# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

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# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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data_mo_d8v17152_0m
_database_code_depnum_ccdc_archive 'CCDC 1823702'
_audit_update_record             
;
2018-02-13 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 N4 O4'
_chemical_formula_sum            'C60 H48 N4 O4'
_chemical_formula_weight         889.02
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0014(12)
_cell_length_b                   13.0411(12)
_cell_length_c                   17.0476(15)
_cell_angle_alpha                88.379(4)
_cell_angle_beta                 81.381(4)
_cell_angle_gamma                74.642(4)
_cell_volume                     2543.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4207
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.281
_cell_measurement_theta_min      2.417
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1504 before and 0.0877 after correction. The Ratio of minimum to maximum transmission is 0.7190. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1287
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33930
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4063
_reflns_number_total             9238
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9238
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0990
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1219P)²+1.2160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C57
 1.48 with sigma of 0.02
 O4'-C60' = O4-C60
 1.48 with sigma of 0.02
 O2-C46 = O2-C43
 1.48 with sigma of 0.02
 O2-C46' = O2-C46 = O2-C43
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C21 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O2 \\sim C43 \\sim C46 \\sim C46': within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C46(0.75) H46A(0.75) H46B(0.75) H46C(0.75) C46'(0.25) H46D(0.25)
 H46E(0.25) H46F(0.25) O4(0.5) C60(0.5) H60D(0.5) H60E(0.5) H60F(0.5) O4'(0.5)
 C60'(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37),
 C38(H38), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48), C49(H49), C51(H51),
  C52(H52), C55(H55), C56(H56), C58(H58), C59(H59)
5.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C46'(H46D,H46E,H46F), C53(H53A,H53B,
 H53C), C60(H60D,H60E,H60F), C60'(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3640(3) 0.9716(3) 0.9137(2) 0.0968(13) Uani 1 1 d . . . . .
O2 O -0.3329(6) 0.8987(4) 0.7231(4) 0.168(2) Uani 1 1 d D U . . .
O3 O 1.1751(3) 0.5552(3) -0.19149(19) 0.0825(10) Uani 1 1 d . . . . .
N1 N 0.1897(4) 0.7759(3) 0.3207(2) 0.0653(11) Uani 1 1 d . . . . .
N2 N 0.2789(4) 0.7584(3) 0.1618(2) 0.0616(10) Uani 1 1 d . . . . .
N3 N 0.1344(6) 0.8997(4) 0.6697(3) 0.0963(16) Uani 1 1 d . . . . .
N4 N 0.6904(4) 0.6334(3) -0.1251(3) 0.0758(12) Uani 1 1 d . . . . .
C1 C 0.3010(5) 0.7830(4) 0.2968(3) 0.0708(14) Uani 1 1 d . . . . .
C2 C 0.3676(5) 0.8045(4) 0.3524(3) 0.0863(18) Uani 1 1 d . . . . .
C3 C 0.4827(5) 0.7973(5) 0.3269(4) 0.109(2) Uani 1 1 d . . . . .
H3 H 0.5290 0.8129 0.3632 0.131 Uiso 1 1 calc R . . . .
C4 C 0.5344(5) 0.7679(5) 0.2495(4) 0.101(2) Uani 1 1 d . . . . .
H4 H 0.6162 0.7586 0.2357 0.121 Uiso 1 1 calc R . . . .
C5 C 0.4712(4) 0.7516(4) 0.1919(3) 0.0789(16) Uani 1 1 d . . . . .
C6 C 0.3498(4) 0.7628(4) 0.2159(3) 0.0668(13) Uani 1 1 d . . . . .
C7 C 0.1258(4) 0.7603(3) 0.2681(3) 0.0601(12) Uani 1 1 d . . . . .
C8 C 0.1687(4) 0.7599(3) 0.1858(3) 0.0561(12) Uani 1 1 d . . . . .
C9 C 0.0107(4) 0.7419(4) 0.3029(3) 0.0599(12) Uani 1 1 d . . . . .
C10 C -0.0540(5) 0.8051(4) 0.3674(3) 0.0696(14) Uani 1 1 d . . . . .
H10 H -0.0265 0.8603 0.3862 0.083 Uiso 1 1 calc R . . . .
C11 C -0.1563(5) 0.7878(4) 0.4035(3) 0.0793(16) Uani 1 1 d . . . . .
H11 H -0.2003 0.8311 0.4472 0.095 Uiso 1 1 calc R . . . .
C12 C -0.1967(5) 0.7063(5) 0.3761(3) 0.0834(16) Uani 1 1 d . . . . .
H12 H -0.2682 0.6943 0.4013 0.100 Uiso 1 1 calc R . . . .
C13 C -0.1333(5) 0.6434(4) 0.3127(3) 0.0817(15) Uani 1 1 d . . . . .
H13 H -0.1611 0.5880 0.2944 0.098 Uiso 1 1 calc R . . . .
C14 C -0.0287(5) 0.6606(4) 0.2755(3) 0.0782(15) Uani 1 1 d . . . . .
H14 H 0.0154 0.6172 0.2318 0.094 Uiso 1 1 calc R . . . .
C15 C 0.0975(4) 0.7643(3) 0.1198(3) 0.0585(12) Uani 1 1 d . . . . .
C16 C 0.1524(4) 0.7153(4) 0.0476(3) 0.0686(13) Uani 1 1 d . . . . .
H16 H 0.2330 0.6786 0.0414 0.082 Uiso 1 1 calc R . . . .
C17 C 0.0914(4) 0.7194(4) -0.0149(3) 0.0754(15) Uani 1 1 d . . . . .
