data_210108b_0m
_audit_creation_date               2021-01-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(C174 H128 N24 O18), 3(C Cl3), 4.5(Cl)'
_chemical_formula_sum              'C89 H0.12 Cl6 N12 O9'
_chemical_formula_weight           1593.84
_chemical_absolute_configuration   ?
_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' 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0389 0.0241 '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'

_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+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'

_cell_length_a                     19.6795(9)
_cell_length_b                     29.1198(14)
_cell_length_c                     40.2573(18)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       23070.0(18)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9892
_cell_measurement_temperature      150(2)
_cell_measurement_theta_max        52.94
_cell_measurement_theta_min        3.03
_shelx_estimated_absorpt_T_max     0.803
_shelx_estimated_absorpt_T_min     0.724
_exptl_absorpt_coefficient_mu      1.148
_exptl_absorpt_correction_T_max    1.0000
_exptl_absorpt_correction_T_min    0.4793
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1456 before and 0.0899 after correction.
The Ratio of minimum to maximum transmission is 0.4793.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      0.918
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         ?
_exptl_crystal_F_000               6337
_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    0.0736
_diffrn_reflns_av_unetI/netI       0.0546
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -23
_diffrn_reflns_limit_k_max         34
_diffrn_reflns_limit_k_min         -30
_diffrn_reflns_limit_l_max         39
_diffrn_reflns_limit_l_min         -47
_diffrn_reflns_number              172380
_diffrn_reflns_point_group_measured_fraction_full  0.984
_diffrn_reflns_point_group_measured_fraction_max  0.984
_diffrn_reflns_theta_full          53.047
_diffrn_reflns_theta_max           53.047
_diffrn_reflns_theta_min           1.629
_diffrn_ambient_temperature        150(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34139
_diffrn_source                     ?
_diffrn_source_current             3.57
_diffrn_source_power               0.2497929
_diffrn_source_voltage             69.97
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.848
_reflns_Friedel_fraction_full      0.969
_reflns_Friedel_fraction_max       0.969
_reflns_number_gt                  32647
_reflns_number_total               40238
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           2.712
_refine_diff_density_min           -2.212
_refine_diff_density_rms           0.416
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.26(6)
_refine_ls_extinction_coef         0.0161(13)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     2.459
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       2144
_refine_ls_number_reflns           40238
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.2547
_refine_ls_R_factor_gt             0.2446
_refine_ls_restrained_S_all        2.459
_refine_ls_shift/su_max            14.220
_refine_ls_shift/su_mean           0.246
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.5244
_refine_ls_wR_factor_ref           0.5385
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.74(6)
 0.26(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Ternary CH refined with riding coordinates:
 C58(H58), C53(H53), C6(H6), C27(H27), C1(H1A), C32(H32)
3.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)
3.c Aromatic/amide H refined with riding coordinates:
 N18(H18), N14(H14), N3(H3), C114(H114), C112(H112), C138(H138), C90(H90),
 C134(H134), N24(H24), N1(H1), C86(H86), C108(H108), C173(H173), C88(H88),
 C110(H110), C131(H131), N8(H8), C66(H66), C105(H105), C120(H120), C132(H132),
 C136(H136), C146(H146), N17(H17), 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), N9(H9), C165(H165), C12(H12),
 C156(H156), C68(H68), C65(H65), C7(H7), C35(H35), C95(H95), C61(H61), C59(H59),
  C102(H102), C14(H14A), C19(H19), C69(H69), C167(H167), C80(H80), C158(H158),
 C43(H43), C62(H62), C81(H81), C101(H101), C92(H92), C17(H17A), 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(H9A),
 C39(H39), C45(H45)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O17 O 0.8169(6) 0.5469(4) 0.6336(2) 0.052(2) Uani 1 1 d . . . . .
 O15 O 0.6459(6) 0.7386(4) 0.4833(2) 0.054(2) Uani 1 1 d . . . . .
 O5 O 1.0057(6) 0.2694(3) 0.4288(3) 0.052(2) Uani 1 1 d . . . . .
 O11 O 1.1996(7) 0.6661(4) 0.4035(2) 0.057(3) Uani 1 1 d . . . . .
 O16 O 0.7161(6) 0.6239(4) 0.5539(2) 0.052(2) Uani 1 1 d . . . . .
 O7 O 1.1576(8) 0.7100(5) 0.2098(3) 0.070(3) Uani 1 1 d . . . . .
 N6 N 1.0693(7) 0.2136(5) 0.4047(3) 0.052(3) Uani 1 1 d . . . . .
 O12 O 1.2915(7) 0.6931(5) 0.5056(3) 0.066(3) Uani 1 1 d . . . . .
 N21 N 0.6537(7) 0.6821(4) 0.5747(3) 0.051(3) Uani 1 1 d . . . . .
 O9 O 0.9636(6) 0.6397(6) 0.2345(3) 0.068(3) Uani 1 1 d . . . . .
 O14 O 0.8015(8) 0.5066(5) 0.7423(3) 0.072(4) Uani 1 1 d . . . . .
 O1 O 0.6467(6) 0.2011(4) 0.3589(3) 0.060(3) Uani 1 1 d . . . . .
 O18 O 0.9654(6) 0.4439(5) 0.6813(3) 0.061(3) Uani 1 1 d . . . . .
 O3 O 0.8197(6) 0.3018(4) 0.3751(3) 0.056(3) Uani 1 1 d . . . . .
 N13 N 1.1437(8) 0.6895(5) 0.2644(3) 0.058(3) Uani 1 1 d . . . . .
 N19 N 0.6213(7) 0.7430(4) 0.5387(3) 0.048(3) Uani 1 1 d . . . . .
 N20 N 0.6798(7) 0.6783(4) 0.5170(3) 0.049(3) Uani 1 1 d . . . . .
 C139 C 0.9261(8) 0.5229(5) 0.5454(4) 0.048(3) Uani 1 1 d . . . . .
 N18 N 0.5567(8) 0.6398(5) 0.7840(3) 0.058(3) Uani 1 1 d . . . . .
 H18 H 0.594422 0.652780 0.791064 0.070 Uiso 1 1 calc R U . . .
 O13 O 0.5915(6) 0.7456(4) 0.5911(3) 0.058(3) Uani 1 1 d . . . . .
 N14 N 1.2658(7) 0.7284(5) 0.4103(3) 0.054(3) Uani 1 1 d . . . . .
 H14 H 1.261246 0.735215 0.389077 0.065 Uiso 1 1 calc R U . . .
 O10 O 1.1204(6) 0.6625(4) 0.3167(3) 0.056(3) Uani 1 1 d . . . . .
 N7 N 1.1208(7) 0.2791(5) 0.4298(3) 0.052(3) Uani 1 1 d . . . . .
 O4 O 1.1416(8) 0.1630(5) 0.3781(3) 0.071(3) Uani 1 1 d . . . . .
 C67 C 0.6238(11) 0.5786(7) 0.7607(4) 0.063(4) Uani 1 1 d . . . . .
 Cl18 Cl 1.4364(3) 0.7868(2) 0.55504(16) 0.0905(16) Uani 1 1 d . . . . .
 C73 C 0.6236(8) 0.7227(6) 0.5673(3) 0.048(3) Uani 1 1 d . . . . .
 N16 N 1.3082(8) 0.7451(5) 0.4659(3) 0.056(3) Uani 1 1 d . . . . .
 C111 C 0.8551(7) 0.5531(5) 0.4406(3) 0.043(3) Uani 1 1 d . . . . .
 C74 C 0.6488(8) 0.7189(6) 0.5147(4) 0.052(3) Uani 1 1 d . . . . .
 O8 O 1.3274(6) 0.7934(4) 0.4246(3) 0.059(3) Uani 1 1 d . . . . .
 N4 N 0.7133(8) 0.3291(5) 0.3699(4) 0.059(3) Uani 1 1 d . . . . .
 N11 N 1.0620(9) 0.6743(5) 0.2206(3) 0.061(3) Uani 1 1 d . . . . .
 C113 C 0.9355(8) 0.5611(5) 0.3963(3) 0.045(3) Uani 1 1 d . . . . .
 C133 C 1.0042(7) 0.4534(5) 0.4767(3) 0.045(3) Uani 1 1 d . . . . .
 C130 C 1.0039(7) 0.4045(5) 0.4643(3) 0.043(3) Uani 1 1 d . . . . .
 O2 O 0.6007(7) 0.3509(4) 0.3643(4) 0.066(3) Uani 1 1 d . . . . .
 O6 O 1.2364(6) 0.2850(5) 0.4290(3) 0.062(3) Uani 1 1 d . . . . .
 C77 C 0.8407(9) 0.5222(5) 0.6597(3) 0.049(3) Uani 1 1 d . . . . .
 N15 N 1.2476(7) 0.6767(5) 0.4554(3) 0.052(3) Uani 1 1 d . . . . .
 C78 C 0.9124(9) 0.4741(6) 0.6830(4) 0.059(4) Uani 1 1 d . . . . .
 C25 C 1.0677(9) 0.2540(6) 0.4210(4) 0.056(4) Uani 1 1 d . . . . .
 C145 C 1.0864(8) 0.5659(5) 0.4533(3) 0.045(3) Uani 1 1 d . . . . .
 N23 N 0.8963(8) 0.4961(5) 0.6559(3) 0.059(3) Uani 1 1 d . . . . .
 N12 N 1.0388(8) 0.6506(5) 0.2766(3) 0.053(3) Uani 1 1 d . . . . .
 N3 N 0.6238(8) 0.2743(5) 0.3609(4) 0.060(3) Uani 1 1 d . . . . .
 H3 H 0.580457 0.268250 0.357680 0.072 Uiso 1 1 calc R U . . .
 C161 C 1.1925(7) 0.5137(5) 0.5310(4) 0.048(3) Uani 1 1 d . . . . .
 C115 C 0.8184(7) 0.5719(5) 0.4706(3) 0.043(3) Uani 1 1 d . . . . .
 N22 N 0.8050(7) 0.5290(5) 0.6876(3) 0.055(3) Uani 1 1 d . . . . .
 C127 C 1.0038(9) 0.3153(5) 0.4405(4) 0.051(3) Uani 1 1 d . . . . .
 C114 C 0.9255(8) 0.5145(5) 0.3877(3) 0.047(3) Uani 1 1 d . . . . .
 H114 H 0.949910 0.501294 0.369675 0.057 Uiso 1 1 calc R U . . .
 C112 C 0.9007(8) 0.5790(5) 0.4227(4) 0.050(3) Uani 1 1 d . . . . .
 H112 H 0.908245 0.610062 0.428826 0.060 Uiso 1 1 calc R U . . .
 C75 C 0.6837(8) 0.6636(6) 0.5480(4) 0.050(3) Uani 1 1 d . . . . .
 C109 C 0.8794(7) 0.4880(5) 0.4058(3) 0.043(3) Uani 1 1 d . . . . .
 C106 C 0.8652(7) 0.4382(5) 0.3975(3) 0.045(3) Uani 1 1 d . . . . .
 C100 C 0.9174(10) 0.6267(7) 0.2593(4) 0.062(4) Uani 1 1 d . . . . .
 C138 C 1.0433(7) 0.4856(5) 0.4609(3) 0.048(3) Uani 1 1 d . . . . .
 H138 H 1.069022 0.476654 0.441949 0.057 Uiso 1 1 calc R U . . .
 C90 C 0.7596(8) 0.5429(5) 0.3395(4) 0.050(3) Uani 1 1 d . . . . .
 H90 H 0.776100 0.520215 0.324553 0.060 Uiso 1 1 calc R U . . .
 C52 C 1.2811(9) 0.7047(6) 0.4732(4) 0.058(4) Uani 1 1 d . . . . .
 C85 C 0.7106(8) 0.5315(6) 0.3641(3) 0.050(3) Uani 1 1 d . . . . .
 C134 C 0.9658(8) 0.4661(5) 0.5042(3) 0.048(3) Uani 1 1 d . . . . .
 H134 H 0.938529 0.443695 0.514920 0.058 Uiso 1 1 calc R U . . .
 N24 N 0.8858(8) 0.4752(6) 0.7120(3) 0.063(3) Uani 1 1 d . . . . .
 H24 H 0.901090 0.459778 0.729288 0.075 Uiso 1 1 calc R U . . .
 C23 C 0.7561(8) 0.2924(5) 0.3708(4) 0.052(3) Uani 1 1 d . . . . .
 C142 C 0.8548(8) 0.5410(5) 0.6037(3) 0.048(3) Uani 1 1 d . . . . .
 C137 C 1.0465(7) 0.5307(5) 0.4716(3) 0.046(3) Uani 1 1 d . . . . .
 N1 N 0.7862(8) 0.0018(5) 0.3760(3) 0.059(3) Uani 1 1 d . . . . .
 H1 H 0.768894 0.000806 0.355839 0.071 Uiso 1 1 calc R U . . .
 C86 C 0.6905(8) 0.5639(6) 0.3861(3) 0.047(3) Uani 1 1 d . . . . .
 H86 H 0.657521 0.556417 0.402451 0.057 Uiso 1 1 calc R U . . .
 C157 C 1.1831(8) 0.4339(5) 0.5151(4) 0.051(3) Uani 1 1 d . . . . .
 C108 C 0.8551(8) 0.3761(5) 0.3568(3) 0.048(3) Uani 1 1 d . . . . .
 H108 H 0.858140 0.365054 0.334608 0.058 Uiso 1 1 calc R U . . .
 C51 C 1.2378(7) 0.6921(5) 0.4242(4) 0.046(3) Uani 1 1 d . . . . .
 C118 C 0.7505(9) 0.6051(6) 0.5255(3) 0.055(4) Uani 1 1 d . . . . .
 C173 C 1.3110(9) 0.6124(6) 0.5089(4) 0.059(4) Uani 1 1 d . . . . .
 H173 H 1.356281 0.617529 0.501520 0.071 Uiso 1 1 calc R U . . .
 C88 C 0.7657(8) 0.6196(6) 0.3606(3) 0.049(3) Uani 1 1 d . . . . .
 H88 H 0.786025 0.649178 0.360300 0.058 Uiso 1 1 calc R U . . .
 C110 C 0.8437(7) 0.5074(5) 0.4329(3) 0.043(3) Uani 1 1 d . . . . .
 H110 H 0.812586 0.489578 0.445498 0.051 Uiso 1 1 calc R U . . .
 C131 C 1.0100(8) 0.3953(5) 0.4302(4) 0.049(3) Uani 1 1 d . . . . .
 H131 H 1.015166 0.420082 0.415136 0.059 Uiso 1 1 calc R U . . .
 N8 N 1.1895(8) 0.2239(5) 0.4023(4) 0.059(3) Uani 1 1 d . . . . .
 H8 H 1.229815 0.215252 0.395264 0.071 Uiso 1 1 calc R U . . .
 C58 C 0.4913(9) 0.6618(7) 0.7901(4) 0.062(4) Uani 1 1 d . . . . .
 H58 H 0.454568 0.643986 0.778753 0.075 Uiso 1 1 calc R U . . .
 C148 C 1.1621(7) 0.6319(5) 0.4195(3) 0.046(3) Uani 1 1 d . . . . .
 C66 C 0.5593(10) 0.6009(6) 0.7679(4) 0.061(4) Uani 1 1 d . . . . .
 H66 H 0.518192 0.586900 0.760825 0.073 Uiso 1 1 calc R U . . .
 C135 C 0.9663(7) 0.5100(5) 0.5162(3) 0.047(3) Uani 1 1 d . . . . .
 C105 C 0.8473(7) 0.4071(5) 0.4221(4) 0.049(3) Uani 1 1 d . . . . .
 H105 H 0.843357 0.417757 0.444331 0.058 Uiso 1 1 calc R U . . .
