data_0802sfst2_0m_sq
_audit_creation_date               2020-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(C52 H32 N4 S), C H Cl3'
_chemical_formula_sum              'C105 H65 Cl3 N8 S2'
_chemical_formula_weight           1609.12
_chemical_absolute_configuration   rm
_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' 0.0033 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'
 'Cl' 'Cl' 0.1484 0.1585 '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'
 'S' 'S' 0.1246 0.1234 '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        'triclinic'
_space_group_IT_number             1
_space_group_name_H-M_alt          'P 1'
_space_group_name_Hall             'P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'

_cell_length_a                     10.9982(9)
_cell_length_b                     16.8852(14)
_cell_length_c                     23.750(2)
_cell_angle_alpha                  88.085(3)
_cell_angle_beta                   79.744(3)
_cell_angle_gamma                  73.887(2)
_cell_volume                       4169.1(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      4814
_cell_measurement_temperature      150
_cell_measurement_theta_max        25.956
_cell_measurement_theta_min        2.280
_shelx_estimated_absorpt_T_max     0.989
_shelx_estimated_absorpt_T_min     0.968
_exptl_absorpt_coefficient_mu      0.216
_exptl_absorpt_correction_T_max    0.7454
_exptl_absorpt_correction_T_min    0.7020
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1012 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.9418. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.282
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1668
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0686
_diffrn_reflns_av_unetI/netI       0.1151
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              43447
_diffrn_reflns_point_group_measured_fraction_full  0.844
_diffrn_reflns_point_group_measured_fraction_max  0.844
_diffrn_reflns_theta_full          25.027
_diffrn_reflns_theta_max           25.027
_diffrn_reflns_theta_min           1.958
_diffrn_ambient_temperature        150.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_device_type    'D8 VENTURE'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.696
_reflns_Friedel_fraction_full      0.693
_reflns_Friedel_fraction_max       0.693
_reflns_number_gt                  14157
_reflns_number_total               24861
_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         'SAINT V8.40A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.819
_refine_diff_density_min           -0.607
_refine_diff_density_rms           0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 3984 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.09(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.017
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       2161
_refine_ls_number_reflns           24861
_refine_ls_number_restraints       4558
_refine_ls_R_factor_all            0.1570
_refine_ls_R_factor_gt             0.0904
_refine_ls_restrained_S_all        0.947
_refine_ls_shift/su_max            0.011
_refine_ls_shift/su_mean           0.001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1281P)²+5.0045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2195
_refine_ls_wR_factor_ref           0.2716
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C160-C159 \\sim C161-C159 \\sim C163-C160 \\sim C162-C161 \\sim C162-C164
\\sim C163-C164
 with sigma of 0.02
 Cl5-C156 \\sim Cl4-C156 \\sim Cl7-C156 \\sim Cl6-C156
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. 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(C161) \\sim Ueq, Uanis(C159) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. 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
6. Others
 Fixed Sof: Cl6(0.8) Cl4(0.8) H15A(0.5) H159(0.5) H156(0.8) H15B(0.2)
 C161(0.5) H161(0.5) C162(0.5) H162(0.5) C163(0.5) H163(0.5) C160(0.5)
 H160(0.5) Cl5(0.2) Cl7(0.2)
7.a Ternary CH refined with riding coordinates:
 C155(H155), C156(H156), C156(H15B)
7.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C175(H175), C140(H140), C193(H193), C174(H174), C131(H131),
 C209(H209), C196(H196), C112(H112), C122(H122), C136(H136), C124(H124),
 C91(H91), C133(H133), C177(H177), C208(H208), C77(H77), C194(H194), C19(H19),
 C73(H73), C88(H88), C121(H121), C113(H113), C95(H95), C70(H70), C96(H96),
 C1(H1), C139(H139), C12(H12), C4(H4), C180(H180), C11(H11), C75(H75), C90(H90),
  C170(H170), C182(H182), C151(H151), C105(H105), C178(H178), C207(H207),
 C100(H100), C154(H154), C89(H89), C32(H32), C5(H5), C181(H181), C14(H14),
 C36(H36), C69(H69), C72(H72), C29(H29), C10(H10), C191(H191), C125(H125),
 C190(H190), C81(H81), C21(H21), C04F(H04F), C18(H18), C195(H195), C146(H146),
 C76(H76), C153(H153), C17(H17), C120(H120), C199(H199), C150(H150), C31(H31),
 C137(H137), C64(H64), C84(H84), C3(H3), C189(H189), C126(H126), C25(H25),
 C26(H26), C66(H66), C152(H152), C83(H83), C119(H119), C106(H106), C132(H132),
 C2(H2), C27(H27), C38(H38), C52(H52), C30(H30), C102(H102), C82(H82),
 C201(H201), C65(H65), C200(H200), C127(H127), C63(H63), C101(H101), C145(H145),
  C188(H188), C57(H57), C51(H51), C37(H37), C13(H13), C107(H107), C62(H62),
 C103(H103), C148(H148), C147(H147), C171(H171), C58(H58), C144(H144), C56(H56),
  C43(H43), C50(H50), C39(H39), C42(H42), C06B(H06B), C157(H157), C108(H108),
 C202(H202), C44(H44), C55(H55), C158(H158), C172(H172), C168(H168), C169(H169),
  C45(H45), C159(H15A), C159(H159), C161(H161), C162(H162), C163(H163),
 C160(H160)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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
 S4 S 0.0306(3) 0.2071(2) 0.75808(16) 0.0523(9) Uani 1 1 d . U . . .
 S2 S 0.5596(3) 0.70482(19) 0.26228(15) 0.0480(8) Uani 1 1 d . U . . .
 S3 S 1.1036(3) 0.9532(2) 0.38690(15) 0.0509(9) Uani 1 1 d . U . . .
 S1 S 0.6291(4) 0.4749(4) 0.88338(19) 0.0945(17) Uani 1 1 d . U . . .
 Cl8 Cl 0.6138(5) 0.7448(3) 0.0967(3) 0.1112(18) Uani 1 1 d . U . . .
 Cl3 Cl 1.1038(5) 0.2329(4) 0.5952(3) 0.121(2) Uani 1 1 d . U . . .
 Cl6 Cl 0.3636(6) 0.8156(4) 0.1528(3) 0.0913(17) Uani 0.8 1 d D U P A 1
 Cl1 Cl 0.8480(7) 0.3077(4) 0.6456(3) 0.143(2) Uani 1 1 d . U . . .
 Cl2 Cl 0.9060(6) 0.1967(4) 0.5513(3) 0.148(3) Uani 1 1 d . U . . .
 Cl4 Cl 0.4146(7) 0.7070(5) 0.0554(3) 0.119(3) Uani 0.8 1 d D U P A 1
 N16 N 0.1558(8) 0.0441(6) 0.6953(4) 0.038(2) Uani 1 1 d . U . . .
 N8 N 0.6856(8) 0.5542(5) 0.1885(4) 0.0298(19) Uani 1 1 d . U . . .
 N6 N 0.9256(9) 0.9040(6) 0.0589(4) 0.038(2) Uani 1 1 d . U . . .
 N3 N 0.1464(9) 0.1436(6) 0.9358(4) 0.038(2) Uani 1 1 d . U . . .
 N5 N 0.8123(9) 0.8429(6) 0.0053(4) 0.040(2) Uani 1 1 d . U . . .
 N10 N 0.8038(9) 0.5191(6) 0.4874(4) 0.038(2) Uani 1 1 d . U . . .
 N2 N 0.2657(9) 0.0442(6) 0.9922(4) 0.041(2) Uani 1 1 d . U . . .
 N7 N 0.7859(9) 0.9879(6) 0.0003(4) 0.042(2) Uani 1 1 d . U . . .
 N13 N 0.3311(10) 0.3087(6) 0.4994(4) 0.044(2) Uani 1 1 d . U . . .
 C135 C 0.5308(11) 0.9243(7) 0.4141(5) 0.032(2) Uani 1 1 d . U . . .
 N11 N 0.7853(9) 0.6635(6) 0.4944(4) 0.038(2) Uani 1 1 d . U . . .
 N12 N 0.9180(8) 0.9636(6) 0.3082(4) 0.039(2) Uani 1 1 d . U . . .
 C134 C 0.4602(10) 1.0113(6) 0.3975(5) 0.031(2) Uani 1 1 d . U . . .
 N4 N 0.2684(10) 0.1857(6) 0.9951(4) 0.042(2) Uani 1 1 d . U . . .
 C192 C 0.3365(11) -0.0553(6) 0.6411(5) 0.031(2) Uani 1 1 d . U . . .
 N9 N 0.6716(10) 0.6167(6) 0.4328(4) 0.037(2) Uani 1 1 d . U . . .
 C130 C 0.5087(10) 1.0594(6) 0.3586(5) 0.030(2) Uani 1 1 d . U . . .
 C205 C 0.2366(10) 0.0735(7) 0.7228(5) 0.032(2) Uani 1 1 d . U . . .
 C204 C 0.1893(11) 0.1459(7) 0.7556(5) 0.039(3) Uani 1 1 d . U . . .
 C116 C 0.6491(10) 1.0499(6) 0.3270(5) 0.030(2) Uani 1 1 d . U . . .
 C20 C 0.0463(10) 0.4495(7) 0.9042(5) 0.037(2) Uani 1 1 d . U . . .
 C111 C 0.8937(11) 1.0565(7) 0.4504(5) 0.039(3) Uani 1 1 d . U . . .
 H111 H 0.947977 1.057507 0.477168 0.046 Uiso 1 1 calc R . . . .
 C197 C 0.2110(11) -0.0097(6) 0.6478(5) 0.034(2) Uani 1 1 d . U . . .
 C129 C 0.4294(10) 1.1350(7) 0.3423(5) 0.033(2) Uani 1 1 d . U . . .
 N15 N 0.4473(10) 0.3675(6) 0.5516(4) 0.045(2) Uani 1 1 d . U . . .
 C92 C 0.7385(11) 0.5082(6) 0.1374(5) 0.030(2) Uani 1 1 d . U . . .
 C128 C 0.5074(11) 1.1728(7) 0.2984(6) 0.040(2) Uani 1 1 d . U . . .
 C175 C 0.4718(11) 0.0784(7) 0.5661(5) 0.039(3) Uani 1 1 d . U . . .
 H175 H 0.441688 0.034402 0.555623 0.047 Uiso 1 1 calc R . . . .
 N14 N 0.3249(11) 0.4476(7) 0.4857(5) 0.058(3) Uani 1 1 d . U . . .
 C7 C 0.1873(12) 0.0677(7) 0.9535(5) 0.040(3) Uani 1 1 d . U . . .
 C85 C 0.9702(11) 0.3833(7) 0.2037(5) 0.037(2) Uani 1 1 d . U . . .
 C140 C 0.6205(11) 0.9082(7) 0.4505(5) 0.035(3) Uani 1 1 d . U . . .
 H140 H 0.644308 0.952359 0.465073 0.043 Uiso 1 1 calc R . . . .
 C193 C 0.3901(12) -0.1078(7) 0.5920(5) 0.041(3) Uani 1 1 d . U . . .
 H193 H 0.477307 -0.139836 0.586910 0.049 Uiso 1 1 calc R . . . .
 C87 C 0.8691(10) 0.4644(6) 0.1252(5) 0.028(2) Uani 1 1 d . U . . .
