data_mo_191127b_0m 
_audit_creation_date               2020-01-14 
_audit_creation_method 
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
; 
_shelx_SHELXL_version_number       '2014/7' 
_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           'C174 H120 N24 O18, 6(C H Cl3)' 
_chemical_formula_sum              'C180 H126 Cl18 N24 O18' 
_chemical_formula_weight           3551.14 
_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' 0.0033 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' 
 'O' 'O' 0.0106 0.0060 '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        'orthorhombic' 
_space_group_IT_number             19 
_space_group_name_H-M_alt          'P 21 21 21' 
_space_group_name_Hall             'P 2ac 2ab' 
loop_ 
  _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                     20.2221(18) 
_cell_length_b                     29.288(3) 
_cell_length_c                     40.606(4) 
_cell_angle_alpha                  90 
_cell_angle_beta                   90 
_cell_angle_gamma                  90 
_cell_volume                       24049(4) 
_cell_formula_units_Z              4 
_cell_measurement_reflns_used      9668 
_cell_measurement_temperature      150(2) 
_cell_measurement_theta_max        22.48 
_cell_measurement_theta_min        2.19 
_shelx_estimated_absorpt_T_max     0.951 
_shelx_estimated_absorpt_T_min     0.927 
_exptl_absorpt_coefficient_mu      0.256 
_exptl_absorpt_correction_T_max    0.7450 
_exptl_absorpt_correction_T_min    0.5890 
_exptl_absorpt_correction_type     multi-scan 
_exptl_absorpt_process_details     'SADABS-2008/1 (Bruker,2008)' 
_exptl_absorpt_special_details     ? 
_exptl_crystal_colour              colourless 
_exptl_crystal_colour_primary      colourless 
_exptl_crystal_density_diffrn      0.981 
_exptl_crystal_density_meas        . 
_exptl_crystal_density_method      ? 
_exptl_crystal_description         block 
_exptl_crystal_F_000               7296 
_exptl_crystal_size_max            0.3 
_exptl_crystal_size_mid            0.2 
_exptl_crystal_size_min            0.2 
_exptl_transmission_factor_max     ? 
_exptl_transmission_factor_min     ? 
_diffrn_reflns_av_R_equivalents    0.0726 
_diffrn_reflns_av_unetI/netI       0.0759 
_diffrn_reflns_Laue_measured_fraction_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max  0.999 
_diffrn_reflns_limit_h_max         22 
_diffrn_reflns_limit_h_min         -21 
_diffrn_reflns_limit_k_max         32 
_diffrn_reflns_limit_k_min         -23 
_diffrn_reflns_limit_l_max         45 
_diffrn_reflns_limit_l_min         -44 
_diffrn_reflns_number              116327 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_diffrn_reflns_point_group_measured_fraction_max  0.999 
_diffrn_reflns_theta_full          23.265 
_diffrn_reflns_theta_max           23.265 
_diffrn_reflns_theta_min           0.857 
_diffrn_ambient_temperature        150(2) 
_diffrn_detector_area_resol_mean   ? 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_measured_fraction_theta_max  0.999 
_diffrn_measurement_device_type    'Bruker APEX-II CCD' 
_diffrn_measurement_method         'φ and ω scans' 
_diffrn_radiation_monochromator    'graphite' 
_diffrn_radiation_type             MoK\a 
_diffrn_radiation_wavelength       0.71073 
_diffrn_source                     ? 
_diffrn_standards_number           0 
_reflns_Friedel_coverage           0.866 
_reflns_Friedel_fraction_full      0.999 
_reflns_Friedel_fraction_max       0.999 
_reflns_number_gt                  21289 
_reflns_number_total               34559 
_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 v8.34A (Bruker, 2013)' 
_computing_data_collection         'Bruker APEX2' 
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)' 
_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      'XS (Sheldrick, 2008)' 
_refine_diff_density_max           0.475 
_refine_diff_density_min           -0.358 
_refine_diff_density_rms           0.063 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 7316 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack     0.13(2) 
_refine_ls_extinction_coef         . 
_refine_ls_extinction_method       none 
_refine_ls_goodness_of_fit_ref     1.021 
_refine_ls_hydrogen_treatment      constr 
_refine_ls_matrix_type             full 
_refine_ls_number_parameters       2161 
_refine_ls_number_reflns           34559 
_refine_ls_number_restraints       166 
_refine_ls_R_factor_all            0.1303 
_refine_ls_R_factor_gt             0.0826 
_refine_ls_restrained_S_all        1.042 
_refine_ls_shift/su_max            0.003 
_refine_ls_shift/su_mean           0.000 
_refine_ls_structure_factor_coef   Fsqd 
_refine_ls_weighting_details 
 'w=1/[σ²(Fo²)+(0.1743P)²+2.0416P] where P=(Fo²+2Fc²)/3' 
_refine_ls_weighting_scheme        calc 
_refine_ls_wR_factor_gt            0.2285 
_refine_ls_wR_factor_ref           0.2700 
_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 
 C30-C29 
 1.51 with sigma of 0.01 
 Cl18-C6S = Cl16-C6S = Cl17-C6S 
 1.72 with sigma of 0.01 
 Cl13-Cl14 = Cl13-Cl15 = Cl14-Cl15 
 2.94 with sigma of 0.02 
 Cl1-Cl2 = Cl1-Cl3 = Cl2-Cl3 
 2.94 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl1) 
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl13) \\sim Ueq, Uanis(Cl15) \\sim Ueq, 
Uanis(Cl14) \\sim Ueq, Uanis(Cl8) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(C2S) 
\\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq, 
Uanis(Cl10) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(Cl12) \\sim Ueq, Uanis(C3) 
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C31) \\sim Ueq: 
with sigma of 0.01 and sigma for terminal atoms of 0.02 
Uanis(C5S) \\sim Ueq, Uanis(C6S) \\sim Ueq, Uanis(Cl16) \\sim Ueq, Uanis(Cl18) 
\\sim Ueq, Uanis(Cl17) \\sim Ueq: with sigma of 0.01 and sigma for terminal 
atoms of 0.02 
4.a Ternary CH refined with riding coordinates: 
 C58(H58), C53(H53), C6(H6), C27(H27), C1(H1), C32(H32), C4S(H4S), C3S(H3S), 
 C5S(H5S), C6S(H6S), C2S(H2S), C1S(H1S) 
4.b Secondary CH2 refined with riding coordinates: 
 C57(H57A,H57B), C54(H54A,H54B), C2(H2A,H2B), C55(H55A,H55B), C56(H56A,H56B), 
 C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B), C28(H28A,H28B), C31(H31A,H31B), 
 C29(H29A,H29B), C30(H30A,H30B) 
4.c Aromatic/amide H refined with riding coordinates: 
 C114(H114), C112(H112), C138(H138), C90(H90), C134(H134), C86(H86), 
 C108(H108), C173(H173), C88(H88), C110(H110), C131(H131), C66(H66), C105(H105), 
  C120(H120), C132(H132), C136(H136), C146(H146), C107(H107), C104(H104), 
 C140(H140), C143(H143), C150(H150), C174(H174), C117(H117), C125(H125), 
 C96(H96), C170(H170), C144(H144), C129(H129), C126(H126), C147(H147), 
 C168(H168), C171(H171), C84(H84), C119(H119), C122(H122), C128(H128), 
 C123(H123), C162(H162), C141(H141), C36(H36), C13(H13), C72(H72), C71(H71), 
 C149(H149), C160(H160), C83(H83), C116(H116), C164(H164), C165(H165), C12(H12), 
  C156(H156), C68(H68), C65(H65), C7(H7), C35(H35), C95(H95), C61(H61), 
 C59(H59), C102(H102), C14(H14), C19(H19), C69(H69), C167(H167), C80(H80), 
 C158(H158), C43(H43), C62(H62), C81(H81), C101(H101), C92(H92), C17(H17), 
 C33(H33), C20(H20), C93(H93), C42(H42), C38(H38), C153(H153), C155(H155), 
 C152(H152), C64(H64), C99(H99), C40(H40), C16(H16), C46(H46), C10(H10), 
 C98(H98), C9(H9), C39(H39), C45(H45) 
; 
_atom_sites_solution_hydrogens     geom 
_atom_sites_solution_primary       direct 
_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 
 O17 O 0.1831(3) 0.4557(2) 0.36630(13) 0.0591(17) Uani 1 1 d . . . . . 
 O15 O 0.3573(3) 0.2648(2) 0.52100(13) 0.0580(16) Uani 1 1 d . . . . . 
 O5 O 0.0000(3) 0.72765(19) 0.57476(16) 0.0603(17) Uani 1 1 d . . . . . 
 O11 O -0.1942(3) 0.3324(2) 0.59106(15) 0.0641(18) Uani 1 1 d . . . . . 
 O16 O 0.2902(3) 0.3775(2) 0.45078(13) 0.0617(17) Uani 1 1 d . . . . . 
 O7 O -0.1590(3) 0.2914(2) 0.78634(14) 0.0669(18) Uani 1 1 d . . . . . 
 N6 N -0.0627(4) 0.7841(2) 0.59593(18) 0.0547(19) Uani 1 1 d . . . . . 
 O12 O -0.2842(4) 0.3117(2) 0.48965(15) 0.0666(18) Uani 1 1 d . . . . . 
 N21 N 0.3508(4) 0.3189(2) 0.43033(16) 0.0493(18) Uani 1 1 d . . . . . 
 O9 O 0.0316(4) 0.3628(2) 0.76412(13) 0.0694(19) Uani 1 1 d . . . . . 
 O14 O 0.2034(4) 0.4980(2) 0.25984(14) 0.072(2) Uani 1 1 d . . . . . 
 O1 O 0.3480(3) 0.7980(2) 0.64601(18) 0.076(2) Uani 1 1 d . . . . . 
 O18 O 0.0405(3) 0.5572(2) 0.31889(14) 0.0626(18) Uani 1 1 d . . . . . 
 O3 O 0.1783(3) 0.69840(19) 0.62808(16) 0.0616(17) Uani 1 1 d . . . . . 
 N13 N -0.1417(4) 0.3136(2) 0.73178(16) 0.0518(18) Uani 1 1 d . . . . . 
 N19 N 0.3806(4) 0.2585(2) 0.46720(16) 0.0474(17) Uani 1 1 d . . . . . 
 N20 N 0.3230(4) 0.3236(2) 0.48731(14) 0.0469(18) Uani 1 1 d . . . . . 
 C139 C 0.0758(4) 0.4784(3) 0.45498(18) 0.0405(19) Uani 1 1 d . . . . . 
 N18 N 0.4348(4) 0.3587(3) 0.22009(16) 0.057(2) Uani 1 1 d . . . . . 
 O13 O 0.4115(3) 0.2570(2) 0.41497(15) 0.0647(18) Uani 1 1 d . . . . . 
 N14 N -0.2595(3) 0.2717(2) 0.58317(17) 0.0476(17) Uani 1 1 d . . . . . 
 O10 O -0.1154(3) 0.3380(2) 0.68041(14) 0.0647(18) Uani 1 1 d . . . . . 
 N7 N -0.1129(4) 0.7191(2) 0.57130(18) 0.0539(19) Uani 1 1 d . . . . . 
 O4 O -0.1335(4) 0.8360(2) 0.62003(16) 0.0667(18) Uani 1 1 d . . . . . 
 C67 C 0.3746(4) 0.4231(3) 0.24122(18) 0.046(2) Uani 1 1 d . . . . . 
 Cl18 Cl 0.5683(3) 0.21210(18) 0.44536(16) 0.171(2) Uani 1 1 d D U . . . 
 C73 C 0.3807(5) 0.2801(3) 0.4377(2) 0.051(2) Uani 1 1 d . . . . . 
 N16 N -0.2997(4) 0.2584(2) 0.52887(17) 0.058(2) Uani 1 1 d . . . . . 
 C111 C 0.1478(4) 0.4486(3) 0.55982(18) 0.047(2) Uani 1 1 d . . . . . 
 C74 C 0.3532(5) 0.2830(3) 0.49024(19) 0.052(2) Uani 1 1 d . . . . . 
 O8 O -0.3221(4) 0.2088(2) 0.56871(15) 0.0730(19) Uani 1 1 d . . . . . 
 N4 N 0.2852(5) 0.6706(2) 0.63560(18) 0.057(2) Uani 1 1 d . . . . . 
 N11 N -0.0661(5) 0.3291(3) 0.77539(18) 0.064(2) Uani 1 1 d . . . . . 
 C113 C 0.0664(4) 0.4411(3) 0.60403(17) 0.042(2) Uani 1 1 d . . . . . 
 C133 C 0.0027(4) 0.5471(3) 0.52372(17) 0.0375(19) Uani 1 1 d . . . . . 
 C130 C 0.0027(4) 0.5944(3) 0.53692(19) 0.0421(19) Uani 1 1 d . . . . . 
 O2 O 0.3937(3) 0.6495(2) 0.64220(15) 0.0608(16) Uani 1 1 d . . . . . 
 O6 O -0.2263(4) 0.7152(2) 0.56933(16) 0.074(2) Uani 1 1 d . . . . . 
 C77 C 0.1620(5) 0.4804(3) 0.34140(18) 0.045(2) Uani 1 1 d . . . . . 
 N15 N -0.2371(4) 0.3255(2) 0.53921(16) 0.0487(18) Uani 1 1 d . . . . . 
 C78 C 0.0918(5) 0.5289(3) 0.3187(2) 0.053(2) Uani 1 1 d . . . . . 
 C25 C -0.0620(6) 0.7443(4) 0.5803(2) 0.065(3) Uani 1 1 d . . . . . 
 C145 C -0.0792(4) 0.4334(3) 0.54431(18) 0.049(2) Uani 1 1 d . . . . . 
 N23 N 0.1090(4) 0.5056(3) 0.34471(18) 0.059(2) Uani 1 1 d . . . . . 
 N12 N -0.0384(4) 0.3507(3) 0.72159(15) 0.055(2) Uani 1 1 d . . . . . 
 N3 N 0.3711(4) 0.7258(3) 0.64428(18) 0.061(2) Uani 1 1 d . . . . . 
 C161 C -0.1862(5) 0.4889(3) 0.4653(2) 0.055(2) Uani 1 1 d . . . . . 
 C115 C 0.1833(4) 0.4295(3) 0.53131(18) 0.042(2) Uani 1 1 d . . . . . 
 N22 N 0.1968(4) 0.4736(2) 0.31357(17) 0.0540(19) Uani 1 1 d . . . . . 
 C127 C 0.0005(5) 0.6839(4) 0.5625(2) 0.061(3) Uani 1 1 d . . . . . 
 C114 C 0.0772(5) 0.4855(3) 0.61192(19) 0.049(2) Uani 1 1 d . . . . . 
 H114 H 0.0519 0.4987 0.6292 0.058 Uiso 1 1 calc R . . . . 
 C112 C 0.1024(4) 0.4229(3) 0.5778(2) 0.050(2) Uani 1 1 d . . . . . 
 H112 H 0.0956 0.3919 0.5719 0.060 Uiso 1 1 calc R . . . . 
 C75 C 0.3210(5) 0.3376(3) 0.4576(2) 0.061(3) Uani 1 1 d . . . . . 
 C109 C 0.1244(5) 0.5133(3) 0.59552(18) 0.049(2) Uani 1 1 d . . . . . 
 C106 C 0.1385(4) 0.5613(3) 0.60405(19) 0.049(2) Uani 1 1 d . . . . . 
 C100 C 0.0769(5) 0.3772(4) 0.7402(2) 0.058(3) Uani 1 1 d . . . . . 
 C138 C -0.0364(4) 0.5144(3) 0.53864(19) 0.047(2) Uani 1 1 d . . . . . 
 H138 H -0.0621 0.5229 0.5572 0.057 Uiso 1 1 calc R . . . . 
 C90 C 0.2383(4) 0.4590(3) 0.66421(19) 0.047(2) Uani 1 1 d . . . . . 
 H90 H 0.2244 0.4817 0.6794 0.057 Uiso 1 1 calc R . . . . 
 C52 C -0.2742(5) 0.2974(4) 0.5213(2) 0.066(3) Uani 1 1 d . . . . . 
 C85 C 0.2865(4) 0.4692(3) 0.63981(19) 0.053(2) Uani 1 1 d . . . . . 
 C134 C 0.0377(5) 0.5349(3) 0.4967(2) 0.052(2) Uani 1 1 d . . . . . 
 H134 H 0.0629 0.5576 0.4857 0.062 Uiso 1 1 calc R . . . . 
 N24 N 0.1237(4) 0.5286(3) 0.28804(18) 0.069(2) Uani 1 1 d . . . . . 
 C23 C 0.2445(4) 0.7057(3) 0.6335(2) 0.052(2) Uani 1 1 d . . . . . 
 C142 C 0.1460(5) 0.4620(3) 0.39656(19) 0.044(2) Uani 1 1 d . . . . . 
 C137 C -0.0396(4) 0.4692(3) 0.52766(18) 0.042(2) Uani 1 1 d . . . . . 
 N1 N 0.2166(5) 0.9970(3) 0.6262(2) 0.068(2) Uani 1 1 d . . . . . 
