2 1.0000 . ?
 CA_2 C_2 1.54(3) . ?
 CA_2 CB_2 1.54(2) . ?
 C_2 N_3 1.33(2) . ?
 CB_2 HBA_2 0.9800 . ?
 CB_2 HBB_2 0.9800 . ?
 CB_2 HBC_2 0.9800 . ?
 O_3 C_3 1.23(2) . ?
 C_3 N_4_$2 1.35(2) 7_445 ?
 C_3 CA_3 1.51(2) . ?
 CA_3 HAAA_3 0.9900 . ?
 CA_3 HAAB_3 0.9900 . ?
 CA_3 HABC_3 0.9800 . ?
 CA_3 HABD_3 0.9800 . ?
 CA_3 HABE_3 0.9800 . ?
 CA_3 NT_3 1.44(2) . ?
 NT_3 S1_3 1.654(19) . ?
 NT_3 CB_3 1.51(2) . ?
 S1_3 O3_3 1.460(16) . ?
 S1_3 O2_3 1.397(16) . ?
 S1_3 C4_3 1.74(2) . ?
 C4_3 C9_3 1.38(2) . ?
 C4_3 C5_3 1.41(2) . ?
 C9_3 H9_3 0.9500 . ?
 C9_3 C8_3 1.37(2) . ?
 C8_3 H8_3 0.9500 . ?
 C8_3 C7_3 1.36(2) . ?
 C7_3 C6_3 1.40(2) . ?
 C7_3 C10_3 1.46(2) . ?
 C6_3 H6_3 0.9500 . ?
 C6_3 C5_3 1.41(2) . ?
 C5_3 H5_3 0.9500 . ?
 CB_3 HBA_3 0.9900 . ?
 CB_3 HBB_3 0.9900 . ?
 CB_3 CG_3 1.50(2) . ?
 CG_3 HG_3 1.0000 . ?
 CG_3 CD_3 1.52(2) . ?
 CG_3 N_3 1.45(2) . ?
 CD_3 HDA_3 0.9800 . ?
 CD_3 HDB_3 0.9800 . ?
 CD_3 HDC_3 0.9800 . ?
 N_3 HA_3 0.8800 . ?
 N_3 HBC_3 0.8800 . ?
 N_3 HBD_3 0.8800 . ?
 C10_3 C11_3 1.35(2) . ?
 C10_3 C24_3 1.52(2) . ?
 C11_3 C12_3 1.48(2) . ?
 C11_3 C18_3 1.48(2) . ?
 C12_3 C13_3 1.38(2) . ?
 C12_3 C17_3 1.35(2) . ?
 C13_3 H13_3 0.9500 . ?
 C13_3 C14_3 1.39(2) . ?
 C14_3 H14_3 0.9500 . ?
 C14_3 C15_3 1.39(2) . ?
 C15_3 H15_3 0.9500 . ?
 C15_3 C16_3 1.37(2) . ?
 C16_3 H16_3 0.9500 . ?
 C16_3 C17_3 1.41(2) . ?
 C17_3 H17_3 0.9500 . ?
 C18_3 C19_3 1.38(2) . ?
 C18_3 C23_3 1.38(2) . ?
 C19_3 H19_3 0.9500 . ?
 C19_3 C20_3 1.38(2) . ?
 C20_3 H20_3 0.9500 . ?
 C20_3 C21_3 1.37(2) . ?
 C21_3 H21_3 0.9500 . ?
 C21_3 C22_3 1.38(2) . ?
 C22_3 H22_3 0.9500 . ?
 C22_3 C23_3 1.38(2) . ?
 C23_3 H23_3 0.9500 . ?
 C24_3 C25_3 1.42(2) . ?
 C24_3 C29_3 1.42(3) . ?
 C25_3 H25_3 0.9500 . ?
 C25_3 C26_3 1.41(2) . ?
 C26_3 H26_3 0.9500 . ?
 C26_3 C27_3 1.36(3) . ?
 C27_3 H27_3 0.9500 . ?
 C27_3 C28_3 1.40(3) . ?
 C28_3 H28_3 0.9500 . ?
 C28_3 C29_3 1.37(3) . ?
 C29_3 H29_3 0.9500 . ?
 O_4 C_4 1.23(2) . ?
 N_4 H_4 0.8800 . ?
 N_4 CA_4 1.47(2) . ?
 CA_4 HA_4 1.0000 . ?
 CA_4 C_4 1.51(2) . ?
 CA_4 CB_4 1.55(2) . ?
 C_4 N_1 1.32(2) . ?
 CB_4 HBA_4 0.9800 . ?
 CB_4 HBB_4 0.9800 . ?
 CB_4 HBC_4 0.9800 . ?
 O_1 C_1 1.23(2) . ?
 C_1 CA_1 1.51(2) . ?
 CA_1 HAAA_1 0.9900 . ?
 CA_1 HAAB_1 0.9900 . ?
 CA_1 HABC_1 0.9800 . ?
 CA_1 HABD_1 0.9800 . ?
 CA_1 HABE_1 0.9800 . ?
 CA_1 NT_1 1.48(2) . ?
 NT_1 S1_1 1.606(18) . ?
 NT_1 CB_1 1.48(2) . ?