 C174 C 0.4266(12) 0.1554(7) 0.5457(5) 0.040(3) Uani 1 1 d . U . . .
 H174 H 0.369520 0.162879 0.519095 0.048 Uiso 1 1 calc R . . . .
 C59 C 0.7596(12) 0.9208(8) -0.0142(5) 0.039(2) Uani 1 1 d . U . . .
 C67 C 0.8934(11) 0.8406(7) 0.0400(5) 0.038(2) Uani 1 1 d . U . . .
 C142 C 0.7201(11) 0.5393(7) 0.4506(5) 0.035(2) Uani 1 1 d . U . . .
 C131 C 0.3015(11) 1.1616(8) 0.3658(6) 0.045(3) Uani 1 1 d . U . . .
 H131 H 0.248448 1.211325 0.353549 0.055 Uiso 1 1 calc R . . . .
 C209 C 0.2666(11) 0.1755(7) 0.7843(5) 0.038(3) Uani 1 1 d . U . . .
 H209 H 0.230826 0.222710 0.808805 0.046 Uiso 1 1 calc R . . . .
 C123 C 0.6339(11) 1.1240(7) 0.2883(5) 0.034(2) Uani 1 1 d . U . . .
 C206 C 0.3668(11) 0.0318(7) 0.7189(5) 0.032(2) Uani 1 1 d . U . . .
 C24 C -0.0255(13) 0.6572(8) 0.8260(7) 0.056(3) Uani 1 1 d . U . . .
 C196 C 0.1379(11) -0.0141(7) 0.6056(5) 0.038(3) Uani 1 1 d . U . . .
 H196 H 0.051007 0.018377 0.610360 0.046 Uiso 1 1 calc R . . . .
 C186 C 0.4252(11) -0.1243(7) 0.7262(5) 0.037(2) Uani 1 1 d . U . . .
 C187 C 0.5470(12) -0.1777(7) 0.7190(5) 0.043(3) Uani 1 1 d . U . . .
 C112 C 0.7616(12) 1.1009(8) 0.4618(5) 0.042(3) Uani 1 1 d . U . . .
 H112 H 0.726156 1.132135 0.496256 0.050 Uiso 1 1 calc R . . . .
 C117 C 0.7047(10) 0.9707(6) 0.2908(5) 0.030(2) Uani 1 1 d . U . . .
 C99 C 0.5605(11) 0.5577(7) 0.2181(5) 0.038(2) Uani 1 1 d . U . . .
 C185 C 0.4209(10) -0.0509(6) 0.6852(5) 0.031(2) Uani 1 1 d . U . . .
 C122 C 0.6289(11) 0.9378(7) 0.2626(5) 0.036(3) Uani 1 1 d . U . . .
 H122 H 0.538343 0.961163 0.269921 0.043 Uiso 1 1 calc R . . . .
 C94 C 0.9007(10) 0.5397(6) 0.2084(5) 0.031(2) Uani 1 1 d . U . . .
 C136 C 0.4978(11) 0.8590(7) 0.3934(5) 0.035(3) Uani 1 1 d . U . . .
 H136 H 0.436312 0.870098 0.368684 0.042 Uiso 1 1 calc R . . . .
 C80 C 1.0989(11) 0.3347(7) 0.1923(5) 0.038(2) Uani 1 1 d . U . . .
 C124 C 0.7260(12) 1.1442(7) 0.2480(5) 0.040(3) Uani 1 1 d . U . . .
 H124 H 0.812244 1.110325 0.241427 0.048 Uiso 1 1 calc R . . . .
 C15 C 0.1872(10) 0.2014(7) 0.9575(5) 0.034(2) Uani 1 1 d . U . . .
 C8 C 0.3079(11) 0.1081(7) 1.0104(5) 0.039(3) Uani 1 1 d . U . . .
 C138 C 0.6418(11) 0.7626(6) 0.4439(5) 0.032(2) Uani 1 1 d . U . . .
 C6 C 0.1402(12) 0.0036(7) 0.9315(5) 0.038(2) Uani 1 1 d . U . . .
 C9 C 0.3935(11) 0.0860(7) 1.0531(5) 0.040(3) Uani 1 1 d . U . . .
 C97 C 0.7231(11) 0.6464(7) 0.2564(5) 0.036(3) Uani 1 1 d . U . . .
 C114 C 0.7348(10) 1.0517(7) 0.3710(5) 0.032(2) Uani 1 1 d . U . . .
 C91 C 0.6615(11) 0.5093(7) 0.0963(5) 0.034(2) Uani 1 1 d . U . . .
 H91 H 0.574289 0.541437 0.102831 0.040 Uiso 1 1 calc R . . . .
 C79 C 1.0960(11) 0.4535(7) 0.1404(5) 0.036(2) Uani 1 1 d . U . . .
 C23 C 0.0436(11) 0.5803(7) 0.8449(5) 0.038(2) Uani 1 1 d . U . . .
 C78 C 1.1743(11) 0.3796(7) 0.1548(5) 0.038(2) Uani 1 1 d . U . . .
 C86 C 0.9557(11) 0.4658(7) 0.1687(5) 0.034(2) Uani 1 1 d . U . . .
 C118 C 0.8368(10) 0.9338(7) 0.2803(5) 0.035(2) Uani 1 1 d . U . . .
 C133 C 0.3283(11) 1.0394(7) 0.4246(6) 0.044(3) Uani 1 1 d . U . . .
 H133 H 0.293011 1.007994 0.453684 0.053 Uiso 1 1 calc R . . . .
 C177 C 0.5982(12) 0.1329(7) 0.6185(5) 0.041(3) Uani 1 1 d . U . . .
 H177 H 0.657348 0.125743 0.644223 0.050 Uiso 1 1 calc R . . . .
 C141 C 0.7032(11) 0.6766(7) 0.4573(5) 0.034(2) Uani 1 1 d . U . . .
 C184 C 0.5644(11) -0.0682(7) 0.6581(5) 0.037(2) Uani 1 1 d . U . . .
 C22 C -0.0169(12) 0.5373(7) 0.8856(6) 0.047(3) Uani 1 1 d . U . . .
 C02J C 0.9251(11) 0.5669(7) 0.5480(5) 0.035(2) Uani 1 1 d . U . . .
 C16 C 0.1411(11) 0.2868(7) 0.9394(5) 0.038(2) Uani 1 1 d . U . . .
 C208 C 0.3979(11) 0.1354(7) 0.7771(5) 0.037(3) Uani 1 1 d . U . . .
 H208 H 0.453288 0.158098 0.793806 0.045 Uiso 1 1 calc R . . . .
 C77 C 1.3083(12) 0.3584(8) 0.1357(6) 0.049(3) Uani 1 1 d . U . . .
 H77 H 1.361503 0.306751 0.145137 0.059 Uiso 1 1 calc R . . . .
 C194 C 0.3165(12) -0.1124(7) 0.5521(5) 0.040(3) Uani 1 1 d . U . . .
 H194 H 0.352103 -0.148695 0.519965 0.048 Uiso 1 1 calc R . . . .
 C35 C 0.2388(11) 0.4792(7) 0.7859(5) 0.036(2) Uani 1 1 d . U . . .
 C19 C 0.0052(11) 0.3864(7) 0.8850(5) 0.040(3) Uani 1 1 d . U . . .
 H19 H -0.056481 0.398501 0.860354 0.048 Uiso 1 1 calc R . . . .
 C28 C 0.0548(13) 0.6886(7) 0.7797(6) 0.046(3) Uani 1 1 d . U . . .
 C34 C 0.1823(11) 0.5603(7) 0.8162(5) 0.039(2) Uani 1 1 d . U . . .
 C93 C 0.7690(10) 0.5799(6) 0.2186(5) 0.030(2) Uani 1 1 d . U . . .
 C104 C 1.0421(10) 0.9701(8) 0.2792(5) 0.041(3) Uani 1 1 d . U . . .
 C73 C 1.0455(11) 0.7433(7) 0.0967(5) 0.040(3) Uani 1 1 d . U . . .
 H73 H 1.064633 0.789699 0.110712 0.048 Uiso 1 1 calc R . . . .
 C88 C 0.9160(12) 0.4192(7) 0.0742(5) 0.036(2) Uani 1 1 d . U . . .
 H88 H 1.004350 0.389447 0.066362 0.043 Uiso 1 1 calc R . . . .
 C183 C 0.6325(11) -0.1422(7) 0.6764(6) 0.042(3) Uani 1 1 d . U . . .
 C121 C 0.6807(12) 0.8726(7) 0.2244(5) 0.041(3) Uani 1 1 d . U . . .
 H121 H 0.626806 0.853219 0.204411 0.049 Uiso 1 1 calc R . . . .
 C113 C 0.6860(11) 1.0980(7) 0.4222(5) 0.039(3) Uani 1 1 d . U . . .
 H113 H 0.597778 1.128216 0.429678 0.047 Uiso 1 1 calc R . . . .
 C176 C 0.5622(11) 0.0644(7) 0.6022(5) 0.037(2) Uani 1 1 d . U . . .
 C95 C 0.9809(11) 0.5683(7) 0.2382(5) 0.037(3) Uani 1 1 d . U . . .
 H95 H 1.070771 0.542302 0.231464 0.045 Uiso 1 1 calc R . . . .
 C61 C 0.8960(11) 1.0529(7) 0.0545(5) 0.041(3) Uani 1 1 d . U . . .
 C70 C 0.9887(12) 0.6097(7) 0.0559(5) 0.041(3) Uani 1 1 d . U . . .
 H70 H 0.966749 0.564476 0.041793 0.049 Uiso 1 1 calc R . . . .
 C149 C 0.8331(11) 0.5852(7) 0.5075(5) 0.035(2) Uani 1 1 d . U . . .
 C96 C 0.8011(12) 0.6703(7) 0.2871(5) 0.041(3) Uani 1 1 d . U . . .
 H96 H 0.765277 0.712721 0.315446 0.049 Uiso 1 1 calc R . . . .
 C1 C 0.1721(12) -0.0758(7) 0.9510(6) 0.045(3) Uani 1 1 d . U . . .
 H1 H 0.227659 -0.089741 0.978342 0.054 Uiso 1 1 calc R . . . .
 C139 C 0.6747(11) 0.8285(7) 0.4653(5) 0.037(3) Uani 1 1 d . U . . .
 H139 H 0.735396 0.818063 0.490395 0.045 Uiso 1 1 calc R . . . .
 C12 C 0.5687(13) 0.0477(8) 1.1284(6) 0.052(3) Uani 1 1 d . U . . .
 H12 H 0.629585 0.033852 1.153452 0.062 Uiso 1 1 calc R . . . .
 N1 N 0.4507(11) 0.4731(8) 0.8042(5) 0.062(3) Uani 1 1 d . U . . .
 C143 C 0.6815(12) 0.4733(7) 0.4262(5) 0.041(3) Uani 1 1 d . U . . .
 C173 C 0.4593(11) 0.2217(7) 0.5617(5) 0.035(2) Uani 1 1 d . U . . .
 C4 C 0.0091(13) -0.0362(8) 0.8720(6) 0.053(3) Uani 1 1 d . U . . .
 H4 H -0.046905 -0.022133 0.844836 0.063 Uiso 1 1 calc R . . . .
 C180 C 0.7603(11) -0.0511(8) 0.6030(6) 0.044(3) Uani 1 1 d . U . . .