H17 H 0.1301 0.6853 -0.0637 0.091 Uiso 1 1 calc R . . . .
C18 C -0.0247(5) 0.7721(4) -0.0073(3) 0.0771(15) Uani 1 1 d . . . . .
H18 H -0.0664 0.7744 -0.0507 0.092 Uiso 1 1 calc R . . . .
C19 C -0.0805(4) 0.8216(4) 0.0631(3) 0.0669(13) Uani 1 1 d . . . . .
H19 H -0.1610 0.8584 0.0680 0.080 Uiso 1 1 calc R . . . .
C20 C -0.0208(4) 0.8187(4) 0.1275(3) 0.0630(12) Uani 1 1 d . . . . .
H20 H -0.0600 0.8533 0.1761 0.076 Uiso 1 1 calc R . . . .
C21 C 0.3115(5) 0.8330(5) 0.4365(3) 0.0949(19) Uani 1 1 d . U . . .
C22 C 0.2057(4) 0.9095(3) 0.4517(3) 0.0643(13) Uani 1 1 d . . . . .
H22 H 0.1707 0.9454 0.4087 0.077 Uiso 1 1 calc R . . . .
C23 C 0.1508(4) 0.9341(3) 0.5280(3) 0.0632(13) Uani 1 1 d . . . . .
H23 H 0.0796 0.9885 0.5368 0.076 Uiso 1 1 calc R . . . .
C24 C 0.1962(5) 0.8818(4) 0.5918(3) 0.097(2) Uani 1 1 d . U . . .
C25 C 0.3066(6) 0.8082(6) 0.5749(4) 0.147(3) Uani 1 1 d . U . . .
H25 H 0.3434 0.7725 0.6173 0.176 Uiso 1 1 calc R . . . .
C26 C 0.3612(6) 0.7875(6) 0.4990(4) 0.144(3) Uani 1 1 d . U . . .
H26 H 0.4368 0.7395 0.4898 0.172 Uiso 1 1 calc R . . . .
C27 C 0.5260(5) 0.7224(4) 0.1092(3) 0.0766(15) Uani 1 1 d . . . . .
C28 C 0.6111(5) 0.7678(5) 0.0720(4) 0.0869(18) Uani 1 1 d . . . . .
H28 H 0.6326 0.8202 0.0996 0.104 Uiso 1 1 calc R . . . .
C29 C 0.6663(5) 0.7389(5) -0.0050(4) 0.0909(17) Uani 1 1 d . . . . .
H29 H 0.7251 0.7709 -0.0293 0.109 Uiso 1 1 calc R . . . .
C30 C 0.6344(5) 0.6617(4) -0.0466(3) 0.0766(15) Uani 1 1 d . . . . .
C31 C 0.5487(4) 0.6173(4) -0.0095(3) 0.0742(14) Uani 1 1 d . . . . .
H31 H 0.5250 0.5663 -0.0372 0.089 Uiso 1 1 calc R . . . .
C32 C 0.4968(4) 0.6457(4) 0.0673(3) 0.0743(15) Uani 1 1 d . . . . .
H32 H 0.4397 0.6121 0.0922 0.089 Uiso 1 1 calc R . . . .
C33 C 0.1909(7) 0.9140(5) 0.7329(3) 0.097(2) Uani 1 1 d . . . . .
C34 C 0.1734(8) 0.8690(4) 0.8057(3) 0.131(3) Uani 1 1 d . . . . .
H34 H 0.1211 0.8250 0.8132 0.158 Uiso 1 1 calc R . . . .
C35 C 0.2269(8) 0.8838(5) 0.8681(4) 0.125(3) Uani 1 1 d . . . . .
H35 H 0.2118 0.8517 0.9179 0.150 Uiso 1 1 calc R . . . .
C36 C 0.3024(6) 0.9461(5) 0.8568(3) 0.093(2) Uani 1 1 d . . . . .
C37 C 0.3267(5) 0.9938(5) 0.7833(3) 0.098(2) Uani 1 1 d . . . . .
H37 H 0.3811 1.0358 0.7756 0.118 Uiso 1 1 calc R . . . .
C38 C 0.2682(6) 0.9772(6) 0.7231(3) 0.097(2) Uani 1 1 d . . . . .
H38 H 0.2813 1.0100 0.6734 0.116 Uiso 1 1 calc R . . . .
C39 C 0.3450(6) 0.9272(5) 0.9916(3) 0.106(2) Uani 1 1 d . . . . .
H39A H 0.3682 0.8494 0.9875 0.160 Uiso 1 1 calc GR . . . .
H39B H 0.2621 0.9516 1.0137 0.160 Uiso 1 1 calc GR . . . .
H39C H 0.3919 0.9505 1.0263 0.160 Uiso 1 1 calc GR . . . .
C40 C 0.0140(7) 0.9006(4) 0.6826(3) 0.0915(19) Uani 1 1 d . . . . .
C41 C -0.0315(7) 0.8410(4) 0.6342(3) 0.0843(18) Uani 1 1 d . . . . .
H41 H 0.0193 0.7988 0.5922 0.101 Uiso 1 1 calc R . . . .
C42 C -0.1467(7) 0.8426(4) 0.6462(3) 0.098(2) Uani 1 1 d . . . . .
H42 H -0.1780 0.8047 0.6122 0.117 Uiso 1 1 calc R . . . .
C43 C -0.2151(8) 0.9009(5) 0.7092(5) 0.135(3) Uani 1 1 d D U . . .
C44 C -0.1764(11) 0.9585(5) 0.7565(4) 0.140(4) Uani 1 1 d . . . . .