 S1_1 O3_1 1.438(15) . ?
 S1_1 O2_1 1.423(17) . ?
 S1_1 C4_1 1.75(2) . ?
 C4_1 C9_1 1.40(2) . ?
 C4_1 C5_1 1.39(2) . ?
 C9_1 H9_1 0.9500 . ?
 C9_1 C8_1 1.39(2) . ?
 C8_1 H8_1 0.9500 . ?
 C8_1 C7_1 1.43(2) . ?
 C7_1 C6_1 1.40(2) . ?
 C7_1 C10_1 1.48(2) . ?
 C6_1 H6_1 0.9500 . ?
 C6_1 C5_1 1.39(2) . ?
 C5_1 H5_1 0.9500 . ?
 CB_1 HBA_1 0.9900 . ?
 CB_1 HBB_1 0.9900 . ?
 CB_1 CG_1 1.52(2) . ?
 CG_1 HG_1 1.0000 . ?
 CG_1 CD_1 1.54(3) . ?
 CG_1 N_1 1.49(3) . ?
 CD_1 HDA_1 0.9800 . ?
 CD_1 HDB_1 0.9800 . ?
 CD_1 HDC_1 0.9800 . ?
 N_1 HA_1 0.8800 . ?
 N_1 HBC_1 0.8800 . ?
 N_1 HBD_1 0.8800 . ?
 C10_1 C11_1 1.30(2) . ?
 C10_1 C24_1 1.50(2) . ?
 C11_1 C12_1 1.47(2) . ?
 C11_1 C18_1 1.49(2) . ?
 C12_1 C13_1 1.42(3) . ?
 C12_1 C17_1 1.41(3) . ?
 C13_1 H13_1 0.9500 . ?
 C13_1 C14_1 1.37(3) . ?
 C14_1 H14_1 0.9500 . ?
 C14_1 C15_1 1.34(3) . ?
 C15_1 H15_1 0.9500 . ?
 C15_1 C16_1 1.38(3) . ?
 C16_1 H16_1 0.9500 . ?
 C16_1 C17_1 1.43(3) . ?
 C17_1 H17_1 0.9500 . ?
 C18_1 C19_1 1.42(3) . ?
 C18_1 C23_1 1.42(2) . ?
 C19_1 H19_1 0.9500 . ?
 C19_1 C20_1 1.41(3) . ?
 C20_1 H20_1 0.9500 . ?
 C20_1 C21_1 1.37(3) . ?
 C21_1 H21_1 0.9500 . ?
 C21_1 C22_1 1.37(3) . ?
 C22_1 H22_1 0.9500 . ?
 C22_1 C23_1 1.35(3) . ?
 C23_1 H23_1 0.9500 . ?
 C24_1 C29_1 1.38(3) . ?
 C24_1 C25_1 1.42(3) . ?
 C29_1 H29_1 0.9500 . ?
 C29_1 C28_1 1.41(3) . ?
 C28_1 H28_1 0.9500 . ?
 C28_1 C27_1 1.41(3) . ?
 C27_1 H27_1 0.9500 . ?
 C27_1 C26_1 1.38(3) . ?
 C26_1 H26_1 0.9500 . ?
 C26_1 C25_1 1.36(3) . ?
 C25_1 H25_1 0.9500 . ?

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
 CA_2 N_2 H_2 122.5 . . ?
 C_1 N_2 H_2 122.5 . . ?
 C_1 N_2 CA_2 115(3) . . ?
 N_2 CA_2 HA_2 110.0 . . ?
 N_2 CA_2 C_2 111(2) . . ?
 N_2 CA_2 CB_2 112(3) . . ?
 C_2 CA_2 HA_2 110.0 . . ?
 CB_2 CA_2 HA_2 110.0 . . ?
 CB_2 CA_2 C_2 103(2) . . ?
 O_2 C_2 CA_2 118(3) . . ?
 O_2 C_2 N_3 127(3) . . ?
 N_3 C_2 CA_2 115(3) . . ?
 CA_2 CB_2 HBA_2 109.5 . . ?
 CA_2 CB_2 HBB_2 109.5 . . ?
 CA_2 CB_2 HBC_2 109.5 . . ?
 HBA_2 CB_2 HBB_2 109.5 . . ?
 HBA_2 CB_2 HBC_2 109.5 . . ?
 HBB_2 CB_2 HBC_2 109.5 . . ?
 O_3 C_3 CA_3 123(3) . . ?
 O_3 C_3 N_4_$2 121(3) . 7_445 ?
 N_4 C_3 CA_3 116(2) 7_445 . ?
 C_3 CA_3 HAAA_3 108.4 . . ?
 C_3 CA_3 HAAB_3 108.4 . . ?
 C_3 CA_3 HABC_3 109.5 . . ?
 C_3 CA_3 HABD_3 109.5 . . ?
 C_3 CA_3 HABE_3 109.5 . . ?
 HAAA_3 CA_3 HAAB_3 107.5 . . ?
 HABC_3 CA_3 HABD_3 109.5 . . ?
 HABC_3 CA_3 HABE_3 109.5 . . ?
 HABD_3 CA_3 HABE_3 109.5 . . ?
 NT_3 CA_3 C_3 115(2) . . ?