 C120 C 0.8487(8) 0.6039(5) 0.4920(3) 0.047(3) Uani 1 1 d . . . . .
 H120 H 0.893190 0.614788 0.487291 0.056 Uiso 1 1 calc R U . . .
 C132 C 1.0086(9) 0.3506(6) 0.4180(3) 0.054(3) Uani 1 1 d . . . . .
 H132 H 1.010918 0.344688 0.394862 0.064 Uiso 1 1 calc R U . . .
 C87 C 0.7179(8) 0.6089(5) 0.3851(3) 0.047(3) Uani 1 1 d . . . . .
 C136 C 1.0069(8) 0.5424(5) 0.4997(3) 0.044(3) Uani 1 1 d . . . . .
 H136 H 1.007907 0.573135 0.507548 0.053 Uiso 1 1 calc R U . . .
 C76 C 0.8291(10) 0.5041(7) 0.7126(4) 0.063(4) Uani 1 1 d . . . . .
 C146 C 1.0654(8) 0.6107(6) 0.4513(3) 0.051(3) Uani 1 1 d . . . . .
 H146 H 1.023584 0.618926 0.461554 0.061 Uiso 1 1 calc R U . . .
 C124 C 1.0723(10) 0.6391(6) 0.3375(3) 0.058(4) Uani 1 1 d . . . . .
 N17 N 0.4968(9) 0.7069(6) 0.7393(3) 0.066(4) Uani 1 1 d . . . . .
 H17 H 0.460399 0.701958 0.727135 0.079 Uiso 1 1 calc R U . . .
 C63 C 0.5868(9) 0.7284(5) 0.6242(4) 0.051(3) Uani 1 1 d . . . . .
 C121 C 0.9838(9) 0.5873(5) 0.3767(3) 0.051(3) Uani 1 1 d . . . . .
 C37 C 1.2197(9) 0.7322(6) 0.2177(3) 0.055(4) Uani 1 1 d . . . . .
 C107 C 0.8710(8) 0.4233(5) 0.3644(3) 0.046(3) Uani 1 1 d . . . . .
 H107 H 0.885100 0.443868 0.347435 0.056 Uiso 1 1 calc R U . . .
 C50 C 1.3030(9) 0.7547(6) 0.4325(4) 0.059(4) Uani 1 1 d . . . . .
 C22 C 0.6500(9) 0.3176(6) 0.3644(4) 0.057(3) Uani 1 1 d . . . . .
 C104 C 0.8352(8) 0.3621(6) 0.4157(4) 0.052(3) Uani 1 1 d . . . . .
 H104 H 0.826559 0.340580 0.432891 0.063 Uiso 1 1 calc R U . . .
 C103 C 0.8363(9) 0.3487(5) 0.3809(4) 0.053(3) Uani 1 1 d . . . . .
 C82 C 0.6813(9) 0.4838(5) 0.3649(4) 0.053(3) Uani 1 1 d . . . . .
 C140 C 0.8615(9) 0.5022(5) 0.5512(4) 0.051(3) Uani 1 1 d . . . . .
 H140 H 0.842931 0.482463 0.534761 0.061 Uiso 1 1 calc R U . . .
 N5 N 0.7391(6) 0.2496(5) 0.3661(3) 0.050(3) Uani 1 1 d . . . . .
 Cl6 Cl 1.2132(7) 0.0708(4) 0.5208(3) 0.146(4) Uani 1 1 d . . . . .
 C169 C 1.2201(8) 0.5612(5) 0.5259(3) 0.048(3) Uani 1 1 d . . . . .
 C26 C 1.1795(8) 0.2622(6) 0.4209(4) 0.051(3) Uani 1 1 d . . . . .
 C143 C 0.9137(8) 0.5625(5) 0.5980(4) 0.053(3) Uani 1 1 d . . . . .
 H143 H 0.930445 0.584013 0.613736 0.063 Uiso 1 1 calc R U . . .
 C150 C 1.1465(8) 0.5544(6) 0.4375(3) 0.049(3) Uani 1 1 d . . . . .
 H150 H 1.161915 0.523456 0.438169 0.059 Uiso 1 1 calc R U . . .
 C174 C 1.2872(10) 0.5669(6) 0.5152(4) 0.058(4) Uani 1 1 d . . . . .
 H174 H 1.316223 0.541186 0.512117 0.069 Uiso 1 1 calc R U . . .
 C21 C 0.6722(10) 0.2426(6) 0.3628(4) 0.056(4) Uani 1 1 d . . . . .
 Cl17 Cl 1.4832(4) 0.7970(3) 0.4876(2) 0.113(2) Uani 1 1 d . . . . .
 C18 C 1.0879(11) 0.1321(7) 0.3774(4) 0.066(5) Uani 1 1 d . . . . .
 C117 C 0.7173(8) 0.5759(6) 0.5051(4) 0.051(3) Uani 1 1 d . . . . .
 H117 H 0.671486 0.567552 0.509292 0.061 Uiso 1 1 calc R U . . .
 C125 C 1.0909(9) 0.5931(6) 0.3461(3) 0.054(3) Uani 1 1 d . . . . .
 H125 H 1.131966 0.579729 0.338317 0.064 Uiso 1 1 calc R U . . .
 C96 C 0.7460(8) 0.6742(6) 0.4222(4) 0.054(3) Uani 1 1 d . . . . .
 H96 H 0.791304 0.673450 0.414150 0.065 Uiso 1 1 calc R U . . .
 C166 C 1.0051(8) 0.4469(6) 0.6519(4) 0.057(4) Uani 1 1 d . . . . .
 C170 C 1.1789(9) 0.5995(7) 0.5295(5) 0.063(4) Uani 1 1 d . . . . .
 H170 H 1.132672 0.594957 0.535537 0.076 Uiso 1 1 calc R U . . .
 C144 C 0.9515(9) 0.5536(6) 0.5688(3) 0.052(3) Uani 1 1 d . . . . .
 H144 H 0.993755 0.568508 0.565113 0.062 Uiso 1 1 calc R U . . .
 Cl12 Cl 1.3474(4) 1.1370(3) 0.3246(2) 0.108(2) Uani 1 1 d . . . . .
 C129 C 0.9972(8) 0.3671(5) 0.4858(4) 0.052(3) Uani 1 1 d . . . . .
 H129 H 0.992401 0.372733 0.508918 0.062 Uiso 1 1 calc R U . . .
 N2 N 0.9304(9) -0.0064(6) 0.3872(3) 0.064(4) Uani 1 1 d . . . . .
 C53 C 0.4936(8) 0.7097(7) 0.7760(4) 0.058(4) Uani 1 1 d . . . . .
 H53 H 0.534930 0.725811 0.784487 0.070 Uiso 1 1 calc R U . . .
 C89 C 0.7833(8) 0.5886(6) 0.3376(4) 0.052(3) Uani 1 1 d . . . . .
 C47 C 1.1211(10) 0.6901(6) 0.2334(4) 0.061(4) Uani 1 1 d . . . . .
 C126 C 1.0462(9) 0.5686(6) 0.3662(4) 0.054(3) Uani 1 1 d . . . . .
 H126 H 1.058209 0.538508 0.373121 0.064 Uiso 1 1 calc R U . . .
 C172 C 1.2682(9) 0.6480(5) 0.5136(3) 0.053(3) Uani 1 1 d . . . . .
 C48 C 1.0241(10) 0.6561(6) 0.2445(4) 0.057(4) Uani 1 1 d . . . . .
 C49 C 1.0979(9) 0.6668(7) 0.2842(3) 0.057(4) Uani 1 1 d . . . . .
 C147 C 1.1023(8) 0.6448(5) 0.4352(3) 0.049(3) Uani 1 1 d . . . . .
 H147 H 1.087114 0.675784 0.434841 0.059 Uiso 1 1 calc R U . . .
 C168 C 1.0978(11) 0.4800(7) 0.6233(5) 0.069(5) Uani 1 1 d . . . . .
 H168 H 1.135372 0.500485 0.623247 0.083 Uiso 1 1 calc R U . . .
 C24 C 1.1336(9) 0.2011(5) 0.3956(4) 0.055(4) Uani 1 1 d . . . . .
 C171 C 1.2017(10) 0.6440(6) 0.5247(4) 0.058(4) Uani 1 1 d . . . . .
 H171 H 1.173784 0.669954 0.528837 0.070 Uiso 1 1 calc R U . . .
 C84 C 0.6454(9) 0.4164(5) 0.3346(4) 0.053(3) Uani 1 1 d . . . . .
 H84 H 0.641138 0.400025 0.314338 0.064 Uiso 1 1 calc R U . . .
 C79 C 0.6287(8) 0.3952(6) 0.3639(4) 0.055(3) Uani 1 1 d . . . . .
 C119 C 0.8149(8) 0.6200(5) 0.5199(3) 0.051(3) Uani 1 1 d . . . . .
 H119 H 0.836235 0.640865 0.534698 0.061 Uiso 1 1 calc R U . . .
 C122 C 0.9707(9) 0.6341(5) 0.3676(3) 0.050(3) Uani 1 1 d . . . . .
 H122 H 0.929543 0.648030 0.374686 0.060 Uiso 1 1 calc R U . . .
 C128 C 0.9972(10) 0.3228(6) 0.4749(4) 0.057(4) Uani 1 1 d . . . . .
 H128 H 0.992890 0.297821 0.489969 0.068 Uiso 1 1 calc R U . . .
 C123 C 1.0158(9) 0.6594(5) 0.3488(4) 0.053(3) Uani 1 1 d . . . . .
 H123 H 1.006857 0.690800 0.343996 0.063 Uiso 1 1 calc R U . . .
 C162 C 1.2094(9) 0.4781(6) 0.5102(4) 0.055(3) Uani 1 1 d . . . . .
 H162 H 1.239306 0.483537 0.492067 0.065 Uiso 1 1 calc R U . . .
 C154 C 1.2009(8) 0.3950(6) 0.4926(4) 0.050(3) Uani 1 1 d . . . . .
 C141 C 0.8262(8) 0.5100(5) 0.5793(4) 0.052(3) Uani 1 1 d . . . . .
 H141 H 0.783573 0.495555 0.582947 0.062 Uiso 1 1 calc R U . . .
 C159 C 1.1236(7) 0.4627(6) 0.5653(4) 0.048(3) Uani 1 1 d . . . . .
 C97 C 0.8310(9) 0.5994(6) 0.3091(3) 0.053(3) Uani 1 1 d . . . . .
 C60 C 0.5676(10) 0.7139(6) 0.6901(4) 0.061(4) Uani 1 1 d . . . . .
 C70 C 0.7417(12) 0.5317(7) 0.7467(4) 0.068(5) Uani 1 1 d . . . . .
 C36 C 1.2256(9) 0.7775(7) 0.2118(4) 0.058(4) Uani 1 1 d . . . . .
 H36 H 1.187231 0.794632 0.204579 0.069 Uiso 1 1 calc R U . . .
 C13 C 0.7529(9) 0.1172(6) 0.4037(4) 0.054(3) Uani 1 1 d . . . . .
 H13 H 0.776019 0.113926 0.424299 0.064 Uiso 1 1 calc R U . . .
 C72 C 0.6829(10) 0.5988(7) 0.7637(5) 0.065(4) Uani 1 1 d . . . . .
 H72 H 0.683991 0.630033 0.770462 0.078 Uiso 1 1 calc R U . . .
 C44 C 1.3417(10) 0.8050(6) 0.3910(4) 0.055(4) Uani 1 1 d . . . . .
 C94 C 0.6627(9) 0.7069(6) 0.4568(4) 0.057(4) Uani 1 1 d . . . . .
 C71 C 0.7430(12) 0.5769(8) 0.7577(4) 0.069(5) Uani 1 1 d . . . . .
 H71 H 0.784972 0.592312 0.760928 0.083 Uiso 1 1 calc R U . . .
 C149 C 1.1847(8) 0.5869(5) 0.4206(4) 0.050(3) Uani 1 1 d . . . . .
 H149 H 1.225895 0.578380 0.409925 0.060 Uiso 1 1 calc R U . . .
 C91 C 0.7000(8) 0.6443(6) 0.4102(3) 0.051(3) Uani 1 1 d . . . . .
 C160 C 1.1508(9) 0.5068(6) 0.5574(4) 0.055(3) Uani 1 1 d . . . . .
 H160 H 1.139279 0.532194 0.571072 0.066 Uiso 1 1 calc R U . . .
 C83 C 0.6690(9) 0.4625(7) 0.3342(5) 0.064(4) Uani 1 1 d . . . . .
 H83 H 0.676307 0.478279 0.313890 0.077 Uiso 1 1 calc R U . . .
 C15 C 0.9981(9) 0.0590(6) 0.3707(4) 0.059(4) Uani 1 1 d . . . . .
 C116 C 0.7530(8) 0.5580(6) 0.4770(4) 0.053(3) Uani 1 1 d . . . . .
 H116 H 0.731417 0.536470 0.462685 0.063 Uiso 1 1 calc R U . . .
 C164 C 1.0286(9) 0.4244(6) 0.5957(4) 0.057(4) Uani 1 1 d . . . . .
 H164 H 1.018833 0.405527 0.577067 0.068 Uiso 1 1 calc R U . . .
 N9 N 1.4194(8) 0.8406(6) 0.2264(3) 0.063(3) Uani 1 1 d . . . . .
 H9 H 1.386485 0.857475 0.218063 0.076 Uiso 1 1 calc R U . . .
 Cl16 Cl 1.4614(3) 0.7061(3) 0.5152(3) 0.114(3) Uani 1 1 d . . . . .
 C41 C 1.3763(11) 0.8411(6) 0.3306(5) 0.064(4) Uani 1 1 d . . . . .
 C165 C 0.9892(9) 0.4213(6) 0.6243(5) 0.059(4) Uani 1 1 d . . . . .
 H165 H 0.951050 0.401380 0.624789 0.070 Uiso 1 1 calc R U . . .
 C12 C 0.7187(8) 0.1589(6) 0.3964(4) 0.052(3) Uani 1 1 d . . . . .
 H12 H 0.716447 0.183347 0.412017 0.063 Uiso 1 1 calc R U . . .
 C156 C 1.2156(10) 0.3654(7) 0.4375(5) 0.068(4) Uani 1 1 d . . . . .
 H156 H 1.215275 0.370101 0.414182 0.081 Uiso 1 1 calc R U . . .
 C68 C 0.6192(13) 0.5328(8) 0.7499(7) 0.085(7) Uani 1 1 d . . . . .
 H68 H 0.576361 0.518147 0.747537 0.102 Uiso 1 1 calc R U . . .
 C65 C 0.6295(8) 0.7251(6) 0.6802(3) 0.051(3) Uani 1 1 d . . . . .
 H65 H 0.665504 0.727635 0.695796 0.061 Uiso 1 1 calc R U . . .
 C7 C 0.7852(10) 0.0380(6) 0.3930(4) 0.058(4) Uani 1 1 d . . . . .
 H7 H 0.806155 0.037212 0.414274 0.069 Uiso 1 1 calc R U . . .
 C35 C 1.2875(10) 0.7991(7) 0.2163(4) 0.064(4) Uani 1 1 d . . . . .
 H35 H 1.290802 0.831060 0.211697 0.077 Uiso 1 1 calc R U . . .
 C95 C 0.7279(9) 0.7064(6) 0.4465(4) 0.054(3) Uani 1 1 d . . . . .
 H95 H 0.760347 0.727133 0.455353 0.065 Uiso 1 1 calc R U . . .
 C163 C 1.0830(8) 0.4555(6) 0.5947(4) 0.054(3) Uani 1 1 d . . . . .
 C61 C 0.5149(9) 0.7071(6) 0.6682(4) 0.055(3) Uani 1 1 d . . . . .