 H180 H 0.806922 -0.019981 0.578347 0.053 Uiso 1 1 calc R . . . .
 C11 C 0.5304(12) -0.0119(8) 1.1046(5) 0.047(3) Uani 1 1 d . U . . .
 H11 H 0.564299 -0.067881 1.114086 0.057 Uiso 1 1 calc R . . . .
 C75 C 1.2834(11) 0.4891(8) 0.0913(5) 0.043(3) Uani 1 1 d . U . . .
 H75 H 1.322320 0.527421 0.070519 0.052 Uiso 1 1 calc R . . . .
 C115 C 0.8642(10) 1.0102(7) 0.3601(5) 0.030(2) Uani 1 1 d . U . . .
 C71 C 1.0774(11) 0.5940(7) 0.0933(5) 0.037(2) Uani 1 1 d . U . . .
 C198 C 0.0247(10) 0.0547(7) 0.7230(5) 0.039(2) Uani 1 1 d . U . . .
 C110 C 0.9412(10) 1.0127(7) 0.4009(5) 0.035(2) Uani 1 1 d . U . . .
 C90 C 0.7128(12) 0.4628(7) 0.0455(5) 0.044(3) Uani 1 1 d . U . . .
 H90 H 0.659774 0.463478 0.017893 0.052 Uiso 1 1 calc R . . . .
 C170 C 0.4770(15) 0.6576(9) 0.5657(7) 0.065(4) Uani 1 1 d . U . . .
 H170 H 0.493974 0.707429 0.574701 0.079 Uiso 1 1 calc R . . . .
 C182 C 0.7659(13) -0.1730(9) 0.6576(6) 0.057(3) Uani 1 1 d . U . . .
 H182 H 0.812779 -0.224270 0.670552 0.069 Uiso 1 1 calc R . . . .
 C60 C 0.8675(12) 0.9774(7) 0.0360(5) 0.043(3) Uani 1 1 d . U . . .
 C151 C 1.0777(13) 0.4717(9) 0.5967(6) 0.058(3) Uani 1 1 d . U . . .
 H151 H 1.118603 0.416332 0.605186 0.070 Uiso 1 1 calc R . . . .
 C105 C 1.0706(11) 0.9794(8) 0.2214(5) 0.047(3) Uani 1 1 d . U . . .
 H105 H 1.008576 0.979346 0.198209 0.057 Uiso 1 1 calc R . . . .
 C179 C 0.6246(11) -0.0182(7) 0.6215(5) 0.037(2) Uani 1 1 d . U . . .
 C178 C 0.5489(11) 0.2100(7) 0.5979(5) 0.039(3) Uani 1 1 d . U . . .
 H178 H 0.576143 0.255313 0.608317 0.047 Uiso 1 1 calc R . . . .
 C03R C 0.3998(13) 0.4395(8) 0.5251(6) 0.048(3) Uani 1 1 d . U . . .
 C207 C 0.4471(11) 0.0627(7) 0.7456(5) 0.034(3) Uani 1 1 d . U . . .
 H207 H 0.535648 0.033848 0.742232 0.041 Uiso 1 1 calc R . . . .
 C100 C 0.5044(11) 0.4954(8) 0.2108(5) 0.041(3) Uani 1 1 d . U . . .
 H100 H 0.551371 0.448505 0.187394 0.049 Uiso 1 1 calc R . . . .
 C154 C 0.9533(12) 0.6311(7) 0.5721(5) 0.044(3) Uani 1 1 d . U . . .
 H154 H 0.913209 0.686585 0.563543 0.052 Uiso 1 1 calc R . . . .
 C89 C 0.8414(12) 0.4156(7) 0.0350(5) 0.042(3) Uani 1 1 d . U . . .
 H89 H 0.875410 0.381952 0.001451 0.050 Uiso 1 1 calc R . . . .
 C33 C 0.1801(12) 0.6315(7) 0.7728(5) 0.040(2) Uani 1 1 d . U . . .
 C03X C 1.1360(11) 0.9712(8) 0.3131(5) 0.046(3) Uani 1 1 d . U . . .
 C32 C 0.2773(13) 0.6421(8) 0.7300(5) 0.048(3) Uani 1 1 d . U . . .
 H32 H 0.361176 0.604949 0.724860 0.057 Uiso 1 1 calc R . . . .
 C5 C 0.0562(11) 0.0229(7) 0.8916(5) 0.039(3) Uani 1 1 d . U . . .
 H5 H 0.031693 0.077603 0.878016 0.047 Uiso 1 1 calc R . . . .
 C181 C 0.8242(13) -0.1280(9) 0.6209(7) 0.061(4) Uani 1 1 d . U . . .
 H181 H 0.913385 -0.149558 0.606443 0.073 Uiso 1 1 calc R . . . .
 C14 C 0.4316(13) 0.1481(8) 1.0758(6) 0.053(3) Uani 1 1 d . U . . .
 H14 H 0.400408 0.203589 1.064749 0.063 Uiso 1 1 calc R . . . .
 C36 C 0.1613(11) 0.4446(7) 0.7569(5) 0.037(3) Uani 1 1 d . U . . .
 H36 H 0.071639 0.470506 0.761175 0.045 Uiso 1 1 calc R . . . .
 C69 C 0.9328(12) 0.6866(7) 0.0388(5) 0.042(3) Uani 1 1 d . U . . .
 H69 H 0.875188 0.693548 0.012418 0.050 Uiso 1 1 calc R . . . .
 C72 C 1.1046(12) 0.6652(7) 0.1139(6) 0.044(3) Uani 1 1 d . U . . .
 H72 H 1.163646 0.658471 0.139534 0.052 Uiso 1 1 calc R . . . .
 C29 C 0.0329(14) 0.7534(8) 0.7456(6) 0.053(3) Uani 1 1 d . U . . .
 H29 H -0.049692 0.792077 0.750735 0.064 Uiso 1 1 calc R . . . .
 C98 C 0.4914(11) 0.6244(7) 0.2530(5) 0.041(3) Uani 1 1 d . U . . .
 C10 C 0.4456(12) 0.0064(7) 1.0678(5) 0.044(3) Uani 1 1 d . U . . .
 H10 H 0.422000 -0.036964 1.052040 0.053 Uiso 1 1 calc R . . . .
 C191 C 0.3254(12) -0.1380(7) 0.7653(5) 0.042(3) Uani 1 1 d . U . . .
 H191 H 0.241622 -0.100809 0.769596 0.051 Uiso 1 1 calc R . . . .
 C74 C 1.1505(11) 0.5118(7) 0.1081(5) 0.037(2) Uani 1 1 d . U . . .
 C125 C 0.6887(14) 1.2172(8) 0.2165(6) 0.053(3) Uani 1 1 d . U . . .
 H125 H 0.749025 1.233291 0.187938 0.064 Uiso 1 1 calc R . . . .
 C190 C 0.3520(14) -0.2104(8) 0.7997(6) 0.055(3) Uani 1 1 d . U . . .
 H190 H 0.287029 -0.221113 0.828579 0.066 Uiso 1 1 calc R . . . .
 C81 C 1.1316(13) 0.2577(7) 0.2183(6) 0.049(3) Uani 1 1 d . U . . .
 H81 H 1.217436 0.223386 0.210547 0.058 Uiso 1 1 calc R . . . .
 C49 C 0.2661(12) 0.5694(7) 0.8605(5) 0.038(2) Uani 1 1 d . U . . .
 C21 C 0.1374(12) 0.4316(7) 0.9397(5) 0.043(3) Uani 1 1 d . U . . .
 H21 H 0.167833 0.474437 0.951977 0.052 Uiso 1 1 calc R . . . .
 C04F C 0.9312(13) 0.6333(8) 0.2769(6) 0.051(3) Uani 1 1 d . U . . .
 H04F H 0.986409 0.652243 0.296399 0.061 Uiso 1 1 calc R . . . .
 C166 C 0.4098(12) 0.3047(7) 0.5371(5) 0.039(3) Uani 1 1 d . U . . .
 C18 C 0.0530(11) 0.3063(7) 0.9015(5) 0.037(3) Uani 1 1 d . U . . .
 H18 H 0.025879 0.263581 0.886882 0.044 Uiso 1 1 calc R . . . .
 C195 C 0.1879(13) -0.0634(7) 0.5584(6) 0.047(3) Uani 1 1 d . U . . .
 H195 H 0.137281 -0.064940 0.530153 0.057 Uiso 1 1 calc R . . . .
 C146 C 0.6093(14) 0.3457(9) 0.3828(6) 0.059(3) Uani 1 1 d . U . . .
 H146 H 0.582960 0.302431 0.368477 0.070 Uiso 1 1 calc R . . . .
 C76 C 1.3609(12) 0.4136(8) 0.1033(6) 0.055(3) Uani 1 1 d . U . . .
 H76 H 1.450774 0.399686 0.089175 0.066 Uiso 1 1 calc R . . . .
 C153 C 1.0449(13) 0.6128(8) 0.6106(6) 0.053(3) Uani 1 1 d . U . . .
 H153 H 1.060282 0.656958 0.629392 0.063 Uiso 1 1 calc R . . . .
 C17 C 0.1845(10) 0.3513(7) 0.9575(5) 0.035(2) Uani 1 1 d . U . . .
 H17 H 0.246452 0.339702 0.981995 0.041 Uiso 1 1 calc R . . . .
 C120 C 0.8101(12) 0.8361(7) 0.2153(5) 0.043(3) Uani 1 1 d . U . . .
 H120 H 0.846093 0.790339 0.189581 0.051 Uiso 1 1 calc R . . . .
 C54 C 0.6666(12) 0.9255(8) -0.0531(5) 0.046(3) Uani 1 1 d . U . . .
 C199 C -0.0381(11) -0.0066(8) 0.7199(6) 0.051(3) Uani 1 1 d . U . . .
 H199 H 0.007419 -0.058103 0.701518 0.061 Uiso 1 1 calc R . . . .
 C150 C 0.9881(12) 0.4865(8) 0.5609(6) 0.048(3) Uani 1 1 d . U . . .
 H150 H 0.969271 0.441385 0.544854 0.058 Uiso 1 1 calc R . . . .
 C31 C 0.2465(14) 0.7097(8) 0.6951(6) 0.053(3) Uani 1 1 d . U . . .
 H31 H 0.310846 0.717242 0.664603 0.064 Uiso 1 1 calc R . . . .
 C137 C 0.5508(11) 0.7786(7) 0.4074(5) 0.035(2) Uani 1 1 d . U . . .
 H137 H 0.526294 0.734823 0.392589 0.042 Uiso 1 1 calc R . . . .
 C64 C 0.9448(13) 1.1965(7) 0.0860(6) 0.052(3) Uani 1 1 d . U . . .
 H64 H 0.959382 1.245730 0.097892 0.062 Uiso 1 1 calc R . . . .
 C84 C 0.8758(12) 0.3587(7) 0.2400(5) 0.039(2) Uani 1 1 d . U . . .
 H84 H 0.789587 0.392471 0.246758 0.046 Uiso 1 1 calc R . . . .
 C3 C 0.0427(13) -0.1166(8) 0.8915(6) 0.054(3) Uani 1 1 d . U . . .
 H3 H 0.009853 -0.157300 0.877838 0.065 Uiso 1 1 calc R . . . .
 C189 C 0.4753(15) -0.2648(8) 0.7896(6) 0.057(3) Uani 1 1 d . U . . .