 NT_3 CA_3 HAAA_3 108.4 . . ?
 NT_3 CA_3 HAAB_3 108.4 . . ?
 CA_3 NT_3 S1_3 117(2) . . ?
 CA_3 NT_3 CB_3 115(2) . . ?
 CB_3 NT_3 S1_3 113.9(19) . . ?
 NT_3 S1_3 C4_3 107.9(11) . . ?
 O3_3 S1_3 NT_3 104.5(16) . . ?
 O3_3 S1_3 C4_3 110.1(16) . . ?
 O2_3 S1_3 NT_3 103.7(14) . . ?
 O2_3 S1_3 O3_3 120.6(16) . . ?
 O2_3 S1_3 C4_3 109.1(16) . . ?
 C9_3 C4_3 S1_3 118(2) . . ?
 C9_3 C4_3 C5_3 124(2) . . ?
 C5_3 C4_3 S1_3 119(2) . . ?
 C4_3 C9_3 H9_3 123.0 . . ?
 C8_3 C9_3 C4_3 114(3) . . ?
 C8_3 C9_3 H9_3 123.0 . . ?
 C9_3 C8_3 H8_3 117.1 . . ?
 C7_3 C8_3 C9_3 126(3) . . ?
 C7_3 C8_3 H8_3 117.1 . . ?
 C8_3 C7_3 C6_3 120(3) . . ?
 C8_3 C7_3 C10_3 121(3) . . ?
 C6_3 C7_3 C10_3 118(3) . . ?
 C7_3 C6_3 H6_3 121.8 . . ?
 C7_3 C6_3 C5_3 116(2) . . ?
 C5_3 C6_3 H6_3 121.8 . . ?
 C4_3 C5_3 C6_3 120(2) . . ?
 C4_3 C5_3 H5_3 120.1 . . ?
 C6_3 C5_3 H5_3 120.1 . . ?
 NT_3 CB_3 HBA_3 108.1 . . ?
 NT_3 CB_3 HBB_3 108.1 . . ?
 HBA_3 CB_3 HBB_3 107.3 . . ?
 CG_3 CB_3 NT_3 117(2) . . ?
 CG_3 CB_3 HBA_3 108.1 . . ?
 CG_3 CB_3 HBB_3 108.1 . . ?
 CB_3 CG_3 HG_3 106.3 . . ?
 CB_3 CG_3 CD_3 116(3) . . ?
 CD_3 CG_3 HG_3 106.3 . . ?
 N_3 CG_3 CB_3 105(2) . . ?
 N_3 CG_3 HG_3 106.3 . . ?
 N_3 CG_3 CD_3 116(2) . . ?
 CG_3 CD_3 HDA_3 109.5 . . ?
 CG_3 CD_3 HDB_3 109.5 . . ?
 CG_3 CD_3 HDC_3 109.5 . . ?
 HDA_3 CD_3 HDB_3 109.5 . . ?
 HDA_3 CD_3 HDC_3 109.5 . . ?
 HDB_3 CD_3 HDC_3 109.5 . . ?
 C_2 N_3 CG_3 124(3) . . ?
 C_2 N_3 HA_3 117.9 . . ?
 C_2 N_3 HBC_3 120.0 . . ?
 C_2 N_3 HBD_3 120.0 . . ?
 CG_3 N_3 HA_3 117.9 . . ?
 HBC_3 N_3 HBD_3 120.0 . . ?
 C7_3 C10_3 C24_3 114(2) . . ?
 C11_3 C10_3 C7_3 123(2) . . ?
 C11_3 C10_3 C24_3 123(2) . . ?
 C10_3 C11_3 C12_3 122(2) . . ?
 C10_3 C11_3 C18_3 120(2) . . ?
 C18_3 C11_3 C12_3 117(2) . . ?
 C13_3 C12_3 C11_3 124(3) . . ?
 C17_3 C12_3 C11_3 118(3) . . ?
 C17_3 C12_3 C13_3 117(3) . . ?
 C12_3 C13_3 H13_3 120.0 . . ?
 C12_3 C13_3 C14_3 120(3) . . ?
 C14_3 C13_3 H13_3 120.0 . . ?
 C13_3 C14_3 H14_3 118.2 . . ?
 C15_3 C14_3 C13_3 124(3) . . ?
 C15_3 C14_3 H14_3 118.2 . . ?
 C14_3 C15_3 H15_3 122.6 . . ?
 C16_3 C15_3 C14_3 115(3) . . ?
 C16_3 C15_3 H15_3 122.6 . . ?
 C15_3 C16_3 H16_3 119.1 . . ?
 C15_3 C16_3 C17_3 122(3) . . ?
 C17_3 C16_3 H16_3 119.1 . . ?
 C12_3 C17_3 C16_3 122(3) . . ?
 C12_3 C17_3 H17_3 118.9 . . ?
 C16_3 C17_3 H17_3 118.9 . . ?
 C19_3 C18_3 C11_3 125(3) . . ?
 C23_3 C18_3 C11_3 118(3) . . ?
 C23_3 C18_3 C19_3 116(2) . . ?
 C18_3 C19_3 H19_3 117.3 . . ?
 C20_3 C19_3 C18_3 125(3) . . ?