 H61 H 0.471907 0.697012 0.675970 0.066 Uiso 1 1 calc R U . . .
 C59 C 0.5560(10) 0.7120(7) 0.7263(5) 0.064(4) Uani 1 1 d . . . . .
 H59 H 0.594083 0.714777 0.740663 0.077 Uiso 1 1 calc R U . . .
 C102 C 0.8790(10) 0.5712(7) 0.2972(4) 0.060(4) Uani 1 1 d . . . . .
 H102 H 0.880902 0.541043 0.306098 0.072 Uiso 1 1 calc R U . . .
 C14 C 0.9522(11) 0.0206(7) 0.3643(4) 0.064(4) Uani 1 1 d . . . . .
 H14A H 0.937704 0.015375 0.342113 0.077 Uiso 1 1 calc R U . . .
 C19 C 1.0756(12) 0.1060(7) 0.4033(4) 0.069(5) Uani 1 1 d . . . . .
 H19 H 1.098084 0.111569 0.423793 0.083 Uiso 1 1 calc R U . . .
 C151 C 1.2252(9) 0.3228(7) 0.4499(4) 0.058(4) Uani 1 1 d . . . . .
 C69 C 0.6797(12) 0.5095(8) 0.7429(6) 0.073(5) Uani 1 1 d . . . . .
 H69 H 0.678427 0.478555 0.735465 0.088 Uiso 1 1 calc R U . . .
 C167 C 1.0604(13) 0.4757(8) 0.6514(5) 0.078(6) Uani 1 1 d . . . . .
 H167 H 1.072340 0.492603 0.670758 0.093 Uiso 1 1 calc R U . . .
 C80 C 0.6353(12) 0.4198(7) 0.3954(5) 0.069(5) Uani 1 1 d . . . . .
 H80 H 0.621197 0.406814 0.415884 0.083 Uiso 1 1 calc R U . . .
 C8 C 0.7530(8) 0.0829(5) 0.3822(4) 0.049(3) Uani 1 1 d . . . . .
 C158 C 1.1405(8) 0.4263(6) 0.5421(3) 0.050(3) Uani 1 1 d . . . . .
 H158 H 1.121998 0.396579 0.545377 0.060 Uiso 1 1 calc R U . . .
 C43 C 1.2945(10) 0.8312(7) 0.3735(5) 0.070(5) Uani 1 1 d . . . . .
 H43 H 1.249677 0.835917 0.381643 0.084 Uiso 1 1 calc R U . . .
 C62 C 0.5250(10) 0.7150(6) 0.6351(4) 0.059(4) Uani 1 1 d . . . . .
 H62 H 0.488590 0.711173 0.619838 0.071 Uiso 1 1 calc R U . . .
 C81 C 0.6633(10) 0.4630(6) 0.3933(5) 0.064(4) Uani 1 1 d . . . . .
 H81 H 0.670430 0.479207 0.413471 0.077 Uiso 1 1 calc R U . . .
 C101 C 0.9260(10) 0.5825(7) 0.2729(4) 0.062(4) Uani 1 1 d . . . . .
 H101 H 0.961021 0.562135 0.265947 0.074 Uiso 1 1 calc R U . . .
 C92 C 0.6314(10) 0.6471(6) 0.4211(4) 0.062(4) Uani 1 1 d . . . . .
 H92 H 0.597752 0.627263 0.412075 0.074 Uiso 1 1 calc R U . . .
 C34 C 1.3439(10) 0.7766(7) 0.2270(4) 0.061(4) Uani 1 1 d . . . . .
 N10 N 1.4578(11) 0.8661(9) 0.2919(4) 0.087(6) Uani 1 1 d . . . . .
 C17 C 1.0568(10) 0.1240(7) 0.3456(4) 0.066(4) Uani 1 1 d . . . . .
 H17A H 1.066618 0.143096 0.327136 0.079 Uiso 1 1 calc R U . . .
 C6 C 0.8904(10) -0.0447(6) 0.3785(4) 0.060(4) Uani 1 1 d . . . . .
 H6 H 0.889379 -0.047305 0.353781 0.072 Uiso 1 1 calc R U . . .
 C33 C 1.4089(10) 0.7962(8) 0.2320(4) 0.064(4) Uani 1 1 d . . . . .
 H33 H 1.445380 0.777518 0.239504 0.077 Uiso 1 1 calc R U . . .
 C27 C 1.4860(11) 0.8620(13) 0.2339(5) 0.096(9) Uani 1 1 d . . . . .
 H27 H 1.517726 0.837463 0.241785 0.115 Uiso 1 1 calc R U . . .
 C20 C 1.0285(11) 0.0693(6) 0.4004(4) 0.063(4) Uani 1 1 d . . . . .
 H20 H 1.017848 0.051521 0.419447 0.075 Uiso 1 1 calc R U . . .
 C93 C 0.6145(11) 0.6796(6) 0.4452(3) 0.060(4) Uani 1 1 d . . . . .
 H93 H 0.569238 0.681997 0.453143 0.072 Uiso 1 1 calc R U . . .
 C42 C 1.3151(11) 0.8492(7) 0.3453(4) 0.067(4) Uani 1 1 d . . . . .
 H42 H 1.284746 0.869468 0.334227 0.080 Uiso 1 1 calc R U . . .
 C38 C 1.2763(11) 0.7075(7) 0.2289(5) 0.070(5) Uani 1 1 d . . . . .
 H38 H 1.272340 0.675739 0.233841 0.084 Uiso 1 1 calc R U . . .
 Cl5 Cl 1.1669(9) 0.0327(6) 0.4587(3) 0.195(8) Uani 1 1 d . . . . .
 C153 C 1.2119(10) 0.3507(6) 0.5048(4) 0.063(4) Uani 1 1 d . . . . .
 H153 H 1.210770 0.345846 0.528161 0.076 Uiso 1 1 calc R U . . .
 C155 C 1.2066(10) 0.4009(7) 0.4578(4) 0.062(4) Uani 1 1 d . . . . .
 H155 H 1.203820 0.430956 0.448751 0.075 Uiso 1 1 calc R U . . .
 C152 C 1.2242(12) 0.3141(7) 0.4844(5) 0.074(5) Uani 1 1 d . . . . .
 H152 H 1.231630 0.284140 0.493035 0.089 Uiso 1 1 calc R U . . .
 C64 C 0.6419(10) 0.7336(6) 0.6451(4) 0.056(4) Uani 1 1 d . . . . .
 H64 H 0.685418 0.742327 0.637015 0.068 Uiso 1 1 calc R U . . .
 C57 C 0.4795(11) 0.6610(8) 0.8270(4) 0.073(5) Uani 1 1 d . . . . .
 H57A H 0.519864 0.673509 0.838596 0.087 Uiso 1 1 calc R U . . .
 H57B H 0.472917 0.628890 0.834485 0.087 Uiso 1 1 calc R U . . .
 C99 C 0.8716(11) 0.6567(8) 0.2703(4) 0.068(5) Uani 1 1 d . . . . .
 H99 H 0.869849 0.686871 0.261391 0.082 Uiso 1 1 calc R U . . .
 C1 C 0.8172(8) -0.0385(6) 0.3911(4) 0.054(3) Uani 1 1 d . . . . .
 H1A H 0.818374 -0.034063 0.415760 0.065 Uiso 1 1 calc R U . . .
 C40 C 1.3994(10) 0.8660(7) 0.2996(4) 0.062(4) Uani 1 1 d . . . . .
 H40 H 1.367143 0.881730 0.286278 0.075 Uiso 1 1 calc R U . . .
 Cl7 Cl 1.2416(19) 0.1763(5) 0.4741(4) 0.277(16) Uani 1 1 d . . . . .
 C54 C 0.4299(11) 0.7374(8) 0.7855(4) 0.069(5) Uani 1 1 d . . . . .
 H54A H 0.435780 0.769652 0.778223 0.083 Uiso 1 1 calc R U . . .
 H54B H 0.390008 0.724642 0.773697 0.083 Uiso 1 1 calc R U . . .
 C16 C 1.0139(10) 0.0889(7) 0.3429(4) 0.063(4) Uani 1 1 d . . . . .
 H16 H 0.992840 0.083172 0.322074 0.076 Uiso 1 1 calc R U . . .
 Cl10 Cl 1.2442(5) 1.0753(3) 0.3473(4) 0.154(5) Uani 1 1 d . . . . .
 C11 C 0.6892(10) 0.1619(5) 0.3659(5) 0.058(4) Uani 1 1 d . . . . .
 C32 C 1.4759(13) 0.8939(10) 0.2604(6) 0.087(7) Uani 1 1 d . . . . .
 H32 H 1.438532 0.915851 0.254747 0.105 Uiso 1 1 calc R U . . .
 C46 C 1.4217(11) 0.8088(10) 0.3465(6) 0.083(6) Uani 1 1 d . . . . .
 H46 H 1.463693 0.800198 0.336606 0.100 Uiso 1 1 calc R U . . .
 C2 C 0.7756(11) -0.0815(5) 0.3833(4) 0.061(4) Uani 1 1 d . . . . .
 H2A H 0.770991 -0.084578 0.358942 0.074 Uiso 1 1 calc R U . . .
 H2B H 0.729401 -0.077894 0.392755 0.074 Uiso 1 1 calc R U . . .
 C10 C 0.6872(14) 0.1278(7) 0.3440(5) 0.076(6) Uani 1 1 d . . . . .
 H10 H 0.663124 0.131058 0.323703 0.091 Uiso 1 1 calc R U . . .
 C98 C 0.8252(10) 0.6430(7) 0.2956(4) 0.063(4) Uani 1 1 d . . . . .
 H98 H 0.790802 0.663423 0.303065 0.076 Uiso 1 1 calc R U . . .
 C55 C 0.4160(12) 0.7365(9) 0.8240(5) 0.076(6) Uani 1 1 d . . . . .
 H55A H 0.451656 0.754269 0.835670 0.092 Uiso 1 1 calc R U . . .
 H55B H 0.371610 0.751039 0.828748 0.092 Uiso 1 1 calc R U . . .
 C9 C 0.7220(14) 0.0861(6) 0.3517(4) 0.071(6) Uani 1 1 d . . . . .
 H9A H 0.723627 0.061462 0.336235 0.085 Uiso 1 1 calc R U . . .
 C56 C 0.4157(11) 0.6900(9) 0.8363(4) 0.075(6) Uani 1 1 d . . . . .
 H56A H 0.374873 0.674263 0.827532 0.091 Uiso 1 1 calc R U . . .
 H56B H 0.411608 0.690906 0.860789 0.091 Uiso 1 1 calc R U . . .
 C3 C 0.8074(13) -0.1246(6) 0.3972(5) 0.073(5) Uani 1 1 d . . . . .
 H3A H 0.807335 -0.123139 0.421724 0.087 Uiso 1 1 calc R U . . .
 H3B H 0.779938 -0.151546 0.390405 0.087 Uiso 1 1 calc R U . . .
 C39 C 1.3373(12) 0.7294(7) 0.2325(6) 0.077(5) Uani 1 1 d . . . . .
 H39 H 1.376032 0.712133 0.239018 0.093 Uiso 1 1 calc R U . . .
 Cl9 Cl 1.2946(12) 0.1195(7) 0.4205(5) 0.197(7) Uiso 1 1 d . . . . .
 Cl4 Cl 1.0782(6) 0.0866(5) 0.4985(3) 0.148(4) Uani 1 1 d . . . . .
 C45 C 1.4004(13) 0.7904(11) 0.3776(5) 0.091(7) Uani 1 1 d . . . . .
 H45 H 1.427408 0.768219 0.388757 0.109 Uiso 1 1 calc R U . . .
 C5 C 0.9141(12) -0.0902(8) 0.3929(6) 0.081(5) Uani 1 1 d . . . . .
 H5A H 0.962103 -0.094317 0.386229 0.097 Uiso 1 1 calc R U . . .
 H5B H 0.913505 -0.087114 0.417361 0.097 Uiso 1 1 calc R U . . .
 C4 C 0.8797(12) -0.1308(8) 0.3850(6) 0.077(5) Uiso 1 1 d . . . . .
 H4A H 0.901323 -0.157338 0.396054 0.092 Uiso 1 1 calc R U . . .
 H4B H 0.880271 -0.136014 0.360662 0.092 Uiso 1 1 calc R U . . .
 C28 C 1.5149(11) 0.8828(11) 0.2008(5) 0.084(7) Uani 1 1 d . . . . .
 H28A H 1.482156 0.904764 0.190951 0.101 Uiso 1 1 calc R U . . .
 H28B H 1.524051 0.858170 0.184392 0.101 Uiso 1 1 calc R U . . .
 C31 C 1.5425(16) 0.9205(13) 0.2692(7) 0.109(10) Uani 1 1 d . . . . .
 H31A H 1.576438 0.899267 0.278871 0.131 Uiso 1 1 calc R U . . .
 H31B H 1.532785 0.944969 0.285563 0.131 Uiso 1 1 calc R U . . .
 Cl8 Cl 1.3830(13) 0.2155(15) 0.4522(8) 0.33(2) Uani 1 1 d . . . . .
 C4S C 1.2600(12) 1.1359(19) 0.3350(7) 0.135(16) Uani 1 1 d . . . . .
 C29 C 1.5809(15) 0.907(2) 0.2105(9) 0.154(19) Uani 1 1 d . . . . .
 H29A H 1.614163 0.884254 0.218447 0.185 Uiso 1 1 calc R U . . .
 H29B H 1.600394 0.922349 0.190601 0.185 Uiso 1 1 calc R U . . .
 Cl11 Cl 1.2156(5) 1.1392(8) 0.2970(2) 0.191(7) Uani 1 1 d . . . . .
 C6S C 1.4333(11) 0.7673(13) 0.5132(10) 0.117(13) Uani 1 1 d . . . . .
 C30 C 1.570(3) 0.9418(19) 0.2365(10) 0.16(2) Uani 1 1 d . . . . .
 H30A H 1.538104 0.965309 0.228326 0.189 Uiso 1 1 calc R U . . .
 H30B H 1.614185 0.957388 0.241157 0.189 Uiso 1 1 calc R U . . .
 C175 C 1.308(3) 0.1704(15) 0.4428(13) 0.16(2) Uani 1 1 d . . . . .
 Cl22 Cl 1.0812(6) 0.5931(4) 0.6339(3) 0.124(3) Uiso 1 1 d . . . . .
 Cl2 Cl 1.0371(7) 0.9214(5) 0.3179(3) 0.148(4) Uiso 1 1 d . . . . .
 Cl3 Cl 1.1360(6) 0.8930(4) 0.3658(3) 0.133(3) Uiso 1 1 d . . . . .
 Cl13 Cl 0.9432(11) -0.0024(7) 0.4587(5) 0.198(6) Uiso 1 1 d . . . . .
 Cl1 Cl 1.5753(9) 0.2144(6) 0.4427(4) 0.177(5) Uiso 1 1 d . . . . .
 Cl15 Cl 1.1418(6) 0.4436(4) 0.3716(3) 0.134(3) Uiso 1 1 d . . . . .
 Cl20 Cl 1.1238(8) 0.9886(5) 0.3444(4) 0.153(4) Uiso 1 1 d . . . . .
 Cl19 Cl 1.6331(11) 0.7014(7) 0.3343(5) 0.196(6) Uiso 1 1 d . . . . .
 Cl14 Cl 1.1720(8) 0.6578(6) 0.6655(4) 0.165(4) Uiso 1 1 d . . . . .
 Cl21 Cl 0.9297(8) 0.1751(5) 0.3969(4) 0.163(4) Uiso 1 1 d . . . . .