 H189 H 0.491002 -0.314185 0.810820 0.069 Uiso 1 1 calc R . . . .
 C126 C 0.5641(14) 1.2636(8) 0.2285(6) 0.052(3) Uani 1 1 d . U . . .
 H126 H 0.541334 1.313027 0.207743 0.063 Uiso 1 1 calc R . . . .
 C165 C 0.2898(13) 0.3816(9) 0.4749(5) 0.052(3) Uani 1 1 d . U . . .
 C25 C -0.1566(13) 0.6906(9) 0.8488(7) 0.069(4) Uani 1 1 d . U . . .
 H25 H -0.204493 0.740899 0.834912 0.083 Uiso 1 1 calc R . . . .
 C26 C -0.2159(14) 0.6477(8) 0.8926(8) 0.073(4) Uani 1 1 d . U . . .
 H26 H -0.303793 0.669376 0.909281 0.087 Uiso 1 1 calc R . . . .
 C66 C 0.9935(12) 1.0475(8) 0.0849(5) 0.046(3) Uani 1 1 d . U . . .
 H66 H 1.044658 0.995275 0.094467 0.055 Uiso 1 1 calc R . . . .
 C152 C 1.1093(13) 0.5347(8) 0.6205(6) 0.051(3) Uani 1 1 d . U . . .
 H152 H 1.174695 0.523467 0.643354 0.062 Uiso 1 1 calc R . . . .
 C83 C 0.9102(12) 0.2819(7) 0.2669(5) 0.043(3) Uani 1 1 d . U . . .
 H83 H 0.847191 0.264028 0.292822 0.051 Uiso 1 1 calc R . . . .
 C119 C 0.8890(12) 0.8654(8) 0.2435(5) 0.044(3) Uani 1 1 d . U . . .
 H119 H 0.978641 0.838892 0.237903 0.053 Uiso 1 1 calc R . . . .
 C106 C 1.1874(12) 0.9886(9) 0.1969(6) 0.058(3) Uani 1 1 d . U . . .
 H106 H 1.207422 0.991529 0.156419 0.070 Uiso 1 1 calc R . . . .
 C132 C 0.2512(12) 1.1154(8) 0.4072(6) 0.048(3) Uani 1 1 d . U . . .
 H132 H 0.163310 1.134443 0.424517 0.058 Uiso 1 1 calc R . . . .
 C2 C 0.1247(13) -0.1369(7) 0.9313(6) 0.049(3) Uani 1 1 d . U . . .
 H2 H 0.148298 -0.191548 0.945086 0.058 Uiso 1 1 calc R . . . .
 C27 C -0.1423(12) 0.5723(9) 0.9113(7) 0.058(4) Uani 1 1 d . U . . .
 H27 H -0.180174 0.545022 0.942282 0.070 Uiso 1 1 calc R . . . .
 C38 C 0.3406(14) 0.3349(8) 0.7178(5) 0.052(3) Uani 1 1 d . U . . .
 H38 H 0.375850 0.286008 0.695056 0.062 Uiso 1 1 calc R . . . .
 C203 C -0.0427(11) 0.1281(8) 0.7530(6) 0.050(3) Uani 1 1 d . U . . .
 C68 C 0.9582(11) 0.7552(7) 0.0591(5) 0.034(2) Uani 1 1 d . U . . .
 C52 C 0.4162(17) 0.5860(10) 0.9391(6) 0.066(4) Uani 1 1 d . U . . .
 H52 H 0.468098 0.591593 0.965894 0.079 Uiso 1 1 calc R . . . .
 C30 C 0.1303(15) 0.7649(8) 0.7023(6) 0.056(3) Uani 1 1 d . U . . .
 H30 H 0.114528 0.811370 0.678165 0.067 Uiso 1 1 calc R . . . .
 C102 C 0.3109(12) 0.5677(10) 0.2726(7) 0.062(4) Uani 1 1 d . U . . .
 H102 H 0.224093 0.573269 0.289906 0.074 Uiso 1 1 calc R . . . .
 C82 C 1.0377(13) 0.2318(8) 0.2554(6) 0.054(3) Uani 1 1 d . U . . .
 H82 H 1.060021 0.179810 0.273228 0.065 Uiso 1 1 calc R . . . .
 C201 C -0.2319(13) 0.0829(11) 0.7733(7) 0.076(5) Uani 1 1 d . U . . .
 H201 H -0.320669 0.093630 0.789114 0.091 Uiso 1 1 calc R . . . .
 C65 C 1.0164(13) 1.1214(8) 0.1018(6) 0.050(3) Uani 1 1 d . U . . .
 H65 H 1.081279 1.118871 0.123982 0.060 Uiso 1 1 calc R . . . .
 C200 C -0.1664(12) 0.0087(9) 0.7438(6) 0.058(4) Uani 1 1 d . U . . .
 H200 H -0.210633 -0.031394 0.740118 0.069 Uiso 1 1 calc R . . . .
 C127 C 0.4676(12) 1.2454(7) 0.2680(6) 0.045(3) Uani 1 1 d . U . . .
 H127 H 0.381337 1.279214 0.274119 0.054 Uiso 1 1 calc R . . . .
 C63 C 0.8555(15) 1.2007(8) 0.0545(7) 0.066(4) Uani 1 1 d . U . . .
 H63 H 0.810254 1.252807 0.041949 0.079 Uiso 1 1 calc R . . . .
 C101 C 0.3755(12) 0.5025(9) 0.2386(6) 0.058(3) Uani 1 1 d . U . . .
 H101 H 0.335638 0.460927 0.233052 0.069 Uiso 1 1 calc R . . . .
 C145 C 0.5747(14) 0.4248(9) 0.3595(6) 0.058(3) Uani 1 1 d . U . . .
 H145 H 0.527056 0.435081 0.329104 0.069 Uiso 1 1 calc R . . . .
 C188 C 0.5754(14) -0.2506(7) 0.7507(6) 0.051(3) Uani 1 1 d . U . . .
 H188 H 0.659114 -0.287896 0.745514 0.062 Uiso 1 1 calc R . . . .
 C57 C 0.5343(14) 0.8668(9) -0.0980(7) 0.071(4) Uani 1 1 d . U . . .
 H57 H 0.502482 0.821203 -0.103366 0.085 Uiso 1 1 calc R . . . .
 C51 C 0.2888(18) 0.6315(10) 0.9472(7) 0.074(4) Uani 1 1 d . U . . .
 H51 H 0.253058 0.668518 0.978968 0.089 Uiso 1 1 calc R . . . .
 C37 C 0.2140(14) 0.3749(8) 0.7231(6) 0.054(3) Uani 1 1 d . U . . .
 H37 H 0.161027 0.354507 0.703226 0.064 Uiso 1 1 calc R . . . .
 C13 C 0.5164(14) 0.1284(8) 1.1151(6) 0.059(4) Uani 1 1 d . U . . .
 H13 H 0.537851 0.171246 1.132579 0.071 Uiso 1 1 calc R . . . .
 C107 C 1.2776(12) 0.9939(10) 0.2293(6) 0.063(4) Uani 1 1 d . U . . .
 H107 H 1.356493 1.003778 0.211619 0.075 Uiso 1 1 calc R . . . .
 C62 C 0.8270(14) 1.1297(8) 0.0394(6) 0.056(3) Uani 1 1 d . U . . .
 H62 H 0.759381 1.134176 0.018542 0.067 Uiso 1 1 calc R . . . .
 C103 C 0.3687(12) 0.6261(9) 0.2827(7) 0.064(4) Uani 1 1 d . U . . .
 H103 H 0.325139 0.668620 0.310223 0.077 Uiso 1 1 calc R . . . .
 C148 C 0.7138(14) 0.3943(7) 0.4478(6) 0.054(3) Uani 1 1 d . U . . .
 H148 H 0.760302 0.383695 0.478637 0.064 Uiso 1 1 calc R . . . .
 C147 C 0.6793(16) 0.3302(8) 0.4253(7) 0.063(4) Uani 1 1 d . U . . .
 H147 H 0.704843 0.276030 0.439721 0.076 Uiso 1 1 calc R . . . .
 C40 C 0.3677(12) 0.4412(9) 0.7781(6) 0.050(3) Uani 1 1 d . U . . .
 C47 C 0.4704(13) 0.5320(10) 0.8926(6) 0.059(3) Uani 1 1 d . U . . .
 C171 C 0.5414(15) 0.5893(9) 0.5883(6) 0.067(4) Uani 1 1 d . U . . .
 H171 H 0.602381 0.589885 0.611914 0.080 Uiso 1 1 calc R . . . .
 C58 C 0.6205(13) 0.8597(9) -0.0624(7) 0.064(4) Uani 1 1 d . U . . .
 H58 H 0.649274 0.809110 -0.043682 0.077 Uiso 1 1 calc R . . . .
 C144 C 0.6122(13) 0.4881(8) 0.3822(6) 0.052(3) Uani 1 1 d . U . . .
 H144 H 0.589471 0.541886 0.366957 0.063 Uiso 1 1 calc R . . . .
 C56 C 0.4930(16) 0.9376(11) -0.1259(7) 0.076(4) Uani 1 1 d . U . . .
 H56 H 0.436324 0.940699 -0.152298 0.091 Uiso 1 1 calc R . . . .
 C48 C 0.3920(12) 0.5243(9) 0.8544(6) 0.051(3) Uani 1 1 d . U . . .
 C43 C 0.7228(15) 0.4946(12) 0.6919(8) 0.093(5) Uani 1 1 d . U . . .
 H43 H 0.744272 0.495571 0.651395 0.112 Uiso 1 1 calc R . . . .
 C167 C 0.4298(13) 0.5156(8) 0.5399(6) 0.056(3) Uani 1 1 d . U . . .
 C50 C 0.2134(16) 0.6218(8) 0.9074(6) 0.059(4) Uani 1 1 d . U . . .
 H50 H 0.125080 0.651704 0.912700 0.071 Uiso 1 1 calc R . . . .
 C46 C 0.6626(14) 0.4919(12) 0.8090(7) 0.083(5) Uani 1 1 d . U . . .
 C39 C 0.4197(14) 0.3663(9) 0.7462(6) 0.061(4) Uani 1 1 d . U . . .
 H39 H 0.507825 0.337314 0.743942 0.074 Uiso 1 1 calc R . . . .
 C42 C 0.6061(15) 0.4819(11) 0.7162(7) 0.077(4) Uani 1 1 d . U . . .
 H42 H 0.548778 0.472999 0.693132 0.093 Uiso 1 1 calc R . . . .
 C06B C 0.5331(18) 1.0042(12) -0.1160(8) 0.092(5) Uani 1 1 d . U . . .
 H06B H 0.501956 1.054184 -0.134975 0.111 Uiso 1 1 calc R . . . .
 C157 C 0.0394(15) 0.3454(10) 0.3984(7) 0.074(4) Uani 1 1 d . U . . .
 H157 H -0.009048 0.306600 0.399439 0.089 Uiso 1 1 calc R . . . .
 C41 C 0.5754(13) 0.4826(11) 0.7750(7) 0.074(4) Uani 1 1 d . U . . .
 C108 C 1.2511(12) 0.9844(10) 0.2884(6) 0.062(4) Uani 1 1 d . U . . .
 H108 H 1.312327 0.987081 0.311341 0.075 Uiso 1 1 calc R . . . .