 C20_3 C19_3 H19_3 117.3 . . ?
 C19_3 C20_3 H20_3 122.2 . . ?
 C21_3 C20_3 C19_3 116(3) . . ?
 C21_3 C20_3 H20_3 122.2 . . ?
 C20_3 C21_3 H21_3 118.9 . . ?
 C20_3 C21_3 C22_3 122(3) . . ?
 C22_3 C21_3 H21_3 118.9 . . ?
 C21_3 C22_3 H22_3 120.1 . . ?
 C23_3 C22_3 C21_3 120(3) . . ?
 C23_3 C22_3 H22_3 120.1 . . ?
 C18_3 C23_3 H23_3 119.6 . . ?
 C22_3 C23_3 C18_3 121(3) . . ?
 C22_3 C23_3 H23_3 119.6 . . ?
 C25_3 C24_3 C10_3 117(3) . . ?
 C25_3 C24_3 C29_3 121(3) . . ?
 C29_3 C24_3 C10_3 122(3) . . ?
 C24_3 C25_3 H25_3 120.2 . . ?
 C26_3 C25_3 C24_3 120(3) . . ?
 C26_3 C25_3 H25_3 120.2 . . ?
 C25_3 C26_3 H26_3 121.1 . . ?
 C27_3 C26_3 C25_3 118(3) . . ?
 C27_3 C26_3 H26_3 121.1 . . ?
 C26_3 C27_3 H27_3 118.6 . . ?
 C26_3 C27_3 C28_3 123(3) . . ?
 C28_3 C27_3 H27_3 118.6 . . ?
 C27_3 C28_3 H28_3 119.5 . . ?
 C29_3 C28_3 C27_3 121(3) . . ?
 C29_3 C28_3 H28_3 119.5 . . ?
 C24_3 C29_3 H29_3 121.2 . . ?
 C28_3 C29_3 C24_3 118(3) . . ?
 C28_3 C29_3 H29_3 121.2 . . ?
 C_3 N_4 H_4 118.0 7_545 . ?
 C_3 N_4 CA_4 124(3) 7_545 . ?
 CA_4 N_4 H_4 118.0 . . ?
 N_4 CA_4 HA_4 103.0 . . ?
 N_4 CA_4 C_4 113(2) . . ?
 N_4 CA_4 CB_4 121(2) . . ?
 C_4 CA_4 HA_4 103.0 . . ?
 C_4 CA_4 CB_4 112(2) . . ?
 CB_4 CA_4 HA_4 103.0 . . ?
 O_4 C_4 CA_4 121(3) . . ?
 O_4 C_4 N_1 121(3) . . ?
 N_1 C_4 CA_4 118(3) . . ?
 CA_4 CB_4 HBA_4 109.5 . . ?
 CA_4 CB_4 HBB_4 109.5 . . ?
 CA_4 CB_4 HBC_4 109.5 . . ?
 HBA_4 CB_4 HBB_4 109.5 . . ?
 HBA_4 CB_4 HBC_4 109.5 . . ?
 HBB_4 CB_4 HBC_4 109.5 . . ?
 N_2 C_1 CA_1 122(3) . . ?
 O_1 C_1 N_2 119(3) . . ?
 O_1 C_1 CA_1 120(3) . . ?
 C_1 CA_1 HAAA_1 109.0 . . ?
 C_1 CA_1 HAAB_1 109.0 . . ?
 C_1 CA_1 HABC_1 109.5 . . ?
 C_1 CA_1 HABD_1 109.5 . . ?
 C_1 CA_1 HABE_1 109.5 . . ?
 HAAA_1 CA_1 HAAB_1 107.8 . . ?
 HABC_1 CA_1 HABD_1 109.5 . . ?
 HABC_1 CA_1 HABE_1 109.5 . . ?
 HABD_1 CA_1 HABE_1 109.5 . . ?
 NT_1 CA_1 C_1 113(2) . . ?
 NT_1 CA_1 HAAA_1 109.0 . . ?
 NT_1 CA_1 HAAB_1 109.0 . . ?
 CA_1 NT_1 S1_1 114.7(19) . . ?
 CB_1 NT_1 CA_1 112(2) . . ?
 CB_1 NT_1 S1_1 117.3(19) . . ?
 NT_1 S1_1 C4_1 110.1(13) . . ?
 O3_1 S1_1 NT_1 107.4(14) . . ?
 O3_1 S1_1 C4_1 109.2(15) . . ?
 O2_1 S1_1 NT_1 107.6(16) . . ?
 O2_1 S1_1 O3_1 115.8(19) . . ?
 O2_1 S1_1 C4_1 106.6(15) . . ?
 C9_1 C4_1 S1_1 121(2) . . ?
 C5_1 C4_1 S1_1 117(2) . . ?
 C5_1 C4_1 C9_1 122(2) . . ?
 C4_1 C9_1 H9_1 121.4 . . ?
 C8_1 C9_1 C4_1 117(3) . . ?
 C8_1 C9_1 H9_1 121.4 . . ?
 C9_1 C8_1 H8_1 119.9 . . ?
 C9_1 C8_1 C7_1 120(3) . . ?
 C7_1 C8_1 H8_1 119.9 . . ?