 C1S C 1.128(3) 0.9390(18) 0.3377(13) 0.144(13) Uiso 1 1 d . . . . .
 Cl2T Cl 0.8020(4) 0.7815(3) 0.68088(19) 0.1230(19) Uiso 1 1 d . . . . .
 Cl4T Cl 1.5667(4) 0.7613(2) 0.28931(18) 0.1133(17) Uiso 1 1 d . . . . .
 Cl5T Cl 1.6602(5) 0.6975(3) 0.2630(2) 0.137(2) Uiso 1 1 d . . . . .
 Cl3T Cl 0.7740(4) 0.8793(3) 0.6967(2) 0.1263(19) Uiso 1 1 d . . . . .
 C2S C 1.1427(16) 0.0487(10) 0.5000(7) 0.112(7) Uiso 1 1 d . . . . .
 Cl1T Cl 0.8408(5) 0.8570(3) 0.6399(2) 0.138(2) Uiso 1 1 d . . . . .
 C1T C 1.6427(18) 0.7209(12) 0.2966(8) 0.125(8) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O17 C77 1.356(19) . ?
 O17 C142 1.427(17) . ?
 O15 C74 1.39(2) . ?
 O15 C94 1.45(2) . ?
 O5 C25 1.34(2) . ?
 O5 C127 1.417(18) . ?
 O11 C51 1.354(18) . ?
 O11 C148 1.398(19) . ?
 O16 C75 1.34(2) . ?
 O16 C118 1.436(17) . ?
 O7 C37 1.42(2) . ?
 O7 C47 1.33(2) . ?
 N6 C25 1.35(2) . ?
 N6 C24 1.37(2) . ?
 O12 C52 1.37(2) . ?
 O12 C172 1.43(2) . ?
 N21 C73 1.36(2) . ?
 N21 C75 1.34(2) . ?
 O9 C100 1.40(2) . ?
 O9 C48 1.34(2) . ?
 O14 C76 1.32(2) . ?
 O14 C70 1.40(3) . ?
 O1 C21 1.32(2) . ?
 O1 C11 1.44(2) . ?
 O18 C78 1.37(2) . ?
 O18 C166 1.421(18) . ?
 O3 C23 1.29(2) . ?
 O3 C103 1.425(19) . ?
 N13 C47 1.32(2) . ?
 N13 C49 1.37(2) . ?
 N19 C73 1.30(2) . ?
 N19 C74 1.31(2) . ?
 N20 C74 1.33(2) . ?
 N20 C75 1.32(2) . ?
 C139 C135 1.46(2) . ?
 C139 C140 1.43(2) . ?
 C139 C144 1.39(2) . ?
 N18 H18 0.8800 . ?
 N18 C58 1.46(2) . ?
 N18 C66 1.30(3) . ?
 O13 C73 1.329(19) . ?
 O13 C63 1.425(19) . ?
 N14 H14 0.8800 . ?
 N14 C51 1.32(2) . ?
 N14 C50 1.39(2) . ?
 O10 C124 1.44(2) . ?
 O10 C49 1.390(18) . ?
 N7 C25 1.32(2) . ?
 N7 C26 1.31(2) . ?
 O4 C18 1.39(3) . ?
 O4 C24 1.32(2) . ?
 C67 C66 1.46(3) . ?
 C67 C72 1.31(3) . ?
 C67 C68 1.40(3) . ?
 Cl18 C6S 1.78(3) . ?
 N16 C52 1.32(2) . ?
 N16 C50 1.38(2) . ?
 C111 C115 1.511(18) . ?
 C111 C112 1.38(2) . ?
 C111 C110 1.38(2) . ?
 O8 C50 1.26(2) . ?
 O8 C44 1.422(19) . ?
 N4 C23 1.36(2) . ?
 N4 C22 1.31(2) . ?
 N11 C47 1.35(2) . ?
 N11 C48 1.33(2) . ?
 C113 C114 1.42(2) . ?
 C113 C112 1.37(2) . ?
 C113 C121 1.45(2) . ?
 C133 C130 1.51(2) . ?
 C133 C138 1.37(2) . ?
 C133 C134 1.39(2) . ?
 C130 C131 1.40(2) . ?
 C130 C129 1.40(2) . ?
 O2 C22 1.37(2) . ?
 O2 C79 1.40(2) . ?
 O6 C26 1.34(2) . ?
 O6 C151 1.40(2) . ?
 C77 N23 1.34(2) . ?
 C77 N22 1.34(2) . ?
 N15 C52 1.27(2) . ?
 N15 C51 1.35(2) . ?
 C78 N23 1.30(2) . ?
 C78 N24 1.28(2) . ?
 C145 C137 1.49(2) . ?
 C145 C146 1.37(2) . ?
 C145 C150 1.38(2) . ?
 N12 C48 1.33(2) . ?
 N12 C49 1.29(2) . ?
 N3 H3 0.8800 . ?
 N3 C22 1.37(2) . ?
 N3 C21 1.33(2) . ?
 C161 C169 1.50(2) . ?
 C161 C162 1.38(2) . ?
 C161 C160 1.36(2) . ?
 C115 C120 1.40(2) . ?
 C115 C116 1.37(2) . ?
 N22 C76 1.33(2) . ?
 C127 C132 1.37(2) . ?
 C127 C128 1.41(2) . ?
 C114 H114 0.9500 . ?
 C114 C109 1.40(2) . ?
 C112 H112 0.9500 . ?
 C109 C106 1.51(2) . ?
 C109 C110 1.42(2) . ?
 C106 C105 1.39(2) . ?
 C106 C107 1.406(19) . ?
 C100 C101 1.41(3) . ?
 C100 C99 1.33(3) . ?
 C138 H138 0.9500 . ?
 C138 C137 1.38(2) . ?
 C90 H90 0.9500 . ?
 C90 C85 1.42(2) . ?
 C90 C89 1.41(2) . ?
 C85 C86 1.35(2) . ?
 C85 C82 1.50(2) . ?
 C134 H134 0.9500 . ?
 C134 C135 1.37(2) . ?
 N24 H24 0.8800 . ?
 N24 C76 1.40(2) . ?
 C23 N5 1.30(2) . ?
 C142 C143 1.34(2) . ?
 C142 C141 1.45(2) . ?
 C137 C136 1.41(2) . ?
 N1 H1 0.8800 . ?
 N1 C7 1.26(2) . ?
 N1 C1 1.46(2) . ?
 C86 H86 0.9500 . ?
 C86 C87 1.42(2) . ?
 C157 C162 1.40(2) . ?
 C157 C154 1.49(2) . ?
 C157 C158 1.39(2) . ?
 C108 H108 0.9500 . ?
 C108 C107 1.44(2) . ?
 C108 C103 1.31(2) . ?
 C118 C117 1.35(3) . ?
 C118 C119 1.36(3) . ?
 C173 H173 0.9500 . ?
 C173 C174 1.43(3) . ?
 C173 C172 1.35(3) . ?
 C88 H88 0.9500 . ?
 C88 C87 1.40(2) . ?
 C88 C89 1.34(2) . ?
 C110 H110 0.9500 . ?
 C131 H131 0.9500 . ?
 C131 C132 1.39(2) . ?
 N8 H8 0.8800 . ?
 N8 C26 1.36(2) . ?
 N8 C24 1.31(3) . ?
 C58 H58 1.0000 . ?
 C58 C53 1.50(3) . ?
 C58 C57 1.51(2) . ?
 C148 C147 1.39(2) . ?
 C148 C149 1.39(2) . ?
 C66 H66 0.9500 . ?
 C135 C136 1.41(2) . ?
 C105 H105 0.9500 . ?
 C105 C104 1.36(2) . ?
 C120 H120 0.9500 . ?
 C120 C119 1.39(2) . ?
 C132 H132 0.9500 . ?
 C87 C91 1.49(2) . ?
 C136 H136 0.9500 . ?
 C146 H146 0.9500 . ?
 C146 C147 1.39(2) . ?
 C124 C125 1.43(3) . ?
 C124 C123 1.34(3) . ?
 N17 H17 0.8800 . ?
 N17 C53 1.48(2) . ?
 N17 C59 1.29(3) . ?
 C63 C62 1.35(3) . ?
 C63 C64 1.38(2) . ?
 C121 C126 1.41(2) . ?
 C121 C122 1.43(2) . ?
 C37 C36 1.34(3) . ?
 C37 C38 1.40(3) . ?
 C107 H107 0.9500 . ?
 C104 H104 0.9500 . ?
 C104 C103 1.45(2) . ?
 C82 C83 1.40(2) . ?
 C82 C81 1.34(3) . ?
 C140 H140 0.9500 . ?
 C140 C141 1.35(2) . ?
 N5 C21 1.34(2) . ?
 Cl6 C2S 1.74(3) . ?
 C169 C174 1.40(3) . ?
 C169 C170 1.39(2) . ?
 C143 H143 0.9500 . ?
 C143 C144 1.42(2) . ?
 C150 H150 0.9500 . ?
 C150 C149 1.39(2) . ?
 C174 H174 0.9500 . ?
 Cl17 C6S 1.67(4) . ?
 C18 C19 1.31(3) . ?
 C18 C17 1.44(2) . ?
 C117 H117 0.9500 . ?
 C117 C116 1.43(2) . ?
 C125 H125 0.9500 . ?
 C125 C126 1.39(2) . ?
 C96 H96 0.9500 . ?
 C96 C91 1.34(2) . ?
 C96 C95 1.40(2) . ?
 C166 C165 1.37(3) . ?
 C166 C167 1.37(3) . ?
 C170 H170 0.9500 . ?
 C170 C171 1.38(3) . ?
 C144 H144 0.9500 . ?
 Cl12 C4S 1.77(3) . ?
 C129 H129 0.9500 . ?
 C129 C128 1.36(2) . ?
 N2 C14 1.29(3) . ?
 N2 C6 1.41(3) . ?
 C53 H53 1.0000 . ?
 C53 C54 1.54(2) . ?
 C89 C97 1.52(2) . ?
 C126 H126 0.9500 . ?
 C172 C171 1.39(3) . ?
 C147 H147 0.9500 . ?
 C168 H168 0.9500 . ?
 C168 C163 1.39(3) . ?
 C168 C167 1.36(3) . ?
 C171 H171 0.9500 . ?
 C84 H84 0.9500 . ?
 C84 C79 1.37(2) . ?
 C84 C83 1.42(3) . ?
 C79 C80 1.46(2) . ?
 C119 H119 0.9500 . ?
 C122 H122 0.9500 . ?
 C122 C123 1.38(2) . ?
 C128 H128 0.9500 . ?
 C123 H123 0.9500 . ?
 C162 H162 0.9500 . ?
 C154 C153 1.40(3) . ?
 C154 C155 1.41(2) . ?
 C141 H141 0.9500 . ?
 C159 C160 1.43(2) . ?
 C159 C163 1.44(2) . ?
 C159 C158 1.45(2) . ?
 C97 C102 1.34(3) . ?
 C97 C98 1.39(3) . ?
 C60 C65 1.32(3) . ?
 C60 C61 1.37(3) . ?
 C60 C59 1.48(2) . ?
 C70 C71 1.39(3) . ?
 C70 C69 1.39(3) . ?
 C36 H36 0.9500 . ?
 C36 C35 1.38(3) . ?
 C13 H13 0.9500 . ?
 C13 C12 1.42(2) . ?
 C13 C8 1.32(2) . ?
 C72 H72 0.9500 . ?
 C72 C71 1.37(3) . ?
 C44 C43 1.39(3) . ?
 C44 C45 1.34(3) . ?
 C94 C95 1.35(3) . ?
 C94 C93 1.32(3) . ?
 C71 H71 0.9500 . ?
 C149 H149 0.9500 . ?
 C91 C92 1.42(3) . ?
 C160 H160 0.9500 . ?
 C83 H83 0.9500 . ?
 C15 C14 1.46(3) . ?
 C15 C20 1.37(2) . ?
 C15 C16 1.45(2) . ?
 C116 H116 0.9500 . ?
 C164 H164 0.9500 . ?
 C164 C165 1.39(3) . ?
 C164 C163 1.40(2) . ?
 N9 H9 0.8800 . ?
 N9 C33 1.33(3) . ?
 N9 C27 1.48(3) . ?
 Cl16 C6S 1.87(4) . ?
 C41 C42 1.36(3) . ?
 C41 C40 1.51(3) . ?
 C41 C46 1.45(3) . ?
 C165 H165 0.9500 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.36(3) . ?
 C156 H156 0.9500 . ?
 C156 C151 1.35(3) . ?
 C156 C155 1.33(3) . ?
 C68 H68 0.9500 . ?
 C68 C69 1.40(3) . ?
 C65 H65 0.9500 . ?
 C65 C64 1.45(2) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.52(2) . ?
 C35 H35 0.9500 . ?
 C35 C34 1.36(3) . ?
 C95 H95 0.9500 . ?
 C61 H61 0.9500 . ?
 C61 C62 1.37(2) . ?
 C59 H59 0.9500 . ?
 C102 H102 0.9500 . ?
 C102 C101 1.39(2) . ?
 C14 H14A 0.9500 . ?
 C19 H19 0.9500 . ?
 C19 C20 1.42(3) . ?
 C151 C152 1.41(3) . ?
 C69 H69 0.9500 . ?
 C167 H167 0.9500 . ?
 C80 H80 0.9500 . ?
 C80 C81 1.38(3) . ?
 C8 C9 1.37(2) . ?
 C158 H158 0.9500 . ?
 C43 H43 0.9500 . ?
 C43 C42 1.32(3) . ?
 C62 H62 0.9500 . ?
 C81 H81 0.9500 . ?
 C101 H101 0.9500 . ?
 C92 H92 0.9500 . ?
 C92 C93 1.40(2) . ?
 C34 C33 1.42(3) . ?
 C34 C39 1.40(3) . ?
 N10 C40 1.19(3) . ?
 N10 C32 1.55(3) . ?
 C17 H17A 0.9500 . ?
 C17 C16 1.33(3) . ?
 C6 H6 1.0000 . ?
 C6 C1 1.54(2) . ?
 C6 C5 1.52(3) . ?
 C33 H33 0.9500 . ?
 C27 H27 1.0000 . ?
 C27 C32 1.43(4) . ?
 C27 C28 1.57(3) . ?
 C20 H20 0.9500 . ?
 C93 H93 0.9500 . ?
 C42 H42 0.9500 . ?
 C38 H38 0.9500 . ?
 C38 C39 1.37(3) . ?
 Cl5 C2S 1.79(3) . ?
 C153 H153 0.9500 . ?
 C153 C152 1.37(3) . ?
 C155 H155 0.9500 . ?
 C152 H152 0.9500 . ?
 C64 H64 0.9500 . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C57 C56 1.56(3) . ?
 C99 H99 0.9500 . ?
 C99 C98 1.42(3) . ?
 C1 H1A 1.0000 . ?
 C1 C2 1.53(2) . ?
 C40 H40 0.9500 . ?
 Cl7 C175 1.82(7) . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.58(3) . ?
 C16 H16 0.9500 . ?
 Cl10 C4S 1.86(5) . ?
 C11 C10 1.33(3) . ?
 C32 H32 1.0000 . ?
 C32 C31 1.56(3) . ?
 C46 H46 0.9500 . ?
 C46 C45 1.43(3) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.51(2) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.43(3) . ?
 C98 H98 0.9500 . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C56 1.44(4) . ?
 C9 H9A 0.9500 . ?
 C56 H56A 0.9900 . ?
 C56 H56B 0.9900 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.51(3) . ?
 C39 H39 0.9500 . ?
 Cl9 C175 1.75(5) . ?
 Cl4 C2S 1.68(3) . ?
 C45 H45 0.9500 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C4 1.40(3) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C28 C29 1.53(4) . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C30 1.56(4) . ?