 C202 C -0.1710(13) 0.1368(10) 0.7791(7) 0.072(4) Uani 1 1 d . U . . .
 H202 H -0.215165 0.184556 0.802064 0.087 Uiso 1 1 calc R . . . .
 C44 C 0.8112(16) 0.5062(14) 0.7250(8) 0.109(6) Uani 1 1 d . U . . .
 H44 H 0.890800 0.515246 0.707521 0.131 Uiso 1 1 calc R . . . .
 C55 C 0.6223(17) 1.0008(11) -0.0772(7) 0.085(5) Uani 1 1 d . U . . .
 H55 H 0.648341 1.047678 -0.068961 0.101 Uiso 1 1 calc R . . . .
 C158 C 0.1275(15) 0.3369(9) 0.4350(7) 0.070(4) Uani 1 1 d . U . . .
 H158 H 0.138261 0.291891 0.460491 0.084 Uiso 1 1 calc R . . . .
 C172 C 0.5135(14) 0.5133(9) 0.5750(6) 0.063(3) Uani 1 1 d . U . . .
 H172 H 0.554159 0.462640 0.591062 0.075 Uiso 1 1 calc R . . . .
 C164 C 0.1969(14) 0.3896(10) 0.4357(6) 0.069(4) Uani 1 1 d D U . . .
 C168 C 0.3649(17) 0.5893(9) 0.5173(9) 0.088(5) Uani 1 1 d . U . . .
 H168 H 0.305029 0.589456 0.492988 0.106 Uiso 1 1 calc R . . . .
 C155 C 0.9544(18) 0.2289(12) 0.6077(9) 0.095(5) Uani 1 1 d . U . . .
 H155 H 0.957074 0.181935 0.634658 0.114 Uiso 1 1 calc R . . . .
 C169 C 0.3887(19) 0.6633(11) 0.5307(9) 0.099(6) Uani 1 1 d . U . . .
 H169 H 0.345754 0.714651 0.516328 0.119 Uiso 1 1 calc R . . . .
 C45 C 0.7800(15) 0.5039(14) 0.7800(8) 0.100(6) Uani 1 1 d . U . . .
 H45 H 0.839870 0.510733 0.802426 0.120 Uiso 1 1 calc R . . . .
 C159 C 0.0231(19) 0.4048(13) 0.3633(9) 0.103(5) Uani 1 1 d D U . . .
 H15A H -0.054692 0.422891 0.348578 0.124 Uiso 0.5 1 calc R . P B 2
 H159 H -0.014976 0.401487 0.330898 0.124 Uiso 0.5 1 calc R . P C 1
 C156 C 0.4709(18) 0.7456(12) 0.1073(7) 0.112(6) Uani 1 1 d D U . . .
 H156 H 0.478129 0.697313 0.133330 0.135 Uiso 0.8 1 calc R . P A 1
 H15B H 0.489419 0.687679 0.092979 0.135 Uiso 0.2 1 calc R . P A 2
 C161 C 0.122(3) 0.443(2) 0.3469(15) 0.084(6) Uani 0.5 1 d D U P D 2
 H161 H 0.125770 0.476557 0.314113 0.100 Uiso 0.5 1 calc R . P D 2
 C162 C 0.216(3) 0.428(2) 0.3831(10) 0.081(7) Uani 0.5 1 d D U P D 2
 H162 H 0.293048 0.443532 0.371200 0.097 Uiso 0.5 1 calc R . P D 2
 C163 C 0.156(3) 0.4710(17) 0.4105(12) 0.078(6) Uani 0.5 1 d D U P D 1
 H163 H 0.188099 0.515579 0.418110 0.094 Uiso 0.5 1 calc R . P D 1
 C160 C 0.063(3) 0.4781(17) 0.3733(12) 0.074(6) Uani 0.5 1 d D U P D 1
 H160 H 0.029271 0.528869 0.355799 0.089 Uiso 0.5 1 calc R . P D 1
 Cl5 Cl 0.364(2) 0.7909(14) 0.0531(11) 0.090(7) Uani 0.2 1 d D U P A 2
 Cl7 Cl 0.345(2) 0.7368(18) 0.1618(10) 0.112(8) Uani 0.2 1 d D U P A 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
 S4 C204 1.756(12) . ?
 S4 C203 1.758(14) . ?
 S2 C97 1.778(12) . ?
 S2 C98 1.760(12) . ?
 S3 C110 1.767(12) . ?
 S3 C03X 1.759(13) . ?
 S1 C47 1.723(15) . ?
 S1 C46 1.771(17) . ?
 Cl8 C156 1.543(19) . ?
 Cl3 C155 1.637(19) . ?
 Cl6 C156 1.678(16) . ?
 Cl1 C155 1.670(19) . ?
 Cl2 C155 1.684(19) . ?
 Cl4 C156 1.697(14) . ?
 N16 C205 1.390(14) . ?
 N16 C197 1.408(14) . ?
 N16 C198 1.440(14) . ?
 N8 C92 1.405(13) . ?
 N8 C99 1.415(14) . ?
 N8 C93 1.420(13) . ?
 N6 C67 1.331(14) . ?
 N6 C60 1.372(15) . ?
 N3 C7 1.316(14) . ?
 N3 C15 1.334(14) . ?
 N5 C59 1.383(15) . ?
 N5 C67 1.310(14) . ?
 N10 C142 1.349(14) . ?
 N10 C149 1.366(14) . ?
 N2 C7 1.347(14) . ?
 N2 C8 1.395(14) . ?
 N7 C59 1.314(15) . ?
 N7 C60 1.315(15) . ?
 N13 C166 1.340(14) . ?
 N13 C165 1.340(16) . ?
 C135 C134 1.533(15) . ?
 C135 C140 1.391(15) . ?
 C135 C136 1.381(15) . ?
 N11 C141 1.343(14) . ?
 N11 C149 1.329(14) . ?
 N12 C118 1.404(14) . ?
 N12 C104 1.447(15) . ?
 N12 C115 1.426(14) . ?
 C134 C130 1.346(15) . ?
 C134 C133 1.432(15) . ?
 N4 C15 1.343(14) . ?
 N4 C8 1.322(14) . ?
 C192 C197 1.365(15) . ?
 C192 C193 1.424(16) . ?
 C192 C185 1.534(15) . ?
 N9 C142 1.352(14) . ?
 N9 C141 1.337(14) . ?
 C130 C116 1.559(15) . ?
 C130 C129 1.417(14) . ?
 C205 C204 1.393(15) . ?
 C205 C206 1.398(14) . ?
 C204 C209 1.379(16) . ?
 C116 C123 1.517(15) . ?
 C116 C117 1.529(15) . ?
 C116 C114 1.533(15) . ?
 C20 C22 1.540(16) . ?
 C20 C19 1.385(16) . ?
 C20 C21 1.386(16) . ?
 C111 C112 1.420(16) . ?
 C111 C110 1.352(16) . ?
 C197 C196 1.407(15) . ?
 C129 C128 1.475(17) . ?
 C129 C131 1.371(16) . ?
 N15 C03R 1.364(16) . ?
 N15 C166 1.315(14) . ?
 C92 C87 1.404(15) . ?
 C92 C91 1.398(15) . ?
 C128 C123 1.390(16) . ?
 C128 C127 1.403(16) . ?
 C175 C174 1.362(16) . ?
 C175 C176 1.393(16) . ?
 N14 C03R 1.332(17) . ?
 N14 C165 1.323(17) . ?
 C7 C6 1.468(15) . ?
 C85 C80 1.408(16) . ?
 C85 C86 1.582(15) . ?
 C85 C84 1.376(17) . ?
 C140 C139 1.374(15) . ?
 C193 C194 1.369(17) . ?
 C87 C86 1.530(14) . ?
 C87 C88 1.392(15) . ?
 C174 C173 1.350(16) . ?
 C59 C54 1.482(16) . ?
 C67 C68 1.515(16) . ?
 C142 C143 1.466(15) . ?
 C131 C132 1.368(18) . ?
 C209 C208 1.397(15) . ?
 C123 C124 1.372(17) . ?
 C206 C185 1.545(14) . ?
 C206 C207 1.390(15) . ?
 C24 C23 1.413(17) . ?
 C24 C28 1.466(19) . ?
 C24 C25 1.408(19) . ?
 C196 C195 1.358(17) . ?
 C186 C187 1.378(16) . ?
 C186 C185 1.545(15) . ?
 C186 C191 1.373(17) . ?
 C187 C183 1.483(18) . ?
 C187 C188 1.410(17) . ?
 C112 C113 1.371(16) . ?
 C117 C122 1.390(15) . ?
 C117 C118 1.393(15) . ?
 C99 C100 1.387(16) . ?
 C99 C98 1.378(16) . ?
 C185 C184 1.544(15) . ?
 C122 C121 1.377(16) . ?
 C94 C86 1.505(15) . ?
 C94 C93 1.399(14) . ?
 C94 C95 1.413(15) . ?
 C136 C137 1.376(15) . ?
 C80 C78 1.448(17) . ?
 C80 C81 1.402(16) . ?
 C124 C125 1.419(17) . ?
 C15 C16 1.467(16) . ?
 C8 C9 1.473(16) . ?
 C138 C141 1.472(15) . ?
 C138 C139 1.397(15) . ?
 C138 C137 1.405(15) . ?
 C6 C1 1.375(16) . ?
 C6 C5 1.409(16) . ?
 C9 C14 1.388(16) . ?
 C9 C10 1.368(16) . ?
 C97 C93 1.384(15) . ?
 C97 C96 1.366(15) . ?
 C114 C113 1.406(16) . ?
 C114 C115 1.383(15) . ?
 C91 C90 1.401(16) . ?
 C79 C78 1.377(15) . ?
 C79 C86 1.528(16) . ?
 C79 C74 1.424(16) . ?
 C23 C22 1.378(17) . ?
 C23 C34 1.504(16) . ?
 C78 C77 1.410(17) . ?
 C118 C119 1.396(16) . ?
 C133 C132 1.422(17) . ?
 C177 C176 1.409(16) . ?
 C177 C178 1.375(16) . ?
 C184 C183 1.368(16) . ?
 C184 C179 1.402(16) . ?
 C22 C27 1.377(17) . ?
 C02J C149 1.483(15) . ?
 C02J C154 1.376(15) . ?
 C02J C150 1.394(16) . ?
 C16 C18 1.404(16) . ?
 C16 C17 1.410(15) . ?
 C208 C207 1.381(15) . ?
 C77 C76 1.375(18) . ?
 C194 C195 1.410(17) . ?
 C35 C34 1.488(16) . ?
 C35 C36 1.433(15) . ?
 C35 C40 1.365(16) . ?
 C19 C18 1.379(16) . ?
 C28 C33 1.431(16) . ?
 C28 C29 1.331(17) . ?
 C34 C33 1.556(16) . ?
 C34 C49 1.553(16) . ?
 C104 C105 1.365(17) . ?
 C104 C03X 1.423(16) . ?
 C73 C72 1.383(16) . ?
 C73 C68 1.395(16) . ?
 C88 C89 1.359(16) . ?
 C183 C182 1.407(17) . ?
 C121 C120 1.366(16) . ?
 C176 C179 1.470(16) . ?
 C95 C04F 1.380(16) . ?
 C61 C60 1.491(16) . ?
 C61 C66 1.377(16) . ?
 C61 C62 1.381(17) . ?