 C8_1 C7_1 C10_1 122(3) . . ?
 C6_1 C7_1 C8_1 122(2) . . ?
 C6_1 C7_1 C10_1 116(2) . . ?
 C7_1 C6_1 H6_1 121.9 . . ?
 C5_1 C6_1 C7_1 116(3) . . ?
 C5_1 C6_1 H6_1 121.9 . . ?
 C4_1 C5_1 C6_1 122(3) . . ?
 C4_1 C5_1 H5_1 119.0 . . ?
 C6_1 C5_1 H5_1 119.0 . . ?
 NT_1 CB_1 HBA_1 110.0 . . ?
 NT_1 CB_1 HBB_1 110.0 . . ?
 NT_1 CB_1 CG_1 108(2) . . ?
 HBA_1 CB_1 HBB_1 108.4 . . ?
 CG_1 CB_1 HBA_1 110.0 . . ?
 CG_1 CB_1 HBB_1 110.0 . . ?
 CB_1 CG_1 HG_1 113.5 . . ?
 CB_1 CG_1 CD_1 107(3) . . ?
 CD_1 CG_1 HG_1 113.5 . . ?
 N_1 CG_1 CB_1 103(2) . . ?
 N_1 CG_1 HG_1 113.5 . . ?
 N_1 CG_1 CD_1 105(3) . . ?
 CG_1 CD_1 HDA_1 109.5 . . ?
 CG_1 CD_1 HDB_1 109.5 . . ?
 CG_1 CD_1 HDC_1 109.5 . . ?
 HDA_1 CD_1 HDB_1 109.5 . . ?
 HDA_1 CD_1 HDC_1 109.5 . . ?
 HDB_1 CD_1 HDC_1 109.5 . . ?
 C_4 N_1 CG_1 125(3) . . ?
 C_4 N_1 HA_1 117.4 . . ?
 C_4 N_1 HBC_1 120.0 . . ?
 C_4 N_1 HBD_1 120.0 . . ?
 CG_1 N_1 HA_1 117.4 . . ?
 HBC_1 N_1 HBD_1 120.0 . . ?
 C7_1 C10_1 C24_1 113.0(15) . . ?
 C11_1 C10_1 C7_1 119(2) . . ?
 C11_1 C10_1 C24_1 126.2(18) . . ?
 C10_1 C11_1 C12_1 125(2) . . ?
 C10_1 C11_1 C18_1 117(2) . . ?
 C12_1 C11_1 C18_1 117(2) . . ?
 C13_1 C12_1 C11_1 124(3) . . ?
 C17_1 C12_1 C11_1 114(3) . . ?
 C17_1 C12_1 C13_1 121(3) . . ?
 C12_1 C13_1 H13_1 118.9 . . ?
 C14_1 C13_1 C12_1 122(3) . . ?
 C14_1 C13_1 H13_1 118.9 . . ?
 C13_1 C14_1 H14_1 120.7 . . ?
 C15_1 C14_1 C13_1 119(3) . . ?
 C15_1 C14_1 H14_1 120.7 . . ?
 C14_1 C15_1 H15_1 120.1 . . ?
 C14_1 C15_1 C16_1 120(3) . . ?
 C16_1 C15_1 H15_1 120.1 . . ?
 C15_1 C16_1 H16_1 117.0 . . ?
 C15_1 C16_1 C17_1 126(3) . . ?
 C17_1 C16_1 H16_1 117.0 . . ?
 C12_1 C17_1 C16_1 112(3) . . ?
 C12_1 C17_1 H17_1 124.0 . . ?
 C16_1 C17_1 H17_1 124.0 . . ?
 C19_1 C18_1 C11_1 116(3) . . ?
 C19_1 C18_1 C23_1 120(3) . . ?
 C23_1 C18_1 C11_1 122(3) . . ?
 C18_1 C19_1 H19_1 122.8 . . ?
 C20_1 C19_1 C18_1 114(3) . . ?
 C20_1 C19_1 H19_1 122.8 . . ?
 C19_1 C20_1 H20_1 117.5 . . ?
 C21_1 C20_1 C19_1 125(3) . . ?
 C21_1 C20_1 H20_1 117.5 . . ?
 C20_1 C21_1 H21_1 120.9 . . ?
 C22_1 C21_1 C20_1 118(3) . . ?
 C22_1 C21_1 H21_1 120.9 . . ?
 C21_1 C22_1 H22_1 119.7 . . ?
 C23_1 C22_1 C21_1 121(3) . . ?
 C23_1 C22_1 H22_1 119.7 . . ?
 C18_1 C23_1 H23_1 119.4 . . ?
 C22_1 C23_1 C18_1 121(3) . . ?
 C22_1 C23_1 H23_1 119.4 . . ?
 C29_1 C24_1 C10_1 122(3) . . ?
 C29_1 C24_1 C25_1 117(2) . . ?
 C25_1 C24_1 C10_1 120(3) . . ?
 C24_1 C29_1 H29_1 117.7 . . ?
 C24_1 C29_1 C28_1 125(3) . . ?
 C28_1 C29_1 H29_1 117.7 . . ?
 C29_1 C28_1 H28_1 121.1 . . ?