 Cl8 C175 2.01(6) . ?
 C4S Cl11 1.76(3) . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 C30 1.47(7) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 Cl2 C1S 2.02(6) . ?
 Cl3 C1S 1.76(5) . ?
 Cl20 C1S 1.47(5) . ?
 Cl19 C1T 1.63(4) . ?
 Cl4T C1T 1.93(4) . ?
 Cl5T C1T 1.55(4) . ?

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 114.1(12) . . ?
 C74 O15 C94 113.5(12) . . ?
 C25 O5 C127 114.7(13) . . ?
 C51 O11 C148 114.0(11) . . ?
 C75 O16 C118 114.4(11) . . ?
 C47 O7 C37 120.4(12) . . ?
 C24 N6 C25 112.6(15) . . ?
 C52 O12 C172 113.2(13) . . ?
 C75 N21 C73 111.5(13) . . ?
 C48 O9 C100 117.2(13) . . ?
 C76 O14 C70 119.3(13) . . ?
 C21 O1 C11 118.8(14) . . ?
 C78 O18 C166 114.9(12) . . ?
 C23 O3 C103 116.5(13) . . ?
 C47 N13 C49 109.4(15) . . ?
 C74 N19 C73 113.3(13) . . ?
 C75 N20 C74 112.3(12) . . ?
 C140 C139 C135 120.2(14) . . ?
 C144 C139 C135 120.9(15) . . ?
 C144 C139 C140 118.8(15) . . ?
 C58 N18 H18 120.0 . . ?
 C66 N18 H18 120.1 . . ?
 C66 N18 C58 119.9(16) . . ?
 C73 O13 C63 121.9(12) . . ?
 C51 N14 H14 123.2 . . ?
 C51 N14 C50 112.9(14) . . ?
 C50 N14 H14 123.9 . . ?
 C49 O10 C124 112.5(12) . . ?
 C25 N7 C26 114.7(13) . . ?
 C24 O4 C18 117.6(15) . . ?
 C66 C67 C68 115.5(19) . . ?
 C72 C67 C66 123.7(17) . . ?
 C72 C67 C68 121(2) . . ?
 N19 C73 N21 127.5(13) . . ?
 N19 C73 O13 113.3(14) . . ?
 O13 C73 N21 119.1(14) . . ?
 C52 N16 C50 111.4(14) . . ?
 C112 C111 C115 122.1(13) . . ?
 C110 C111 C115 116.7(13) . . ?
 C110 C111 C112 121.0(13) . . ?
 N19 C74 O15 115.6(14) . . ?
 N19 C74 N20 127.7(15) . . ?
 N20 C74 O15 116.6(13) . . ?
 C50 O8 C44 121.6(13) . . ?
 C22 N4 C23 113.2(15) . . ?
 C48 N11 C47 110.0(14) . . ?
 C114 C113 C121 117.5(13) . . ?
 C112 C113 C114 119.2(14) . . ?
 C112 C113 C121 123.4(14) . . ?
 C138 C133 C130 119.7(13) . . ?
 C138 C133 C134 119.4(14) . . ?
 C134 C133 C130 120.9(13) . . ?
 C131 C130 C133 120.3(12) . . ?
 C131 C130 C129 117.5(13) . . ?
 C129 C130 C133 122.2(12) . . ?
 C22 O2 C79 111.8(14) . . ?
 C26 O6 C151 113.9(13) . . ?
 N23 C77 O17 119.6(13) . . ?
 N23 C77 N22 127.4(14) . . ?
 N22 C77 O17 112.9(13) . . ?
 C52 N15 C51 112.6(14) . . ?
 N23 C78 O18 117.3(14) . . ?
 N23 C78 N24 130.7(18) . . ?
 N24 C78 O18 112.0(16) . . ?
 N6 C25 O5 115.4(16) . . ?
 N7 C25 O5 118.2(14) . . ?
 N7 C25 N6 126.4(16) . . ?
 C146 C145 C137 121.6(14) . . ?
 C146 C145 C150 117.6(14) . . ?
 C150 C145 C137 120.8(13) . . ?
 C78 N23 C77 112.4(14) . . ?
 C49 N12 C48 112.4(14) . . ?
 C22 N3 H3 124.2 . . ?
 C21 N3 H3 124.5 . . ?
 C21 N3 C22 111.3(15) . . ?
 C162 C161 C169 121.6(14) . . ?
 C160 C161 C169 117.6(14) . . ?
 C160 C161 C162 120.8(15) . . ?
 C120 C115 C111 122.0(13) . . ?
 C116 C115 C111 119.3(13) . . ?
 C116 C115 C120 118.7(12) . . ?
 C76 N22 C77 111.5(14) . . ?
 O5 C127 C128 118.4(14) . . ?
 C132 C127 O5 119.0(13) . . ?
 C132 C127 C128 122.6(14) . . ?
 C113 C114 H114 120.3 . . ?
 C113 C114 C109 119.4(13) . . ?
 C109 C114 H114 120.3 . . ?
 C111 C112 C113 121.6(14) . . ?
 C111 C112 H112 119.3 . . ?
 C113 C112 H112 119.1 . . ?
 N21 C75 O16 114.4(13) . . ?
 N20 C75 O16 118.3(12) . . ?
 N20 C75 N21 127.1(14) . . ?
 C114 C109 C106 122.2(13) . . ?
 C110 C109 C114 120.3(13) . . ?
 C110 C109 C106 117.5(12) . . ?
 C105 C106 C109 120.9(12) . . ?
 C107 C106 C109 119.3(12) . . ?
 C107 C106 C105 119.8(13) . . ?
 C101 C100 O9 116.4(17) . . ?
 C101 C100 C99 123.5(16) . . ?
 C99 C100 O9 119.9(18) . . ?
 C133 C138 H138 119.0 . . ?
 C137 C138 C133 122.0(13) . . ?
 C137 C138 H138 119.0 . . ?
 C85 C90 H90 120.5 . . ?
 C85 C90 C89 118.7(14) . . ?
 C89 C90 H90 120.8 . . ?
 N16 C52 O12 111.7(15) . . ?
 N15 C52 O12 117.2(16) . . ?
 N15 C52 N16 131.1(15) . . ?
 C90 C85 C82 119.4(13) . . ?
 C86 C85 C90 119.4(14) . . ?
 C86 C85 C82 121.2(13) . . ?
 C133 C134 H134 119.1 . . ?
 C135 C134 C133 122.0(14) . . ?
 C135 C134 H134 119.0 . . ?
 C78 N24 H24 124.7 . . ?
 C78 N24 C76 110.8(16) . . ?
 C76 N24 H24 124.5 . . ?
 O3 C23 N4 115.9(14) . . ?
 O3 C23 N5 118.0(14) . . ?
 N5 C23 N4 126.0(15) . . ?
 C143 C142 O17 122.7(13) . . ?
 C143 C142 C141 120.8(13) . . ?
 C141 C142 O17 116.5(13) . . ?
 C138 C137 C145 121.6(13) . . ?
 C138 C137 C136 117.0(13) . . ?
 C136 C137 C145 121.3(14) . . ?
 C7 N1 H1 121.6 . . ?
 C7 N1 C1 117.0(15) . . ?
 C1 N1 H1 121.4 . . ?
 C85 C86 H86 119.3 . . ?
 C85 C86 C87 121.0(14) . . ?
 C87 C86 H86 119.7 . . ?
 C162 C157 C154 121.5(15) . . ?
 C158 C157 C162 118.7(15) . . ?
 C158 C157 C154 119.8(15) . . ?
 C107 C108 H108 120.4 . . ?
 C103 C108 H108 120.7 . . ?
 C103 C108 C107 118.9(13) . . ?
 O11 C51 N15 117.9(14) . . ?
 N14 C51 O11 114.6(13) . . ?
 N14 C51 N15 127.3(13) . . ?
 C117 C118 O16 119.8(15) . . ?
 C117 C118 C119 123.4(14) . . ?
 C119 C118 O16 116.7(15) . . ?
 C174 C173 H173 120.8 . . ?
 C172 C173 H173 120.3 . . ?
 C172 C173 C174 118.9(17) . . ?
 C87 C88 H88 119.5 . . ?
 C89 C88 H88 119.7 . . ?
 C89 C88 C87 120.8(15) . . ?
 C111 C110 C109 118.5(13) . . ?
 C111 C110 H110 121.0 . . ?
 C109 C110 H110 120.5 . . ?
 C130 C131 H131 119.2 . . ?
 C130 C131 C132 121.6(14) . . ?
 C132 C131 H131 119.2 . . ?
 C26 N8 H8 123.2 . . ?
 C24 N8 H8 122.7 . . ?
 C24 N8 C26 114.1(14) . . ?
 N18 C58 H58 109.4 . . ?
 N18 C58 C53 108.4(15) . . ?
 N18 C58 C57 107.2(14) . . ?
 C53 C58 H58 109.5 . . ?
 C57 C58 H58 109.1 . . ?
 C57 C58 C53 113.1(17) . . ?
 C147 C148 O11 117.7(14) . . ?
 C147 C148 C149 121.0(14) . . ?
 C149 C148 O11 121.3(14) . . ?
 N18 C66 C67 121.4(18) . . ?
 N18 C66 H66 119.1 . . ?
 C67 C66 H66 119.5 . . ?
 C134 C135 C139 121.4(14) . . ?
 C134 C135 C136 117.5(13) . . ?
 C136 C135 C139 121.1(14) . . ?
 C106 C105 H105 118.9 . . ?
 C104 C105 C106 122.5(14) . . ?
 C104 C105 H105 118.6 . . ?
 C115 C120 H120 119.5 . . ?
 C115 C120 C119 121.2(14) . . ?
 C119 C120 H120 119.3 . . ?
 C127 C132 C131 118.0(13) . . ?
 C127 C132 H132 121.0 . . ?
 C131 C132 H132 121.0 . . ?
 C86 C87 C91 122.1(14) . . ?
 C88 C87 C86 118.8(14) . . ?
 C88 C87 C91 119.0(14) . . ?
 C137 C136 C135 122.1(13) . . ?
 C137 C136 H136 119.1 . . ?
 C135 C136 H136 118.8 . . ?
 O14 C76 N22 120.7(15) . . ?
 O14 C76 N24 112.2(14) . . ?
 N22 C76 N24 127.0(16) . . ?
 C145 C146 H146 118.4 . . ?
 C147 C146 C145 123.2(15) . . ?
 C147 C146 H146 118.4 . . ?
 C125 C124 O10 114.7(16) . . ?
 C123 C124 O10 122.3(16) . . ?
 C123 C124 C125 122.9(15) . . ?
 C53 N17 H17 121.8 . . ?
 C59 N17 H17 122.1 . . ?
 C59 N17 C53 116.0(16) . . ?
 C62 C63 O13 117.7(14) . . ?
 C62 C63 C64 122.7(15) . . ?
 C64 C63 O13 118.5(15) . . ?
 C126 C121 C113 122.0(14) . . ?
 C126 C121 C122 116.6(15) . . ?
 C122 C121 C113 121.3(15) . . ?
 C36 C37 O7 118.8(16) . . ?
 C36 C37 C38 119.4(17) . . ?
 C38 C37 O7 121.5(16) . . ?
 C106 C107 C108 118.5(13) . . ?
 C106 C107 H107 120.9 . . ?
 C108 C107 H107 120.6 . . ?
 N16 C50 N14 123.8(15) . . ?
 O8 C50 N14 122.1(15) . . ?
 O8 C50 N16 113.4(14) . . ?
 N4 C22 O2 119.7(15) . . ?
 N4 C22 N3 127.6(16) . . ?
 N3 C22 O2 112.5(15) . . ?
 C105 C104 H104 121.8 . . ?
 C105 C104 C103 116.2(14) . . ?
 C103 C104 H104 122.0 . . ?
 C108 C103 O3 121.7(14) . . ?
 C108 C103 C104 123.7(15) . . ?
 C104 C103 O3 114.4(14) . . ?
 C83 C82 C85 117.1(15) . . ?
 C83 C82 C81 120.3(16) . . ?
 C81 C82 C85 122.5(14) . . ?
 C139 C140 H140 119.1 . . ?
 C141 C140 C139 121.7(14) . . ?
 C141 C140 H140 119.1 . . ?
 C21 N5 C23 114.3(14) . . ?
 C174 C169 C161 119.6(14) . . ?
 C170 C169 C161 121.0(15) . . ?
 C170 C169 C174 119.3(15) . . ?
 N7 C26 N8 126.0(15) . . ?
 O6 C26 N7 119.0(13) . . ?
 O6 C26 N8 114.9(14) . . ?
 C142 C143 H143 119.5 . . ?
 C142 C143 C144 120.8(14) . . ?
 C144 C143 H143 119.7 . . ?
 C145 C150 H150 119.2 . . ?
 C149 C150 C145 121.5(15) . . ?
 C149 C150 H150 119.3 . . ?
 C173 C174 H174 120.8 . . ?
 C169 C174 C173 118.4(16) . . ?
 C169 C174 H174 120.9 . . ?
 N3 C21 O1 110.9(16) . . ?
 N5 C21 O1 121.7(16) . . ?
 N5 C21 N3 127.3(15) . . ?
 O4 C18 C17 116.7(17) . . ?
 C19 C18 O4 119.9(17) . . ?
 C19 C18 C17 122(2) . . ?
 C118 C117 H117 120.8 . . ?
 C118 C117 C116 118.3(15) . . ?
 C116 C117 H117 120.9 . . ?
 C124 C125 H125 121.4 . . ?
 C124 C125 C126 117.3(16) . . ?
 C126 C125 H125 121.3 . . ?
 C91 C96 H96 119.8 . . ?
 C91 C96 C95 120.9(15) . . ?
 C95 C96 H96 119.3 . . ?
 C165 C166 O18 121.0(16) . . ?
 C167 C166 O18 118.9(16) . . ?
 C167 C166 C165 120.1(15) . . ?
 C169 C170 H170 118.6 . . ?
 C169 C170 C171 123.2(17) . . ?
 C171 C170 H170 118.2 . . ?
 C139 C144 C143 119.4(16) . . ?
 C139 C144 H144 120.3 . . ?
 C143 C144 H144 120.3 . . ?
 C130 C129 H129 118.8 . . ?
 C128 C129 C130 122.6(14) . . ?
 C128 C129 H129 118.5 . . ?
 C14 N2 C6 119.5(15) . . ?
 C58 C53 H53 109.3 . . ?
 C58 C53 C54 111.6(16) . . ?
 N17 C53 C58 109.0(15) . . ?
 N17 C53 H53 109.4 . . ?
 N17 C53 C54 108.2(14) . . ?
 C54 C53 H53 109.4 . . ?
 C90 C89 C97 116.0(14) . . ?
 C88 C89 C90 120.9(14) . . ?
 C88 C89 C97 123.0(15) . . ?
 O7 C47 N11 109.9(15) . . ?
 N13 C47 O7 119.9(16) . . ?
 N13 C47 N11 130.1(17) . . ?
 C121 C126 C125 121.8(16) . . ?
 C121 C126 H126 119.2 . . ?
 C125 C126 H126 119.0 . . ?
 C173 C172 O12 118.3(16) . . ?
 C173 C172 C171 124.7(16) . . ?
 C171 C172 O12 117.0(15) . . ?
 N11 C48 O9 115.0(14) . . ?
 N11 C48 N12 128.9(17) . . ?
 N12 C48 O9 116.1(15) . . ?
 N13 C49 O10 112.5(14) . . ?
 N12 C49 N13 129.0(14) . . ?
 N12 C49 O10 118.5(14) . . ?
 C148 C147 C146 117.6(15) . . ?
 C148 C147 H147 121.3 . . ?