 C86 C 0.3052(5) 0.4371(3) 0.61753(19) 0.052(2) Uani 1 1 d . . . . . 
 H86 H 0.3362 0.4449 0.6009 0.062 Uiso 1 1 calc R . . . . 
 C157 C -0.1741(4) 0.5687(3) 0.4825(2) 0.052(2) Uani 1 1 d . . . . . 
 C108 C 0.1473(5) 0.6202(3) 0.6453(2) 0.054(2) Uani 1 1 d . . . . . 
 H108 H 0.1451 0.6305 0.6675 0.065 Uiso 1 1 calc R . . . . 
 C51 C -0.2323(5) 0.3098(3) 0.5721(2) 0.052(2) Uani 1 1 d . . . . . 
 C118 C 0.2544(5) 0.3959(3) 0.4781(2) 0.056(3) Uani 1 1 d . . . . . 
 C173 C -0.3026(7) 0.3923(3) 0.4873(2) 0.073(3) Uani 1 1 d . . . . . 
 H173 H -0.3470 0.3880 0.4943 0.088 Uiso 1 1 calc R . . . . 
 C88 C 0.2360(5) 0.3816(3) 0.6430(2) 0.052(2) Uani 1 1 d . . . . . 
 H88 H 0.2216 0.3509 0.6451 0.062 Uiso 1 1 calc R . . . . 
 C110 C 0.1578(4) 0.4933(3) 0.56958(19) 0.046(2) Uani 1 1 d . . . . . 
 H110 H 0.1892 0.5112 0.5579 0.055 Uiso 1 1 calc R . . . . 
 C131 C -0.0062(5) 0.6025(3) 0.57058(19) 0.052(2) Uani 1 1 d . . . . . 
 H131 H -0.0125 0.5777 0.5853 0.062 Uiso 1 1 calc R . . . . 
 N8 N -0.1807(4) 0.7758(3) 0.5960(2) 0.064(2) Uani 1 1 d . . . . . 
 C58 C 0.4976(5) 0.3361(4) 0.21287(19) 0.064(3) Uani 1 1 d . . . . . 
 H58 H 0.5345 0.3547 0.2224 0.077 Uiso 1 1 calc R . . . . 
 C148 C -0.1532(5) 0.3687(3) 0.57633(19) 0.051(2) Uani 1 1 d . . . . . 
 C66 C 0.4361(5) 0.3995(3) 0.2328(2) 0.054(2) Uani 1 1 d . . . . . 
 H66 H 0.4774 0.4140 0.2367 0.065 Uiso 1 1 calc R . . . . 
 C135 C 0.0384(4) 0.4905(3) 0.48445(18) 0.041(2) Uani 1 1 d . . . . . 
 C105 C 0.1511(5) 0.5935(3) 0.5807(2) 0.055(2) Uani 1 1 d . . . . . 
 H105 H 0.1497 0.5849 0.5582 0.066 Uiso 1 1 calc R . . . . 
 C120 C 0.1548(5) 0.3994(3) 0.5098(2) 0.054(2) Uani 1 1 d . . . . . 
 H120 H 0.1101 0.3906 0.5134 0.065 Uiso 1 1 calc R . . . . 
 C132 C -0.0055(5) 0.6472(4) 0.5824(2) 0.061(3) Uani 1 1 d . . . . . 
 H132 H -0.0095 0.6520 0.6055 0.073 Uiso 1 1 calc R . . . . 
 C87 C 0.2791(5) 0.3918(3) 0.6188(2) 0.048(2) Uani 1 1 d . . . . . 
 C136 C -0.0019(5) 0.4587(3) 0.49868(19) 0.049(2) Uani 1 1 d . . . . . 
 H136 H -0.0050 0.4291 0.4892 0.059 Uiso 1 1 calc R . . . . 
 C76 C 0.1735(6) 0.5000(4) 0.2886(2) 0.063(3) Uani 1 1 d . . . . . 
 C146 C -0.0587(5) 0.3896(3) 0.54564(18) 0.045(2) Uani 1 1 d . . . . . 
 H146 H -0.0178 0.3817 0.5356 0.054 Uiso 1 1 calc R . . . . 
 C124 C -0.0684(5) 0.3609(3) 0.6602(2) 0.055(2) Uani 1 1 d . . . . . 
 N17 N 0.4951(5) 0.2963(3) 0.26607(17) 0.064(2) Uani 1 1 d . . . . . 
 C63 C 0.4135(5) 0.2729(3) 0.3818(2) 0.051(2) Uani 1 1 d . . . . . 
 C121 C 0.0177(5) 0.4113(3) 0.62252(18) 0.044(2) Uani 1 1 d . . . . . 
 C37 C -0.2191(5) 0.2685(4) 0.7770(2) 0.062(3) Uani 1 1 d . . . . . 
 C107 C 0.1344(5) 0.5761(3) 0.6380(2) 0.057(2) Uani 1 1 d . . . . . 
 H107 H 0.1228 0.5551 0.6549 0.068 Uiso 1 1 calc R . . . . 
 C50 C -0.2927(5) 0.2485(3) 0.5598(2) 0.055(2) Uani 1 1 d . . . . . 
 C22 C 0.3453(5) 0.6822(3) 0.64084(19) 0.049(2) Uani 1 1 d . . . . . 
 C104 C 0.1655(5) 0.6373(3) 0.5884(2) 0.063(3) Uani 1 1 d . . . . . 
 H104 H 0.1766 0.6582 0.5714 0.076 Uiso 1 1 calc R . . . . 
 C103 C 0.1643(4) 0.6515(3) 0.6197(2) 0.056(2) Uani 1 1 d . . . . . 
 C82 C 0.3149(5) 0.5163(3) 0.6408(2) 0.057(2) Uani 1 1 d . . . . . 
 C140 C 0.1411(5) 0.4977(3) 0.44929(19) 0.058(3) Uani 1 1 d . . . . . 
 H140 H 0.1609 0.5160 0.4659 0.070 Uiso 1 1 calc R . . . . 
 N5 N 0.2585(4) 0.7498(3) 0.63713(18) 0.059(2) Uani 1 1 d . . . . . 
 Cl6 Cl 0.2884(4) 0.5706(3) 0.52314(19) 0.222(3) Uani 1 1 d . U . . . 
 C169 C -0.2122(5) 0.4433(3) 0.47113(18) 0.051(2) Uani 1 1 d . . . . . 
 C26 C -0.1695(5) 0.7383(3) 0.5789(2) 0.060(3) Uani 1 1 d . . . . . 
 C143 C 0.0880(5) 0.4415(3) 0.40113(19) 0.059(3) Uani 1 1 d . . . . . 
 H143 H 0.0711 0.4215 0.3848 0.071 Uiso 1 1 calc R . . . . 
 C150 C -0.1398(6) 0.4450(4) 0.5596(2) 0.070(3) Uani 1 1 d . . . . . 
 H150 H -0.1550 0.4757 0.5591 0.083 Uiso 1 1 calc R . . . . 
 C174 C -0.2768(5) 0.4341(3) 0.4819(2) 0.052(2) Uani 1 1 d . . . . . 
 H174 H -0.3048 0.4595 0.4858 0.063 Uiso 1 1 calc R . . . . 
 C21 C 0.3243(6) 0.7563(3) 0.6413(2) 0.059(3) Uani 1 1 d . . . . . 
 Cl17 Cl 0.5249(3) 0.2073(3) 0.51052(18) 0.206(3) Uani 1 1 d D U . . . 
 C18 C -0.0808(6) 0.8669(3) 0.6232(2) 0.064(3) Uani 1 1 d . . . . . 
 C117 C 0.2837(5) 0.4249(3) 0.4976(3) 0.066(3) Uani 1 1 d . . . . . 
 H117 H 0.3279 0.4343 0.4934 0.079 Uiso 1 1 calc R . . . . 
 C125 C -0.0857(5) 0.4061(4) 0.6535(2) 0.065(3) Uani 1 1 d . . . . . 
 H125 H -0.1252 0.4193 0.6619 0.079 Uiso 1 1 calc R . . . . 
 C96 C 0.2547(5) 0.3285(3) 0.5818(2) 0.057(2) Uani 1 1 d . . . . . 
 H96 H 0.2104 0.3295 0.5895 0.068 Uiso 1 1 calc R . . . . 
 C166 C 0.0018(6) 0.5545(4) 0.3479(2) 0.069(3) Uani 1 1 d . . . . . 
 C170 C -0.1706(5) 0.4038(3) 0.4661(2) 0.058(2) Uani 1 1 d . . . . . 
 H170 H -0.1261 0.4075 0.4592 0.069 Uiso 1 1 calc R . . . . 
 C144 C 0.0519(5) 0.4494(3) 0.43003(19) 0.055(2) Uani 1 1 d . . . . . 
 H144 H 0.0103 0.4348 0.4328 0.066 Uiso 1 1 calc R . . . . 
 Cl12 Cl 0.1609(3) 0.6421(3) 0.32879(17) 0.190(2) Uani 1 1 d . U . . . 
 C129 C 0.0110(5) 0.6326(3) 0.5171(2) 0.057(2) Uani 1 1 d . . . . . 
 H129 H 0.0173 0.6278 0.4942 0.068 Uiso 1 1 calc R . . . . 
 N2 N 0.0712(4) 1.0027(3) 0.6141(2) 0.071(2) Uani 1 1 d . . . . . 
 C53 C 0.4983(4) 0.2883(3) 0.2287(2) 0.053(2) Uani 1 1 d . . . . . 
 H53 H 0.4587 0.2705 0.2214 0.063 Uiso 1 1 calc R . . . . 
 C89 C 0.2113(5) 0.4142(3) 0.66535(19) 0.056(2) Uani 1 1 d . . . . . 
 C47 C -0.1194(6) 0.3138(3) 0.7625(2) 0.062(3) Uani 1 1 d . . . . . 
 C126 C -0.0405(5) 0.4319(4) 0.6329(2) 0.065(3) Uani 1 1 d . . . . . 
 H126 H -0.0506 0.4624 0.6267 0.077 Uiso 1 1 calc R . . . . 
 C172 C -0.2581(5) 0.3547(3) 0.4817(2) 0.055(2) Uani 1 1 d . . . . . 
 C48 C -0.0282(5) 0.3471(3) 0.7529(2) 0.054(2) Uani 1 1 d . . . . . 
 C49 C -0.0956(7) 0.3351(4) 0.7129(2) 0.071(3) Uani 1 1 d . . . . . 
 C147 C -0.0955(5) 0.3552(3) 0.5613(2) 0.055(2) Uani 1 1 d . . . . . 
 H147 H -0.0813 0.3243 0.5616 0.066 Uiso 1 1 calc R . . . . 
 C168 C -0.0941(5) 0.5252(4) 0.3750(2) 0.069(3) Uani 1 1 d . . . . . 
 H168 H -0.1325 0.5066 0.3742 0.083 Uiso 1 1 calc R . . . . 
 C24 C -0.1242(7) 0.7976(3) 0.6030(2) 0.068(3) Uani 1 1 d . . . . . 
 C171 C -0.1960(5) 0.3599(4) 0.4715(2) 0.063(3) Uani 1 1 d . . . . . 
 H171 H -0.1689 0.3338 0.4680 0.076 Uiso 1 1 calc R . . . . 
 C84 C 0.3451(5) 0.5841(3) 0.6696(2) 0.066(3) Uani 1 1 d . . . . . 
 H84 H 0.3464 0.6003 0.6899 0.079 Uiso 1 1 calc R . . . . 
 C79 C 0.3661(5) 0.6051(3) 0.6409(2) 0.065(3) Uani 1 1 d . . . . . 
 C119 C 0.1889(5) 0.3807(3) 0.48226(18) 0.049(2) Uani 1 1 d . . . . . 
 H119 H 0.1689 0.3594 0.4677 0.059 Uiso 1 1 calc R . . . . 
 C122 C 0.0311(5) 0.3677(3) 0.6290(2) 0.059(3) Uani 1 1 d . . . . . 
 H122 H 0.0701 0.3540 0.6204 0.070 Uiso 1 1 calc R . . . . 
 C128 C 0.0108(5) 0.6754(3) 0.5281(2) 0.056(2) Uani 1 1 d . . . . . 
 H128 H 0.0174 0.7001 0.5133 0.068 Uiso 1 1 calc R . . . . 
 C123 C -0.0149(5) 0.3407(3) 0.6496(2) 0.056(2) Uani 1 1 d . . . . . 
 H123 H -0.0058 0.3097 0.6549 0.067 Uiso 1 1 calc R . . . . 
 C162 C -0.2012(5) 0.5230(3) 0.4879(2) 0.052(2) Uani 1 1 d . . . . . 
 H162 H -0.2284 0.5167 0.5065 0.062 Uiso 1 1 calc R . . . . 
 C154 C -0.1901(5) 0.6079(3) 0.5054(2) 0.052(2) Uani 1 1 d . . . . . 
 C141 C 0.1744(5) 0.4902(3) 0.4209(2) 0.065(3) Uani 1 1 d . . . . . 
 H141 H 0.2165 0.5038 0.4173 0.078 Uiso 1 1 calc R . . . . 
 C159 C -0.1202(5) 0.5393(4) 0.4336(2) 0.061(3) Uani 1 1 d . . . . . 
 C97 C 0.1641(5) 0.4008(3) 0.6916(2) 0.055(2) Uani 1 1 d . . . . . 
 C60 C 0.4324(5) 0.2880(3) 0.3153(2) 0.060(3) Uani 1 1 d . . . . . 
 C70 C 0.2615(5) 0.4706(4) 0.2552(2) 0.062(3) Uani 1 1 d . . . . . 
 C36 C -0.2247(5) 0.2257(4) 0.7835(2) 0.055(2) Uani 1 1 d . . . . . 
 H36 H -0.1873 0.2094 0.7914 0.066 Uiso 1 1 calc R . . . . 
 C13 C 0.2505(5) 0.8821(3) 0.5984(2) 0.065(3) Uani 1 1 d . . . . . 
 H13 H 0.2287 0.8837 0.5777 0.078 Uiso 1 1 calc R . . . . 
 C72 C 0.3123(5) 0.4013(3) 0.2409(2) 0.062(3) Uani 1 1 d . . . . . 
 H72 H 0.3099 0.3698 0.2356 0.075 Uiso 1 1 calc R . . . . 
 C44 C -0.3337(5) 0.1975(3) 0.6014(2) 0.062(3) Uani 1 1 d . . . . . 
 C94 C 0.3370(6) 0.2960(3) 0.5469(2) 0.060(3) Uani 1 1 d . . . . . 
 C71 C 0.2575(5) 0.4235(4) 0.2479(2) 0.061(3) Uani 1 1 d . . . . . 
 H71 H 0.2161 0.4082 0.2480 0.073 Uiso 1 1 calc R . . . . 
 C149 C -0.1779(5) 0.4113(4) 0.5756(2) 0.062(3) Uani 1 1 d . . . . . 
 H149 H -0.2192 0.4184 0.5855 0.074 Uiso 1 1 calc R . . . . 
 C91 C 0.2994(6) 0.3555(3) 0.5939(2) 0.060(3) Uani 1 1 d . . . . . 
 Cl15 Cl 0.3803(5) 0.4941(2) 0.3447(2) 0.246(4) Uani 1 1 d D U . . . 
 C160 C -0.1469(5) 0.4969(3) 0.4400(2) 0.053(2) Uani 1 1 d . . . . . 
 H160 H -0.1365 0.4724 0.4256 0.064 Uiso 1 1 calc R . . . . 
 C83 C 0.3229(5) 0.5410(3) 0.6687(2) 0.064(3) Uani 1 1 d . . . . . 
 H83 H 0.3121 0.5269 0.6890 0.077 Uiso 1 1 calc R . . . . 
 C15 C 0.0110(5) 0.9381(3) 0.6310(2) 0.055(2) Uani 1 1 d . . . . . 
 C116 C 0.2487(6) 0.4425(4) 0.5256(2) 0.066(3) Uani 1 1 d . . . . . 
 H116 H 0.2700 0.4630 0.5403 0.079 Uiso 1 1 calc R . . . . 
 C164 C -0.0213(5) 0.5752(3) 0.4033(2) 0.060(3) Uani 1 1 d . . . . . 
 H164 H -0.0105 0.5915 0.4228 0.072 Uiso 1 1 calc R . . . . 
 N9 N -0.4089(5) 0.1610(4) 0.7675(2) 0.084(3) Uani 1 1 d . . . . . 
 Cl16 Cl 0.5467(3) 0.2980(2) 0.4770(2) 0.211(3) Uani 1 1 d D U . . . 
 C41 C -0.3675(5) 0.1604(3) 0.6612(2) 0.052(2) Uani 1 1 d . . . . . 
 C165 C 0.0202(6) 0.5794(4) 0.3759(2) 0.070(3) Uani 1 1 d . . . . . 
 H165 H 0.0586 0.5980 0.3762 0.084 Uiso 1 1 calc R . . . . 
 C12 C 0.2852(6) 0.8416(4) 0.6078(3) 0.070(3) Uani 1 1 d . . . . . 
 H12 H 0.2896 0.8174 0.5923 0.084 Uiso 1 1 calc R . . . . 