 C70 C71 1.399(16) . ?
 C70 C69 1.356(16) . ?
 C96 C04F 1.374(17) . ?
 C1 C2 1.404(16) . ?
 C12 C11 1.368(18) . ?
 C12 C13 1.374(18) . ?
 N1 C40 1.415(17) . ?
 N1 C48 1.439(18) . ?
 N1 C41 1.472(19) . ?
 C143 C148 1.389(16) . ?
 C143 C144 1.377(17) . ?
 C173 C178 1.390(15) . ?
 C173 C166 1.496(16) . ?
 C4 C5 1.373(16) . ?
 C4 C3 1.391(18) . ?
 C180 C179 1.432(16) . ?
 C180 C181 1.388(17) . ?
 C11 C10 1.356(17) . ?
 C75 C74 1.391(16) . ?
 C75 C76 1.375(17) . ?
 C115 C110 1.404(15) . ?
 C71 C72 1.437(15) . ?
 C71 C74 1.465(16) . ?
 C198 C199 1.405(16) . ?
 C198 C203 1.397(16) . ?
 C90 C89 1.400(17) . ?
 C170 C171 1.33(2) . ?
 C170 C169 1.37(2) . ?
 C182 C181 1.33(2) . ?
 C151 C150 1.380(18) . ?
 C151 C152 1.374(19) . ?
 C105 C106 1.361(17) . ?
 C03R C167 1.479(18) . ?
 C100 C101 1.428(17) . ?
 C154 C153 1.443(17) . ?
 C33 C32 1.384(18) . ?
 C03X C108 1.371(17) . ?
 C32 C31 1.389(17) . ?
 C14 C13 1.403(18) . ?
 C36 C37 1.373(17) . ?
 C69 C68 1.384(15) . ?
 C29 C30 1.40(2) . ?
 C98 C103 1.401(17) . ?
 C191 C190 1.438(17) . ?
 C125 C126 1.361(19) . ?
 C190 C189 1.39(2) . ?
 C81 C82 1.391(19) . ?
 C49 C48 1.368(17) . ?
 C49 C50 1.382(17) . ?
 C21 C17 1.391(16) . ?
 C146 C145 1.407(19) . ?
 C146 C147 1.35(2) . ?
 C153 C152 1.349(17) . ?
 C120 C119 1.383(17) . ?
 C54 C58 1.382(18) . ?
 C54 C55 1.375(19) . ?
 C199 C200 1.380(17) . ?
 C31 C30 1.343(19) . ?
 C64 C65 1.373(18) . ?
 C64 C63 1.323(19) . ?
 C84 C83 1.411(16) . ?
 C3 C2 1.390(18) . ?
 C189 C188 1.38(2) . ?
 C126 C127 1.382(19) . ?
 C165 C164 1.477(19) . ?
 C25 C26 1.42(2) . ?
 C26 C27 1.410(18) . ?
 C66 C65 1.424(16) . ?
 C83 C82 1.406(18) . ?
 C106 C107 1.383(18) . ?
 C38 C37 1.353(18) . ?
 C38 C39 1.407(19) . ?
 C203 C202 1.406(18) . ?
 C52 C51 1.38(2) . ?
 C52 C47 1.39(2) . ?
 C102 C101 1.338(19) . ?
 C102 C103 1.359(19) . ?
 C201 C200 1.400(19) . ?
 C201 C202 1.29(2) . ?
 C63 C62 1.393(18) . ?
 C145 C144 1.401(17) . ?
 C57 C58 1.358(18) . ?
 C57 C56 1.35(2) . ?
 C51 C50 1.406(19) . ?
 C107 C108 1.39(2) . ?
 C148 C147 1.392(17) . ?
 C40 C39 1.418(18) . ?
 C47 C48 1.390(17) . ?
 C171 C172 1.46(2) . ?
 C56 C06B 1.36(2) . ?
 C43 C42 1.38(2) . ?
 C43 C44 1.41(2) . ?
 C167 C172 1.340(19) . ?
 C167 C168 1.40(2) . ?
 C46 C41 1.40(2) . ?
 C46 C45 1.42(2) . ?
 C42 C41 1.37(2) . ?
 C06B C55 1.45(2) . ?
 C157 C158 1.390(19) . ?
 C157 C159 1.28(2) . ?
 C44 C45 1.29(2) . ?
 C158 C164 1.33(2) . ?
 C164 C162 1.40(2) . ?
 C164 C163 1.46(2) . ?
 C168 C169 1.40(2) . ?
 C159 C161 1.40(2) . ?
 C159 C160 1.46(2) . ?
 C156 Cl5 1.90(2) . ?
 C156 Cl7 1.76(2) . ?
 C161 C162 1.43(2) . ?
 C163 C160 1.44(2) . ?

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
 C204 S4 C203 98.6(6) . . ?
 C98 S2 C97 99.0(5) . . ?
 C03X S3 C110 98.2(6) . . ?
 C47 S1 C46 95.3(7) . . ?
 C205 N16 C197 118.5(9) . . ?
 C205 N16 C198 118.9(9) . . ?
 C197 N16 C198 121.2(9) . . ?
 C92 N8 C99 121.6(9) . . ?
 C92 N8 C93 118.7(9) . . ?
 C99 N8 C93 117.7(9) . . ?
 C67 N6 C60 112.6(10) . . ?
 C7 N3 C15 117.3(10) . . ?
 C67 N5 C59 114.0(10) . . ?
 C142 N10 C149 113.9(9) . . ?
 C7 N2 C8 113.4(10) . . ?
 C59 N7 C60 115.6(10) . . ?
 C166 N13 C165 117.1(11) . . ?
 C140 C135 C134 123.8(10) . . ?
 C136 C135 C134 117.3(10) . . ?
 C136 C135 C140 118.8(10) . . ?
 C149 N11 C141 115.5(10) . . ?
 C118 N12 C104 122.0(10) . . ?
 C118 N12 C115 118.7(9) . . ?
 C115 N12 C104 116.9(9) . . ?
 C130 C134 C135 126.2(10) . . ?
 C130 C134 C133 119.1(10) . . ?
 C133 C134 C135 114.6(10) . . ?
 C8 N4 C15 116.3(10) . . ?
 C197 C192 C193 119.2(10) . . ?
 C197 C192 C185 121.4(10) . . ?
 C193 C192 C185 119.4(10) . . ?
 C141 N9 C142 116.2(10) . . ?
 C134 C130 C116 130.7(10) . . ?
 C134 C130 C129 120.9(10) . . ?
 C129 C130 C116 108.3(10) . . ?
 N16 C205 C204 120.6(10) . . ?
 N16 C205 C206 121.7(10) . . ?
 C204 C205 C206 117.6(10) . . ?
 C205 C204 S4 120.9(9) . . ?
 C209 C204 S4 117.1(9) . . ?
 C209 C204 C205 121.9(10) . . ?
 C123 C116 C130 102.6(8) . . ?
 C123 C116 C117 109.6(9) . . ?
 C123 C116 C114 112.7(8) . . ?
 C117 C116 C130 112.8(8) . . ?
 C117 C116 C114 109.6(9) . . ?
 C114 C116 C130 109.3(9) . . ?
 C19 C20 C22 116.6(11) . . ?
 C19 C20 C21 119.6(11) . . ?
 C21 C20 C22 123.7(11) . . ?
 C110 C111 C112 119.0(10) . . ?
 C192 C197 N16 120.6(10) . . ?
 C192 C197 C196 119.5(10) . . ?
 C196 C197 N16 119.9(10) . . ?
 C130 C129 C128 108.8(10) . . ?
 C131 C129 C130 121.2(11) . . ?
 C131 C129 C128 130.1(10) . . ?
 C166 N15 C03R 114.9(11) . . ?
 C87 C92 N8 121.5(9) . . ?
 C91 C92 N8 119.6(10) . . ?
 C91 C92 C87 118.9(10) . . ?
 C123 C128 C129 109.8(9) . . ?
 C123 C128 C127 121.7(12) . . ?
 C127 C128 C129 128.5(11) . . ?
 C174 C175 C176 119.9(11) . . ?
 C165 N14 C03R 116.4(11) . . ?
 N3 C7 N2 125.0(11) . . ?
 N3 C7 C6 118.1(10) . . ?
 N2 C7 C6 116.8(10) . . ?
 C80 C85 C86 109.8(10) . . ?
 C84 C85 C80 122.4(11) . . ?
 C84 C85 C86 127.8(10) . . ?
 C139 C140 C135 120.0(10) . . ?
 C194 C193 C192 120.3(11) . . ?
 C92 C87 C86 119.4(9) . . ?
 C88 C87 C92 119.0(10) . . ?
 C88 C87 C86 121.6(10) . . ?
 C173 C174 C175 123.0(12) . . ?
 N5 C59 C54 115.3(10) . . ?
 N7 C59 N5 124.4(11) . . ?
 N7 C59 C54 120.3(11) . . ?
 N6 C67 C68 117.7(10) . . ?
 N5 C67 N6 127.4(11) . . ?
 N5 C67 C68 114.9(10) . . ?
 N10 C142 N9 124.3(10) . . ?
 N10 C142 C143 118.7(10) . . ?
 N9 C142 C143 116.9(10) . . ?
 C132 C131 C129 119.0(11) . . ?
 C204 C209 C208 119.3(10) . . ?
 C128 C123 C116 110.2(10) . . ?
 C124 C123 C116 128.1(10) . . ?
 C124 C123 C128 121.7(11) . . ?
 C205 C206 C185 119.0(9) . . ?
 C207 C206 C205 121.2(10) . . ?
 C207 C206 C185 119.8(9) . . ?
 C23 C24 C28 110.9(12) . . ?
 C25 C24 C23 120.3(13) . . ?
 C25 C24 C28 128.6(12) . . ?
 C195 C196 C197 122.0(11) . . ?
 C187 C186 C185 110.7(10) . . ?
 C191 C186 C187 122.0(11) . . ?
 C191 C186 C185 127.3(10) . . ?
 C186 C187 C183 108.1(10) . . ?
 C186 C187 C188 121.6(13) . . ?
 C188 C187 C183 130.2(12) . . ?
 C113 C112 C111 119.0(12) . . ?
 C122 C117 C116 121.9(10) . . ?
 C122 C117 C118 117.6(10) . . ?
 C118 C117 C116 120.2(9) . . ?
 C100 C99 N8 120.5(10) . . ?
 C98 C99 N8 120.2(10) . . ?
 C98 C99 C100 119.2(11) . . ?
 C192 C185 C206 109.9(9) . . ?
 C192 C185 C186 109.3(9) . . ?
 C192 C185 C184 112.4(9) . . ?
 C186 C185 C206 110.6(9) . . ?
 C184 C185 C206 113.4(9) . . ?
 C184 C185 C186 100.9(9) . . ?
 C121 C122 C117 122.2(11) . . ?
 C93 C94 C86 121.5(9) . . ?
 C93 C94 C95 118.1(10) . . ?
 C95 C94 C86 120.4(10) . . ?
 C137 C136 C135 122.5(10) . . ?
 C85 C80 C78 108.7(10) . . ?
 C81 C80 C85 118.8(12) . . ?
 C81 C80 C78 132.5(11) . . ?
 C123 C124 C125 118.0(12) . . ?
 N3 C15 N4 123.5(11) . . ?
 N3 C15 C16 118.4(10) . . ?