 C146 C147 H147 121.2 . . ?
 C163 C168 H168 118.8 . . ?
 C163 C168 C167 122.2(19) . . ?
 C167 C168 H168 119.0 . . ?
 N6 C24 O4 118.5(16) . . ?
 N6 C24 N8 125.8(13) . . ?
 N8 C24 O4 115.7(16) . . ?
 C170 C171 H171 122.7 . . ?
 C172 C171 C170 115.5(17) . . ?
 C172 C171 H171 121.8 . . ?
 C79 C84 H84 119.4 . . ?
 C79 C84 C83 121.0(15) . . ?
 C83 C84 H84 119.6 . . ?
 O2 C79 C80 118.5(15) . . ?
 C84 C79 O2 121.2(14) . . ?
 C84 C79 C80 120.2(15) . . ?
 C118 C119 C120 118.4(14) . . ?
 C118 C119 H119 120.8 . . ?
 C120 C119 H119 120.8 . . ?
 C121 C122 H122 118.9 . . ?
 C123 C122 C121 122.2(15) . . ?
 C123 C122 H122 118.9 . . ?
 C127 C128 H128 120.9 . . ?
 C129 C128 C127 117.6(15) . . ?
 C129 C128 H128 121.5 . . ?
 C124 C123 C122 118.9(15) . . ?
 C124 C123 H123 120.6 . . ?
 C122 C123 H123 120.5 . . ?
 C161 C162 C157 121.0(15) . . ?
 C161 C162 H162 119.4 . . ?
 C157 C162 H162 119.6 . . ?
 C153 C154 C157 121.4(13) . . ?
 C155 C154 C157 121.9(15) . . ?
 C155 C154 C153 116.7(15) . . ?
 C142 C141 H141 120.9 . . ?
 C140 C141 C142 118.3(14) . . ?
 C140 C141 H141 120.8 . . ?
 C160 C159 C163 121.3(15) . . ?
 C160 C159 C158 115.3(14) . . ?
 C158 C159 C163 123.4(15) . . ?
 C102 C97 C89 125.5(16) . . ?
 C98 C97 C89 115.8(15) . . ?
 C98 C97 C102 118.6(15) . . ?
 C65 C60 C61 122.4(16) . . ?
 C65 C60 C59 116.6(16) . . ?
 C61 C60 C59 120.8(18) . . ?
 C71 C70 O14 121(2) . . ?
 C69 C70 O14 118.7(18) . . ?
 C69 C70 C71 120(2) . . ?
 C37 C36 H36 120.2 . . ?
 C37 C36 C35 119.9(18) . . ?
 C35 C36 H36 119.8 . . ?
 C12 C13 H13 119.5 . . ?
 C8 C13 H13 119.8 . . ?
 C8 C13 C12 120.8(14) . . ?
 C67 C72 H72 118.6 . . ?
 C67 C72 C71 123(2) . . ?
 C71 C72 H72 118.4 . . ?
 C43 C44 O8 118.5(17) . . ?
 C43 C44 C45 122.9(17) . . ?
 C45 C44 O8 118.6(16) . . ?
 C95 C94 O15 116.7(15) . . ?
 C95 C94 C93 124.6(16) . . ?
 C93 C94 O15 118.7(16) . . ?
 C70 C71 C72 119(2) . . ?
 C70 C71 H71 120.3 . . ?
 C72 C71 H71 120.8 . . ?
 C148 C149 H149 120.7 . . ?
 C150 C149 C148 119.2(15) . . ?
 C150 C149 H149 120.2 . . ?
 C96 C91 C87 122.3(14) . . ?
 C96 C91 C92 119.4(15) . . ?
 C92 C91 C87 118.3(15) . . ?
 C161 C160 C159 122.3(15) . . ?
 C161 C160 H160 118.8 . . ?
 C159 C160 H160 118.9 . . ?
 C82 C83 H83 121.3 . . ?
 C84 C83 C82 117.6(17) . . ?
 C84 C83 H83 121.1 . . ?
 C20 C15 C14 126.4(17) . . ?
 C16 C15 C14 117.0(14) . . ?
 C16 C15 C20 116.6(17) . . ?
 C115 C116 C117 119.9(14) . . ?
 C115 C116 H116 120.2 . . ?
 C117 C116 H116 119.9 . . ?
 C165 C164 H164 120.4 . . ?
 C163 C164 H164 120.2 . . ?
 C163 C164 C165 119.4(17) . . ?
 C33 N9 H9 119.5 . . ?
 C33 N9 C27 121(2) . . ?
 C27 N9 H9 119.8 . . ?
 C42 C41 C40 122.7(18) . . ?
 C42 C41 C46 117.8(18) . . ?
 C46 C41 C40 119.4(19) . . ?
 C166 C165 C164 120.5(16) . . ?
 C166 C165 H165 119.6 . . ?
 C164 C165 H165 119.9 . . ?
 C13 C12 H12 121.7 . . ?
 C11 C12 C13 116.4(14) . . ?
 C11 C12 H12 121.9 . . ?
 C151 C156 H156 119.6 . . ?
 C155 C156 H156 120.0 . . ?
 C155 C156 C151 120.5(18) . . ?
 C67 C68 H68 121.1 . . ?
 C69 C68 C67 118(2) . . ?
 C69 C68 H68 121.0 . . ?
 C60 C65 H65 120.5 . . ?
 C60 C65 C64 119.3(15) . . ?
 C64 C65 H65 120.2 . . ?
 N1 C7 H7 117.6 . . ?
 N1 C7 C8 124.9(16) . . ?
 C8 C7 H7 117.5 . . ?
 C36 C35 H35 118.8 . . ?
 C34 C35 C36 122.7(19) . . ?
 C34 C35 H35 118.5 . . ?
 C96 C95 H95 121.4 . . ?
 C94 C95 C96 117.6(15) . . ?
 C94 C95 H95 120.9 . . ?
 C168 C163 C159 119.5(15) . . ?
 C168 C163 C164 117.9(16) . . ?
 C164 C163 C159 122.6(15) . . ?
 C60 C61 H61 120.4 . . ?
 C62 C61 C60 119.5(17) . . ?
 C62 C61 H61 120.1 . . ?
 N17 C59 C60 123.1(18) . . ?
 N17 C59 H59 118.4 . . ?
 C60 C59 H59 118.5 . . ?
 C97 C102 H102 117.5 . . ?
 C97 C102 C101 125.3(18) . . ?
 C101 C102 H102 117.2 . . ?
 N2 C14 C15 123.2(16) . . ?
 N2 C14 H14A 118.4 . . ?
 C15 C14 H14A 118.3 . . ?
 C18 C19 H19 120.2 . . ?
 C18 C19 C20 119.3(16) . . ?
 C20 C19 H19 120.4 . . ?
 C156 C151 O6 121.5(16) . . ?
 C152 C151 O6 116.8(16) . . ?
 C152 C151 C156 121.7(18) . . ?
 C70 C69 C68 120(2) . . ?
 C70 C69 H69 120.0 . . ?
 C68 C69 H69 120.1 . . ?
 C166 C167 C168 119.8(19) . . ?
 C166 C167 H167 119.8 . . ?
 C168 C167 H167 120.4 . . ?
 C79 C80 H80 122.2 . . ?
 C81 C80 C79 115.6(17) . . ?
 C81 C80 H80 122.2 . . ?
 C13 C8 C7 117.5(14) . . ?
 C13 C8 C9 122.2(15) . . ?
 C9 C8 C7 120.1(15) . . ?
 C157 C158 C159 121.7(15) . . ?
 C157 C158 H158 119.0 . . ?
 C159 C158 H158 119.3 . . ?
 C44 C43 H43 121.7 . . ?
 C44 C43 C42 116.7(19) . . ?
 C42 C43 H43 121.7 . . ?
 C63 C62 C61 119.7(16) . . ?
 C63 C62 H62 120.0 . . ?
 C61 C62 H62 120.3 . . ?
 C82 C81 H81 117.7 . . ?
 C80 C81 C82 124.8(18) . . ?
 C80 C81 H81 117.5 . . ?
 C100 C101 C102 114.2(18) . . ?
 C100 C101 H101 122.9 . . ?
 C102 C101 H101 123.0 . . ?
 C91 C92 H92 120.7 . . ?
 C93 C92 C91 118.6(17) . . ?
 C93 C92 H92 120.7 . . ?
 C35 C34 C33 125.9(18) . . ?
 C35 C34 C39 116.7(19) . . ?
 C39 C34 C33 117.4(19) . . ?
 C40 N10 C32 116(2) . . ?
 C18 C17 H17A 120.9 . . ?
 C16 C17 C18 118.1(16) . . ?
 C16 C17 H17A 121.0 . . ?
 N2 C6 H6 108.2 . . ?
 N2 C6 C1 110.4(14) . . ?
 N2 C6 C5 115.2(17) . . ?
 C1 C6 H6 108.6 . . ?
 C5 C6 H6 109.0 . . ?
 C5 C6 C1 105.3(15) . . ?
 N9 C33 C34 120.7(18) . . ?
 N9 C33 H33 119.5 . . ?
 C34 C33 H33 119.8 . . ?
 N9 C27 H27 108.3 . . ?
 N9 C27 C32 107.7(18) . . ?
 N9 C27 C28 107.9(15) . . ?
 C32 C27 H27 108.7 . . ?
 C32 C27 C28 116(3) . . ?
 C28 C27 H27 108.4 . . ?
 C15 C20 H20 119.3 . . ?
 C19 C20 C15 121.6(17) . . ?
 C19 C20 H20 119.1 . . ?
 C94 C93 C92 118.8(18) . . ?
 C94 C93 H93 120.6 . . ?
 C92 C93 H93 120.6 . . ?
 C41 C42 C43 125(2) . . ?
 C41 C42 H42 117.4 . . ?
 C43 C42 H42 117.3 . . ?
 C37 C38 H38 120.3 . . ?
 C39 C38 C37 119.6(17) . . ?
 C39 C38 H38 120.1 . . ?
 C154 C153 H153 118.8 . . ?
 C152 C153 C154 122.3(16) . . ?
 C152 C153 H153 118.9 . . ?
 C154 C155 H155 119.1 . . ?
 C156 C155 C154 121.6(18) . . ?
 C156 C155 H155 119.3 . . ?
 C151 C152 H152 121.4 . . ?
 C153 C152 C151 117.0(18) . . ?
 C153 C152 H152 121.5 . . ?
 C63 C64 C65 116.2(16) . . ?
 C63 C64 H64 121.9 . . ?
 C65 C64 H64 121.9 . . ?
 C58 C57 H57A 108.9 . . ?
 C58 C57 H57B 110.1 . . ?
 C58 C57 C56 110.5(15) . . ?
 H57A C57 H57B 108.1 . . ?
 C56 C57 H57A 109.2 . . ?
 C56 C57 H57B 110.0 . . ?
 C100 C99 H99 120.4 . . ?
 C100 C99 C98 119.2(19) . . ?
 C98 C99 H99 120.4 . . ?
 N1 C1 C6 110.5(14) . . ?
 N1 C1 H1A 108.5 . . ?
 N1 C1 C2 110.4(14) . . ?
 C6 C1 H1A 108.7 . . ?
 C2 C1 C6 109.8(14) . . ?
 C2 C1 H1A 108.9 . . ?
 C41 C40 H40 119.7 . . ?
 N10 C40 C41 120(2) . . ?
 N10 C40 H40 119.8 . . ?
 C53 C54 H54A 109.7 . . ?
 C53 C54 H54B 109.1 . . ?
 H54A C54 H54B 107.8 . . ?
 C55 C54 C53 112.1(14) . . ?
 C55 C54 H54A 108.9 . . ?
 C55 C54 H54B 109.2 . . ?
 C15 C16 H16 119.1 . . ?
 C17 C16 C15 122.2(14) . . ?
 C17 C16 H16 118.7 . . ?
 C12 C11 O1 118.3(15) . . ?
 C10 C11 O1 116.5(18) . . ?
 C10 C11 C12 124.2(16) . . ?
 N10 C32 C27 108(2) . . ?
 N10 C32 H32 110.4 . . ?
 N10 C32 C31 105(2) . . ?
 C27 C32 H32 110.7 . . ?
 C27 C32 C31 112(2) . . ?
 C31 C32 H32 110.6 . . ?
 C41 C46 H46 121.4 . . ?
 C45 C46 C41 117(2) . . ?
 C45 C46 H46 121.8 . . ?
 C1 C2 H2A 109.2 . . ?
 C1 C2 H2B 109.3 . . ?
 C1 C2 C3 112.5(17) . . ?
 H2A C2 H2B 107.8 . . ?
 C3 C2 H2A 108.8 . . ?
 C3 C2 H2B 109.1 . . ?
 C11 C10 H10 120.9 . . ?
 C11 C10 C9 118.6(17) . . ?
 C9 C10 H10 120.4 . . ?
 C97 C98 C99 118.9(18) . . ?
 C97 C98 H98 120.5 . . ?
 C99 C98 H98 120.5 . . ?
 C54 C55 H55A 109.7 . . ?
 C54 C55 H55B 109.4 . . ?
 H55A C55 H55B 108.1 . . ?
 C56 C55 C54 110.8(17) . . ?
 C56 C55 H55A 109.8 . . ?
 C56 C55 H55B 109.0 . . ?
 C8 C9 C10 117.6(16) . . ?
 C8 C9 H9A 121.1 . . ?
 C10 C9 H9A 121.2 . . ?
 C57 C56 H56A 108.2 . . ?
 C57 C56 H56B 108.3 . . ?
 C55 C56 C57 115.1(19) . . ?
 C55 C56 H56A 108.9 . . ?
 C55 C56 H56B 108.6 . . ?
 H56A C56 H56B 107.5 . . ?
 C2 C3 H3A 109.1 . . ?
 C2 C3 H3B 109.5 . . ?
 H3A C3 H3B 108.0 . . ?
 C4 C3 C2 111.6(17) . . ?
 C4 C3 H3A 108.8 . . ?
 C4 C3 H3B 109.8 . . ?
 C34 C39 H39 119.2 . . ?
 C38 C39 C34 122(2) . . ?
 C38 C39 H39 119.2 . . ?
 C44 C45 C46 119(2) . . ?
 C44 C45 H45 120.4 . . ?
 C46 C45 H45 120.4 . . ?
 C6 C5 H5A 107.0 . . ?
 C6 C5 H5B 107.6 . . ?
 H5A C5 H5B 106.8 . . ?
 C4 C5 C6 120(2) . . ?
 C4 C5 H5A 106.8 . . ?
 C4 C5 H5B 107.8 . . ?
 C3 C4 H4A 110.5 . . ?
 C3 C4 H4B 110.0 . . ?
 C5 C4 C3 106.3(19) . . ?
 C5 C4 H4A 110.3 . . ?
 C5 C4 H4B 111.1 . . ?
 H4A C4 H4B 108.7 . . ?
 C27 C28 H28A 110.5 . . ?
 C27 C28 H28B 110.9 . . ?
 C27 C28 C29 105.6(19) . . ?
 H28A C28 H28B 108.7 . . ?
 C29 C28 H28A 110.5 . . ?
 C29 C28 H28B 110.6 . . ?
 C32 C31 H31A 110.2 . . ?
 C32 C31 H31B 110.3 . . ?
 C32 C31 C30 108(2) . . ?
 H31A C31 H31B 108.3 . . ?
 C30 C31 H31A 110.6 . . ?
 C30 C31 H31B 109.9 . . ?
 Cl12 C4S Cl10 104(2) . . ?
 Cl12 C4S Cl11 106.1(16) . . ?
 Cl11 C4S Cl10 102(2) . . ?
 C28 C29 H29A 109.1 . . ?
 C28 C29 H29B 109.0 . . ?