 C156 C -0.2067(5) 0.6362(4) 0.5599(2) 0.073(3) Uani 1 1 d . . . . . 
 H156 H -0.2088 0.6311 0.5830 0.087 Uiso 1 1 calc R . . . . 
 C68 C 0.3764(5) 0.4673(4) 0.2494(3) 0.074(3) Uani 1 1 d . . . . . 
 H68 H 0.4186 0.4815 0.2505 0.089 Uiso 1 1 calc R . . . . 
 C65 C 0.3722(5) 0.2733(3) 0.3286(3) 0.061(3) Uani 1 1 d . . . . . 
 H65 H 0.3357 0.2696 0.3141 0.073 Uiso 1 1 calc R . . . . 
 C7 C 0.2221(5) 0.9602(4) 0.6092(2) 0.064(3) Uani 1 1 d . . . . . 
 H7 H 0.2060 0.9618 0.5873 0.076 Uiso 1 1 calc R . . . . 
 C35 C -0.2833(5) 0.2030(3) 0.7795(2) 0.056(2) Uani 1 1 d . . . . . 
 H35 H -0.2860 0.1712 0.7840 0.067 Uiso 1 1 calc R . . . . 
 C95 C 0.2745(6) 0.2967(4) 0.5562(2) 0.070(3) Uani 1 1 d . . . . . 
 H95 H 0.2430 0.2767 0.5464 0.084 Uiso 1 1 calc R . . . . 
 C163 C -0.0777(5) 0.5481(3) 0.4032(2) 0.060(3) Uani 1 1 d . . . . . 
 C61 C 0.4838(5) 0.2972(3) 0.3380(2) 0.063(3) Uani 1 1 d . . . . . 
 H61 H 0.5244 0.3101 0.3307 0.075 Uiso 1 1 calc R . . . . 
 C59 C 0.4423(6) 0.2869(3) 0.2801(2) 0.065(3) Uani 1 1 d . . . . . 
 H59 H 0.4059 0.2783 0.2667 0.078 Uiso 1 1 calc R . . . . 
 C102 C 0.1121(5) 0.4315(3) 0.6994(2) 0.061(3) Uani 1 1 d . . . . . 
 H102 H 0.1062 0.4597 0.6883 0.073 Uiso 1 1 calc R . . . . 
 C14 C 0.0503(6) 0.9758(4) 0.6357(2) 0.070(3) Uani 1 1 d . . . . . 
 H14 H 0.0629 0.9823 0.6578 0.084 Uiso 1 1 calc R . . . . 
 C19 C -0.0665(7) 0.8920(4) 0.5965(3) 0.083(4) Uani 1 1 d . . . . . 
 H19 H -0.0862 0.8864 0.5757 0.099 Uiso 1 1 calc R . . . . 
 C151 C -0.2156(5) 0.6772(4) 0.5482(2) 0.062(3) Uani 1 1 d . . . . . 
 C69 C 0.3210(6) 0.4943(4) 0.2564(3) 0.075(3) Uani 1 1 d . . . . . 
 H69 H 0.3238 0.5260 0.2614 0.090 Uiso 1 1 calc R . . . . 
 C167 C -0.0524(6) 0.5297(4) 0.3469(2) 0.078(3) Uani 1 1 d . . . . . 
 H167 H -0.0641 0.5145 0.3271 0.094 Uiso 1 1 calc R . . . . 
 C80 C 0.3600(6) 0.5834(3) 0.6114(2) 0.070(3) Uani 1 1 d . . . . . 
 H80 H 0.3733 0.5979 0.5916 0.084 Uiso 1 1 calc R . . . . 
 C8 C 0.2492(5) 0.9175(3) 0.6190(3) 0.063(3) Uani 1 1 d . . . . . 
 C158 C -0.1333(5) 0.5758(3) 0.4562(2) 0.055(2) Uani 1 1 d . . . . . 
 H158 H -0.1136 0.6049 0.4529 0.066 Uiso 1 1 calc R . . . . 
 C43 C -0.2876(5) 0.1694(3) 0.6177(3) 0.067(3) Uani 1 1 d . . . . . 
 H43 H -0.2459 0.1619 0.6084 0.081 Uiso 1 1 calc R . . . . 
 C62 C 0.4742(6) 0.2872(3) 0.3709(2) 0.069(3) Uani 1 1 d . . . . . 
 H62 H 0.5099 0.2902 0.3860 0.083 Uiso 1 1 calc R . . . . 
 C81 C 0.3326(5) 0.5375(4) 0.6109(2) 0.070(3) Uani 1 1 d . . . . . 
 H81 H 0.3267 0.5219 0.5906 0.084 Uiso 1 1 calc R . . . . 
 C101 C 0.0696(6) 0.4167(3) 0.7250(2) 0.066(3) Uani 1 1 d . . . . . 
 H101 H 0.0342 0.4361 0.7315 0.079 Uiso 1 1 calc R . . . . 
 C92 C 0.3659(5) 0.3548(4) 0.5838(2) 0.068(3) Uani 1 1 d . . . . . 
 H92 H 0.3974 0.3748 0.5935 0.082 Uiso 1 1 calc R . . . . 
 C34 C -0.3370(5) 0.2257(4) 0.7691(3) 0.073(3) Uani 1 1 d . . . . . 
 N10 N -0.4486(5) 0.1348(3) 0.7012(2) 0.084(3) Uani 1 1 d . . . . . 
 C17 C -0.0578(6) 0.8760(3) 0.6533(3) 0.071(3) Uani 1 1 d . . . . . 
 H17 H -0.0733 0.8596 0.6720 0.086 Uiso 1 1 calc R . . . . 
 C6 C 0.1124(6) 1.0425(3) 0.6234(3) 0.074(3) Uani 1 1 d . . . . . 
 H6 H 0.1141 1.0441 0.6479 0.089 Uiso 1 1 calc R . . . . 
 C33 C -0.4012(6) 0.2021(5) 0.7624(3) 0.082(3) Uani 1 1 d . . . . . 
 H33 H -0.4372 0.2194 0.7539 0.098 Uiso 1 1 calc R . . . . 
 C27 C -0.4704(5) 0.1383(4) 0.7586(3) 0.077(3) Uani 1 1 d . . . . . 
 H27 H -0.5018 0.1629 0.7517 0.093 Uiso 1 1 calc R . . . . 
 C20 C -0.0197(6) 0.9277(4) 0.6016(2) 0.077(3) Uani 1 1 d . . . . . 
 H20 H -0.0087 0.9460 0.5831 0.092 Uiso 1 1 calc R . . . . 
 C93 C 0.3852(6) 0.3234(3) 0.5589(2) 0.069(3) Uani 1 1 d . . . . . 
 H93 H 0.4295 0.3217 0.5512 0.083 Uiso 1 1 calc R . . . . 
 C42 C -0.3073(7) 0.1532(4) 0.6486(3) 0.085(4) Uani 1 1 d . . . . . 
 H42 H -0.2763 0.1361 0.6612 0.101 Uiso 1 1 calc R . . . . 
 C38 C -0.2741(8) 0.2946(4) 0.7666(3) 0.092(4) Uani 1 1 d . . . . . 
 H38 H -0.2705 0.3267 0.7642 0.110 Uiso 1 1 calc R . . . . 
 Cl5 Cl 0.3370(5) 0.5337(3) 0.46162(16) 0.248(4) Uani 1 1 d . U . . . 
 C153 C -0.1982(6) 0.6505(4) 0.4939(2) 0.076(3) Uani 1 1 d . . . . . 
 H153 H -0.1932 0.6556 0.4710 0.092 Uiso 1 1 calc R . . . . 
 C155 C -0.1943(5) 0.6001(4) 0.5390(2) 0.067(3) Uani 1 1 d . . . . . 
 H155 H -0.1888 0.5702 0.5476 0.080 Uiso 1 1 calc R . . . . 
 C152 C -0.2138(6) 0.6881(4) 0.5139(3) 0.080(3) Uani 1 1 d . . . . . 
 H152 H -0.2222 0.7178 0.5055 0.096 Uiso 1 1 calc R . . . . 
 C64 C 0.3628(5) 0.2641(3) 0.3610(2) 0.057(2) Uani 1 1 d . . . . . 
 H64 H 0.3223 0.2518 0.3688 0.068 Uiso 1 1 calc R . . . . 
 C57 C 0.5073(7) 0.3326(4) 0.1760(2) 0.090(4) Uani 1 1 d . . . . . 
 H57A H 0.4685 0.3173 0.1660 0.108 Uiso 1 1 calc R . . . . 
 H57B H 0.5107 0.3636 0.1664 0.108 Uiso 1 1 calc R . . . . 
 C99 C 0.1246(7) 0.3499(4) 0.7337(3) 0.090(4) Uani 1 1 d . . . . . 
 H99 H 0.1284 0.3223 0.7458 0.108 Uiso 1 1 calc R . . . . 
 C1 C 0.1841(6) 1.0357(3) 0.6105(2) 0.068(3) Uani 1 1 d . . . . . 
 H1 H 0.1833 1.0311 0.5861 0.081 Uiso 1 1 calc R . . . . 
 C40 C -0.3900(7) 0.1369(3) 0.6912(3) 0.080(3) Uani 1 1 d . . . . . 
 H40 H -0.3573 0.1220 0.7041 0.096 Uiso 1 1 calc R . . . . 
 Cl7 Cl 0.2304(6) 0.6802(3) 0.4784(2) 0.275(5) Uani 1 1 d . U . . . 
 C54 C 0.5599(7) 0.2629(4) 0.2205(2) 0.078(3) Uani 1 1 d . . . . . 
 H54A H 0.5983 0.2795 0.2298 0.093 Uiso 1 1 calc R . . . . 
 H54B H 0.5583 0.2324 0.2310 0.093 Uiso 1 1 calc R . . . . 
 C16 C -0.0098(7) 0.9106(4) 0.6565(2) 0.083(4) Uani 1 1 d . . . . . 
 H16 H 0.0094 0.9152 0.6776 0.100 Uiso 1 1 calc R . . . . 
 Cl10 Cl 0.2545(4) 0.5790(2) 0.3556(2) 0.242(4) Uani 1 1 d . U . . . 
 C11 C 0.3104(5) 0.8369(3) 0.6363(3) 0.066(3) Uani 1 1 d . . . . . 
 C32 C -0.4633(6) 0.1075(4) 0.7302(3) 0.083(3) Uani 1 1 d . . . . . 
 H32 H -0.4258 0.0860 0.7344 0.099 Uiso 1 1 calc R . . . . 
 C46 C -0.4115(6) 0.1890(4) 0.6447(3) 0.083(3) Uani 1 1 d . . . . . 
 H46 H -0.4535 0.1959 0.6539 0.099 Uiso 1 1 calc R . . . . 
 C2 C 0.2254(6) 1.0787(3) 0.6188(3) 0.082(3) Uani 1 1 d . . . . . 
 H2A H 0.2280 1.0820 0.6431 0.099 Uiso 1 1 calc R . . . . 
 H2B H 0.2709 1.0745 0.6104 0.099 Uiso 1 1 calc R . . . . 
 C10 C 0.3082(7) 0.8706(4) 0.6595(3) 0.090(4) Uani 1 1 d . . . . . 
 H10 H 0.3272 0.8655 0.6806 0.108 Uiso 1 1 calc R . . . . 
 C98 C 0.1733(6) 0.3600(4) 0.7082(2) 0.081(3) Uani 1 1 d . . . . . 
 H98 H 0.2088 0.3400 0.7033 0.097 Uiso 1 1 calc R . . . . 
 C55 C 0.5694(6) 0.2573(4) 0.1849(3) 0.085(3) Uani 1 1 d . . . . . 
 H55A H 0.5335 0.2383 0.1756 0.102 Uiso 1 1 calc R . . . . 
 H55B H 0.6120 0.2418 0.1806 0.102 Uiso 1 1 calc R . . . . 
 C9 C 0.2778(8) 0.9130(4) 0.6523(3) 0.098(4) Uani 1 1 d . . . . . 
 H9 H 0.2759 0.9371 0.6680 0.118 Uiso 1 1 calc R . . . . 
 C56 C 0.5691(6) 0.3059(5) 0.1680(3) 0.094(4) Uani 1 1 d . . . . . 
 H56A H 0.6083 0.3234 0.1755 0.113 Uiso 1 1 calc R . . . . 
 H56B H 0.5725 0.3021 0.1438 0.113 Uiso 1 1 calc R . . . . 
 Cl14 Cl 0.3882(7) 0.4004(4) 0.3275(3) 0.334(6) Uani 1 1 d D U . . . 
 Cl13 Cl 0.3369(5) 0.4239(4) 0.3874(3) 0.324(6) Uani 1 1 d D U . . . 
 C3 C 0.1965(7) 1.1227(4) 0.6042(3) 0.085(3) Uani 1 1 d . U . . . 
 H3A H 0.2240 1.1493 0.6104 0.102 Uiso 1 1 calc R . . . . 
 H3B H 0.1950 1.1206 0.5799 0.102 Uiso 1 1 calc R . . . . 
 C39 C -0.3307(6) 0.2736(4) 0.7603(3) 0.082(3) Uani 1 1 d . . . . . 
 H39 H -0.3664 0.2894 0.7503 0.098 Uiso 1 1 calc R . . . . 
 Cl9 Cl 0.1514(6) 0.6278(3) 0.4350(2) 0.272(5) Uani 1 1 d . . . . . 
 Cl4 Cl 0.4197(7) 0.5883(5) 0.4988(3) 0.334(6) Uani 1 1 d . U . . . 
 C45 C -0.3926(7) 0.2079(5) 0.6138(3) 0.102(4) Uani 1 1 d . . . . . 
 H45 H -0.4217 0.2276 0.6022 0.122 Uiso 1 1 calc R . . . . 
 C5 C 0.0799(7) 1.0848(4) 0.6110(3) 0.099(4) Uani 1 1 d . U . . . 
 H5A H 0.0376 1.0898 0.6227 0.119 Uiso 1 1 calc R . . . . 
 H5B H 0.0706 1.0820 0.5872 0.119 Uiso 1 1 calc R . . . . 
 C4 C 0.1294(7) 1.1276(4) 0.6176(3) 0.099(4) Uani 1 1 d . . . . . 
 H4A H 0.1092 1.1554 0.6079 0.119 Uiso 1 1 calc R . . . . 
 H4B H 0.1327 1.1325 0.6416 0.119 Uiso 1 1 calc R . . . . 
 C28 C -0.5007(7) 0.1155(6) 0.7878(4) 0.130(6) Uani 1 1 d . . . . . 
 H28A H -0.5164 0.1390 0.8035 0.155 Uiso 1 1 calc R . . . . 
 H28B H -0.4670 0.0966 0.7990 0.155 Uiso 1 1 calc R . . . . 
 C31 C -0.5275(7) 0.0795(5) 0.7234(3) 0.107(4) Uani 1 1 d . U . . . 
 H31A H -0.5644 0.1011 0.7194 0.128 Uiso 1 1 calc R . . . . 
 H31B H -0.5212 0.0613 0.7032 0.128 Uiso 1 1 calc R . . . . 
 Cl8 Cl 0.1213(7) 0.7110(5) 0.4514(4) 0.368(7) Uani 1 1 d . U . . . 
 Cl3 Cl 0.5018(9) 0.8249(6) 0.6956(5) 0.447(10) Uani 1 1 d D U . . . 
 C4S C 0.2378(9) 0.6312(7) 0.3328(4) 0.152(7) Uani 1 1 d . . . . . 
 H4S H 0.2589 0.6573 0.3448 0.182 Uiso 1 1 calc R . . . . 
 C29 C -0.5615(8) 0.0840(5) 0.7770(4) 0.119(5) Uani 1 1 d D U . . . 
 H29A H -0.5792 0.0688 0.7969 0.142 Uiso 1 1 calc R . . . . 
 H29B H -0.5968 0.1040 0.7682 0.142 Uiso 1 1 calc R . . . . 
 Cl2 Cl 0.5366(8) 0.7915(6) 0.6302(3) 0.401(8) Uani 1 1 d D U . . . 
 C3S C 0.1859(9) 0.6771(5) 0.4425(4) 0.116(5) Uani 1 1 d . . . . . 
 H3S H 0.2117 0.6886 0.4232 0.139 Uiso 1 1 calc R . . . . 
 Cl11 Cl 0.2822(4) 0.6201(4) 0.29930(19) 0.273(4) Uani 1 1 d . U . . . 
 C5S C 0.3547(9) 0.4450(5) 0.3429(4) 0.115(5) Uani 1 1 d . U . . . 
 H5S H 0.3104 0.4472 0.3321 0.138 Uiso 1 1 calc R . . . . 
 C6S C 0.5711(8) 0.2404(4) 0.4825(3) 0.146(6) Uani 1 1 d D U . . . 
 H6S H 0.6181 0.2404 0.4902 0.175 Uiso 1 1 calc R . . . . 
 C30 C -0.5470(10) 0.0474(6) 0.7515(4) 0.151(6) Uani 1 1 d D U . . . 
 H30A H -0.5865 0.0289 0.7462 0.181 Uiso 1 1 calc R . . . . 