H44 H -0.2288 0.9989 0.7988 0.169 Uiso 1 1 calc R . . . .
C45 C -0.0611(9) 0.9602(5) 0.7448(3) 0.116(3) Uani 1 1 d . . . . .
H45 H -0.0333 1.0014 0.7786 0.139 Uiso 1 1 calc R . . . .
C46 C -0.3702(10) 0.9201(9) 0.8109(6) 0.150(4) Uani 0.75 1 d D U P A 1
H46A H -0.3945 0.9970 0.8209 0.225 Uiso 0.75 1 calc GR . P A 1
H46B H -0.3046 0.8875 0.8393 0.225 Uiso 0.75 1 calc GR . P A 1
H46C H -0.4358 0.8896 0.8295 0.225 Uiso 0.75 1 calc GR . P A 1
C46' C -0.396(3) 0.875(3) 0.6662(17) 0.179(10) Uani 0.25 1 d D U P A 2
H46D H -0.4447 0.9407 0.6477 0.269 Uiso 0.25 1 calc GR . P A 2
H46E H -0.4450 0.8296 0.6899 0.269 Uiso 0.25 1 calc GR . P A 2
H46F H -0.3408 0.8370 0.6212 0.269 Uiso 0.25 1 calc GR . P A 2
C47 C 0.8153(5) 0.6093(4) -0.1407(3) 0.0668(13) Uani 1 1 d . . . . .
C48 C 0.8847(4) 0.5404(4) -0.0937(3) 0.0681(13) Uani 1 1 d . . . . .
H48 H 0.8487 0.5071 -0.0505 0.082 Uiso 1 1 calc R . . . .
C49 C 1.0045(4) 0.5186(4) -0.1076(2) 0.0665(13) Uani 1 1 d . . . . .
H49 H 1.0506 0.4711 -0.0745 0.080 Uiso 1 1 calc R . . . .
C50 C 1.0576(4) 0.5672(4) -0.1711(3) 0.0625(12) Uani 1 1 d . . . . .
C51 C 0.9895(5) 0.6344(4) -0.2191(3) 0.0707(14) Uani 1 1 d . . . . .
H51 H 1.0254 0.6652 -0.2638 0.085 Uiso 1 1 calc R . . . .
C52 C 0.8714(5) 0.6571(4) -0.2034(3) 0.0750(15) Uani 1 1 d . . . . .
H52 H 0.8257 0.7066 -0.2356 0.090 Uiso 1 1 calc R . . . .
C53 C 1.2489(5) 0.4747(5) -0.1510(3) 0.105(2) Uani 1 1 d . . . . .
H53A H 1.3294 0.4607 -0.1783 0.158 Uiso 1 1 calc GR . . . .
H53B H 1.2228 0.4095 -0.1504 0.158 Uiso 1 1 calc GR . . . .
H53C H 1.2453 0.4983 -0.0964 0.158 Uiso 1 1 calc GR . . . .
C54 C 0.6294(5) 0.6070(4) -0.1833(3) 0.0758(15) Uani 1 1 d . . . . .
C55 C 0.6800(6) 0.5261(4) -0.2370(4) 0.102(2) Uani 1 1 d . . . . .
H55 H 0.7576 0.4847 -0.2350 0.122 Uiso 1 1 calc R . . . .
C56 C 0.6187(7) 0.5041(5) -0.2942(4) 0.114(2) Uani 1 1 d . . . . .
H56 H 0.6545 0.4488 -0.3322 0.137 Uiso 1 1 calc R . . . .
C57 C 0.5071(7) 0.5621(6) -0.2956(5) 0.110(2) Uani 1 1 d D . . . .
C58 C 0.4541(7) 0.6410(7) -0.2436(5) 0.112(2) Uani 1 1 d . . . . .
H58 H 0.3753 0.6799 -0.2447 0.134 Uiso 1 1 calc R . . . .
C59 C 0.5161(5) 0.6639(5) -0.1892(4) 0.0895(17) Uani 1 1 d . . . . .
H59 H 0.4799 0.7218 -0.1535 0.107 Uiso 1 1 calc R . . . .
O4 O 0.4231(10) 0.5544(8) -0.3406(6) 0.083(3) Uani 0.5 1 d D . P B 1
C60 C 0.4637(18) 0.4725(13) -0.3985(10) 0.091(6) Uani 0.5 1 d D . P B 1
H60D H 0.4060 0.4790 -0.4347 0.137 Uiso 0.5 1 calc GR . P B 1
H60E H 0.4753 0.4033 -0.3725 0.137 Uiso 0.5 1 calc GR . P B 1
H60F H 0.5380 0.4784 -0.4286 0.137 Uiso 0.5 1 calc GR . P B 1
O4' O 0.4865(12) 0.5176(15) -0.3776(9) 0.111(5) Uani 0.5 1 d D . P B 2
C60' C 0.3623(14) 0.5417(19) -0.3692(19) 0.184(11) Uani 0.5 1 d D . P B 2
H60A H 0.3392 0.5198 -0.4175 0.276 Uiso 0.5 1 calc GR . P B 2
H60B H 0.3291 0.6184 -0.3606 0.276 Uiso 0.5 1 calc GR . P B 2
H60C H 0.3333 0.5034 -0.3237 0.276 Uiso 0.5 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C36 1.400(7) . ?
O1 C39 1.444(6) . ?
O2 C43 1.406(8) . ?
O2 C46 1.508(9) . ?
O2 C46' 1.403(19) . ?
O3 C50 1.369(5) . ?
O3 C53 1.418(6) . ?
N1 C1 1.363(6) . ?
N1 C7 1.316(5) . ?