 H29A C29 H29B 107.8 . . ?
 C30 C29 C28 113(3) . . ?
 C30 C29 H29A 109.6 . . ?
 C30 C29 H29B 108.7 . . ?
 Cl18 C6S Cl16 105(2) . . ?
 Cl17 C6S Cl18 113.6(15) . . ?
 Cl17 C6S Cl16 110.3(14) . . ?
 C31 C30 H30A 109.7 . . ?
 C31 C30 H30B 108.5 . . ?
 C29 C30 C31 112(3) . . ?
 C29 C30 H30A 109.6 . . ?
 C29 C30 H30B 109.0 . . ?
 H30A C30 H30B 107.8 . . ?
 Cl9 C175 Cl7 109(4) . . ?
 Cl9 C175 Cl8 139(4) . . ?
 Cl8 C175 Cl7 109(3) . . ?
 Cl3 C1S Cl2 98(2) . . ?
 Cl20 C1S Cl2 106(3) . . ?
 Cl20 C1S Cl3 129(3) . . ?
 Cl6 C2S Cl5 109.3(18) . . ?
 Cl4 C2S Cl6 112.1(18) . . ?
 Cl4 C2S Cl5 109.7(17) . . ?
 Cl19 C1T Cl4T 105(2) . . ?
 Cl5T C1T Cl19 133(2) . . ?
 Cl5T C1T Cl4T 107.9(19) . . ?

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 -179.4(15) . . . . ?
 O17 C77 N22 C76 179.6(16) . . . . ?
 O17 C142 C143 C144 176.4(14) . . . . ?
 O17 C142 C141 C140 -177.7(14) . . . . ?
 O15 C94 C95 C96 176.3(14) . . . . ?
 O15 C94 C93 C92 -176.1(14) . . . . ?
 O5 C127 C132 C131 -176.9(15) . . . . ?
 O5 C127 C128 C129 178.4(15) . . . . ?
 O11 C148 C147 C146 -179.5(12) . . . . ?
 O11 C148 C149 C150 178.6(12) . . . . ?
 O16 C118 C117 C116 179.7(14) . . . . ?
 O16 C118 C119 C120 -177.5(13) . . . . ?
 O7 C37 C36 C35 -173.9(14) . . . . ?
 O7 C37 C38 C39 172.6(16) . . . . ?
 O12 C172 C171 C170 174.7(14) . . . . ?
 O9 C100 C101 C102 -179.9(15) . . . . ?
 O9 C100 C99 C98 -179.7(16) . . . . ?
 O14 C70 C71 C72 -175.4(16) . . . . ?
 O14 C70 C69 C68 174(2) . . . . ?
 O1 C11 C10 C9 -173(2) . . . . ?
 O18 C78 N23 C77 175.3(15) . . . . ?
 O18 C78 N24 C76 -176.2(16) . . . . ?
 O18 C166 C165 C164 -179.6(15) . . . . ?
 O18 C166 C167 C168 -178(2) . . . . ?
 O3 C23 N5 C21 178.2(14) . . . . ?
 C139 C135 C136 C137 179.5(13) . . . . ?
 C139 C140 C141 C142 1(2) . . . . ?
 N18 C58 C53 N17 68.1(17) . . . . ?
 N18 C58 C53 C54 -172.5(14) . . . . ?
 N18 C58 C57 C56 171.9(19) . . . . ?
 O13 C63 C62 C61 -166.8(15) . . . . ?
 O13 C63 C64 C65 166.5(14) . . . . ?
 O10 C124 C125 C126 179.9(13) . . . . ?
 O10 C124 C123 C122 177.4(13) . . . . ?
 O4 C18 C19 C20 -169.3(17) . . . . ?
 O4 C18 C17 C16 168.2(18) . . . . ?
 C67 C72 C71 C70 2(3) . . . . ?
 C67 C68 C69 C70 0(4) . . . . ?
 C73 N21 C75 O16 178.2(13) . . . . ?
 C73 N21 C75 N20 -8(2) . . . . ?
 C73 N19 C74 O15 178.3(14) . . . . ?
 C73 N19 C74 N20 -3(3) . . . . ?
 C73 O13 C63 C62 -111.4(17) . . . . ?
 C73 O13 C63 C64 80.0(19) . . . . ?
 C111 C115 C120 C119 -178.4(13) . . . . ?
 C111 C115 C116 C117 -179.3(14) . . . . ?
 C74 O15 C94 C95 -94.1(18) . . . . ?
 C74 O15 C94 C93 83.5(18) . . . . ?
 C74 N19 C73 N21 4(2) . . . . ?
 C74 N19 C73 O13 -175.4(14) . . . . ?
 C74 N20 C75 O16 -177.6(14) . . . . ?
 C74 N20 C75 N21 9(2) . . . . ?
 O8 C44 C43 C42 166.3(16) . . . . ?
 O8 C44 C45 C46 -168(2) . . . . ?
 N4 C23 N5 C21 -5(2) . . . . ?
 C113 C114 C109 C106 178.8(13) . . . . ?
 C113 C114 C109 C110 -1(2) . . . . ?
 C113 C121 C126 C125 176.8(14) . . . . ?
 C113 C121 C122 C123 -179.7(14) . . . . ?
 C133 C130 C131 C132 -178.8(14) . . . . ?
 C133 C130 C129 C128 -179.7(16) . . . . ?
 C133 C138 C137 C145 -176.9(13) . . . . ?
 C133 C138 C137 C136 0(2) . . . . ?
 C133 C134 C135 C139 -179.4(13) . . . . ?
 C133 C134 C135 C136 0(2) . . . . ?
 C130 C133 C138 C137 -178.7(12) . . . . ?
 C130 C133 C134 C135 178.8(12) . . . . ?
 C130 C131 C132 C127 -3(2) . . . . ?
 C130 C129 C128 C127 0(3) . . . . ?
 O2 C79 C80 C81 179.8(17) . . . . ?
 O6 C151 C152 C153 -178.7(18) . . . . ?
 C77 O17 C142 C143 -79.7(18) . . . . ?
 C77 O17 C142 C141 100.3(16) . . . . ?
 C77 N22 C76 O14 178.9(18) . . . . ?
 C77 N22 C76 N24 2(3) . . . . ?
 C78 O18 C166 C165 -90(2) . . . . ?
 C78 O18 C166 C167 91(2) . . . . ?
 C78 N24 C76 O14 -178.7(18) . . . . ?
 C78 N24 C76 N22 -2(3) . . . . ?
 C25 O5 C127 C132 77.6(19) . . . . ?
 C25 O5 C127 C128 -102.2(18) . . . . ?
 C25 N6 C24 O4 -176.8(14) . . . . ?
 C25 N6 C24 N8 2(2) . . . . ?
 C25 N7 C26 O6 -179.4(15) . . . . ?
 C25 N7 C26 N8 4(2) . . . . ?
 C145 C137 C136 C135 176.7(13) . . . . ?
 C145 C146 C147 C148 2(2) . . . . ?
 C145 C150 C149 C148 0(2) . . . . ?
 N23 C77 N22 C76 -3(3) . . . . ?
 N23 C78 N24 C76 2(3) . . . . ?
 C161 C169 C174 C173 176.8(14) . . . . ?
 C161 C169 C170 C171 -179.3(15) . . . . ?
 C115 C111 C112 C113 177.5(13) . . . . ?
 C115 C111 C110 C109 -177.3(12) . . . . ?
 C115 C120 C119 C118 -2(2) . . . . ?
 N22 C77 N23 C78 4(3) . . . . ?
 C127 O5 C25 N6 -169.3(13) . . . . ?
 C127 O5 C25 N7 11(2) . . . . ?
 C114 C113 C112 C111 -1(2) . . . . ?
 C114 C113 C121 C126 -41(2) . . . . ?
 C114 C113 C121 C122 140.3(14) . . . . ?
 C114 C109 C106 C105 149.4(14) . . . . ?
 C114 C109 C106 C107 -30(2) . . . . ?
 C114 C109 C110 C111 1(2) . . . . ?
 C112 C111 C115 C120 -33(2) . . . . ?
 C112 C111 C115 C116 145.7(15) . . . . ?
 C112 C111 C110 C109 -0.8(19) . . . . ?
 C112 C113 C114 C109 1(2) . . . . ?
 C112 C113 C121 C126 137.8(15) . . . . ?
 C112 C113 C121 C122 -41(2) . . . . ?
 C75 O16 C118 C117 -90.0(18) . . . . ?
 C75 O16 C118 C119 86.7(17) . . . . ?
 C75 N21 C73 N19 1(2) . . . . ?
 C75 N21 C73 O13 -179.9(14) . . . . ?
 C75 N20 C74 O15 176.1(14) . . . . ?
 C75 N20 C74 N19 -3(2) . . . . ?
 C109 C106 C105 C104 -178.9(14) . . . . ?
 C109 C106 C107 C108 -178.0(14) . . . . ?
 C106 C109 C110 C111 -179.0(12) . . . . ?
 C106 C105 C104 C103 -5(2) . . . . ?
 C100 O9 C48 N11 -170.4(17) . . . . ?
 C100 O9 C48 N12 12(3) . . . . ?
 C100 C99 C98 C97 3(3) . . . . ?
 C138 C133 C130 C131 -34(2) . . . . ?
 C138 C133 C130 C129 146.2(15) . . . . ?
 C138 C133 C134 C135 -1(2) . . . . ?
 C138 C137 C136 C135 0(2) . . . . ?
 C90 C85 C86 C87 -1(2) . . . . ?
 C90 C85 C82 C83 -37(2) . . . . ?
 C90 C85 C82 C81 146.8(17) . . . . ?
 C90 C89 C97 C102 -37(2) . . . . ?
 C90 C89 C97 C98 145.4(15) . . . . ?
 C52 O12 C172 C173 87.4(18) . . . . ?
 C52 O12 C172 C171 -90.8(17) . . . . ?
 C52 N16 C50 N14 9(3) . . . . ?
 C52 N16 C50 O8 179.0(16) . . . . ?
 C52 N15 C51 O11 -176.6(15) . . . . ?
 C52 N15 C51 N14 9(2) . . . . ?
 C85 C90 C89 C88 7(2) . . . . ?
 C85 C90 C89 C97 -175.2(14) . . . . ?
 C85 C86 C87 C88 1(2) . . . . ?
 C85 C86 C87 C91 -176.0(14) . . . . ?
 C85 C82 C83 C84 176.1(15) . . . . ?
 C85 C82 C81 C80 178.9(19) . . . . ?
 C134 C133 C130 C131 146.4(15) . . . . ?
 C134 C133 C130 C129 -33(2) . . . . ?
 C134 C133 C138 C137 1(2) . . . . ?
 C134 C135 C136 C137 0(2) . . . . ?
 N24 C78 N23 C77 -3(3) . . . . ?
 C23 O3 C103 C108 -95.0(19) . . . . ?
 C23 O3 C103 C104 89.1(18) . . . . ?
 C23 N4 C22 O2 177.2(15) . . . . ?
 C23 N4 C22 N3 2(3) . . . . ?
 C23 N5 C21 O1 -178.1(14) . . . . ?
 C23 N5 C21 N3 6(2) . . . . ?
 C142 O17 C77 N23 2(2) . . . . ?
 C142 O17 C77 N22 178.9(13) . . . . ?
 C142 C143 C144 C139 1(2) . . . . ?
 C137 C145 C146 C147 178.3(13) . . . . ?
 C137 C145 C150 C149 -179.2(13) . . . . ?
 N1 C7 C8 C13 176.4(17) . . . . ?
 N1 C7 C8 C9 0(3) . . . . ?
 N1 C1 C2 C3 177.3(14) . . . . ?
 C86 C85 C82 C83 141.8(16) . . . . ?
 C86 C85 C82 C81 -34(2) . . . . ?
 C86 C87 C91 C96 141.4(16) . . . . ?
 C86 C87 C91 C92 -40(2) . . . . ?
 C157 C154 C153 C152 175.9(19) . . . . ?
 C157 C154 C155 C156 -173.0(17) . . . . ?
 C51 O11 C148 C147 79.4(16) . . . . ?
 C51 O11 C148 C149 -98.8(16) . . . . ?
 C51 N14 C50 N16 -3(3) . . . . ?
 C51 N14 C50 O8 -172.1(17) . . . . ?
 C51 N15 C52 O12 177.5(15) . . . . ?
 C51 N15 C52 N16 -1(3) . . . . ?
 C118 O16 C75 N21 -177.7(14) . . . . ?
 C118 O16 C75 N20 8(2) . . . . ?
 C118 C117 C116 C115 -2(2) . . . . ?
 C173 C172 C171 C170 -3(2) . . . . ?
 C88 C87 C91 C96 -35(2) . . . . ?
 C88 C87 C91 C92 142.8(16) . . . . ?
 C88 C89 C97 C102 140.5(17) . . . . ?
 C88 C89 C97 C98 -37(2) . . . . ?
 C110 C111 C115 C120 143.3(14) . . . . ?
 C110 C111 C115 C116 -37.9(18) . . . . ?
 C110 C111 C112 C113 1(2) . . . . ?
 C110 C109 C106 C105 -31(2) . . . . ?
 C110 C109 C106 C107 149.7(14) . . . . ?
 C131 C130 C129 C128 1(2) . . . . ?
 C58 N18 C66 C67 178.5(15) . . . . ?
 C58 C53 C54 C55 52(2) . . . . ?
 C58 C57 C56 C55 -54(3) . . . . ?
 C148 O11 C51 N14 -170.8(14) . . . . ?
 C148 O11 C51 N15 14(2) . . . . ?
 C66 N18 C58 C53 -123.9(16) . . . . ?
 C66 N18 C58 C57 113.7(18) . . . . ?
 C66 C67 C72 C71 178.2(17) . . . . ?
 C66 C67 C68 C69 -179(2) . . . . ?
 C135 C139 C140 C141 173.7(14) . . . . ?
 C135 C139 C144 C143 -175.0(13) . . . . ?
 C105 C106 C107 C108 3(2) . . . . ?
 C105 C104 C103 O3 -176.7(14) . . . . ?
 C105 C104 C103 C108 8(3) . . . . ?
 C120 C115 C116 C117 0(2) . . . . ?
 C132 C127 C128 C129 -1(3) . . . . ?
 C87 C88 C89 C90 -7(2) . . . . ?
 C87 C88 C89 C97 175.5(14) . . . . ?
 C87 C91 C92 C93 178.6(14) . . . . ?
 C76 O14 C70 C71 -96(2) . . . . ?
 C76 O14 C70 C69 90(2) . . . . ?
 C146 C145 C137 C138 145.4(14) . . . . ?
 C146 C145 C137 C136 -31(2) . . . . ?
 C146 C145 C150 C149 1(2) . . . . ?
 C124 O10 C49 N13 179.6(15) . . . . ?
 C124 O10 C49 N12 1(2) . . . . ?
 C124 C125 C126 C121 3(2) . . . . ?
 N17 C53 C54 C55 171.9(19) . . . . ?
 C63 O13 C73 N21 -1(2) . . . . ?
 C63 O13 C73 N19 178.4(15) . . . . ?
 C121 C113 C114 C109 -179.9(13) . . . . ?
 C121 C113 C112 C111 179.7(14) . . . . ?
 C121 C122 C123 C124 3(2) . . . . ?
 C37 O7 C47 N13 -2(3) . . . . ?
 C37 O7 C47 N11 175.4(16) . . . . ?
 C37 C36 C35 C34 -1(3) . . . . ?
 C37 C38 C39 C34 3(3) . . . . ?
 C107 C106 C105 C104 0(2) . . . . ?
 C107 C108 C103 O3 179.8(15) . . . . ?
 C107 C108 C103 C104 -5(3) . . . . ?