 H30B H -0.5102 0.0272 0.7583 0.181 Uiso 1 1 calc R . . . . 
 Cl1 Cl 0.5608(11) 0.7341(6) 0.6892(5) 0.489(11) Uani 1 1 d D U . . . 
 C2S C 0.3548(14) 0.5441(10) 0.5002(7) 0.206(9) Uani 1 1 d . U . . . 
 H2S H 0.3710 0.5160 0.5115 0.247 Uiso 1 1 calc R . . . . 
 C1S C 0.5020(12) 0.7703(9) 0.6729(6) 0.177(8) Uani 1 1 d . U . . . 
 H1S H 0.4572 0.7561 0.6712 0.213 Uiso 1 1 calc R . . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
loop_ 
  _geom_bond_atom_site_label_1 
  _geom_bond_atom_site_label_2 
  _geom_bond_distance 
  _geom_bond_site_symmetry_2 
  _geom_bond_publ_flag 
 O17 C77 1.315(9) . ? 
 O17 C142 1.453(9) . ? 
 O15 C74 1.361(9) . ? 
 O15 C94 1.452(11) . ? 
 O5 C25 1.363(12) . ? 
 O5 C127 1.375(11) . ? 
 O11 C51 1.273(10) . ? 
 O11 C148 1.475(10) . ? 
 O16 C75 1.352(10) . ? 
 O16 C118 1.430(10) . ? 
 O7 C37 1.440(12) . ? 
 O7 C47 1.418(11) . ? 
 N6 C25 1.328(12) . ? 
 N6 C24 1.334(13) . ? 
 O12 C52 1.364(11) . ? 
 O12 C172 1.404(11) . ? 
 N21 C73 1.322(11) . ? 
 N21 C75 1.374(11) . ? 
 O9 C100 1.400(11) . ? 
 O9 C48 1.370(11) . ? 
 O14 C76 1.317(11) . ? 
 O14 C70 1.436(12) . ? 
 O1 C21 1.328(11) . ? 
 O1 C11 1.425(12) . ? 
 O18 C78 1.328(11) . ? 
 O18 C166 1.417(11) . ? 
 O3 C23 1.372(11) . ? 
 O3 C103 1.444(11) . ? 
 N13 C47 1.327(12) . ? 
 N13 C49 1.362(13) . ? 
 N19 C73 1.355(11) . ? 
 N19 C74 1.303(10) . ? 
 N20 C74 1.341(11) . ? 
 N20 C75 1.276(11) . ? 
 C139 C135 1.460(11) . ? 
 C139 C140 1.455(12) . ? 
 C139 C144 1.408(11) . ? 
 N18 C58 1.462(12) . ? 
 N18 C66 1.303(11) . ? 
 O13 C73 1.303(10) . ? 
 O13 C63 1.425(10) . ? 
 N14 C51 1.321(10) . ? 
 N14 C50 1.346(10) . ? 
 O10 C124 1.422(11) . ? 
 O10 C49 1.380(12) . ? 
 N7 C25 1.319(13) . ? 
 N7 C26 1.312(12) . ? 
 O4 C18 1.403(13) . ? 
 O4 C24 1.333(11) . ? 
 C67 C66 1.465(13) . ? 
 C67 C72 1.411(13) . ? 
 C67 C68 1.338(14) . ? 
 Cl18 C6S 1.722(11) . ? 
 N16 C52 1.291(12) . ? 
 N16 C50 1.298(11) . ? 
 C111 C115 1.472(11) . ? 
 C111 C112 1.393(12) . ? 
 C111 C110 1.385(12) . ? 
 O8 C50 1.353(11) . ? 
 O8 C44 1.390(11) . ? 
 N4 C23 1.320(12) . ? 
 N4 C22 1.280(12) . ? 
 N11 C47 1.278(13) . ? 
 N11 C48 1.304(11) . ? 
 C113 C114 1.359(11) . ? 
 C113 C112 1.396(11) . ? 
 C113 C121 1.514(11) . ? 
 C133 C130 1.485(11) . ? 
 C133 C138 1.382(12) . ? 
 C133 C134 1.352(12) . ? 
 C130 C131 1.399(11) . ? 
 C130 C129 1.387(11) . ? 
 O2 C22 1.370(11) . ? 
 O2 C79 1.415(12) . ? 
 O6 C26 1.390(12) . ? 
 O6 C151 1.423(11) . ? 
 C77 N23 1.309(11) . ? 
 C77 N22 1.347(11) . ? 
 N15 C52 1.331(12) . ? 
 N15 C51 1.418(11) . ? 
 C78 N23 1.303(11) . ? 
 C78 N24 1.404(11) . ? 
 C145 C137 1.481(12) . ? 
 C145 C146 1.350(12) . ? 
 C145 C150 1.417(14) . ? 
 N12 C48 1.293(10) . ? 
 N12 C49 1.292(13) . ? 
 N3 C22 1.387(12) . ? 
 N3 C21 1.307(12) . ? 
 C161 C169 1.455(13) . ? 
 C161 C162 1.388(12) . ? 
 C161 C160 1.322(13) . ? 
 C115 C120 1.367(11) . ? 
 C115 C116 1.396(13) . ? 
 N22 C76 1.359(11) . ? 
 C127 C132 1.351(13) . ? 
 C127 C128 1.432(13) . ? 
 C114 H114 0.9500 . ? 
 C114 C109 1.420(12) . ? 
 C112 H112 0.9500 . ? 
 C109 C106 1.476(12) . ? 
 C109 C110 1.381(12) . ? 
 C106 C105 1.362(12) . ? 
 C106 C107 1.448(11) . ? 
 C100 C101 1.322(14) . ? 
 C100 C99 1.280(15) . ? 
 C138 H138 0.9500 . ? 
 C138 C137 1.398(12) . ? 
 C90 H90 0.9500 . ? 
 C90 C85 1.422(12) . ? 
 C90 C89 1.421(12) . ? 
 C85 C86 1.358(12) . ? 
 C85 C82 1.496(13) . ? 
 C134 H134 0.9500 . ? 
 C134 C135 1.395(11) . ? 
 N24 C76 1.310(12) . ? 
 C23 N5 1.331(12) . ? 
 C142 C143 1.330(13) . ? 
 C142 C141 1.409(13) . ? 
 C137 C136 1.435(11) . ? 
 N1 C7 1.284(12) . ? 
 N1 C1 1.460(13) . ? 
 C86 H86 0.9500 . ? 
 C86 C87 1.428(12) . ? 
 C157 C162 1.464(13) . ? 
 C157 C154 1.509(12) . ? 
 C157 C158 1.364(12) . ? 
 C108 H108 0.9500 . ? 
 C108 C107 1.353(12) . ? 
 C108 C103 1.425(13) . ? 
 C118 C117 1.304(13) . ? 
 C118 C119 1.408(14) . ? 
 C173 H173 0.9500 . ? 
 C173 C174 1.347(13) . ? 
 C173 C172 1.441(15) . ? 
 C88 H88 0.9500 . ? 
 C88 C87 1.347(12) . ? 
 C88 C89 1.410(13) . ? 
 C110 H110 0.9500 . ? 
 C131 H131 0.9500 . ? 
 C131 C132 1.393(13) . ? 
 N8 C26 1.318(11) . ? 
 N8 C24 1.340(14) . ? 
 C58 H58 1.0000 . ? 
 C58 C53 1.541(14) . ? 
 C58 C57 1.515(12) . ? 
 C148 C147 1.375(13) . ? 
 C148 C149 1.344(13) . ? 
 C66 H66 0.9500 . ? 
 C135 C136 1.365(12) . ? 
 C105 H105 0.9500 . ? 
 C105 C104 1.352(13) . ? 
 C120 H120 0.9500 . ? 
 C120 C119 1.424(12) . ? 
 C132 H132 0.9500 . ? 
 C87 C91 1.522(12) . ? 
 C136 H136 0.9500 . ? 
 C146 H146 0.9500 . ? 
 C146 C147 1.406(12) . ? 
 C124 C125 1.396(14) . ? 
 C124 C123 1.307(13) . ? 
 N17 C53 1.535(11) . ? 
 N17 C59 1.241(12) . ? 
 C63 C62 1.370(14) . ? 
 C63 C64 1.354(13) . ? 
 C121 C126 1.389(13) . ? 
 C121 C122 1.332(12) . ? 
 C37 C36 1.287(13) . ? 
 C37 C38 1.413(17) . ? 
 C107 H107 0.9500 . ? 
 C104 H104 0.9500 . ? 
 C104 C103 1.339(13) . ? 
 C82 C83 1.355(12) . ? 
 C82 C81 1.408(12) . ? 
 C140 H140 0.9500 . ? 
 C140 C141 1.355(13) . ? 
 N5 C21 1.354(13) . ? 
 Cl6 C2S 1.81(3) . ? 
 C169 C174 1.404(13) . ? 
 C169 C170 1.444(13) . ? 
 C143 H143 0.9500 . ? 
 C143 C144 1.401(12) . ? 
 C150 H150 0.9500 . ? 
 C150 C149 1.411(14) . ? 
 C174 H174 0.9500 . ? 
 Cl17 C6S 1.761(11) . ? 
 C18 C19 1.342(14) . ? 
 C18 C17 1.335(14) . ? 
 C117 H117 0.9500 . ? 
 C117 C116 1.435(13) . ? 
 C125 H125 0.9500 . ? 
 C125 C126 1.450(12) . ? 
 C96 H96 0.9500 . ? 
 C96 C91 1.298(13) . ? 
 C96 C95 1.452(13) . ? 
 C166 C165 1.400(15) . ? 
 C166 C167 1.316(15) . ? 
 C170 H170 0.9500 . ? 
 C170 C171 1.402(13) . ? 
 C144 H144 0.9500 . ? 
 Cl12 C4S 1.596(18) . ? 
 C129 H129 0.9500 . ? 
 C129 C128 1.333(12) . ? 
 N2 C14 1.252(12) . ? 
 N2 C6 1.481(13) . ? 
 C53 H53 1.0000 . ? 
 C53 C54 1.490(14) . ? 
 C89 C97 1.483(12) . ? 
 C126 H126 0.9500 . ? 
 C172 C171 1.330(14) . ? 
 C147 H147 0.9500 . ? 
 C168 H168 0.9500 . ? 
 C168 C163 1.368(13) . ? 
 C168 C167 1.424(14) . ? 
 C171 H171 0.9500 . ? 
 C84 H84 0.9500 . ? 
 C84 C79 1.385(13) . ? 
 C84 C83 1.340(13) . ? 
 C79 C80 1.362(13) . ? 
 C119 H119 0.9500 . ? 
 C122 H122 0.9500 . ? 
 C122 C123 1.480(13) . ? 
 C128 H128 0.9500 . ? 
 C123 H123 0.9500 . ? 
 C162 H162 0.9500 . ? 
 C154 C153 1.343(13) . ? 
 C154 C155 1.388(13) . ? 
 C141 H141 0.9500 . ? 
 C159 C160 1.378(13) . ? 
 C159 C163 1.526(12) . ? 
 C159 C158 1.435(13) . ? 
 C97 C102 1.419(13) . ? 
 C97 C98 1.383(14) . ? 
 C60 C65 1.400(14) . ? 
 C60 C61 1.416(14) . ? 
 C60 C59 1.444(14) . ? 
 C70 C71 1.412(14) . ? 
 C70 C69 1.391(14) . ? 
 C36 H36 0.9500 . ? 
 C36 C35 1.368(13) . ? 
 C13 H13 0.9500 . ? 
 C13 C12 1.431(15) . ? 
 C13 C8 1.332(13) . ? 
 C72 H72 0.9500 . ? 
 C72 C71 1.316(13) . ? 
 C44 C43 1.408(14) . ? 
 C44 C45 1.328(16) . ? 
 C94 C95 1.320(14) . ? 
 C94 C93 1.354(14) . ? 
 C71 H71 0.9500 . ? 
 C149 H149 0.9500 . ? 
 C91 C92 1.407(14) . ? 
 Cl15 C5S 1.530(15) . ? 
 C160 H160 0.9500 . ? 
 C83 H83 0.9500 . ? 
 C15 C14 1.376(14) . ? 
 C15 C20 1.380(14) . ? 
 C15 C16 1.379(14) . ? 
 C116 H116 0.9500 . ? 
 C164 H164 0.9500 . ? 
 C164 C165 1.400(13) . ? 
 C164 C163 1.388(13) . ? 
 N9 C33 1.232(14) . ? 
 N9 C27 1.454(14) . ? 
 Cl16 C6S 1.773(11) . ? 
 C41 C42 1.339(16) . ? 
 C41 C40 1.471(16) . ? 
 C41 C46 1.395(14) . ? 
 C165 H165 0.9500 . ? 
 C12 H12 0.9500 . ? 
 C12 C11 1.269(14) . ? 
 C156 H156 0.9500 . ? 
 C156 C151 1.303(14) . ? 
 C156 C155 1.378(14) . ? 
 C68 H68 0.9500 . ? 
 C68 C69 1.400(14) . ? 
 C65 H65 0.9500 . ? 
 C65 C64 1.357(13) . ? 
 C7 H7 0.9500 . ? 
 C7 C8 1.422(14) . ? 
 C35 H35 0.9500 . ? 
 C35 C34 1.342(13) . ? 
 C95 H95 0.9500 . ? 
 C61 H61 0.9500 . ? 
 C61 C62 1.382(13) . ? 
 C59 H59 0.9500 . ? 
 C102 H102 0.9500 . ? 
 C102 C101 1.415(13) . ? 
 C14 H14 0.9500 . ? 
 C19 H19 0.9500 . ? 
 C19 C20 1.424(16) . ? 
 C151 C152 1.429(15) . ? 
 C69 H69 0.9500 . ? 
 C167 H167 0.9500 . ? 
 C80 H80 0.9500 . ? 
 C80 C81 1.452(14) . ? 
 C8 C9 1.479(15) . ? 
 C158 H158 0.9500 . ? 
 C43 H43 0.9500 . ? 
 C43 C42 1.396(15) . ? 
 C62 H62 0.9500 . ? 
 C81 H81 0.9500 . ? 
 C101 H101 0.9500 . ? 
 C92 H92 0.9500 . ? 
 C92 C93 1.421(13) . ? 
 C34 C33 1.496(16) . ? 
 C34 C39 1.451(16) . ? 
 N10 C40 1.255(14) . ? 
 N10 C32 1.453(13) . ? 
 C17 H17 0.9500 . ? 
 C17 C16 1.409(16) . ? 
 C6 H6 1.0000 . ? 
 C6 C1 1.554(15) . ? 
 C6 C5 1.490(16) . ? 
 C33 H33 0.9500 . ? 
 C27 H27 1.0000 . ? 
 C27 C32 1.471(16) . ? 
 C27 C28 1.492(16) . ? 
 C20 H20 0.9500 . ? 
 C93 H93 0.9500 . ? 
 C42 H42 0.9500 . ? 
 C38 H38 0.9500 . ? 
 C38 C39 1.324(17) . ? 
 Cl5 C2S 1.64(3) . ? 
 C153 H153 0.9500 . ? 
 C153 C152 1.402(14) . ? 
 C155 H155 0.9500 . ? 
 C152 H152 0.9500 . ? 
 C64 H64 0.9500 . ? 
 C57 H57A 0.9900 . ? 
 C57 H57B 0.9900 . ? 
 C57 C56 1.509(15) . ? 
 C99 H99 0.9500 . ? 
 C99 C98 1.459(15) . ? 
 C1 H1 1.0000 . ? 
 C1 C2 1.549(15) . ? 
 C40 H40 0.9500 . ? 
 Cl7 C3S 1.715(16) . ? 
 C54 H54A 0.9900 . ? 
 C54 H54B 0.9900 . ? 
 C54 C55 1.468(14) . ? 
 C16 H16 0.9500 . ? 
 Cl10 C4S 1.82(2) . ? 
 C11 C10 1.366(15) . ? 
 C32 H32 1.0000 . ? 
 C32 C31 1.561(17) . ? 
 C46 H46 0.9500 . ? 
 C46 C45 1.421(15) . ? 
 C2 H2A 0.9900 . ? 
 C2 H2B 0.9900 . ? 
 C2 C3 1.534(16) . ? 
 C10 H10 0.9500 . ? 
 C10 C9 1.416(16) . ? 
 C98 H98 0.9500 . ? 
 C55 H55A 0.9900 . ? 
 C55 H55B 0.9900 . ? 
 C55 C56 1.582(18) . ? 
 C9 H9 0.9500 . ? 
 C56 H56A 0.9900 . ? 
 C56 H56B 0.9900 . ? 
 Cl14 C5S 1.597(17) . ? 
 Cl13 C5S 1.942(17) . ? 
 C3 H3A 0.9900 . ? 
 C3 H3B 0.9900 . ? 
 C3 C4 1.469(17) . ? 
 C39 H39 0.9500 . ? 
 Cl9 C3S 1.632(17) . ? 
 Cl4 C2S 1.84(3) . ? 
 C45 H45 0.9500 . ? 
 C5 H5A 0.9900 . ? 
 C5 H5B 0.9900 . ? 