N2 C6 1.358(5) . ?
N2 C8 1.319(5) . ?
N3 C24 1.413(7) . ?
N3 C33 1.399(7) . ?
N3 C40 1.426(8) . ?
N4 C30 1.416(6) . ?
N4 C47 1.432(6) . ?
N4 C54 1.417(6) . ?
C1 C2 1.406(6) . ?
C1 C6 1.419(6) . ?
C2 C3 1.364(8) . ?
C2 C21 1.502(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(7) . ?
C5 C6 1.422(7) . ?
C5 C27 1.479(7) . ?
C7 C8 1.419(6) . ?
C7 C9 1.497(7) . ?
C8 C15 1.502(6) . ?
C9 C10 1.396(6) . ?
C9 C14 1.387(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.359(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(6) . ?
C15 C20 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(6) . ?
C21 C26 1.346(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 C25 1.410(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(8) . ?
C27 C32 1.390(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.410(7) . ?
C30 C31 1.376(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(8) . ?
C33 C38 1.385(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.359(10) . ?
C36 C37 1.408(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(8) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.406(8) . ?
C40 C45 1.389(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.362(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.362(9) . ?
C43 C44 1.327(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(11) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47 C48 1.381(6) . ?
C47 C52 1.397(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(6) . ?
C50 C51 1.375(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.355(7) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.368(7) . ?
C54 C59 1.383(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.356(9) . ?
C57 C58 1.335(10) . ?
C57 O4 1.380(10) . ?
C57 O4' 1.606(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.357(9) . ?
C59 H59 0.9500 . ?
O4 C60 1.411(14) . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
O4' C60' 1.425(15) . ?
C60' H60A 0.9800 . ?
C60' H60B 0.9800 . ?
C60' H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O1 C39 116.6(5) . . ?
C43 O2 C46 105.0(7) . . ?
C46' O2 C43 125.4(14) . . ?
C50 O3 C53 116.0(4) . . ?
C7 N1 C1 120.1(4) . . ?
C8 N2 C6 119.8(4) . . ?
C24 N3 C40 118.7(5) . . ?
C33 N3 C24 120.6(6) . . ?
C33 N3 C40 120.7(6) . . ?
C30 N4 C47 118.4(4) . . ?
C30 N4 C54 121.3(4) . . ?
C54 N4 C47 119.0(4) . . ?
N1 C1 C2 120.3(5) . . ?
N1 C1 C6 118.7(5) . . ?
C2 C1 C6 120.9(5) . . ?
C1 C2 C21 119.8(5) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C21 122.6(5) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(5) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 116.9(5) . . ?
C4 C5 C27 122.2(5) . . ?
C6 C5 C27 120.9(5) . . ?
N2 C6 C1 119.3(5) . . ?
N2 C6 C5 120.8(4) . . ?
C1 C6 C5 119.8(5) . . ?
N1 C7 C8 120.2(5) . . ?
N1 C7 C9 114.5(4) . . ?
C8 C7 C9 125.3(4) . . ?
N2 C8 C7 120.2(4) . . ?
N2 C8 C15 114.3(4) . . ?
C7 C8 C15 125.5(4) . . ?
C10 C9 C7 118.1(5) . . ?
C14 C9 C7 121.6(4) . . ?
C14 C9 C10 120.1(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(6) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.3(5) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C8 118.7(4) . . ?
C16 C15 C20 118.8(4) . . ?
C20 C15 C8 122.4(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.4 . . ?
C19 C20 C15 119.3(4) . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C2 119.9(5) . . ?
C26 C21 C2 122.2(5) . . ?
C26 C21 C22 117.8(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 N3 121.6(5) . . ?
C23 C24 C25 116.1(5) . . ?
C25 C24 N3 122.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 122.0(5) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C5 120.8(5) . . ?
C28 C27 C32 117.8(5) . . ?
C32 C27 C5 121.3(6) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(6) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 N4 119.2(6) . . ?
C31 C30 N4 122.3(5) . . ?
C31 C30 C29 118.5(5) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.2 . . ?
C31 C32 C27 121.5(5) . . ?
C31 C32 H32 119.2 . . ?
C34 C33 N3 123.3(8) . . ?
C34 C33 C38 117.2(6) . . ?
C38 C33 N3 119.5(6) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 C33 123.7(8) . . ?
C35 C34 H34 118.2 . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.9(7) . . ?
C36 C35 H35 121.1 . . ?
O1 C36 C37 111.9(7) . . ?
C35 C36 O1 126.1(6) . . ?
C35 C36 C37 121.9(6) . . ?
C36 C37 H37 121.4 . . ?
C38 C37 C36 117.3(7) . . ?
C38 C37 H37 121.4 . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.0(6) . . ?
C37 C38 H38 119.0 . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
O1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N3 121.5(6) . . ?
C45 C40 N3 120.1(7) . . ?
C45 C40 C41 118.4(8) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.5(6) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 121.5 . . ?
C43 C42 C41 117.1(8) . . ?
C43 C42 H42 121.5 . . ?
C42 C43 O2 116.8(8) . . ?
C44 C43 O2 119.6(8) . . ?
C44 C43 C42 123.7(9) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(7) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 120.6 . . ?
C44 C45 C40 118.8(8) . . ?
C44 C45 H45 120.6 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C46' H46D 109.5 . . ?
O2 C46' H46E 109.5 . . ?
O2 C46' H46F 109.5 . . ?
H46D C46' H46E 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C48 C47 N4 121.6(5) . . ?
C48 C47 C52 117.5(5) . . ?
C52 C47 N4 120.8(5) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.7(5) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(4) . . ?