 C27_1 C28_1 C29_1 118(3) . . ?
 C27_1 C28_1 H28_1 121.1 . . ?
 C28_1 C27_1 H27_1 122.2 . . ?
 C26_1 C27_1 C28_1 116(3) . . ?
 C26_1 C27_1 H27_1 122.2 . . ?
 C27_1 C26_1 H26_1 116.1 . . ?
 C25_1 C26_1 C27_1 128(4) . . ?
 C25_1 C26_1 H26_1 116.1 . . ?
 C24_1 C25_1 H25_1 121.4 . . ?
 C26_1 C25_1 C24_1 117(3) . . ?
 C26_1 C25_1 H25_1 121.4 . . ?

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
 O_2 C_2 N_3 CG_3 -2(4) . . . . ?
 N_2 CA_2 C_2 O_2 158(3) . . . . ?
 N_2 CA_2 C_2 N_3 -25(3) . . . . ?
 N_2 C_1 CA_1 NT_1 8(3) . . . . ?
 CA_2 N_2 C_1 O_1 6(4) . . . . ?
 CA_2 N_2 C_1 CA_1 -176(2) . . . . ?
 CA_2 C_2 N_3 CG_3 -179(2) . . . . ?
 CB_2 CA_2 C_2 O_2 -82(3) . . . . ?
 CB_2 CA_2 C_2 N_3 96(3) . . . . ?
 O_3 C_3 CA_3 NT_3 -180(3) . . . . ?
 C_3 CA_3 NT_3 S1_3 90(2) . . . . ?
 C_3 CA_3 NT_3 CB_3 -132(2) . . . . ?
 C_3 N_4 CA_4 C_4 -59(3) 7_545 . . . ?
 C_3 N_4 CA_4 CB_4 166(2) 7_545 . . . ?
 CA_3 NT_3 S1_3 O3_3 175(2) . . . . ?
 CA_3 NT_3 S1_3 O2_3 -58(2) . . . . ?
 CA_3 NT_3 S1_3 C4_3 58(2) . . . . ?
 CA_3 NT_3 CB_3 CG_3 79(3) . . . . ?
 NT_3 S1_3 C4_3 C9_3 -92(2) . . . . ?
 NT_3 S1_3 C4_3 C5_3 83.5(17) . . . . ?
 NT_3 CB_3 CG_3 CD_3 -163(2) . . . . ?
 NT_3 CB_3 CG_3 N_3 67(3) . . . . ?
 S1_3 NT_3 CB_3 CG_3 -142(2) . . . . ?
 S1_3 C4_3 C9_3 C8_3 178.6(18) . . . . ?
 S1_3 C4_3 C5_3 C6_3 -176.6(17) . . . . ?
 O3_3 S1_3 C4_3 C9_3 155(2) . . . . ?
 O3_3 S1_3 C4_3 C5_3 -30.1(19) . . . . ?
 O2_3 S1_3 C4_3 C9_3 20(2) . . . . ?
 O2_3 S1_3 C4_3 C5_3 -164.5(15) . . . . ?
 C4_3 C9_3 C8_3 C7_3 -5(4) . . . . ?
 C9_3 C4_3 C5_3 C6_3 -1.5(18) . . . . ?
 C9_3 C8_3 C7_3 C6_3 4(4) . . . . ?
 C9_3 C8_3 C7_3 C10_3 -178(3) . . . . ?
 C8_3 C7_3 C6_3 C5_3 -2(3) . . . . ?
 C8_3 C7_3 C10_3 C11_3 -126(3) . . . . ?
 C8_3 C7_3 C10_3 C24_3 49(3) . . . . ?
 C7_3 C6_3 C5_3 C4_3 0.5(16) . . . . ?
 C7_3 C10_3 C11_3 C12_3 8(5) . . . . ?
 C7_3 C10_3 C11_3 C18_3 -178(3) . . . . ?
 C7_3 C10_3 C24_3 C25_3 55(3) . . . . ?
 C7_3 C10_3 C24_3 C29_3 -126(3) . . . . ?
 C6_3 C7_3 C10_3 C11_3 51(4) . . . . ?
 C6_3 C7_3 C10_3 C24_3 -134(3) . . . . ?
 C5_3 C4_3 C9_3 C8_3 3(3) . . . . ?
 CB_3 NT_3 S1_3 O3_3 37(2) . . . . ?
 CB_3 NT_3 S1_3 O2_3 164.4(18) . . . . ?
 CB_3 NT_3 S1_3 C4_3 -80(2) . . . . ?
 CB_3 CG_3 N_3 C_2 -123(3) . . . . ?
 CD_3 CG_3 N_3 C_2 108(3) . . . . ?
 C10_3 C7_3 C6_3 C5_3 -179(2) . . . . ?
 C10_3 C11_3 C12_3 C13_3 39(4) . . . . ?
 C10_3 C11_3 C12_3 C17_3 -138(3) . . . . ?
 C10_3 C11_3 C18_3 C19_3 -115(3) . . . . ?
 C10_3 C11_3 C18_3 C23_3 73(3) . . . . ?
 C10_3 C24_3 C25_3 C26_3 -179(3) . . . . ?
 C10_3 C24_3 C29_3 C28_3 -179(3) . . . . ?