 C5 C4 1.624(18) . ? 
 C4 H4A 0.9900 . ? 
 C4 H4B 0.9900 . ? 
 C28 H28A 0.9900 . ? 
 C28 H28B 0.9900 . ? 
 C28 C29 1.60(2) . ? 
 C31 H31A 0.9900 . ? 
 C31 H31B 0.9900 . ? 
 C31 C30 1.53(2) . ? 
 Cl8 C3S 1.68(2) . ? 
 Cl3 C1S 1.84(3) . ? 
 C4S H4S 1.0000 . ? 
 C4S Cl11 1.664(16) . ? 
 C29 H29A 0.9900 . ? 
 C29 H29B 0.9900 . ? 
 C29 C30 1.516(12) . ? 
 Cl2 C1S 1.97(3) . ? 
 C3S H3S 1.0000 . ? 
 C5S H5S 1.0000 . ? 
 C6S H6S 1.0000 . ? 
 C30 H30A 0.9900 . ? 
 C30 H30B 0.9900 . ? 
 Cl1 C1S 1.73(3) . ? 
 C2S H2S 1.0000 . ? 
 C1S H1S 1.0000 . ? 
  
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 
 C77 O17 C142 114.3(6) . . ? 
 C74 O15 C94 113.5(6) . . ? 
 C25 O5 C127 113.7(8) . . ? 
 C51 O11 C148 118.0(7) . . ? 
 C75 O16 C118 113.6(6) . . ? 
 C47 O7 C37 120.8(7) . . ? 
 C25 N6 C24 111.9(9) . . ? 
 C52 O12 C172 115.8(7) . . ? 
 C73 N21 C75 111.2(7) . . ? 
 C48 O9 C100 116.6(7) . . ? 
 C76 O14 C70 121.0(7) . . ? 
 C21 O1 C11 120.2(8) . . ? 
 C78 O18 C166 113.6(6) . . ? 
 C23 O3 C103 112.2(7) . . ? 
 C47 N13 C49 107.2(8) . . ? 
 C74 N19 C73 112.2(7) . . ? 
 C75 N20 C74 112.5(7) . . ? 
 C140 C139 C135 120.5(7) . . ? 
 C144 C139 C135 123.9(8) . . ? 
 C144 C139 C140 115.6(7) . . ? 
 C66 N18 C58 118.4(9) . . ? 
 C73 O13 C63 120.8(7) . . ? 
 C51 N14 C50 113.3(8) . . ? 
 C49 O10 C124 112.7(8) . . ? 
 C26 N7 C25 112.0(8) . . ? 
 C24 O4 C18 118.9(9) . . ? 
 C72 C67 C66 122.9(8) . . ? 
 C68 C67 C66 119.5(9) . . ? 
 C68 C67 C72 117.6(8) . . ? 
 N21 C73 N19 126.9(8) . . ? 
 O13 C73 N21 120.4(8) . . ? 
 O13 C73 N19 112.6(8) . . ? 
 C52 N16 C50 112.8(8) . . ? 
 C112 C111 C115 121.9(8) . . ? 
 C110 C111 C115 120.9(8) . . ? 
 C110 C111 C112 117.2(7) . . ? 
 N19 C74 O15 114.6(7) . . ? 
 N19 C74 N20 128.2(7) . . ? 
 N20 C74 O15 117.2(7) . . ? 
 C50 O8 C44 122.2(7) . . ? 
 C22 N4 C23 113.3(8) . . ? 
 C47 N11 C48 110.5(8) . . ? 
 C114 C113 C112 117.5(8) . . ? 
 C114 C113 C121 122.6(7) . . ? 
 C112 C113 C121 119.9(7) . . ? 
 C138 C133 C130 119.3(7) . . ? 
 C134 C133 C130 122.6(8) . . ? 
 C134 C133 C138 118.1(7) . . ? 
 C131 C130 C133 120.7(7) . . ? 
 C129 C130 C133 122.8(7) . . ? 
 C129 C130 C131 116.4(8) . . ? 
 C22 O2 C79 111.0(7) . . ? 
 C26 O6 C151 115.2(7) . . ? 
 O17 C77 N22 113.2(7) . . ? 
 N23 C77 O17 119.9(7) . . ? 
 N23 C77 N22 126.8(7) . . ? 
 C52 N15 C51 110.7(7) . . ? 
 O18 C78 N24 111.5(7) . . ? 
 N23 C78 O18 122.1(7) . . ? 
 N23 C78 N24 126.4(9) . . ? 
 N6 C25 O5 113.8(10) . . ? 
 N7 C25 O5 118.1(8) . . ? 
 N7 C25 N6 128.0(10) . . ? 
 C146 C145 C137 121.6(8) . . ? 
 C146 C145 C150 118.5(8) . . ? 
 C150 C145 C137 119.9(9) . . ? 
 C78 N23 C77 115.5(7) . . ? 
 C49 N12 C48 112.7(8) . . ? 
 C21 N3 C22 110.3(8) . . ? 
 C162 C161 C169 118.4(8) . . ? 
 C160 C161 C169 120.3(8) . . ? 
 C160 C161 C162 121.2(9) . . ? 
 C120 C115 C111 122.8(8) . . ? 
 C120 C115 C116 118.0(8) . . ? 
 C116 C115 C111 119.2(8) . . ? 
 C77 N22 C76 111.1(7) . . ? 
 O5 C127 C128 121.0(9) . . ? 
 C132 C127 O5 121.6(8) . . ? 
 C132 C127 C128 117.3(9) . . ? 
 C113 C114 H114 118.5 . . ? 
 C113 C114 C109 123.1(7) . . ? 
 C109 C114 H114 118.5 . . ? 
 C111 C112 C113 122.6(8) . . ? 
 C111 C112 H112 118.7 . . ? 
 C113 C112 H112 118.7 . . ? 
 O16 C75 N21 112.5(8) . . ? 
 N20 C75 O16 119.1(8) . . ? 
 N20 C75 N21 128.3(8) . . ? 
 C114 C109 C106 124.3(7) . . ? 
 C110 C109 C114 116.4(8) . . ? 
 C110 C109 C106 119.2(8) . . ? 
 C105 C106 C109 122.2(7) . . ? 
 C105 C106 C107 117.8(8) . . ? 
 C107 C106 C109 119.8(8) . . ? 
 C101 C100 O9 121.0(10) . . ? 
 C99 C100 O9 116.7(9) . . ? 
 C99 C100 C101 122.3(9) . . ? 
 C133 C138 H138 118.5 . . ? 
 C133 C138 C137 123.0(7) . . ? 
 C137 C138 H138 118.5 . . ? 
 C85 C90 H90 120.7 . . ? 
 C85 C90 C89 118.7(8) . . ? 
 C89 C90 H90 120.7 . . ? 
 N16 C52 O12 115.9(9) . . ? 
 N16 C52 N15 129.9(9) . . ? 
 N15 C52 O12 114.2(9) . . ? 
 C90 C85 C82 116.0(8) . . ? 
 C86 C85 C90 120.7(9) . . ? 
 C86 C85 C82 123.3(8) . . ? 
 C133 C134 H134 118.6 . . ? 
 C133 C134 C135 122.8(8) . . ? 
 C135 C134 H134 118.6 . . ? 
 C76 N24 C78 110.0(8) . . ? 
 N4 C23 O3 119.8(9) . . ? 
 N4 C23 N5 128.0(9) . . ? 
 N5 C23 O3 112.1(8) . . ? 
 C143 C142 O17 121.1(7) . . ? 
 C143 C142 C141 121.8(8) . . ? 
 C141 C142 O17 117.1(8) . . ? 
 C138 C137 C145 123.3(7) . . ? 
 C138 C137 C136 116.0(8) . . ? 
 C136 C137 C145 120.7(7) . . ? 
 C7 N1 C1 117.1(8) . . ? 
 C85 C86 H86 119.5 . . ? 
 C85 C86 C87 121.1(8) . . ? 
 C87 C86 H86 119.5 . . ? 
 C162 C157 C154 121.5(8) . . ? 
 C158 C157 C162 118.8(8) . . ? 
 C158 C157 C154 119.6(8) . . ? 
 C107 C108 H108 120.0 . . ? 
 C107 C108 C103 120.1(8) . . ? 
 C103 C108 H108 120.0 . . ? 
 O11 C51 N14 119.1(8) . . ? 
 O11 C51 N15 116.2(7) . . ? 
 N14 C51 N15 124.4(8) . . ? 
 C117 C118 O16 119.2(10) . . ? 
 C117 C118 C119 124.2(8) . . ? 
 C119 C118 O16 116.6(8) . . ? 
 C174 C173 H173 122.4 . . ? 
 C174 C173 C172 115.2(11) . . ? 
 C172 C173 H173 122.4 . . ? 
 C87 C88 H88 118.3 . . ? 
 C87 C88 C89 123.4(8) . . ? 
 C89 C88 H88 118.3 . . ? 
 C111 C110 H110 118.4 . . ? 
 C109 C110 C111 123.2(9) . . ? 
 C109 C110 H110 118.4 . . ? 
 C130 C131 H131 120.2 . . ? 
 C132 C131 C130 119.7(8) . . ? 
 C132 C131 H131 120.2 . . ? 
 C26 N8 C24 111.3(9) . . ? 
 N18 C58 H58 108.9 . . ? 
 N18 C58 C53 109.5(7) . . ? 
 N18 C58 C57 109.9(8) . . ? 
 C53 C58 H58 108.9 . . ? 
 C57 C58 H58 108.9 . . ? 
 C57 C58 C53 110.6(9) . . ? 
 C147 C148 O11 116.7(8) . . ? 
 C149 C148 O11 118.0(9) . . ? 
 C149 C148 C147 124.9(8) . . ? 
 N18 C66 C67 120.5(9) . . ? 
 N18 C66 H66 119.7 . . ? 
 C67 C66 H66 119.7 . . ? 
 C134 C135 C139 121.6(8) . . ? 
 C136 C135 C139 119.4(7) . . ? 
 C136 C135 C134 118.6(8) . . ? 
 C106 C105 H105 118.8 . . ? 
 C104 C105 C106 122.5(8) . . ? 
 C104 C105 H105 118.8 . . ? 
 C115 C120 H120 118.5 . . ? 
 C115 C120 C119 123.1(9) . . ? 
 C119 C120 H120 118.5 . . ? 
 C127 C132 C131 122.8(8) . . ? 
 C127 C132 H132 118.6 . . ? 
 C131 C132 H132 118.6 . . ? 
 C86 C87 C91 121.7(8) . . ? 
 C88 C87 C86 118.1(8) . . ? 
 C88 C87 C91 120.2(8) . . ? 
 C137 C136 H136 119.4 . . ? 
 C135 C136 C137 121.2(7) . . ? 
 C135 C136 H136 119.4 . . ? 
 O14 C76 N22 118.5(10) . . ? 
 N24 C76 O14 111.4(8) . . ? 
 N24 C76 N22 130.1(9) . . ? 
 C145 C146 H146 118.8 . . ? 
 C145 C146 C147 122.5(9) . . ? 
 C147 C146 H146 118.8 . . ? 
 C125 C124 O10 113.1(9) . . ? 
 C123 C124 O10 122.1(8) . . ? 
 C123 C124 C125 124.8(9) . . ? 
 C59 N17 C53 117.0(8) . . ? 
 C62 C63 O13 115.5(9) . . ? 
 C64 C63 O13 120.3(9) . . ? 
 C64 C63 C62 122.3(8) . . ? 
 C126 C121 C113 116.9(8) . . ? 
 C122 C121 C113 121.1(8) . . ? 
 C122 C121 C126 122.0(8) . . ? 
 C36 C37 O7 118.2(10) . . ? 
 C36 C37 C38 121.3(10) . . ? 
 C38 C37 O7 119.5(10) . . ? 
 C106 C107 H107 120.5 . . ? 
 C108 C107 C106 118.9(8) . . ? 
 C108 C107 H107 120.5 . . ? 
 N14 C50 O8 117.7(8) . . ? 
 N16 C50 N14 128.5(8) . . ? 
 N16 C50 O8 113.8(7) . . ? 
 N4 C22 O2 120.0(8) . . ? 
 N4 C22 N3 128.2(9) . . ? 
 O2 C22 N3 111.8(8) . . ? 
 C105 C104 H104 119.7 . . ? 
 C103 C104 C105 120.7(9) . . ? 
 C103 C104 H104 119.7 . . ? 
 C108 C103 O3 119.2(8) . . ? 
 C104 C103 O3 121.0(9) . . ? 
 C104 C103 C108 119.8(8) . . ? 
 C83 C82 C85 124.2(8) . . ? 
 C83 C82 C81 117.0(8) . . ? 
 C81 C82 C85 118.8(8) . . ? 
 C139 C140 H140 119.2 . . ? 
 C141 C140 C139 121.6(8) . . ? 
 C141 C140 H140 119.2 . . ? 
 C23 N5 C21 111.0(8) . . ? 
 C174 C169 C161 124.2(8) . . ? 
 C174 C169 C170 115.6(8) . . ? 
 C170 C169 C161 120.2(9) . . ? 
 N7 C26 O6 116.5(8) . . ? 
 N7 C26 N8 129.2(10) . . ? 
 N8 C26 O6 114.3(9) . . ? 
 C142 C143 H143 119.9 . . ? 
 C142 C143 C144 120.1(8) . . ? 
 C144 C143 H143 119.9 . . ? 
 C145 C150 H150 119.8 . . ? 
 C149 C150 C145 120.5(9) . . ? 
 C149 C150 H150 119.8 . . ? 
 C173 C174 C169 125.8(10) . . ? 
 C173 C174 H174 117.1 . . ? 
 C169 C174 H174 117.1 . . ? 
 O1 C21 N5 120.1(9) . . ? 
 N3 C21 O1 110.8(10) . . ? 
 N3 C21 N5 128.9(9) . . ? 
 C19 C18 O4 116.3(9) . . ? 
 C17 C18 O4 118.5(9) . . ? 
 C17 C18 C19 123.7(11) . . ? 
 C118 C117 H117 120.3 . . ? 
 C118 C117 C116 119.3(10) . . ? 
 C116 C117 H117 120.3 . . ? 
 C124 C125 H125 121.6 . . ? 
 C124 C125 C126 116.7(10) . . ? 
 C126 C125 H125 121.6 . . ? 
 C91 C96 H96 120.9 . . ? 
 C91 C96 C95 118.2(10) . . ? 
 C95 C96 H96 120.9 . . ? 
 C165 C166 O18 119.9(11) . . ? 
 C167 C166 O18 117.9(10) . . ? 
 C167 C166 C165 122.2(9) . . ? 
 C169 C170 H170 120.0 . . ? 
 C171 C170 C169 120.0(9) . . ? 
 C171 C170 H170 120.0 . . ? 
 C139 C144 H144 119.3 . . ? 
 C143 C144 C139 121.5(9) . . ? 
 C143 C144 H144 119.3 . . ? 
 C130 C129 H129 117.8 . . ? 
 C128 C129 C130 124.4(8) . . ? 
 C128 C129 H129 117.8 . . ? 
 C14 N2 C6 120.3(9) . . ? 
 C58 C53 H53 110.0 . . ? 
 N17 C53 C58 105.9(7) . . ? 
 N17 C53 H53 110.0 . . ? 
 C54 C53 C58 111.5(8) . . ? 
 C54 C53 N17 109.4(7) . . ? 
 C54 C53 H53 110.0 . . ? 
 C90 C89 C97 120.9(8) . . ? 
 C88 C89 C90 117.8(7) . . ? 
 C88 C89 C97 120.9(8) . . ? 
 N13 C47 O7 116.6(9) . . ? 
 N11 C47 O7 111.0(8) . . ? 
 N11 C47 N13 132.3(9) . . ? 
 C121 C126 C125 118.8(9) . . ? 
 C121 C126 H126 120.6 . . ? 
 C125 C126 H126 120.6 . . ? 
 O12 C172 C173 114.5(9) . . ? 
 C171 C172 O12 121.9(9) . . ? 
 C171 C172 C173 123.5(10) . . ? 
 N11 C48 O9 115.0(8) . . ? 
 N12 C48 O9 116.2(8) . . ? 
 N12 C48 N11 128.8(9) . . ? 
 N13 C49 O10 111.6(10) . . ? 
 N12 C49 N13 128.3(9) . . ? 
 N12 C49 O10 120.0(9) . . ? 
 C148 C147 C146 116.4(9) . . ? 
 C148 C147 H147 121.8 . . ? 
 C146 C147 H147 121.8 . . ? 
 C163 C168 H168 120.6 . . ? 
 C163 C168 C167 118.8(10) . . ? 
 C167 C168 H168 120.6 . . ? 
 N6 C24 N8 127.4(9) . . ? 
 O4 C24 N6 119.5(11) . . ? 
 O4 C24 N8 113.1(10) . . ? 
 C170 C171 H171 120.0 . . ? 
 C172 C171 C170 119.9(10) . . ? 
 C172 C171 H171 120.0 . . ? 
 C79 C84 H84 120.1 . . ? 
 C83 C84 H84 120.1 . . ? 
 C83 C84 C79 119.8(9) . . ? 