C50 C49 H49 120.4 . . ?
O3 C50 C49 126.0(4) . . ?
O3 C50 C51 114.5(4) . . ?
C51 C50 C49 119.5(5) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(5) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 H52 119.3 . . ?
C51 C52 C47 121.4(5) . . ?
C51 C52 H52 119.3 . . ?
O3 C53 H53A 109.5 . . ?
O3 C53 H53B 109.5 . . ?
O3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N4 121.9(5) . . ?
C55 C54 C59 116.9(6) . . ?
C59 C54 N4 121.2(5) . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(6) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(7) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 O4 132.6(9) . . ?
C56 C57 O4' 98.8(9) . . ?
C58 C57 C56 122.0(7) . . ?
C58 C57 O4 105.3(8) . . ?
C58 C57 O4' 138.4(9) . . ?
C57 C58 H58 121.0 . . ?
C57 C58 C59 118.1(7) . . ?
C59 C58 H58 121.0 . . ?
C54 C59 H59 118.4 . . ?
C58 C59 C54 123.2(6) . . ?
C58 C59 H59 118.4 . . ?
C57 O4 C60 113.1(13) . . ?
O4 C60 H60D 109.5 . . ?
O4 C60 H60E 109.5 . . ?
O4 C60 H60F 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
C60' O4' C57 102(2) . . ?
O4' C60' H60A 109.5 . . ?
O4' C60' H60B 109.5 . . ?
O4' C60' H60C 109.5 . . ?
H60A C60' H60B 109.5 . . ?
H60A C60' H60C 109.5 . . ?
H60B C60' H60C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d8v17256
_database_code_depnum_ccdc_archive 'CCDC 1823703'
_audit_update_record             
;
2018-02-13 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C177 H150 Cl6 N12 O12 S6'
_chemical_formula_weight         3042.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   25.387(2)
_cell_length_b                   27.537(3)
_cell_length_c                   21.8595(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15282(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      4.719
_cell_measurement_theta_max      51.883

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             6360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.262
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            176985
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_av_R_equivalents  0.1731
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.767
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             26922
_reflns_number_gt                15270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.888
_reflns_Friedel_fraction_full    0.892

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+24.0631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00072(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4772 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.08(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         26922
_refine_ls_number_parameters     1937
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2351
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.63593(11) 0.47363(9) 0.24904(14) 0.0360(7) Uani 1 1 d . . . . .
S2 S 0.65462(12) 0.24386(10) 0.28960(13) 0.0384(7) Uani 1 1 d . . . . .
S3 S 0.38945(11) 0.41117(10) 0.81077(13) 0.0372(7) Uani 1 1 d . . . . .
S4 S 0.34984(12) 0.18015(10) 0.81695(14) 0.0433(7) Uani 1 1 d . . . . .
S5 S 0.12377(12) 0.57676(11) 0.21735(16) 0.0473(8) Uani 1 1 d . . . . .
S6 S 0.09701(11) 0.36541(10) 0.30407(15) 0.0401(7) Uani 1 1 d . . . . .
Cl1 Cl 0.0864(2) 0.7937(2) 0.7685(3) 0.1196(19) Uani 1 1 d . . . . .
Cl2 Cl 0.1507(5) 0.7746(2) 0.6599(3) 0.250(6) Uani 1 1 d . . . . .
Cl3 Cl 0.9464(2) 0.6820(2) 0.2784(3) 0.1139(18) Uani 1 1 d . . . . .
Cl4 Cl 0.9751(2) 0.6305(2) 0.3879(3) 0.129(2) Uani 1 1 d . . . . .
Cl5 Cl 0.0061(6) 0.5178(5) 0.5986(6) 0.307(7) Uani 1 1 d . U . . .
Cl6 Cl 0.0256(6) 0.6066(6) 0.5450(5) 0.298(7) Uani 1 1 d . U . . .
N1 N 0.5688(3) 0.4098(3) 0.3183(4) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.5708(3) 0.3089(3) 0.3290(4) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.5095(4) 0.1067(3) 0.4492(5) 0.049(3) Uani 1 1 d . . . . .
N4 N 0.4663(4) 0.6193(3) 0.3463(4) 0.034(2) Uani 1 1 d . . . . .
N5 N 0.3728(3) 0.3448(3) 0.7114(4) 0.030(2) Uani 1 1 d . . . . .
N6 N 0.3595(3) 0.2439(3) 0.7133(4) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.4270(4) 0.5463(3) 0.5843(4) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.2724(4) 0.0486(3) 0.5774(4) 0.042(2) Uani 1 1 d . . . . .
N9 N 0.1906(3) 0.5297(3) 0.3206(4) 0.033(2) Uani 1 1 d . . . . .
N10 N 0.1819(3) 0.4288(3) 0.3362(4) 0.029(2) Uani 1 1 d . . . . .
N11 N 0.3027(4) 0.7331(3) 0.3358(4) 0.037(2) Uani 1 1 d . . . . .
N12 N 0.2575(3) 0.2204(3) 0.4089(4) 0.036(2) Uani 1 1 d . . . . .
O1 O 0.3902(5) -0.0279(4) 0.3207(9) 0.119(5) Uani 1 1 d . . . . .
O2 O 0.6792(4) 0.0271(3) 0.5758(5) 0.080(3) Uani 1 1 d . . . . .
O3 O 0.4564(3) 0.6998(3) 0.1110(4) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.5113(5) 0.7486(4) 0.5368(4) 0.084(3) Uani 1 1 d D U . . .
O5 O 0.6296(3) 0.6124(3) 0.6354(4) 0.054(2) Uani 1 1 d . . . . .