 C50 N14 C51 O11 178.5(15) . . . . ?
 C50 N14 C51 N15 -7(2) . . . . ?
 C50 N16 C52 O12 174.4(16) . . . . ?
 C50 N16 C52 N15 -7(3) . . . . ?
 C50 O8 C44 C43 99(2) . . . . ?
 C50 O8 C44 C45 -82(3) . . . . ?
 C22 N4 C23 O3 177.9(15) . . . . ?
 C22 N4 C23 N5 1(2) . . . . ?
 C22 O2 C79 C84 87.0(19) . . . . ?
 C22 O2 C79 C80 -97.3(19) . . . . ?
 C22 N3 C21 O1 -179.1(14) . . . . ?
 C22 N3 C21 N5 -3(2) . . . . ?
 C103 O3 C23 N4 5(2) . . . . ?
 C103 O3 C23 N5 -178.5(14) . . . . ?
 C103 C108 C107 C106 -1(2) . . . . ?
 C82 C85 C86 C87 -179.5(14) . . . . ?
 C140 C139 C135 C134 -35(2) . . . . ?
 C140 C139 C135 C136 145.3(14) . . . . ?
 C140 C139 C144 C143 2(2) . . . . ?
 C169 C161 C162 C157 -179.8(14) . . . . ?
 C169 C161 C160 C159 -177.7(13) . . . . ?
 C169 C170 C171 C172 5(2) . . . . ?
 C26 N7 C25 O5 -179.2(14) . . . . ?
 C26 N7 C25 N6 1(2) . . . . ?
 C26 O6 C151 C156 -93(2) . . . . ?
 C26 O6 C151 C152 87(2) . . . . ?
 C26 N8 C24 N6 3(2) . . . . ?
 C26 N8 C24 O4 -178.6(14) . . . . ?
 C143 C142 C141 C140 2(2) . . . . ?
 C150 C145 C137 C138 -35(2) . . . . ?
 C150 C145 C137 C136 149.2(14) . . . . ?
 C150 C145 C146 C147 -2(2) . . . . ?
 C174 C173 C172 O12 -177.0(13) . . . . ?
 C174 C173 C172 C171 1(2) . . . . ?
 C174 C169 C170 C171 -4(2) . . . . ?
 C21 O1 C11 C12 55(2) . . . . ?
 C21 O1 C11 C10 -135.8(19) . . . . ?
 C21 N3 C22 N4 -2(3) . . . . ?
 C21 N3 C22 O2 -176.6(14) . . . . ?
 C18 O4 C24 N6 -17(2) . . . . ?
 C18 O4 C24 N8 164.5(15) . . . . ?
 C18 C19 C20 C15 3(3) . . . . ?
 C18 C17 C16 C15 0(3) . . . . ?
 C117 C118 C119 C120 -1(2) . . . . ?
 C125 C124 C123 C122 -5(2) . . . . ?
 C96 C91 C92 C93 -3(2) . . . . ?
 C166 O18 C78 N23 12(2) . . . . ?
 C166 O18 C78 N24 -169.0(16) . . . . ?
 C170 C169 C174 C173 1(2) . . . . ?
 C144 C139 C135 C134 141.9(15) . . . . ?
 C144 C139 C135 C136 -38(2) . . . . ?
 C144 C139 C140 C141 -3(2) . . . . ?
 C129 C130 C131 C132 1(2) . . . . ?
 N2 C6 C1 N1 61.4(18) . . . . ?
 N2 C6 C1 C2 -176.7(14) . . . . ?
 N2 C6 C5 C4 -178(2) . . . . ?
 C53 C58 C57 C56 52(2) . . . . ?
 C53 N17 C59 C60 -175.0(17) . . . . ?
 C53 C54 C55 C56 -52(3) . . . . ?
 C89 C90 C85 C86 -3(2) . . . . ?
 C89 C90 C85 C82 175.7(14) . . . . ?
 C89 C88 C87 C86 3(2) . . . . ?
 C89 C88 C87 C91 179.8(13) . . . . ?
 C89 C97 C102 C101 -174.6(16) . . . . ?
 C89 C97 C98 C99 175.6(16) . . . . ?
 C47 O7 C37 C36 -118.3(19) . . . . ?
 C47 O7 C37 C38 67(2) . . . . ?
 C47 N13 C49 O10 176.4(16) . . . . ?
 C47 N13 C49 N12 -5(3) . . . . ?
 C47 N11 C48 O9 179.5(17) . . . . ?
 C47 N11 C48 N12 -3(3) . . . . ?
 C126 C121 C122 C123 2(2) . . . . ?
 C172 O12 C52 N16 -174.9(15) . . . . ?
 C172 O12 C52 N15 6(2) . . . . ?
 C172 C173 C174 C169 0(2) . . . . ?
 C48 O9 C100 C101 -83(2) . . . . ?
 C48 O9 C100 C99 93(2) . . . . ?
 C48 N11 C47 O7 -177.3(16) . . . . ?
 C48 N11 C47 N13 0(3) . . . . ?
 C48 N12 C49 N13 3(3) . . . . ?
 C48 N12 C49 O10 -178.7(16) . . . . ?
 C49 N13 C47 O7 -179.5(18) . . . . ?
 C49 N13 C47 N11 3(3) . . . . ?
 C49 O10 C124 C125 106.1(16) . . . . ?
 C49 O10 C124 C123 -76.0(18) . . . . ?
 C49 N12 C48 O9 179.2(17) . . . . ?
 C49 N12 C48 N11 2(3) . . . . ?
 C147 C148 C149 C150 0(2) . . . . ?
 C24 N6 C25 O5 176.2(13) . . . . ?
 C24 N6 C25 N7 -4(2) . . . . ?
 C24 O4 C18 C19 -76(2) . . . . ?
 C24 O4 C18 C17 116.6(18) . . . . ?
 C24 N8 C26 N7 -6(2) . . . . ?
 C24 N8 C26 O6 177.6(14) . . . . ?
 C84 C79 C80 C81 -4(3) . . . . ?
 C79 O2 C22 N4 12(2) . . . . ?
 C79 O2 C22 N3 -172.8(14) . . . . ?
 C79 C84 C83 C82 6(3) . . . . ?
 C79 C80 C81 C82 3(3) . . . . ?
 C119 C118 C117 C116 3(2) . . . . ?
 C122 C121 C126 C125 -4(2) . . . . ?
 C128 C127 C132 C131 3(3) . . . . ?
 C123 C124 C125 C126 2(2) . . . . ?
 C162 C161 C169 C174 -38(2) . . . . ?
 C162 C161 C169 C170 137.8(16) . . . . ?
 C162 C161 C160 C159 1(2) . . . . ?
 C162 C157 C154 C153 141.4(17) . . . . ?
 C162 C157 C154 C155 -40(2) . . . . ?
 C162 C157 C158 C159 -1(2) . . . . ?
 C154 C157 C162 C161 179.8(14) . . . . ?
 C154 C157 C158 C159 177.9(12) . . . . ?
 C154 C153 C152 C151 0(3) . . . . ?
 C141 C142 C143 C144 -4(2) . . . . ?
 C97 C102 C101 C100 -4(3) . . . . ?
 C60 C65 C64 C63 -1(2) . . . . ?
 C60 C61 C62 C63 2(3) . . . . ?
 C70 O14 C76 N22 7(3) . . . . ?
 C70 O14 C76 N24 -175.9(18) . . . . ?
 C36 C37 C38 C39 -2(3) . . . . ?
 C36 C35 C34 C33 179.7(16) . . . . ?
 C36 C35 C34 C39 2(3) . . . . ?
 C13 C12 C11 O1 172.2(14) . . . . ?
 C13 C12 C11 C10 4(3) . . . . ?
 C13 C8 C9 C10 -2(3) . . . . ?
 C72 C67 C66 N18 -13(3) . . . . ?
 C72 C67 C68 C69 0(3) . . . . ?
 C44 O8 C50 N14 -25(3) . . . . ?
 C44 O8 C50 N16 164.7(16) . . . . ?
 C44 C43 C42 C41 6(3) . . . . ?
 C94 O15 C74 N19 -167.0(14) . . . . ?
 C94 O15 C74 N20 14(2) . . . . ?
 C71 C70 C69 C68 0(3) . . . . ?
 C149 C148 C147 C146 -1.2(19) . . . . ?
 C91 C96 C95 C94 -1(3) . . . . ?
 C91 C92 C93 C94 1(2) . . . . ?
 C160 C161 C169 C174 141.4(15) . . . . ?
 C160 C161 C169 C170 -43(2) . . . . ?
 C160 C161 C162 C157 1(2) . . . . ?
 C160 C159 C163 C168 -35(2) . . . . ?
 C160 C159 C163 C164 145.6(16) . . . . ?
 C160 C159 C158 C157 3(2) . . . . ?
 C83 C82 C81 C80 3(3) . . . . ?
 C83 C84 C79 O2 175.3(16) . . . . ?
 C83 C84 C79 C80 0(3) . . . . ?
 C116 C115 C120 C119 3(2) . . . . ?
 N9 C27 C32 N10 68(3) . . . . ?
 N9 C27 C32 C31 -177(2) . . . . ?
 N9 C27 C28 C29 176(3) . . . . ?
 C41 C46 C45 C44 -2(4) . . . . ?
 C165 C166 C167 C168 2(3) . . . . ?
 C165 C164 C163 C168 4(3) . . . . ?
 C165 C164 C163 C159 -176.1(16) . . . . ?
 C12 C13 C8 C7 -174.6(15) . . . . ?
 C12 C13 C8 C9 2(3) . . . . ?
 C12 C11 C10 C9 -5(4) . . . . ?
 C156 C151 C152 C153 1(3) . . . . ?
 C68 C67 C66 N18 166.7(18) . . . . ?
 C68 C67 C72 C71 -2(3) . . . . ?
 C65 C60 C61 C62 -4(3) . . . . ?
 C65 C60 C59 N17 171.6(19) . . . . ?
 C7 N1 C1 C6 -99.3(18) . . . . ?
 C7 N1 C1 C2 139.1(16) . . . . ?
 C7 C8 C9 C10 174(2) . . . . ?
 C35 C34 C33 N9 0(3) . . . . ?
 C35 C34 C39 C38 -3(3) . . . . ?
 C95 C96 C91 C87 -178.4(15) . . . . ?
 C95 C96 C91 C92 3(2) . . . . ?
 C95 C94 C93 C92 1(3) . . . . ?
 C163 C168 C167 C166 -1(4) . . . . ?
 C163 C159 C160 C161 175.8(14) . . . . ?
 C163 C159 C158 C157 -176.0(14) . . . . ?
 C163 C164 C165 C166 -3(3) . . . . ?
 C61 C60 C65 C64 4(3) . . . . ?
 C61 C60 C59 N17 -4(3) . . . . ?
 C59 N17 C53 C58 -100(2) . . . . ?
 C59 N17 C53 C54 138.6(19) . . . . ?
 C59 C60 C65 C64 -171.7(16) . . . . ?
 C59 C60 C61 C62 171.3(17) . . . . ?
 C102 C97 C98 C99 -2(3) . . . . ?
 C14 N2 C6 C1 -111.9(19) . . . . ?
 C14 N2 C6 C5 129(2) . . . . ?
 C14 C15 C20 C19 176.1(18) . . . . ?
 C14 C15 C16 C17 -177.8(19) . . . . ?
 C19 C18 C17 C16 1(3) . . . . ?
 C151 O6 C26 N7 7(2) . . . . ?
 C151 O6 C26 N8 -176.5(14) . . . . ?
 C151 C156 C155 C154 -5(3) . . . . ?
 C69 C70 C71 C72 -2(3) . . . . ?
 C167 C166 C165 C164 0(3) . . . . ?
 C167 C168 C163 C159 178(2) . . . . ?
 C167 C168 C163 C164 -2(3) . . . . ?
 C8 C13 C12 C11 -3(2) . . . . ?
 C158 C157 C162 C161 -1(2) . . . . ?
 C158 C157 C154 C153 -37(2) . . . . ?
 C158 C157 C154 C155 141.6(17) . . . . ?
 C158 C159 C160 C161 -3(2) . . . . ?
 C158 C159 C163 C168 144.6(17) . . . . ?
 C158 C159 C163 C164 -35(2) . . . . ?
 C43 C44 C45 C46 11(4) . . . . ?
 C62 C63 C64 C65 -2(2) . . . . ?
 C81 C82 C83 C84 -8(3) . . . . ?
 C101 C100 C99 C98 -5(3) . . . . ?
 N10 C32 C31 C30 170(4) . . . . ?
 C17 C18 C19 C20 -2(3) . . . . ?
 C6 N2 C14 C15 -175.2(18) . . . . ?
 C6 C1 C2 C3 55.3(18) . . . . ?
 C6 C5 C4 C3 -61(3) . . . . ?
 C33 N9 C27 C32 -114(2) . . . . ?
 C33 N9 C27 C28 121(2) . . . . ?
 C33 C34 C39 C38 178.9(18) . . . . ?
 C27 N9 C33 C34 175.5(16) . . . . ?
 C27 C32 C31 C30 53(4) . . . . ?
 C27 C28 C29 C30 -56(4) . . . . ?
 C20 C15 C14 N2 6(3) . . . . ?
 C20 C15 C16 C17 1(3) . . . . ?
 C93 C94 C95 C96 -1(3) . . . . ?
 C42 C41 C40 N10 163(2) . . . . ?
 C42 C41 C46 C45 -4(3) . . . . ?
 C38 C37 C36 C35 1(2) . . . . ?
 C153 C154 C155 C156 6(3) . . . . ?
 C155 C154 C153 C152 -3(3) . . . . ?
 C155 C156 C151 O6 -178.6(17) . . . . ?
 C155 C156 C151 C152 2(3) . . . . ?
 C64 C63 C62 C61 1(3) . . . . ?
 C57 C58 C53 N17 -173.2(16) . . . . ?
 C57 C58 C53 C54 -54(2) . . . . ?
 C99 C100 C101 C102 5(3) . . . . ?
 C1 N1 C7 C8 -177.7(15) . . . . ?
 C1 C6 C5 C4 60(3) . . . . ?
 C1 C2 C3 C4 -56(2) . . . . ?
 C40 C41 C42 C43 -174.5(18) . . . . ?
 C40 C41 C46 C45 173(2) . . . . ?
 C40 N10 C32 C27 -103(3) . . . . ?
 C40 N10 C32 C31 137(3) . . . . ?
 C54 C55 C56 C57 53(2) . . . . ?
 C16 C15 C14 N2 -175.0(19) . . . . ?
 C16 C15 C20 C19 -3(3) . . . . ?
 C11 O1 C21 N3 -169.5(14) . . . . ?
 C11 O1 C21 N5 14(2) . . . . ?
 C11 C10 C9 C8 3(4) . . . . ?
 C32 N10 C40 C41 -178.2(18) . . . . ?
 C32 C27 C28 C29 55(4) . . . . ?
 C32 C31 C30 C29 -56(5) . . . . ?
 C46 C41 C42 C43 3(3) . . . . ?
 C46 C41 C40 N10 -14(3) . . . . ?
 C2 C3 C4 C5 54(2) . . . . ?
 C98 C97 C102 C101 3(3) . . . . ?
 C39 C34 C33 N9 178.2(17) . . . . ?
 C45 C44 C43 C42 -13(3) . . . . ?
 C5 C6 C1 N1 -173.7(15) . . . . ?
 C5 C6 C1 C2 -51.8(19) . . . . ?
 C28 C27 C32 N10 -171.7(18) . . . . ?
 C28 C27 C32 C31 -56(3) . . . . ?
 C28 C29 C30 C31 61(5) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.74(6)
 2 0.26(6)