 C84 C79 O2 119.8(9) . . ? 
 C80 C79 O2 119.9(9) . . ? 
 C80 C79 C84 120.3(9) . . ? 
 C118 C119 C120 115.3(8) . . ? 
 C118 C119 H119 122.3 . . ? 
 C120 C119 H119 122.3 . . ? 
 C121 C122 H122 120.1 . . ? 
 C121 C122 C123 119.7(9) . . ? 
 C123 C122 H122 120.1 . . ? 
 C127 C128 H128 120.3 . . ? 
 C129 C128 C127 119.4(9) . . ? 
 C129 C128 H128 120.3 . . ? 
 C124 C123 C122 117.8(9) . . ? 
 C124 C123 H123 121.1 . . ? 
 C122 C123 H123 121.1 . . ? 
 C161 C162 C157 118.5(8) . . ? 
 C161 C162 H162 120.8 . . ? 
 C157 C162 H162 120.8 . . ? 
 C153 C154 C157 121.4(8) . . ? 
 C153 C154 C155 119.0(9) . . ? 
 C155 C154 C157 119.6(8) . . ? 
 C142 C141 H141 120.4 . . ? 
 C140 C141 C142 119.2(9) . . ? 
 C140 C141 H141 120.4 . . ? 
 C160 C159 C163 121.7(8) . . ? 
 C160 C159 C158 118.6(8) . . ? 
 C158 C159 C163 119.7(9) . . ? 
 C102 C97 C89 118.0(8) . . ? 
 C98 C97 C89 119.5(9) . . ? 
 C98 C97 C102 122.5(8) . . ? 
 C65 C60 C61 116.4(8) . . ? 
 C65 C60 C59 119.8(10) . . ? 
 C61 C60 C59 123.2(10) . . ? 
 C71 C70 O14 121.8(9) . . ? 
 C69 C70 O14 115.1(9) . . ? 
 C69 C70 C71 122.9(9) . . ? 
 C37 C36 H36 119.2 . . ? 
 C37 C36 C35 121.6(10) . . ? 
 C35 C36 H36 119.2 . . ? 
 C12 C13 H13 120.4 . . ? 
 C8 C13 H13 120.4 . . ? 
 C8 C13 C12 119.1(10) . . ? 
 C67 C72 H72 119.1 . . ? 
 C71 C72 C67 121.8(9) . . ? 
 C71 C72 H72 119.1 . . ? 
 O8 C44 C43 118.5(10) . . ? 
 C45 C44 O8 117.3(10) . . ? 
 C45 C44 C43 123.3(10) . . ? 
 C95 C94 O15 119.2(9) . . ? 
 C95 C94 C93 125.2(9) . . ? 
 C93 C94 O15 115.5(9) . . ? 
 C70 C71 H71 120.7 . . ? 
 C72 C71 C70 118.7(10) . . ? 
 C72 C71 H71 120.7 . . ? 
 C148 C149 C150 117.2(9) . . ? 
 C148 C149 H149 121.4 . . ? 
 C150 C149 H149 121.4 . . ? 
 C96 C91 C87 119.3(9) . . ? 
 C96 C91 C92 123.0(9) . . ? 
 C92 C91 C87 117.5(9) . . ? 
 C161 C160 C159 122.8(9) . . ? 
 C161 C160 H160 118.6 . . ? 
 C159 C160 H160 118.6 . . ? 
 C82 C83 H83 117.7 . . ? 
 C84 C83 C82 124.5(9) . . ? 
 C84 C83 H83 117.7 . . ? 
 C14 C15 C20 123.9(9) . . ? 
 C14 C15 C16 122.7(9) . . ? 
 C16 C15 C20 112.7(10) . . ? 
 C115 C116 C117 120.1(9) . . ? 
 C115 C116 H116 119.9 . . ? 
 C117 C116 H116 119.9 . . ? 
 C165 C164 H164 118.6 . . ? 
 C163 C164 H164 118.6 . . ? 
 C163 C164 C165 122.7(9) . . ? 
 C33 N9 C27 120.8(11) . . ? 
 C42 C41 C40 121.7(10) . . ? 
 C42 C41 C46 119.4(10) . . ? 
 C46 C41 C40 118.8(10) . . ? 
 C166 C165 C164 116.1(10) . . ? 
 C166 C165 H165 121.9 . . ? 
 C164 C165 H165 121.9 . . ? 
 C13 C12 H12 119.0 . . ? 
 C11 C12 C13 122.0(10) . . ? 
 C11 C12 H12 119.0 . . ? 
 C151 C156 H156 119.8 . . ? 
 C151 C156 C155 120.5(10) . . ? 
 C155 C156 H156 119.8 . . ? 
 C67 C68 H68 117.4 . . ? 
 C67 C68 C69 125.1(10) . . ? 
 C69 C68 H68 117.4 . . ? 
 C60 C65 H65 118.1 . . ? 
 C64 C65 C60 123.8(10) . . ? 
 C64 C65 H65 118.1 . . ? 
 N1 C7 H7 115.7 . . ? 
 N1 C7 C8 128.5(9) . . ? 
 C8 C7 H7 115.7 . . ? 
 C36 C35 H35 120.1 . . ? 
 C34 C35 C36 119.8(9) . . ? 
 C34 C35 H35 120.1 . . ? 
 C96 C95 H95 120.7 . . ? 
 C94 C95 C96 118.6(10) . . ? 
 C94 C95 H95 120.7 . . ? 
 C168 C163 C159 117.2(9) . . ? 
 C168 C163 C164 118.8(8) . . ? 
 C164 C163 C159 123.9(9) . . ? 
 C60 C61 H61 120.4 . . ? 
 C62 C61 C60 119.2(10) . . ? 
 C62 C61 H61 120.4 . . ? 
 N17 C59 C60 124.7(10) . . ? 
 N17 C59 H59 117.7 . . ? 
 C60 C59 H59 117.7 . . ? 
 C97 C102 H102 122.6 . . ? 
 C101 C102 C97 114.9(9) . . ? 
 C101 C102 H102 122.6 . . ? 
 N2 C14 C15 126.9(9) . . ? 
 N2 C14 H14 116.5 . . ? 
 C15 C14 H14 116.5 . . ? 
 C18 C19 H19 122.3 . . ? 
 C18 C19 C20 115.4(10) . . ? 
 C20 C19 H19 122.3 . . ? 
 O6 C151 C152 114.6(9) . . ? 
 C156 C151 O6 121.6(9) . . ? 
 C156 C151 C152 123.8(9) . . ? 
 C70 C69 C68 113.8(10) . . ? 
 C70 C69 H69 123.1 . . ? 
 C68 C69 H69 123.1 . . ? 
 C166 C167 C168 121.3(10) . . ? 
 C166 C167 H167 119.3 . . ? 
 C168 C167 H167 119.3 . . ? 
 C79 C80 H80 120.7 . . ? 
 C79 C80 C81 118.6(9) . . ? 
 C81 C80 H80 120.7 . . ? 
 C13 C8 C7 121.2(10) . . ? 
 C13 C8 C9 119.9(9) . . ? 
 C7 C8 C9 118.9(9) . . ? 
 C157 C158 C159 120.0(9) . . ? 
 C157 C158 H158 120.0 . . ? 
 C159 C158 H158 120.0 . . ? 
 C44 C43 H43 122.2 . . ? 
 C42 C43 C44 115.6(11) . . ? 
 C42 C43 H43 122.2 . . ? 
 C63 C62 C61 120.2(9) . . ? 
 C63 C62 H62 119.9 . . ? 
 C61 C62 H62 119.9 . . ? 
 C82 C81 C80 119.6(9) . . ? 
 C82 C81 H81 120.2 . . ? 
 C80 C81 H81 120.2 . . ? 
 C100 C101 C102 122.9(10) . . ? 
 C100 C101 H101 118.5 . . ? 
 C102 C101 H101 118.5 . . ? 
 C91 C92 H92 120.7 . . ? 
 C91 C92 C93 118.7(10) . . ? 
 C93 C92 H92 120.7 . . ? 
 C35 C34 C33 122.0(10) . . ? 
 C35 C34 C39 119.0(11) . . ? 
 C39 C34 C33 118.5(10) . . ? 
 C40 N10 C32 118.8(10) . . ? 
 C18 C17 H17 121.1 . . ? 
 C18 C17 C16 117.8(10) . . ? 
 C16 C17 H17 121.1 . . ? 
 N2 C6 H6 108.1 . . ? 
 N2 C6 C1 109.8(8) . . ? 
 N2 C6 C5 108.9(10) . . ? 
 C1 C6 H6 108.1 . . ? 
 C5 C6 H6 108.1 . . ? 
 C5 C6 C1 113.8(10) . . ? 
 N9 C33 C34 122.1(11) . . ? 
 N9 C33 H33 119.0 . . ? 
 C34 C33 H33 119.0 . . ? 
 N9 C27 H27 106.5 . . ? 
 N9 C27 C32 113.0(9) . . ? 
 N9 C27 C28 111.1(10) . . ? 
 C32 C27 H27 106.5 . . ? 
 C32 C27 C28 112.8(11) . . ? 
 C28 C27 H27 106.5 . . ? 
 C15 C20 C19 125.8(9) . . ? 
 C15 C20 H20 117.1 . . ? 
 C19 C20 H20 117.1 . . ? 
 C94 C93 C92 116.3(10) . . ? 
 C94 C93 H93 121.8 . . ? 
 C92 C93 H93 121.8 . . ? 
 C41 C42 C43 123.3(12) . . ? 
 C41 C42 H42 118.3 . . ? 
 C43 C42 H42 118.3 . . ? 
 C37 C38 H38 120.4 . . ? 
 C39 C38 C37 119.1(10) . . ? 
 C39 C38 H38 120.4 . . ? 
 C154 C153 H153 118.1 . . ? 
 C154 C153 C152 123.8(10) . . ? 
 C152 C153 H153 118.1 . . ? 
 C154 C155 H155 120.3 . . ? 
 C156 C155 C154 119.5(10) . . ? 
 C156 C155 H155 120.3 . . ? 
 C151 C152 H152 123.4 . . ? 
 C153 C152 C151 113.3(10) . . ? 
 C153 C152 H152 123.4 . . ? 
 C63 C64 C65 117.5(9) . . ? 
 C63 C64 H64 121.2 . . ? 
 C65 C64 H64 121.2 . . ? 
 C58 C57 H57A 109.5 . . ? 
 C58 C57 H57B 109.5 . . ? 
 H57A C57 H57B 108.1 . . ? 
 C56 C57 C58 110.8(9) . . ? 
 C56 C57 H57A 109.5 . . ? 
 C56 C57 H57B 109.5 . . ? 
 C100 C99 H99 119.0 . . ? 
 C100 C99 C98 121.9(10) . . ? 
 C98 C99 H99 119.0 . . ? 
 N1 C1 C6 111.8(8) . . ? 
 N1 C1 H1 109.6 . . ? 
 N1 C1 C2 107.0(9) . . ? 
 C6 C1 H1 109.6 . . ? 
 C2 C1 C6 109.0(8) . . ? 
 C2 C1 H1 109.6 . . ? 
 C41 C40 H40 117.1 . . ? 
 N10 C40 C41 125.7(11) . . ? 
 N10 C40 H40 117.1 . . ? 
 C53 C54 H54A 109.0 . . ? 
 C53 C54 H54B 109.0 . . ? 
 H54A C54 H54B 107.8 . . ? 
 C55 C54 C53 112.8(9) . . ? 
 C55 C54 H54A 109.0 . . ? 
 C55 C54 H54B 109.0 . . ? 
 C15 C16 C17 124.1(10) . . ? 
 C15 C16 H16 117.9 . . ? 
 C17 C16 H16 117.9 . . ? 
 C12 C11 O1 123.5(11) . . ? 
 C12 C11 C10 122.6(11) . . ? 
 C10 C11 O1 113.7(10) . . ? 
 N10 C32 C27 108.5(10) . . ? 
 N10 C32 H32 109.2 . . ? 
 N10 C32 C31 108.4(9) . . ? 
 C27 C32 H32 109.2 . . ? 
 C27 C32 C31 112.3(10) . . ? 
 C31 C32 H32 109.2 . . ? 
 C41 C46 H46 120.5 . . ? 
 C41 C46 C45 119.1(11) . . ? 
 C45 C46 H46 120.5 . . ? 
 C1 C2 H2A 109.0 . . ? 
 C1 C2 H2B 109.0 . . ? 
 H2A C2 H2B 107.8 . . ? 
 C3 C2 C1 113.0(10) . . ? 
 C3 C2 H2A 109.0 . . ? 
 C3 C2 H2B 109.0 . . ? 
 C11 C10 H10 119.8 . . ? 
 C11 C10 C9 120.3(10) . . ? 
 C9 C10 H10 119.8 . . ? 
 C97 C98 C99 115.5(10) . . ? 
 C97 C98 H98 122.2 . . ? 
 C99 C98 H98 122.2 . . ? 
 C54 C55 H55A 109.9 . . ? 
 C54 C55 H55B 109.9 . . ? 
 C54 C55 C56 109.0(9) . . ? 
 H55A C55 H55B 108.3 . . ? 
 C56 C55 H55A 109.9 . . ? 
 C56 C55 H55B 109.9 . . ? 
 C8 C9 H9 122.1 . . ? 
 C10 C9 C8 115.9(10) . . ? 
 C10 C9 H9 122.1 . . ? 
 C57 C56 C55 112.1(10) . . ? 
 C57 C56 H56A 109.2 . . ? 
 C57 C56 H56B 109.2 . . ? 
 C55 C56 H56A 109.2 . . ? 
 C55 C56 H56B 109.2 . . ? 
 H56A C56 H56B 107.9 . . ? 
 C2 C3 H3A 110.3 . . ? 
 C2 C3 H3B 110.3 . . ? 
 H3A C3 H3B 108.6 . . ? 
 C4 C3 C2 107.0(10) . . ? 
 C4 C3 H3A 110.3 . . ? 
 C4 C3 H3B 110.3 . . ? 
 C34 C39 H39 120.8 . . ? 
 C38 C39 C34 118.5(12) . . ? 
 C38 C39 H39 120.8 . . ? 
 C44 C45 C46 119.1(11) . . ? 
 C44 C45 H45 120.5 . . ? 
 C46 C45 H45 120.5 . . ? 
 C6 C5 H5A 110.0 . . ? 
 C6 C5 H5B 110.0 . . ? 
 C6 C5 C4 108.5(11) . . ? 
 H5A C5 H5B 108.4 . . ? 
 C4 C5 H5A 110.0 . . ? 
 C4 C5 H5B 110.0 . . ? 
 C3 C4 C5 115.6(11) . . ? 
 C3 C4 H4A 108.4 . . ? 
 C3 C4 H4B 108.4 . . ? 
 C5 C4 H4A 108.4 . . ? 
 C5 C4 H4B 108.4 . . ? 
 H4A C4 H4B 107.4 . . ? 
 C27 C28 H28A 109.4 . . ? 
 C27 C28 H28B 109.4 . . ? 
 C27 C28 C29 111.0(11) . . ? 
 H28A C28 H28B 108.0 . . ? 
 C29 C28 H28A 109.4 . . ? 
 C29 C28 H28B 109.4 . . ? 
 C32 C31 H31A 108.8 . . ? 
 C32 C31 H31B 108.8 . . ? 
 H31A C31 H31B 107.7 . . ? 
 C30 C31 C32 113.9(12) . . ? 
 C30 C31 H31A 108.8 . . ? 
 C30 C31 H31B 108.8 . . ? 
 Cl12 C4S Cl10 113.7(12) . . ? 
 Cl12 C4S H4S 108.3 . . ? 
 Cl12 C4S Cl11 118.7(13) . . ? 
 Cl10 C4S H4S 108.3 . . ? 
 Cl11 C4S Cl10 98.7(10) . . ? 
 Cl11 C4S H4S 108.3 . . ? 
 C28 C29 H29A 108.2 . . ? 
 C28 C29 H29B 108.2 . . ? 
 H29A C29 H29B 107.3 . . ? 
 C30 C29 C28 116.5(13) . . ? 
 C30 C29 H29A 108.2 . . ? 
 C30 C29 H29B 108.2 . . ? 
 Cl7 C3S H3S 112.0 . . ? 
 Cl9 C3S Cl7 115.5(9) . . ? 
 Cl9 C3S Cl8 103.4(12) . . ? 
 Cl9 C3S H3S 112.0 . . ? 
 Cl8 C3S Cl7 101.2(11) . . ? 
 Cl8 C3S H3S 112.0 . . ? 
 Cl15 C5S Cl14 130.0(13) . . ? 
 Cl15 C5S Cl13 108.6(10) . . ? 
 Cl15 C5S H5S 105.2 . . ? 
 Cl14 C5S Cl13 100.5(9) . . ? 
 Cl14 C5S H5S 105.2 . . ? 
 Cl13 C5S H5S 105.2 . . ? 
 Cl18 C6S Cl17 106.5(8) . . ? 
 Cl18 C6S Cl16 109.7(8) . . ? 
 Cl18 C6S H6S 107.7 . . ? 