 N4 C15 C16 118.1(10) . . ?
 N2 C8 C9 115.7(10) . . ?
 N4 C8 N2 124.2(10) . . ?
 N4 C8 C9 119.8(10) . . ?
 C139 C138 C141 121.7(10) . . ?
 C139 C138 C137 119.2(10) . . ?
 C137 C138 C141 119.1(10) . . ?
 C1 C6 C7 121.3(11) . . ?
 C1 C6 C5 118.1(11) . . ?
 C5 C6 C7 120.6(10) . . ?
 C14 C9 C8 118.5(11) . . ?
 C10 C9 C8 123.1(11) . . ?
 C10 C9 C14 118.2(11) . . ?
 C93 C97 S2 118.6(8) . . ?
 C96 C97 S2 119.5(9) . . ?
 C96 C97 C93 121.9(11) . . ?
 C113 C114 C116 121.4(10) . . ?
 C115 C114 C116 120.5(10) . . ?
 C115 C114 C113 118.1(10) . . ?
 C92 C91 C90 120.1(11) . . ?
 C78 C79 C86 112.0(10) . . ?
 C78 C79 C74 120.1(11) . . ?
 C74 C79 C86 127.4(10) . . ?
 C24 C23 C34 110.0(11) . . ?
 C22 C23 C24 120.3(12) . . ?
 C22 C23 C34 129.7(11) . . ?
 C79 C78 C80 110.1(11) . . ?
 C79 C78 C77 121.0(12) . . ?
 C77 C78 C80 128.9(11) . . ?
 C87 C86 C85 107.6(8) . . ?
 C94 C86 C85 110.5(9) . . ?
 C94 C86 C87 111.5(9) . . ?
 C94 C86 C79 114.7(9) . . ?
 C79 C86 C85 99.4(9) . . ?
 C79 C86 C87 112.4(9) . . ?
 C117 C118 N12 120.1(10) . . ?
 C117 C118 C119 120.3(11) . . ?
 C119 C118 N12 119.5(10) . . ?
 C132 C133 C134 118.6(12) . . ?
 C178 C177 C176 121.0(11) . . ?
 N11 C141 C138 117.7(10) . . ?
 N9 C141 N11 124.2(10) . . ?
 N9 C141 C138 118.2(10) . . ?
 C183 C184 C185 109.9(11) . . ?
 C183 C184 C179 121.7(11) . . ?
 C179 C184 C185 128.4(10) . . ?
 C23 C22 C20 124.0(11) . . ?
 C27 C22 C20 116.3(12) . . ?
 C27 C22 C23 119.8(12) . . ?
 C154 C02J C149 119.1(10) . . ?
 C154 C02J C150 118.6(11) . . ?
 C150 C02J C149 122.2(11) . . ?
 C18 C16 C15 119.9(10) . . ?
 C18 C16 C17 117.7(11) . . ?
 C17 C16 C15 122.4(10) . . ?
 C207 C208 C209 120.0(11) . . ?
 C76 C77 C78 118.9(11) . . ?
 C193 C194 C195 120.3(11) . . ?
 C36 C35 C34 120.0(10) . . ?
 C40 C35 C34 121.6(11) . . ?
 C40 C35 C36 117.8(11) . . ?
 C18 C19 C20 120.6(11) . . ?
 C33 C28 C24 106.2(10) . . ?
 C29 C28 C24 134.0(13) . . ?
 C29 C28 C33 119.7(13) . . ?
 C23 C34 C33 101.7(9) . . ?
 C23 C34 C49 109.3(10) . . ?
 C35 C34 C23 117.5(10) . . ?
 C35 C34 C33 110.1(10) . . ?
 C35 C34 C49 109.5(9) . . ?
 C49 C34 C33 108.1(9) . . ?
 C94 C93 N8 119.8(9) . . ?
 C97 C93 N8 121.0(10) . . ?
 C97 C93 C94 119.1(10) . . ?
 C105 C104 N12 123.1(10) . . ?
 C105 C104 C03X 118.8(11) . . ?
 C03X C104 N12 118.0(11) . . ?
 C72 C73 C68 121.1(11) . . ?
 C89 C88 C87 123.1(12) . . ?
 C184 C183 C187 110.1(11) . . ?
 C184 C183 C182 121.4(13) . . ?
 C182 C183 C187 128.5(11) . . ?
 C120 C121 C122 119.6(11) . . ?
 C112 C113 C114 122.1(11) . . ?
 C175 C176 C177 117.4(11) . . ?
 C175 C176 C179 123.1(11) . . ?
 C177 C176 C179 119.4(10) . . ?
 C04F C95 C94 121.2(11) . . ?
 C66 C61 C60 121.2(11) . . ?
 C66 C61 C62 118.9(11) . . ?
 C62 C61 C60 119.8(11) . . ?
 C69 C70 C71 123.0(11) . . ?
 N10 C149 C02J 116.4(10) . . ?
 N11 C149 N10 125.7(10) . . ?
 N11 C149 C02J 117.9(10) . . ?
 C97 C96 C04F 120.1(11) . . ?
 C6 C1 C2 121.6(12) . . ?
 C140 C139 C138 121.0(10) . . ?
 C11 C12 C13 118.0(12) . . ?
 C40 N1 C48 116.2(11) . . ?
 C40 N1 C41 124.7(12) . . ?
 C48 N1 C41 115.6(12) . . ?
 C148 C143 C142 120.0(11) . . ?
 C144 C143 C142 121.3(11) . . ?
 C144 C143 C148 118.7(11) . . ?
 C174 C173 C178 118.5(11) . . ?
 C174 C173 C166 121.2(10) . . ?
 C178 C173 C166 120.1(10) . . ?
 C5 C4 C3 120.7(12) . . ?
 C181 C180 C179 120.4(12) . . ?
 C10 C11 C12 122.0(12) . . ?
 C76 C75 C74 122.9(12) . . ?
 C114 C115 N12 119.9(9) . . ?
 C114 C115 C110 119.7(10) . . ?
 C110 C115 N12 120.4(10) . . ?
 C70 C71 C72 115.7(11) . . ?
 C70 C71 C74 125.0(11) . . ?
 C72 C71 C74 119.0(10) . . ?
 C199 C198 N16 121.5(10) . . ?
 C203 C198 N16 119.4(11) . . ?
 C203 C198 C199 119.1(11) . . ?
 C111 C110 S3 120.0(8) . . ?
 C111 C110 C115 122.0(11) . . ?
 C115 C110 S3 117.9(9) . . ?
 C89 C90 C91 120.7(11) . . ?
 C171 C170 C169 126.5(16) . . ?
 C181 C182 C183 118.0(13) . . ?
 N6 C60 C61 117.2(10) . . ?
 N7 C60 N6 126.0(11) . . ?
 N7 C60 C61 116.8(11) . . ?
 C152 C151 C150 121.9(13) . . ?
 C106 C105 C104 120.3(11) . . ?
 C184 C179 C176 126.1(11) . . ?
 C184 C179 C180 115.7(11) . . ?
 C180 C179 C176 118.2(11) . . ?
 C177 C178 C173 120.0(11) . . ?
 N15 C03R C167 120.0(12) . . ?
 N14 C03R N15 124.3(12) . . ?
 N14 C03R C167 115.7(12) . . ?
 C208 C207 C206 119.8(10) . . ?
 C99 C100 C101 119.4(11) . . ?
 C02J C154 C153 118.8(11) . . ?
 C88 C89 C90 118.0(11) . . ?
 C28 C33 C34 110.6(11) . . ?
 C32 C33 C28 120.3(11) . . ?
 C32 C33 C34 129.0(11) . . ?
 C104 C03X S3 119.0(9) . . ?
 C108 C03X S3 120.5(10) . . ?
 C108 C03X C104 120.4(12) . . ?
 C33 C32 C31 116.8(12) . . ?
 C4 C5 C6 120.9(12) . . ?
 C182 C181 C180 122.8(13) . . ?
 C9 C14 C13 119.7(12) . . ?
 C37 C36 C35 121.4(12) . . ?
 C70 C69 C68 121.2(12) . . ?
 C73 C72 C71 120.6(11) . . ?
 C28 C29 C30 120.5(13) . . ?
 C99 C98 S2 120.2(9) . . ?
 C99 C98 C103 119.4(12) . . ?
 C103 C98 S2 120.4(10) . . ?
 C11 C10 C9 121.3(12) . . ?
 C186 C191 C190 117.7(12) . . ?
 C79 C74 C71 124.8(11) . . ?
 C75 C74 C79 116.9(11) . . ?
 C75 C74 C71 118.3(11) . . ?
 C126 C125 C124 118.2(13) . . ?
 C189 C190 C191 118.5(13) . . ?
 C82 C81 C80 119.7(12) . . ?
 C48 C49 C34 120.6(11) . . ?
 C48 C49 C50 119.0(12) . . ?
 C50 C49 C34 120.4(11) . . ?
 C20 C21 C17 120.3(11) . . ?
 C96 C04F C95 119.4(11) . . ?
 N13 C166 C173 115.8(10) . . ?
 N15 C166 N13 124.2(11) . . ?
 N15 C166 C173 119.9(10) . . ?
 C19 C18 C16 121.1(11) . . ?
 C196 C195 C194 118.7(11) . . ?
 C147 C146 C145 121.1(12) . . ?
 C77 C76 C75 120.0(12) . . ?
 C152 C153 C154 121.7(13) . . ?
 C21 C17 C16 120.6(11) . . ?
 C121 C120 C119 120.2(11) . . ?
 C58 C54 C59 122.4(12) . . ?
 C55 C54 C59 116.2(12) . . ?
 C55 C54 C58 121.2(13) . . ?
 C200 C199 C198 119.3(12) . . ?
 C151 C150 C02J 120.6(13) . . ?
 C30 C31 C32 123.3(14) . . ?
 C136 C137 C138 118.5(10) . . ?
 C63 C64 C65 120.5(13) . . ?
 C85 C84 C83 118.4(12) . . ?
 C2 C3 C4 119.4(11) . . ?
 C188 C189 C190 123.6(12) . . ?
 C125 C126 C127 126.0(12) . . ?
 N13 C165 C164 118.6(13) . . ?
 N14 C165 N13 123.0(12) . . ?
 N14 C165 C164 118.4(13) . . ?
 C24 C25 C26 118.8(13) . . ?
 C27 C26 C25 119.0(13) . . ?
 C61 C66 C65 119.0(12) . . ?
 C153 C152 C151 118.1(12) . . ?
 C82 C83 C84 120.1(12) . . ?
 C120 C119 C118 120.0(11) . . ?
 C105 C106 C107 121.8(13) . . ?
 C131 C132 C133 121.2(12) . . ?
 C3 C2 C1 119.3(12) . . ?
 C22 C27 C26 121.6(14) . . ?
 C37 C38 C39 119.6(12) . . ?
 C198 C203 S4 121.1(10) . . ?
 C198 C203 C202 118.0(12) . . ?
 C202 C203 S4 120.9(10) . . ?
 C73 C68 C67 121.3(10) . . ?
 C69 C68 C67 120.3(10) . . ?
 C69 C68 C73 118.4(11) . . ?
 C51 C52 C47 121.5(13) . . ?
 C31 C30 C29 119.3(13) . . ?
 C101 C102 C103 120.5(13) . . ?
 C81 C82 C83 120.6(11) . . ?