O6 O 0.2741(3) 0.6905(3) 0.5470(4) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.1731(3) -0.0592(3) 0.7605(4) 0.056(2) Uani 1 1 d . . . . .
O8 O 0.2693(4) -0.0441(3) 0.3492(4) 0.054(2) Uani 1 1 d . . . . .
O9 O 0.3122(3) 0.8201(3) 0.1053(4) 0.054(2) Uani 1 1 d . . . . .
O10 O 0.3027(4) 0.8455(3) 0.5491(4) 0.068(3) Uani 1 1 d . . . . .
O11 O 0.3667(4) 0.1060(3) 0.2406(4) 0.061(2) Uani 1 1 d . . . . .
O12 O 0.1127(3) 0.1136(3) 0.5478(3) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.7007(4) 0.4860(4) 0.2296(5) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.7305(5) 0.4456(4) 0.2372(5) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.7674 0.4452 0.2301 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7018(4) 0.4035(4) 0.2571(5) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.7173 0.3726 0.2637 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6497(4) 0.4131(3) 0.2652(4) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.6065(4) 0.3843(3) 0.2911(5) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.5305(4) 0.3864(4) 0.3505(5) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.5345(4) 0.3359(4) 0.3605(5) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.6053(4) 0.3316(3) 0.2938(5) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.6393(4) 0.2998(3) 0.2585(5) 0.032(3) Uani 1 1 d . . . . .
C10 C 0.6585(5) 0.3034(4) 0.1999(5) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.6549 0.3316 0.1751 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6844(5) 0.2602(4) 0.1803(6) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.6987 0.2563 0.1405 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6867(5) 0.2249(4) 0.2241(5) 0.041(3) Uani 1 1 d . . . . .
C13 C 0.7122(5) 0.1760(4) 0.2217(6) 0.058(4) Uani 1 1 d . . . . .
H13A H 0.6851 0.1508 0.2247 0.088 Uiso 1 1 calc R U . . .
H13B H 0.7369 0.1727 0.2559 0.088 Uiso 1 1 calc R U . . .
H13C H 0.7313 0.1725 0.1830 0.088 Uiso 1 1 calc R U . . .
C14 C 0.7162(5) 0.5348(4) 0.2083(6) 0.044(3) Uani 1 1 d . . . . .
H14A H 0.7143 0.5578 0.2424 0.066 Uiso 1 1 calc R U . . .
H14B H 0.6924 0.5453 0.1756 0.066 Uiso 1 1 calc R U . . .
H14C H 0.7524 0.5337 0.1926 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4885(4) 0.4141(4) 0.3782(5) 0.031(2) Uani 1 1 d . . . . .
C16 C 0.4546(4) 0.3886(4) 0.4161(5) 0.036(3) Uani 1 1 d . . . . .
H16 H 0.4267 0.4055 0.4356 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4602(4) 0.3392(4) 0.4266(5) 0.034(3) Uani 1 1 d . . . . .
H17 H 0.4357 0.3241 0.4535 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4985(4) 0.3108(4) 0.4009(5) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.5027(4) 0.2584(4) 0.4129(5) 0.033(3) Uani 1 1 d . . . . .
C20 C 0.5506(4) 0.2360(4) 0.4279(5) 0.035(3) Uani 1 1 d . . . . .
H20 H 0.5817 0.2551 0.4294 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5539(4) 0.1874(4) 0.4403(5) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.5869 0.1734 0.4505 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5078(5) 0.1577(4) 0.4379(6) 0.044(3) Uani 1 1 d . . . . .
C23 C 0.4601(5) 0.1795(4) 0.4233(6) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.4288 0.1607 0.4213 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4586(4) 0.2294(4) 0.4117(5) 0.034(3) Uani 1 1 d . . . . .
H24 H 0.4256 0.2440 0.4025 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5532(4) 0.0862(4) 0.4800(6) 0.039(3) Uani 1 1 d . . . . .
C26 C 0.5674(5) 0.1019(4) 0.5390(7) 0.056(4) Uani 1 1 d . . . . .
H26 H 0.5479 0.1270 0.5582 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6091(6) 0.0811(5) 0.5690(6) 0.059(4) Uani 1 1 d . . . . .
H27 H 0.6180 0.0917 0.6091 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6384(5) 0.0449(5) 0.5413(7) 0.054(3) Uani 1 1 d . . . . .
C29 C 0.6265(5) 0.0294(4) 0.4853(7) 0.055(4) Uani 1 1 d . . . . .
H29 H 0.6468 0.0046 0.4665 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5829(5) 0.0505(4) 0.4539(6) 0.049(3) Uani 1 1 d . . . . .
H30 H 0.5743 0.0394 0.4140 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7121(6) -0.0074(6) 0.5486(10) 0.102(7) Uani 1 1 d . . . . .
H31A H 0.6947 -0.0392 0.5489 0.152 Uiso 1 1 calc R U . . .
H31B H 0.7452 -0.0094 0.5715 0.152 Uiso 1 1 calc R U . . .
H31C H 0.7195 0.0022 0.5063 0.152 Uiso 1 1 calc R U . . .
C32 C 0.4768(4) 0.0749(4) 0.4138(8) 0.051(4) Uani 1 1 d . . . . .
C33 C 0.4476(6) 0.0405(5) 0.4457(8) 0.075(5) Uani 1 1 d . . . . .
H33 H 0.4474 0.0408 0.4891 0.090 Uiso 1 1 calc R U . . .
C34 C 0.4185(7) 0.0054(6) 0.4143(11) 0.095(6) Uani 1 1 d . . . . .