 C11_3 C10_3 C24_3 C25_3 -129(3) . . . . ?
 C11_3 C10_3 C24_3 C29_3 49(4) . . . . ?
 C11_3 C12_3 C13_3 C14_3 -177(3) . . . . ?
 C11_3 C12_3 C17_3 C16_3 177(3) . . . . ?
 C11_3 C18_3 C19_3 C20_3 -174(3) . . . . ?
 C11_3 C18_3 C23_3 C22_3 176(3) . . . . ?
 C12_3 C11_3 C18_3 C19_3 60(3) . . . . ?
 C12_3 C11_3 C18_3 C23_3 -113(3) . . . . ?
 C12_3 C13_3 C14_3 C15_3 1(2) . . . . ?
 C13_3 C12_3 C17_3 C16_3 0(4) . . . . ?
 C13_3 C14_3 C15_3 C16_3 -3(4) . . . . ?
 C14_3 C15_3 C16_3 C17_3 3(5) . . . . ?
 C15_3 C16_3 C17_3 C12_3 -2(5) . . . . ?
 C17_3 C12_3 C13_3 C14_3 -0.1(18) . . . . ?
 C18_3 C11_3 C12_3 C13_3 -135(2) . . . . ?
 C18_3 C11_3 C12_3 C17_3 48(4) . . . . ?
 C18_3 C19_3 C20_3 C21_3 0.2(18) . . . . ?
 C19_3 C18_3 C23_3 C22_3 3(3) . . . . ?
 C19_3 C20_3 C21_3 C22_3 -1(4) . . . . ?
 C20_3 C21_3 C22_3 C23_3 2(5) . . . . ?
 C21_3 C22_3 C23_3 C18_3 -3(4) . . . . ?
 C23_3 C18_3 C19_3 C20_3 -1.1(18) . . . . ?
 C24_3 C10_3 C11_3 C12_3 -166(3) . . . . ?
 C24_3 C10_3 C11_3 C18_3 7(4) . . . . ?
 C24_3 C25_3 C26_3 C27_3 -4(4) . . . . ?
 C25_3 C24_3 C29_3 C28_3 -0.2(18) . . . . ?
 C25_3 C26_3 C27_3 C28_3 5(5) . . . . ?
 C26_3 C27_3 C28_3 C29_3 -4(4) . . . . ?
 C27_3 C28_3 C29_3 C24_3 1(2) . . . . ?
 C29_3 C24_3 C25_3 C26_3 2(3) . . . . ?
 O_4 C_4 N_1 CG_1 -4(4) . . . . ?
 N_4 C_3 CA_3 NT_3 -4(3) 7_445 . . . ?
 N_4 CA_4 C_4 O_4 146(3) . . . . ?
 N_4 CA_4 C_4 N_1 -39(3) . . . . ?
 CA_4 C_4 N_1 CG_1 -179(2) . . . . ?
 CB_4 CA_4 C_4 O_4 -74(3) . . . . ?
 CB_4 CA_4 C_4 N_1 101(3) . . . . ?
 O_1 C_1 CA_1 NT_1 -174(2) . . . . ?
 C_1 N_2 CA_2 C_2 -75(3) . . . . ?
 C_1 N_2 CA_2 CB_2 170(2) . . . . ?
 C_1 CA_1 NT_1 S1_1 91(2) . . . . ?
 C_1 CA_1 NT_1 CB_1 -132(2) . . . . ?
 CA_1 NT_1 S1_1 O3_1 -165(2) . . . . ?
 CA_1 NT_1 S1_1 O2_1 -40(2) . . . . ?
 CA_1 NT_1 S1_1 C4_1 76(2) . . . . ?
 CA_1 NT_1 CB_1 CG_1 73(3) . . . . ?
 NT_1 S1_1 C4_1 C9_1 -90(2) . . . . ?
 NT_1 S1_1 C4_1 C5_1 87.9(18) . . . . ?
 NT_1 CB_1 CG_1 CD_1 -176(3) . . . . ?
 NT_1 CB_1 CG_1 N_1 74(3) . . . . ?
 S1_1 NT_1 CB_1 CG_1 -151.0(19) . . . . ?
 S1_1 C4_1 C9_1 C8_1 178.7(19) . . . . ?
 S1_1 C4_1 C5_1 C6_1 -178.8(17) . . . . ?
 O3_1 S1_1 C4_1 C9_1 152(2) . . . . ?
 O3_1 S1_1 C4_1 C5_1 -30(2) . . . . ?
 O2_1 S1_1 C4_1 C9_1 26(2) . . . . ?
 O2_1 S1_1 C4_1 C5_1 -155.7(16) . . . . ?
 C4_1 C9_1 C8_1 C7_1 1(4) . . . . ?
 C9_1 C4_1 C5_1 C6_1 -0.7(18) . . . . ?
 C9_1 C8_1 C7_1 C6_1 -3(4) . . . . ?
 C9_1 C8_1 C7_1 C10_1 180(2) . . . . ?
 C8_1 C7_1 C6_1 C5_1 3(3) . . . . ?
 C8_1 C7_1 C10_1 C11_1 -60(4) . . . . ?
 C8_1 C7_1 C10_1 C24_1 134(3) . . . . ?