 Cl17 C6S Cl16 117.3(9) . . ? 
 Cl17 C6S H6S 107.7 . . ? 
 Cl16 C6S H6S 107.7 . . ? 
 C31 C30 H30A 112.3 . . ? 
 C31 C30 H30B 112.3 . . ? 
 C29 C30 C31 97.1(13) . . ? 
 C29 C30 H30A 112.3 . . ? 
 C29 C30 H30B 112.3 . . ? 
 H30A C30 H30B 109.9 . . ? 
 Cl6 C2S Cl4 104.1(15) . . ? 
 Cl6 C2S H2S 111.1 . . ? 
 Cl5 C2S Cl6 114.2(18) . . ? 
 Cl5 C2S Cl4 105.0(15) . . ? 
 Cl5 C2S H2S 111.1 . . ? 
 Cl4 C2S H2S 111.1 . . ? 
 Cl3 C1S Cl2 99.7(13) . . ? 
 Cl3 C1S H1S 113.2 . . ? 
 Cl2 C1S H1S 113.2 . . ? 
 Cl1 C1S Cl3 110.0(15) . . ? 
 Cl1 C1S Cl2 106.7(15) . . ? 
 Cl1 C1S H1S 113.2 . . ? 
  
loop_ 
  _geom_hbond_atom_site_label_D 
  _geom_hbond_atom_site_label_H 
  _geom_hbond_atom_site_label_A 
  _geom_hbond_distance_DH 
  _geom_hbond_distance_HA 
  _geom_hbond_distance_DA 
  _geom_hbond_angle_DHA 
  _geom_hbond_site_symmetry_A 
 C1S H1S N3 1.00 2.24 3.17(3) 154.5 . 
  
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 
 O17 C77 N23 C78 180.0(8) . . . . ? 
 O17 C77 N22 C76 -179.5(8) . . . . ? 
 O17 C142 C143 C144 -177.8(8) . . . . ? 
 O17 C142 C141 C140 179.0(8) . . . . ? 
 O15 C94 C95 C96 -179.2(8) . . . . ? 
 O15 C94 C93 C92 178.8(8) . . . . ? 
 O5 C127 C132 C131 179.0(9) . . . . ? 
 O5 C127 C128 C129 180.0(9) . . . . ? 
 O11 C148 C147 C146 176.4(7) . . . . ? 
 O11 C148 C149 C150 -176.1(7) . . . . ? 
 O16 C118 C117 C116 -178.3(8) . . . . ? 
 O16 C118 C119 C120 179.6(7) . . . . ? 
 O7 C37 C36 C35 171.1(7) . . . . ? 
 O7 C37 C38 C39 -175.1(9) . . . . ? 
 O12 C172 C171 C170 -175.4(8) . . . . ? 
 O9 C100 C101 C102 -176.4(8) . . . . ? 
 O9 C100 C99 C98 177.1(10) . . . . ? 
 O14 C70 C71 C72 173.7(8) . . . . ? 
 O14 C70 C69 C68 -175.5(8) . . . . ? 
 O1 C11 C10 C9 174.3(11) . . . . ? 
 O18 C78 N23 C77 -177.5(8) . . . . ? 
 O18 C78 N24 C76 -179.4(8) . . . . ? 
 O18 C166 C165 C164 179.2(8) . . . . ? 
 O18 C166 C167 C168 -180.0(9) . . . . ? 
 O3 C23 N5 C21 -177.9(7) . . . . ? 
 C139 C135 C136 C137 -180.0(7) . . . . ? 
 C139 C140 C141 C142 -1.8(14) . . . . ? 
 N18 C58 C53 N17 -64.2(9) . . . . ? 
 N18 C58 C53 C54 176.8(8) . . . . ? 
 N18 C58 C57 C56 -175.2(10) . . . . ? 
 O13 C63 C62 C61 170.9(9) . . . . ? 
 O13 C63 C64 C65 -169.2(8) . . . . ? 
 O10 C124 C125 C126 -179.8(7) . . . . ? 
 O10 C124 C123 C122 -179.4(7) . . . . ? 
 O4 C18 C19 C20 171.1(9) . . . . ? 
 O4 C18 C17 C16 -173.4(9) . . . . ? 
 C67 C72 C71 C70 1.2(14) . . . . ? 
 C67 C68 C69 C70 2.1(15) . . . . ? 
 C73 N21 C75 O16 179.8(8) . . . . ? 
 C73 N21 C75 N20 4.6(15) . . . . ? 
 C73 N19 C74 O15 -174.1(8) . . . . ? 
 C73 N19 C74 N20 4.8(14) . . . . ? 
 C73 O13 C63 C62 111.0(9) . . . . ? 
 C73 O13 C63 C64 -84.0(11) . . . . ? 
 C111 C115 C120 C119 -179.7(8) . . . . ? 
 C111 C115 C116 C117 -178.9(8) . . . . ? 
 C74 O15 C94 C95 90.3(11) . . . . ? 
 C74 O15 C94 C93 -88.1(10) . . . . ? 
 C74 N19 C73 N21 -7.7(13) . . . . ? 
 C74 N19 C73 O13 176.2(8) . . . . ? 
 C74 N20 C75 O16 178.0(8) . . . . ? 
 C74 N20 C75 N21 -7.1(15) . . . . ? 
 O8 C44 C43 C42 -169.8(8) . . . . ? 
 O8 C44 C45 C46 167.5(10) . . . . ? 
 N4 C23 N5 C21 4.4(13) . . . . ? 
 C113 C114 C109 C106 -178.4(8) . . . . ? 
 C113 C114 C109 C110 2.8(12) . . . . ? 
 C113 C121 C126 C125 -174.1(7) . . . . ? 
 C113 C121 C122 C123 174.7(7) . . . . ? 
 C133 C130 C131 C132 179.6(8) . . . . ? 
 C133 C130 C129 C128 179.5(9) . . . . ? 
 C133 C138 C137 C145 177.4(7) . . . . ? 
 C133 C138 C137 C136 -2.7(11) . . . . ? 
 C133 C134 C135 C139 179.1(7) . . . . ? 
 C133 C134 C135 C136 5.2(12) . . . . ? 
 C130 C133 C138 C137 179.6(7) . . . . ? 
 C130 C133 C134 C135 179.3(7) . . . . ? 
 C130 C131 C132 C127 2.9(15) . . . . ? 
 C130 C129 C128 C127 -0.8(15) . . . . ? 
 O2 C79 C80 C81 178.8(9) . . . . ? 
 O6 C151 C152 C153 175.4(9) . . . . ? 
 C77 O17 C142 C143 79.5(10) . . . . ? 
 C77 O17 C142 C141 -101.5(9) . . . . ? 
 C77 N22 C76 O14 178.6(9) . . . . ? 
 C77 N22 C76 N24 -2.0(14) . . . . ? 
 C78 O18 C166 C165 84.4(11) . . . . ? 
 C78 O18 C166 C167 -98.5(11) . . . . ? 
 C78 N24 C76 O14 178.3(8) . . . . ? 
 C78 N24 C76 N22 -1.2(15) . . . . ? 
 C25 O5 C127 C132 -82.0(11) . . . . ? 
 C25 O5 C127 C128 101.0(10) . . . . ? 
 C25 N6 C24 O4 177.0(8) . . . . ? 
 C25 N6 C24 N8 -0.3(13) . . . . ? 
 C25 N7 C26 O6 177.6(8) . . . . ? 
 C25 N7 C26 N8 -6.0(14) . . . . ? 
 C145 C137 C136 C135 -175.4(8) . . . . ? 
 C145 C146 C147 C148 -1.9(12) . . . . ? 
 C145 C150 C149 C148 1.5(13) . . . . ? 
 N23 C77 N22 C76 5.6(13) . . . . ? 
 N23 C78 N24 C76 1.6(14) . . . . ? 
 C161 C169 C174 C173 179.5(8) . . . . ? 
 C161 C169 C170 C171 -179.6(8) . . . . ? 
 C115 C111 C112 C113 -177.3(8) . . . . ? 
 C115 C111 C110 C109 178.1(7) . . . . ? 
 C115 C120 C119 C118 -1.2(12) . . . . ? 
 N22 C77 N23 C78 -5.5(13) . . . . ? 
 C127 O5 C25 N6 172.1(8) . . . . ? 
 C127 O5 C25 N7 -5.1(12) . . . . ? 
 C114 C113 C112 C111 -0.2(12) . . . . ? 
 C114 C113 C121 C126 37.5(11) . . . . ? 
 C114 C113 C121 C122 -141.1(9) . . . . ? 
 C114 C109 C106 C105 -141.7(9) . . . . ? 
 C114 C109 C106 C107 33.9(12) . . . . ? 
 C114 C109 C110 C111 -1.1(12) . . . . ? 
 C112 C111 C115 C120 36.1(12) . . . . ? 
 C112 C111 C115 C116 -144.3(9) . . . . ? 
 C112 C111 C110 C109 -1.0(12) . . . . ? 
 C112 C113 C114 C109 -2.2(12) . . . . ? 
 C112 C113 C121 C126 -142.6(8) . . . . ? 
 C112 C113 C121 C122 38.7(11) . . . . ? 
 C75 O16 C118 C117 92.4(11) . . . . ? 
 C75 O16 C118 C119 -86.9(10) . . . . ? 
 C75 N21 C73 N19 3.7(13) . . . . ? 
 C75 N21 C73 O13 179.5(8) . . . . ? 
 C75 N20 C74 O15 -179.3(9) . . . . ? 
 C75 N20 C74 N19 1.8(14) . . . . ? 
 C109 C106 C105 C104 -178.4(9) . . . . ? 
 C109 C106 C107 C108 -179.9(9) . . . . ? 
 C106 C109 C110 C111 -179.9(7) . . . . ? 
 C106 C105 C104 C103 -3.8(16) . . . . ? 
 C100 O9 C48 N11 172.4(9) . . . . ? 
 C100 O9 C48 N12 -5.3(13) . . . . ? 
 C100 C99 C98 C97 -0.2(19) . . . . ? 
 C138 C133 C130 C131 32.4(11) . . . . ? 
 C138 C133 C130 C129 -147.5(9) . . . . ? 
 C138 C133 C134 C135 -3.1(12) . . . . ? 
 C138 C137 C136 C135 4.7(12) . . . . ? 
 C90 C85 C86 C87 -2.5(13) . . . . ? 
 C90 C85 C82 C83 31.3(13) . . . . ? 
 C90 C85 C82 C81 -146.3(9) . . . . ? 
 C90 C89 C97 C102 45.3(12) . . . . ? 
 C90 C89 C97 C98 -133.0(10) . . . . ? 
 C52 O12 C172 C173 -89.7(10) . . . . ? 
 C52 O12 C172 C171 86.8(11) . . . . ? 
 C52 N16 C50 N14 -4.9(15) . . . . ? 
 C52 N16 C50 O8 176.8(8) . . . . ? 
 C52 N15 C51 O11 175.4(8) . . . . ? 
 C52 N15 C51 N14 1.7(12) . . . . ? 
 C85 C90 C89 C88 2.6(12) . . . . ? 
 C85 C90 C89 C97 175.9(8) . . . . ? 
 C85 C86 C87 C88 -0.9(13) . . . . ? 
 C85 C86 C87 C91 179.8(8) . . . . ? 
 C85 C82 C83 C84 -176.3(10) . . . . ? 
 C85 C82 C81 C80 179.6(9) . . . . ? 
 C134 C133 C130 C131 -150.1(8) . . . . ? 
 C134 C133 C130 C129 30.1(12) . . . . ? 
 C134 C133 C138 C137 1.9(12) . . . . ? 
 C134 C135 C136 C137 -6.0(12) . . . . ? 
 N24 C78 N23 C77 1.4(14) . . . . ? 
 C23 O3 C103 C108 92.4(10) . . . . ? 
 C23 O3 C103 C104 -89.2(11) . . . . ? 
 C23 N4 C22 O2 -177.2(7) . . . . ? 
 C23 N4 C22 N3 -0.3(13) . . . . ? 
 C23 N5 C21 O1 -178.7(8) . . . . ? 
 C23 N5 C21 N3 -5.0(13) . . . . ? 
 C142 O17 C77 N23 -4.2(11) . . . . ? 
 C142 O17 C77 N22 -179.4(7) . . . . ? 
 C142 C143 C144 C139 -0.9(14) . . . . ? 
 C137 C145 C146 C147 -180.0(7) . . . . ? 
 C137 C145 C150 C149 -179.8(8) . . . . ? 
 N1 C7 C8 C13 179.1(10) . . . . ? 
 N1 C7 C8 C9 -2.5(16) . . . . ? 
 N1 C1 C2 C3 -179.2(9) . . . . ? 
 C86 C85 C82 C83 -147.9(10) . . . . ? 
 C86 C85 C82 C81 34.5(14) . . . . ? 
 C86 C87 C91 C96 -138.3(9) . . . . ? 
 C86 C87 C91 C92 38.3(12) . . . . ? 
 C157 C154 C153 C152 179.3(10) . . . . ? 
 C157 C154 C155 C156 177.9(9) . . . . ? 
 C51 O11 C148 C147 -81.7(10) . . . . ? 
 C51 O11 C148 C149 91.9(10) . . . . ? 
 C51 N14 C50 N16 1.3(14) . . . . ? 
 C51 N14 C50 O8 179.6(8) . . . . ? 
 C51 N15 C52 O12 176.6(8) . . . . ? 
 C51 N15 C52 N16 -6.4(14) . . . . ? 
 C118 O16 C75 N21 175.5(8) . . . . ? 
 C118 O16 C75 N20 -8.8(13) . . . . ? 
 C118 C117 C116 C115 -1.6(15) . . . . ? 
 C173 C172 C171 C170 0.8(14) . . . . ? 
 C88 C87 C91 C96 42.5(12) . . . . ? 
 C88 C87 C91 C92 -140.9(9) . . . . ? 
 C88 C89 C97 C102 -141.6(9) . . . . ? 
 C88 C89 C97 C98 40.1(13) . . . . ? 
 C110 C111 C115 C120 -142.9(8) . . . . ? 
 C110 C111 C115 C116 36.7(12) . . . . ? 
 C110 C111 C112 C113 1.8(12) . . . . ? 
 C110 C109 C106 C105 37.0(12) . . . . ? 
 C110 C109 C106 C107 -147.4(8) . . . . ? 
 C131 C130 C129 C128 -0.3(14) . . . . ? 
 C58 N18 C66 C67 -178.6(7) . . . . ? 
 C58 C53 C54 C55 -58.3(12) . . . . ? 
 C58 C57 C56 C55 54.6(14) . . . . ? 
 C148 O11 C51 N14 167.0(8) . . . . ? 
 C148 O11 C51 N15 -7.1(12) . . . . ? 
 C66 N18 C58 C53 127.8(8) . . . . ? 
 C66 N18 C58 C57 -110.5(10) . . . . ? 
 C66 C67 C72 C71 -178.5(8) . . . . ? 
 C66 C67 C68 C69 176.8(9) . . . . ? 
 C135 C139 C140 C141 -174.2(9) . . . . ? 
 C135 C139 C144 C143 175.4(8) . . . . ? 
 C105 C106 C107 C108 -4.1(13) . . . . ? 
 C105 C104 C103 O3 -178.7(9) . . . . ? 
 C105 C104 C103 C108 -0.3(15) . . . . ? 
 C120 C115 C116 C117 0.7(13) . . . . ? 
 C132 C127 C128 C129 2.9(14) . . . . ? 
 C87 C88 C89 C90 -6.4(13) . . . . ? 
 C87 C88 C89 C97 -179.7(9) . . . . ? 
 C87 C91 C92 C93 -175.6(8) . . . . ? 
 C76 O14 C70 C71 84.7(11) . . . . ? 
 C76 O14 C70 C69 -99.4(11) . . . . ? 
 C146 C145 C137 C138 -145.3(8) . . . . ? 
 C146 C145 C137 C136 34.8(11) . . . . ? 
 C146 C145 C150 C149 -0.3(13) . . . . ? 
 C124 O10 C49 N13 179.2(8) . . . . ? 
 C124 O10 C49 N12 -2.6(13) . . . . ? 
 C124 C125 C126 C121 -2.7(12) . . . . ? 
 N17 C53 C54 C55 -175.1(10) . . . . ? 
 C63 O13 C73 N21 -0.1(13) . . . . ? 
 C63 O13 C73 N19 176.3(8) . . . . ? 
 C121 C113 C114 C109 177.6(8) . . . . ? 
 C121 C113 C112 C111 180.0(7) . . . . ? 
 C121 C122 C123 C124 1.3(13) . . . . ? 
 C37 O7 C47 N13 1.8(13) . . . . ? 
 C37 O7 C47 N11 -175.4(9) . . . . ? 
 C37 C36 C35 C34 -1.5(14) . . . . ? 
 C37 C38 C39 C34 9.3(17) . . . . ? 
 C107 C106 C105 C104 5.9(14) . . . . ? 
 C107 C108 C103 O3 -179.6(8) . . . . ? 
 C107 C108 C103 C104 2.0(14) . . . . ? 
 C50 N14 C51 O11 -173.2(8) . . . . ? 