 C202 C201 C200 119.7(14) . . ?
 C64 C65 C66 119.9(12) . . ?
 C199 C200 C201 120.4(13) . . ?
 C126 C127 C128 114.5(12) . . ?
 C64 C63 C62 120.8(13) . . ?
 C102 C101 C100 120.1(13) . . ?
 C144 C145 C146 118.5(13) . . ?
 C189 C188 C187 116.4(13) . . ?
 C56 C57 C58 121.1(16) . . ?
 C52 C51 C50 118.4(15) . . ?
 C38 C37 C36 120.8(13) . . ?
 C12 C13 C14 120.6(13) . . ?
 C106 C107 C108 118.9(13) . . ?
 C61 C62 C63 120.7(13) . . ?
 C102 C103 C98 121.0(13) . . ?
 C143 C148 C147 121.3(13) . . ?
 C146 C147 C148 119.4(13) . . ?
 C35 C40 N1 120.9(12) . . ?
 C35 C40 C39 120.3(12) . . ?
 N1 C40 C39 118.7(12) . . ?
 C52 C47 S1 121.0(11) . . ?
 C48 C47 S1 120.9(12) . . ?
 C48 C47 C52 118.1(14) . . ?
 C170 C171 C172 116.4(15) . . ?
 C57 C58 C54 120.6(14) . . ?
 C143 C144 C145 120.9(13) . . ?
 C57 C56 C06B 119.6(15) . . ?
 C49 C48 N1 119.8(11) . . ?
 C49 C48 C47 122.1(13) . . ?
 C47 C48 N1 117.8(12) . . ?
 C42 C43 C44 122.4(17) . . ?
 C172 C167 C03R 120.8(13) . . ?
 C172 C167 C168 121.8(15) . . ?
 C168 C167 C03R 117.4(14) . . ?
 C49 C50 C51 120.9(15) . . ?
 C41 C46 S1 118.6(12) . . ?
 C41 C46 C45 116.8(16) . . ?
 C45 C46 S1 124.1(13) . . ?
 C38 C39 C40 120.0(13) . . ?
 C41 C42 C43 117.9(17) . . ?
 C56 C06B C55 121.6(16) . . ?
 C159 C157 C158 120.6(19) . . ?
 C46 C41 N1 117.8(14) . . ?
 C42 C41 N1 121.2(14) . . ?
 C42 C41 C46 121.0(15) . . ?
 C03X C108 C107 119.5(12) . . ?
 C201 C202 C203 123.2(14) . . ?
 C45 C44 C43 117.5(18) . . ?
 C54 C55 C06B 115.7(15) . . ?
 C164 C158 C157 122.2(16) . . ?
 C167 C172 C171 119.2(14) . . ?
 C158 C164 C165 122.6(14) . . ?
 C158 C164 C162 112(2) . . ?
 C158 C164 C163 119.3(17) . . ?
 C162 C164 C165 119.9(19) . . ?
 C163 C164 C165 115.5(18) . . ?
 C167 C168 C169 119.6(17) . . ?
 Cl3 C155 Cl1 116.1(11) . . ?
 Cl3 C155 Cl2 114.2(12) . . ?
 Cl1 C155 Cl2 115.4(11) . . ?
 C170 C169 C168 116.4(17) . . ?
 C44 C45 C46 124.4(18) . . ?
 C157 C159 C161 119(2) . . ?
 C157 C159 C160 120(2) . . ?
 Cl8 C156 Cl6 119.6(10) . . ?
 Cl8 C156 Cl4 118.5(10) . . ?
 Cl8 C156 Cl5 121.1(14) . . ?
 Cl8 C156 Cl7 142.2(13) . . ?
 Cl6 C156 Cl4 117.0(11) . . ?
 Cl7 C156 Cl5 95.2(14) . . ?
 C159 C161 C162 115(3) . . ?
 C164 C162 C161 121(3) . . ?
 C160 C163 C164 115(2) . . ?
 C163 C160 C159 118(2) . . ?

loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
 0 1 0 1.255
 0 -1 1 1.516
 0 0 1 0.871
 0 1 1 1.540
 0 0 2 1.743
 0 -3 3 4.553
 -2 -1 3 4.957
 0 1 3 2.920
 -2 0 4 5.690
 0 0 6 5.235

_platon_squeeze_details
;
TITL 0802sfst2_0m_a.res in P1
CELL   10.9982   16.8852   23.7510     88.08     79.74     73.89
SPGR P1
# Solvent Accessible Volume =       381
# Electrons Found in S.A.V. =       130
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.972 0.784 0.375 !      18.37 eA-3
C102 0.516 0.326 0.988 !      14.89 eA-3
C103 0.998 0.824 0.487 !      12.99 eA-3
C104 0.092 0.780 0.474 !      10.20 eA-3
C105 0.512 0.261 0.877 !      10.19 eA-3
C106 0.107 0.620 0.420 !       9.12 eA-3
C107 0.754 0.235 0.915 !       8.82 eA-3
C108 0.235 0.715 0.430 !       6.03 eA-3
C109 0.028 0.735 0.437 !       4.47 eA-3
C110 0.579 0.237 0.941 !       3.20 eA-3
Q111 0.501 0.349 0.859 !       2.67 eA-3
C112 0.576 0.298 0.909 !       2.46 eA-3
Q113 0.641 0.312 0.866 !       2.20 eA-3
C114 0.483 0.246 0.937 !       2.06 eA-3
Q115 0.262 0.778 0.331 !       1.77 eA-3
Q116 0.168 0.564 0.458 !       1.72 eA-3
C117 0.077 0.704 0.399 !       1.71 eA-3
Q118 0.362 0.786 0.050 !       1.66 eA-3
C119 0.500 0.288 0.950 !       1.65 eA-3
Q120 0.233 0.783 0.388 !       1.61 eA-3
C121 0.487 0.264 0.984 !       1.60 eA-3
Q122 0.044 0.816 0.373 !       1.60 eA-3
Q123 0.622 0.344 0.873 !       1.58 eA-3
C124 0.028 0.782 0.414 !       1.53 eA-3
C125 0.517 0.300 0.912 !       1.53 eA-3
C126 0.658 0.281 0.905 !       1.53 eA-3
Q127 0.048 0.720 0.503 !       1.52 eA-3
Q128 0.714 0.334 0.841 !       1.50 eA-3
Q129 0.345 0.730 0.164 !       1.49 eA-3
Q130 0.737 0.245 0.960 !       1.45 eA-3
Q131 0.073 0.789 0.425 !       1.43 eA-3
Q132 0.392 0.380 0.952 !       1.42 eA-3
C133 0.590 0.339-0.003 !       1.41 eA-3
Q134 0.078 0.765 0.261 !       1.38 eA-3
Q135 0.063 0.719 0.247 !       1.38 eA-3
Q136 0.794 0.334 0.858 !       1.37 eA-3
Q137 0.094 0.848 0.450 !       1.35 eA-3
Q138 0.626 0.356 0.910 !       1.32 eA-3
Q139 0.406 0.706 0.384 !       1.31 eA-3
Q140 0.830 0.235 0.654 !       1.30 eA-3
C141 0.635 0.280 0.968 !       1.27 eA-3
Q142 0.612 1.002 0.913 !       1.27 eA-3
Q143 0.669 0.235 0.974 !       1.27 eA-3
Q144 0.873 0.857 0.508 !       1.23 eA-3
Q145 0.785 0.285 0.842 !       1.23 eA-3
Q146 0.325 0.688 0.422 !       1.23 eA-3
Q147 0.503 0.154 0.894 !       1.22 eA-3
Q148 0.094 0.638 0.371 !       1.21 eA-3
Q149 0.877 0.687 0.374 !       1.19 eA-3
Q150 0.593 0.411 0.001 !       1.19 eA-3
Q151 0.032 0.817 0.442 !       1.18 eA-3
Q152 0.403 0.203 0.901 !       1.18 eA-3
C153 0.862 0.216 0.901 !       1.18 eA-3
Q154 0.830 0.266 0.948 !       1.15 eA-3
Q155 0.207 0.423 0.393 !       1.14 eA-3
Q156 0.217 0.626 0.393 !       1.14 eA-3
Q157 0.160 0.526 0.425 !       1.14 eA-3
Q158 0.482 0.329 0.824 !       1.11 eA-3
Q159 0.127 0.796 0.394 !       1.10 eA-3
Q160 0.375 0.654 0.378 !       1.09 eA-3
Q161 0.084 0.582 0.447 !       1.08 eA-3
Q162 0.294 0.795 0.415 !       1.07 eA-3
Q163 1.000 0.612 0.432 !       1.06 eA-3
Q164 0.426 0.142 0.886 !       1.06 eA-3
C165 0.090 0.790 0.524 !       1.05 eA-3
Q166 0.748 0.188 0.871 !       1.04 eA-3
Q167 0.159 0.583 0.372 !       1.04 eA-3
Q168 1.002 0.181 0.363 !       1.03 eA-3
Q169 0.584 0.184 0.819 !       1.03 eA-3
Q170 0.610 0.202 0.857 !       1.03 eA-3
Q171 0.624 0.298 0.807 !       1.02 eA-3
Q172 0.040 0.870 0.483 !       1.02 eA-3
Q173 0.559 0.273 0.830 !       1.01 eA-3
Q174 0.173 0.816 0.315 !       1.01 eA-3
C175 0.592 0.312 0.022 !       1.00 eA-3
Q176 0.939 0.818 0.423 !       1.00 eA-3
C177 0.576 0.265 0.025 !       1.00 eA-3
Q178 0.155 0.483 0.402 !       1.00 eA-3
C179 0.942 0.721 0.380 !       0.98 eA-3
Q180 0.941 0.672 0.420 !       0.98 eA-3
Q181 0.380 0.246 0.002 !       0.97 eA-3
Q182 0.236 0.863 0.424 !       0.97 eA-3
Q183 0.483 0.215 0.971 !       0.96 eA-3
Q184 0.608 0.248 0.055 !       0.96 eA-3
Q185 0.421 0.654 0.388 !       0.96 eA-3
Q186 0.328 0.739 0.354 !       0.95 eA-3
Q187 0.330 0.244 0.864 !       0.95 eA-3
Q188 0.407 0.263 0.274 !       0.94 eA-3
Q189 0.089 0.170 0.516 !       0.94 eA-3
Q190 0.981 0.876 0.375 !       0.93 eA-3
Q191 0.312 0.784 0.450 !       0.93 eA-3
Q192 0.657 0.415 0.906 !       0.93 eA-3
Q193 0.756 0.317 0.991 !       0.92 eA-3
Q194 0.159 0.708 0.220 !       0.92 eA-3
Q195 0.834 0.241 0.866 !       0.92 eA-3
Q196 0.781 0.916 0.799 !       0.91 eA-3
Q197 0.829 0.139 0.050 !       0.90 eA-3
Q198 0.270 0.828 0.473 !       0.90 eA-3
Q199 0.076 0.857 0.506 !       0.89 eA-3
;
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 0.114 0.744 0.407 188 68 ' '
 2 0.615 0.267 0.916 154 60 ' '
 3 0.650 0.334 0.118 7 1 ' '
 4 0.777 0.868 0.809 19 0 ' '
 5 0.939 0.191 0.385 13 1 ' '

_platon_squeeze_void_probe_radius  1.20

_olex2_submission_special_instructions  'No special instructions were received'