H34 H 0.3985 -0.0184 0.4354 0.113 Uiso 1 1 calc R U . . .
C35 C 0.4199(6) 0.0068(5) 0.3495(13) 0.093(7) Uani 1 1 d . . . . .
C36 C 0.4474(5) 0.0420(5) 0.3183(8) 0.067(4) Uani 1 1 d . . . . .
H36 H 0.4470 0.0433 0.2749 0.081 Uiso 1 1 calc R U . . .
C37 C 0.4757(5) 0.0755(5) 0.3522(8) 0.058(4) Uani 1 1 d . . . . .
H37 H 0.4951 0.0999 0.3313 0.069 Uiso 1 1 calc R U . . .
C38 C 0.3821(7) -0.0233(6) 0.2581(12) 0.107(8) Uani 1 1 d . . . . .
H38A H 0.3643 0.0075 0.2496 0.161 Uiso 1 1 calc R U . . .
H38B H 0.3602 -0.0503 0.2436 0.161 Uiso 1 1 calc R U . . .
H38C H 0.4161 -0.0239 0.2369 0.161 Uiso 1 1 calc R U . . .
C39 C 0.4826(4) 0.4673(4) 0.3685(5) 0.031(2) Uani 1 1 d . . . . .
C40 C 0.4636(4) 0.4965(4) 0.4152(5) 0.033(3) Uani 1 1 d . . . . .
H40 H 0.4544 0.4820 0.4532 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4574(4) 0.5469(4) 0.4078(5) 0.032(3) Uani 1 1 d . . . . .
H41 H 0.4437 0.5658 0.4404 0.039 Uiso 1 1 calc R U . . .
C42 C 0.4712(4) 0.5691(4) 0.3533(5) 0.030(2) Uani 1 1 d . . . . .
C43 C 0.4882(4) 0.5395(4) 0.3045(5) 0.033(3) Uani 1 1 d . . . . .
H43 H 0.4956 0.5535 0.2658 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4941(4) 0.4902(4) 0.3132(5) 0.031(2) Uani 1 1 d . . . . .
H44 H 0.5066 0.4711 0.2800 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4645(4) 0.6408(4) 0.2867(5) 0.032(3) Uani 1 1 d . . . . .
C46 C 0.4980(4) 0.6780(4) 0.2701(5) 0.036(3) Uani 1 1 d . . . . .
H46 H 0.5226 0.6897 0.2994 0.044 Uiso 1 1 calc R U . . .
C47 C 0.4972(4) 0.6991(4) 0.2128(5) 0.038(3) Uani 1 1 d . . . . .
H47 H 0.5204 0.7250 0.2031 0.046 Uiso 1 1 calc R U . . .
C48 C 0.4617(4) 0.6816(4) 0.1696(5) 0.039(3) Uani 1 1 d . . . . .
C49 C 0.4269(5) 0.6444(4) 0.1847(5) 0.039(3) Uani 1 1 d . . . . .
H49 H 0.4029 0.6323 0.1550 0.047 Uiso 1 1 calc R U . . .
C50 C 0.4273(4) 0.6248(4) 0.2446(6) 0.040(3) Uani 1 1 d . . . . .
H50 H 0.4022 0.6008 0.2560 0.048 Uiso 1 1 calc R U . . .
C51 C 0.4919(6) 0.7382(6) 0.0937(6) 0.067(4) Uani 1 1 d . . . . .
H51A H 0.4844 0.7672 0.1183 0.101 Uiso 1 1 calc R U . . .
H51B H 0.4871 0.7457 0.0503 0.101 Uiso 1 1 calc R U . . .
H51C H 0.5283 0.7278 0.1009 0.101 Uiso 1 1 calc R U . . .
C52 C 0.4777(4) 0.6516(4) 0.3974(5) 0.029(2) Uani 1 1 d . . . . .
C53 C 0.5190(4) 0.6419(4) 0.4369(5) 0.033(3) Uani 1 1 d . . . . .
H53 H 0.5395 0.6133 0.4315 0.039 Uiso 1 1 calc R U . . .
C54 C 0.5306(5) 0.6731(4) 0.4835(5) 0.040(3) Uani 1 1 d . . . . .
H54 H 0.5588 0.6660 0.5107 0.048 Uiso 1 1 calc R U . . .
C55 C 0.5014(5) 0.7150(4) 0.4912(5) 0.040(3) Uani 1 1 d . . . . .
C56 C 0.4610(5) 0.7260(4) 0.4519(5) 0.040(3) Uani 1 1 d . . . . .
H56 H 0.4417 0.7554 0.4563 0.048 Uiso 1 1 calc R U . . .
C57 C 0.4486(4) 0.6933(4) 0.4054(5) 0.034(3) Uani 1 1 d . . . . .
H57 H 0.4198 0.6999 0.3789 0.041 Uiso 1 1 calc R U . . .
C58 C 0.5458(8) 0.7398(7) 0.5784(9) 0.115(5) Uani 1 1 d D U . . .
H58A H 0.5409 0.7068 0.5939 0.173 Uiso 1 1 calc R U . . .
H58B H 0.5417 0.7631 0.6120 0.173 Uiso 1 1 calc R U . . .
H58C H 0.5812 0.7429 0.5609 0.173 Uiso 1 1 calc R U . . .
C59 C 0.3669(4) 0.4271(4) 0.8823(5) 0.035(3) Uani 1 1 d . . . . .
C60 C 0.3403(5) 0.3906(4) 0.9075(5) 0.043(3) Uani 1 1 d . . . . .
H60 H 0.3236 0.3927 0.9463 0.052 Uiso 1 1 calc R U . . .