 C7_1 C6_1 C5_1 C4_1 -0.9(17) . . . . ?
 C7_1 C10_1 C11_1 C12_1 4(5) . . . . ?
 C7_1 C10_1 C11_1 C18_1 -180(3) . . . . ?
 C7_1 C10_1 C24_1 C29_1 -68(4) . . . . ?
 C7_1 C10_1 C24_1 C25_1 127(3) . . . . ?
 C6_1 C7_1 C10_1 C11_1 122(3) . . . . ?
 C6_1 C7_1 C10_1 C24_1 -44(4) . . . . ?
 C5_1 C4_1 C9_1 C8_1 1(3) . . . . ?
 CB_1 NT_1 S1_1 O3_1 60(2) . . . . ?
 CB_1 NT_1 S1_1 O2_1 -175(2) . . . . ?
 CB_1 NT_1 S1_1 C4_1 -59(2) . . . . ?
 CB_1 CG_1 N_1 C_4 -135(2) . . . . ?
 CD_1 CG_1 N_1 C_4 113(3) . . . . ?
 C10_1 C7_1 C6_1 C5_1 -180(2) . . . . ?
 C10_1 C11_1 C12_1 C13_1 119(4) . . . . ?
 C10_1 C11_1 C12_1 C17_1 -62(5) . . . . ?
 C10_1 C11_1 C18_1 C19_1 -59(4) . . . . ?
 C10_1 C11_1 C18_1 C23_1 136(3) . . . . ?
 C10_1 C24_1 C29_1 C28_1 -165(3) . . . . ?
 C10_1 C24_1 C25_1 C26_1 166(4) . . . . ?
 C11_1 C10_1 C24_1 C29_1 128(4) . . . . ?
 C11_1 C10_1 C24_1 C25_1 -37(5) . . . . ?
 C11_1 C12_1 C13_1 C14_1 179(3) . . . . ?
 C11_1 C12_1 C17_1 C16_1 179(3) . . . . ?
 C11_1 C18_1 C19_1 C20_1 -168(3) . . . . ?
 C11_1 C18_1 C23_1 C22_1 174(4) . . . . ?
 C12_1 C11_1 C18_1 C19_1 118(3) . . . . ?
 C12_1 C11_1 C18_1 C23_1 -47(5) . . . . ?
 C12_1 C13_1 C14_1 C15_1 0(2) . . . . ?
 C13_1 C12_1 C17_1 C16_1 -2(3) . . . . ?
 C13_1 C14_1 C15_1 C16_1 2(4) . . . . ?
 C14_1 C15_1 C16_1 C17_1 -3(6) . . . . ?
 C15_1 C16_1 C17_1 C12_1 3(5) . . . . ?
 C17_1 C12_1 C13_1 C14_1 1(2) . . . . ?
 C18_1 C11_1 C12_1 C13_1 -57(4) . . . . ?
 C18_1 C11_1 C12_1 C17_1 121(3) . . . . ?
 C18_1 C19_1 C20_1 C21_1 -1(2) . . . . ?
 C19_1 C18_1 C23_1 C22_1 10(4) . . . . ?
 C19_1 C20_1 C21_1 C22_1 -1(4) . . . . ?
 C20_1 C21_1 C22_1 C23_1 7(5) . . . . ?
 C21_1 C22_1 C23_1 C18_1 -12(5) . . . . ?
 C23_1 C18_1 C19_1 C20_1 -3.2(18) . . . . ?
 C24_1 C10_1 C11_1 C12_1 167(3) . . . . ?
 C24_1 C10_1 C11_1 C18_1 -16(6) . . . . ?
 C24_1 C29_1 C28_1 C27_1 1(2) . . . . ?
 C29_1 C24_1 C25_1 C26_1 0(4) . . . . ?
 C29_1 C28_1 C27_1 C26_1 -3(5) . . . . ?
 C28_1 C27_1 C26_1 C25_1 3(7) . . . . ?
 C27_1 C26_1 C25_1 C24_1 -2(7) . . . . ?
 C25_1 C24_1 C29_1 C28_1 0(2) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.036 0.036 0.083 82.8 11.2 ?
 2 0.036 0.072 0.250 82.8 11.2 ?
 3 0.072 0.036 0.417 82.8 11.3 ?
 4 0.036 -0.036 0.583 82.8 11.2 ?
 5 -0.036 -0.072 0.750 82.8 11.2 ?
 6 -0.072 -0.036 0.917 82.8 11.1 ?
 7 -0.707 -0.222 -0.338 8688.2 2114.2 ?

_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_REFNR01_ys_f_13
;
PROBLEM: Ratio of reflections to parameters is < 4 for a
RESPONSE: Crystals didn't diffract past ca. 1.5A resolution. 
Restraints were used to keep the model chemically feasible 
and to offset the effects of overparameterization.
;
_vrf_THETM01_ys_f_13
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals didn't diffract past ca. 1.5A resolution. 
;
_vrf_PLAT089_ys_f_13
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       2.04 Note  
RESPONSE: Crystals didn't diffract past ca. 1.5A resolution. 
Restraints were used to keep the model chemically feasible 
and to offset the effects of overparameterization.
;