 C50 N14 C51 N15 0.4(12) . . . . ? 
 C50 N16 C52 O12 -175.1(9) . . . . ? 
 C50 N16 C52 N15 7.8(16) . . . . ? 
 C50 O8 C44 C43 -96.4(11) . . . . ? 
 C50 O8 C44 C45 94.1(13) . . . . ? 
 C22 N4 C23 O3 -179.7(8) . . . . ? 
 C22 N4 C23 N5 -2.2(13) . . . . ? 
 C22 O2 C79 C84 -86.3(10) . . . . ? 
 C22 O2 C79 C80 93.5(11) . . . . ? 
 C22 N3 C21 O1 177.3(7) . . . . ? 
 C22 N3 C21 N5 3.1(13) . . . . ? 
 C103 O3 C23 N4 -9.9(11) . . . . ? 
 C103 O3 C23 N5 172.2(7) . . . . ? 
 C103 C108 C107 C106 0.3(14) . . . . ? 
 C82 C85 C86 C87 176.6(8) . . . . ? 
 C140 C139 C135 C134 39.9(11) . . . . ? 
 C140 C139 C135 C136 -146.3(8) . . . . ? 
 C140 C139 C144 C143 -2.5(12) . . . . ? 
 C169 C161 C162 C157 178.9(8) . . . . ? 
 C169 C161 C160 C159 -179.1(9) . . . . ? 
 C169 C170 C171 C172 -0.9(13) . . . . ? 
 C26 N7 C25 O5 178.0(8) . . . . ? 
 C26 N7 C25 N6 1.3(13) . . . . ? 
 C26 O6 C151 C156 90.6(12) . . . . ? 
 C26 O6 C151 C152 -87.6(11) . . . . ? 
 C26 N8 C24 N6 -3.3(13) . . . . ? 
 C26 N8 C24 O4 179.3(8) . . . . ? 
 C143 C142 C141 C140 -1.9(14) . . . . ? 
 C150 C145 C137 C138 34.1(11) . . . . ? 
 C150 C145 C137 C136 -145.8(8) . . . . ? 
 C150 C145 C146 C147 0.6(12) . . . . ? 
 C174 C173 C172 O12 175.7(7) . . . . ? 
 C174 C173 C172 C171 -0.8(13) . . . . ? 
 C174 C169 C170 C171 1.1(11) . . . . ? 
 C21 O1 C11 C12 -50.9(14) . . . . ? 
 C21 O1 C11 C10 134.1(10) . . . . ? 
 C21 N3 C22 N4 -0.2(12) . . . . ? 
 C21 N3 C22 O2 177.0(7) . . . . ? 
 C18 O4 C24 N6 15.3(12) . . . . ? 
 C18 O4 C24 N8 -167.1(8) . . . . ? 
 C18 C19 C20 C15 0.0(17) . . . . ? 
 C18 C17 C16 C15 5.4(17) . . . . ? 
 C117 C118 C119 C120 0.3(13) . . . . ? 
 C125 C124 C123 C122 0.4(14) . . . . ? 
 C96 C91 C92 C93 0.9(15) . . . . ? 
 C166 O18 C78 N23 -8.5(13) . . . . ? 
 C166 O18 C78 N24 172.4(9) . . . . ? 
 C170 C169 C174 C173 -1.2(12) . . . . ? 
 C144 C139 C135 C134 -138.0(9) . . . . ? 
 C144 C139 C135 C136 35.9(12) . . . . ? 
 C144 C139 C140 C141 3.9(13) . . . . ? 
 C129 C130 C131 C132 -0.6(13) . . . . ? 
 N2 C6 C1 N1 -64.8(10) . . . . ? 
 N2 C6 C1 C2 177.1(8) . . . . ? 
 N2 C6 C5 C4 -173.5(9) . . . . ? 
 C53 C58 C57 C56 -54.2(14) . . . . ? 
 C53 N17 C59 C60 173.8(8) . . . . ? 
 C53 C54 C55 C56 56.4(13) . . . . ? 
 C89 C90 C85 C86 1.6(12) . . . . ? 
 C89 C90 C85 C82 -177.6(8) . . . . ? 
 C89 C88 C87 C86 5.5(13) . . . . ? 
 C89 C88 C87 C91 -175.2(9) . . . . ? 
 C89 C97 C102 C101 -179.3(8) . . . . ? 
 C89 C97 C98 C99 179.8(10) . . . . ? 
 C47 O7 C37 C36 122.0(10) . . . . ? 
 C47 O7 C37 C38 -69.5(11) . . . . ? 
 C47 N13 C49 O10 -177.9(8) . . . . ? 
 C47 N13 C49 N12 4.1(14) . . . . ? 
 C47 N11 C48 O9 -177.4(8) . . . . ? 
 C47 N11 C48 N12 0.1(15) . . . . ? 
 C126 C121 C122 C123 -3.8(13) . . . . ? 
 C172 O12 C52 N16 178.2(9) . . . . ? 
 C172 O12 C52 N15 -4.3(12) . . . . ? 
 C172 C173 C174 C169 1.0(13) . . . . ? 
 C48 O9 C100 C101 75.5(11) . . . . ? 
 C48 O9 C100 C99 -103.4(12) . . . . ? 
 C48 N11 C47 O7 175.9(8) . . . . ? 
 C48 N11 C47 N13 -0.7(16) . . . . ? 
 C48 N12 C49 N13 -4.7(15) . . . . ? 
 C48 N12 C49 O10 177.4(9) . . . . ? 
 C49 N13 C47 O7 -177.6(8) . . . . ? 
 C49 N13 C47 N11 -1.1(15) . . . . ? 
 C49 O10 C124 C125 -101.5(9) . . . . ? 
 C49 O10 C124 C123 78.4(11) . . . . ? 
 C49 N12 C48 O9 179.8(8) . . . . ? 
 C49 N12 C48 N11 2.3(15) . . . . ? 
 C147 C148 C149 C150 -3.1(14) . . . . ? 
 C24 N6 C25 O5 -175.4(8) . . . . ? 
 C24 N6 C25 N7 1.4(13) . . . . ? 
 C24 O4 C18 C19 75.2(11) . . . . ? 
 C24 O4 C18 C17 -118.1(10) . . . . ? 
 C24 N8 C26 N7 6.9(15) . . . . ? 
 C24 N8 C26 O6 -176.7(8) . . . . ? 
 C84 C79 C80 C81 -1.5(16) . . . . ? 
 C79 O2 C22 N4 -6.5(11) . . . . ? 
 C79 O2 C22 N3 176.1(7) . . . . ? 
 C79 C84 C83 C82 -4.7(17) . . . . ? 
 C79 C80 C81 C82 -1.8(16) . . . . ? 
 C119 C118 C117 C116 1.0(15) . . . . ? 
 C122 C121 C126 C125 4.6(12) . . . . ? 
 C128 C127 C132 C131 -4.0(15) . . . . ? 
 C123 C124 C125 C126 0.3(14) . . . . ? 
 C162 C161 C169 C174 42.3(12) . . . . ? 
 C162 C161 C169 C170 -137.0(8) . . . . ? 
 C162 C161 C160 C159 -2.3(14) . . . . ? 
 C162 C157 C154 C153 -143.5(10) . . . . ? 
 C162 C157 C154 C155 38.6(13) . . . . ? 
 C162 C157 C158 C159 3.0(13) . . . . ? 
 C154 C157 C162 C161 177.9(8) . . . . ? 
 C154 C157 C158 C159 -177.3(8) . . . . ? 
 C154 C153 C152 C151 4.1(17) . . . . ? 
 C141 C142 C143 C144 3.2(14) . . . . ? 
 C97 C102 C101 C100 -0.9(13) . . . . ? 
 C60 C65 C64 C63 5.1(14) . . . . ? 
 C60 C61 C62 C63 -6.6(15) . . . . ? 
 C70 O14 C76 N22 -3.5(14) . . . . ? 
 C70 O14 C76 N24 176.9(9) . . . . ? 
 C36 C37 C38 C39 -7.0(16) . . . . ? 
 C36 C35 C34 C33 176.4(9) . . . . ? 
 C36 C35 C34 C39 4.0(14) . . . . ? 
 C13 C12 C11 O1 -176.9(9) . . . . ? 
 C13 C12 C11 C10 -2.3(18) . . . . ? 
 C13 C8 C9 C10 2.9(18) . . . . ? 
 C72 C67 C66 N18 9.9(12) . . . . ? 
 C72 C67 C68 C69 -2.8(15) . . . . ? 
 C44 O8 C50 N14 16.8(13) . . . . ? 
 C44 O8 C50 N16 -164.7(9) . . . . ? 
 C44 C43 C42 C41 5.1(15) . . . . ? 
 C94 O15 C74 N19 169.9(8) . . . . ? 
 C94 O15 C74 N20 -9.2(12) . . . . ? 
 C71 C70 C69 C68 0.3(14) . . . . ? 
 C149 C148 C147 C146 3.3(13) . . . . ? 
 C91 C96 C95 C94 1.3(14) . . . . ? 
 C91 C92 C93 C94 -0.4(14) . . . . ? 
 C160 C161 C169 C174 -140.8(9) . . . . ? 
 C160 C161 C169 C170 39.9(12) . . . . ? 
 C160 C161 C162 C157 2.0(13) . . . . ? 
 C160 C159 C163 C168 35.1(14) . . . . ? 
 C160 C159 C163 C164 -140.1(10) . . . . ? 
 C160 C159 C158 C157 -3.2(13) . . . . ? 
 C83 C82 C81 C80 1.9(15) . . . . ? 
 C83 C84 C79 O2 -175.6(9) . . . . ? 
 C83 C84 C79 C80 4.6(16) . . . . ? 
 C116 C115 C120 C119 0.7(13) . . . . ? 
 N9 C27 C32 N10 -66.5(13) . . . . ? 
 N9 C27 C32 C31 173.8(10) . . . . ? 
 N9 C27 C28 C29 -170.7(12) . . . . ? 
 C41 C46 C45 C44 0.3(19) . . . . ? 
 C165 C166 C167 C168 -2.9(17) . . . . ? 
 C165 C164 C163 C168 -1.2(15) . . . . ? 
 C165 C164 C163 C159 174.0(9) . . . . ? 
 C12 C13 C8 C7 172.5(9) . . . . ? 
 C12 C13 C8 C9 -5.9(15) . . . . ? 
 C12 C11 C10 C9 -0.8(19) . . . . ? 
 C156 C151 C152 C153 -2.8(16) . . . . ? 
 C68 C67 C66 N18 -169.6(9) . . . . ? 
 C68 C67 C72 C71 1.0(13) . . . . ? 
 C65 C60 C61 C62 6.1(14) . . . . ? 
 C65 C60 C59 N17 -175.0(9) . . . . ? 
 C7 N1 C1 C6 103.9(10) . . . . ? 
 C7 N1 C1 C2 -136.7(9) . . . . ? 
 C7 C8 C9 C10 -175.5(11) . . . . ? 
 C35 C34 C33 N9 3.4(18) . . . . ? 
 C35 C34 C39 C38 -8.1(16) . . . . ? 
 C95 C96 C91 C87 175.1(8) . . . . ? 
 C95 C96 C91 C92 -1.3(14) . . . . ? 
 C95 C94 C93 C92 0.5(15) . . . . ? 
 C163 C168 C167 C166 1.5(17) . . . . ? 
 C163 C159 C160 C161 -177.0(9) . . . . ? 
 C163 C159 C158 C157 176.6(8) . . . . ? 
 C163 C164 C165 C166 -0.1(15) . . . . ? 
 C61 C60 C65 C64 -5.6(14) . . . . ? 
 C61 C60 C59 N17 -4.5(16) . . . . ? 
 C59 N17 C53 C58 107.8(10) . . . . ? 
 C59 N17 C53 C54 -131.8(10) . . . . ? 
 C59 C60 C65 C64 165.6(9) . . . . ? 
 C59 C60 C61 C62 -164.8(9) . . . . ? 
 C102 C97 C98 C99 1.6(16) . . . . ? 
 C14 N2 C6 C1 111.8(11) . . . . ? 
 C14 N2 C6 C5 -123.1(11) . . . . ? 
 C14 C15 C20 C19 -172.6(11) . . . . ? 
 C14 C15 C16 C17 170.0(11) . . . . ? 
 C19 C18 C17 C16 -7.7(17) . . . . ? 
 C151 O6 C26 N7 -8.9(12) . . . . ? 
 C151 O6 C26 N8 174.3(8) . . . . ? 
 C151 C156 C155 C154 1.3(17) . . . . ? 
 C69 C70 C71 C72 -1.9(14) . . . . ? 
 C167 C166 C165 C164 2.1(15) . . . . ? 
 C167 C168 C163 C159 -175.0(9) . . . . ? 
 C167 C168 C163 C164 0.5(15) . . . . ? 
 C8 C13 C12 C11 5.8(16) . . . . ? 
 C158 C157 C162 C161 -2.4(12) . . . . ? 
 C158 C157 C154 C153 36.8(13) . . . . ? 
 C158 C157 C154 C155 -141.1(9) . . . . ? 
 C158 C159 C160 C161 2.9(14) . . . . ? 
 C158 C159 C163 C168 -144.7(10) . . . . ? 
 C158 C159 C163 C164 40.0(14) . . . . ? 
 C43 C44 C45 C46 -1.5(19) . . . . ? 
 C62 C63 C64 C65 -5.3(14) . . . . ? 
 C81 C82 C83 C84 1.3(16) . . . . ? 
 C101 C100 C99 C98 -1.8(19) . . . . ? 
 N10 C32 C31 C30 177.3(13) . . . . ? 
 C17 C18 C19 C20 5.1(17) . . . . ? 
 C6 N2 C14 C15 178.9(10) . . . . ? 
 C6 C1 C2 C3 -58.1(11) . . . . ? 
 C6 C5 C4 C3 54.1(15) . . . . ? 
 C33 N9 C27 C32 108.8(13) . . . . ? 
 C33 N9 C27 C28 -123.3(14) . . . . ? 
 C33 C34 C39 C38 179.2(11) . . . . ? 
 C27 N9 C33 C34 -175.7(10) . . . . ? 
 C27 C32 C31 C30 -62.9(16) . . . . ? 
 C27 C28 C29 C30 56.3(19) . . . . ? 
 C20 C15 C14 N2 -10.1(18) . . . . ? 
 C20 C15 C16 C17 -0.8(15) . . . . ? 
 C93 C94 C95 C96 -1.0(16) . . . . ? 
 C42 C41 C40 N10 -165.7(11) . . . . ? 
 C42 C41 C46 C45 3.5(16) . . . . ? 
 C38 C37 C36 C35 2.8(14) . . . . ? 
 C153 C154 C155 C156 -0.1(16) . . . . ? 
 C155 C154 C153 C152 -2.8(17) . . . . ? 
 C155 C156 C151 O6 -177.9(9) . . . . ? 
 C155 C156 C151 C152 0.2(18) . . . . ? 
 C64 C63 C62 C61 6.2(15) . . . . ? 
 C57 C58 C53 N17 174.5(9) . . . . ? 
 C57 C58 C53 C54 55.5(11) . . . . ? 
 C99 C100 C101 C102 2.4(16) . . . . ? 
 C1 N1 C7 C8 -177.4(9) . . . . ? 
 C1 C6 C5 C4 -50.8(13) . . . . ? 
 C1 C2 C3 C4 59.1(12) . . . . ? 
 C40 C41 C42 C43 170.2(9) . . . . ? 
 C40 C41 C46 C45 -173.2(10) . . . . ? 
 C40 N10 C32 C27 101.4(13) . . . . ? 
 C40 N10 C32 C31 -136.5(12) . . . . ? 
 C54 C55 C56 C57 -55.1(13) . . . . ? 
 C16 C15 C14 N2 -179.8(11) . . . . ? 
 C16 C15 C20 C19 -1.9(16) . . . . ? 
 C11 O1 C21 N3 164.7(8) . . . . ? 
 C11 O1 C21 N5 -20.6(13) . . . . ? 
 C11 C10 C9 C8 0.5(19) . . . . ? 
 C32 N10 C40 C41 175.8(9) . . . . ? 
 C32 C27 C28 C29 -42.7(17) . . . . ? 
 C32 C31 C30 C29 65.2(17) . . . . ? 
 C46 C41 C42 C43 -6.3(16) . . . . ? 
 C46 C41 C40 N10 10.8(15) . . . . ? 
 C2 C3 C4 C5 -56.5(14) . . . . ? 
 C98 C97 C102 C101 -1.1(14) . . . . ? 
 C39 C34 C33 N9 175.9(12) . . . . ? 
 C45 C44 C43 C42 -1.0(16) . . . . ? 
 C5 C6 C1 N1 173.0(9) . . . . ? 
 C5 C6 C1 C2 54.9(12) . . . . ? 
 C28 C27 C32 N10 166.5(10) . . . . ? 
 C28 C27 C32 C31 46.7(14) . . . . ? 
 C28 C29 C30 C31 -63.0(16) . . . . ? 
  
_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 -0.924 -0.733 -0.253 9251.1 3136.2 ? 
  
  
_olex2_submission_special_instructions  'No special instructions were received' 