C61 C 0.3394(4) 0.3485(4) 0.8712(5) 0.040(3) Uani 1 1 d . . . . .
H61 H 0.3227 0.3193 0.8837 0.048 Uiso 1 1 calc R U . . .
C62 C 0.3645(4) 0.3532(4) 0.8169(5) 0.034(3) Uani 1 1 d . . . . .
C63 C 0.3684(4) 0.3215(4) 0.7629(4) 0.028(2) Uani 1 1 d . . . . .
C64 C 0.3666(4) 0.2681(4) 0.7638(5) 0.033(3) Uani 1 1 d . . . . .
C65 C 0.3728(4) 0.2388(4) 0.8195(5) 0.032(3) Uani 1 1 d . . . . .
C66 C 0.3962(4) 0.2481(4) 0.8752(5) 0.040(3) Uani 1 1 d . . . . .
H66 H 0.4113 0.2786 0.8857 0.048 Uiso 1 1 calc R U . . .
C67 C 0.3954(5) 0.2084(4) 0.9147(6) 0.052(3) Uani 1 1 d . . . . .
H67 H 0.4105 0.2088 0.9545 0.062 Uiso 1 1 calc R U . . .
C68 C 0.3706(5) 0.1684(4) 0.8902(6) 0.050(3) Uani 1 1 d . . . . .
C69 C 0.3617(6) 0.1197(4) 0.9185(6) 0.063(4) Uani 1 1 d . . . . .
H69A H 0.3731 0.0943 0.8900 0.094 Uiso 1 1 calc R U . . .
H69B H 0.3242 0.1157 0.9276 0.094 Uiso 1 1 calc R U . . .
H69C H 0.3821 0.1173 0.9564 0.094 Uiso 1 1 calc R U . . .
C70 C 0.3772(5) 0.4771(4) 0.9081(6) 0.048(3) Uani 1 1 d . . . . .
H70A H 0.3564 0.4816 0.9454 0.071 Uiso 1 1 calc R U . . .
H70B H 0.3672 0.5017 0.8779 0.071 Uiso 1 1 calc R U . . .
H70C H 0.4147 0.4804 0.9178 0.071 Uiso 1 1 calc R U . . .
C71 C 0.3697(4) 0.3190(4) 0.6570(5) 0.030(2) Uani 1 1 d . . . . .
C72 C 0.3578(4) 0.2683(4) 0.6589(5) 0.033(3) Uani 1 1 d . . . . .
C73 C 0.3467(4) 0.2431(4) 0.6025(5) 0.030(2) Uani 1 1 d . . . . .
C74 C 0.3497(4) 0.2700(4) 0.5494(5) 0.032(3) Uani 1 1 d . . . . .
H74 H 0.3417 0.2543 0.5118 0.039 Uiso 1 1 calc R U . . .
C75 C 0.3638(4) 0.3186(4) 0.5479(5) 0.033(3) Uani 1 1 d . . . . .
H75 H 0.3658 0.3348 0.5096 0.039 Uiso 1 1 calc R U . . .
C76 C 0.3750(4) 0.3441(4) 0.6011(5) 0.031(2) Uani 1 1 d . . . . .
C77 C 0.3887(4) 0.3964(4) 0.5980(5) 0.034(3) Uani 1 1 d . . . . .
C78 C 0.3612(4) 0.4277(4) 0.5601(5) 0.035(3) Uani 1 1 d . . . . .
H78 H 0.3322 0.4153 0.5375 0.042 Uiso 1 1 calc R U . . .
C79 C 0.3743(4) 0.4765(4) 0.5537(5) 0.035(3) Uani 1 1 d . . . . .
H79 H 0.3560 0.4962 0.5250 0.042 Uiso 1 1 calc R U . . .
C80 C 0.4138(4) 0.4964(4) 0.5889(5) 0.033(3) Uani 1 1 d . . . . .
C81 C 0.4421(4) 0.4652(4) 0.6273(5) 0.035(3) Uani 1 1 d . . . . .
H81 H 0.4706 0.4779 0.6505 0.042 Uiso 1 1 calc R U . . .
C82 C 0.4302(4) 0.4168(4) 0.6326(5) 0.035(3) Uani 1 1 d . . . . .
H82 H 0.4500 0.3969 0.6597 0.042 Uiso 1 1 calc R U . . .
C83 C 0.4797(4) 0.5617(4) 0.5970(5) 0.038(3) Uani 1 1 d . . . . .
C84 C 0.4888(5) 0.5938(4) 0.6445(5) 0.041(3) Uani 1 1 d . . . . .
H84 H 0.4605 0.6045 0.6697 0.050 Uiso 1 1 calc R U . . .
C85 C 0.5401(5) 0.6103(4) 0.6552(6) 0.049(3) Uani 1 1 d . . . . .
H85 H 0.5468 0.6331 0.6869 0.059 Uiso 1 1 calc R U . . .
C86 C 0.5804(5) 0.5938(4) 0.6200(5) 0.042(3) Uani 1 1 d . . . . .
C87 C 0.5716(5) 0.5613(4) 0.5737(5) 0.041(3) Uani 1 1 d . . . . .
H87 H 0.5998 0.5493 0.5496 0.049 Uiso 1 1 calc R U . . .
C88 C 0.5201(4) 0.5463(4) 0.5629(6) 0.041(3) Uani 1 1 d . . . . .
H88 H 0.5134 0.5244 0.5303 0.049 Uiso 1 1 calc R U . . .
C89 C 0.6721(5) 0.6050(5) 0.5914(6) 0.057(4) Uani 1 1 d . . . . .
H89A H 0.6797 0.5702 0.5879 0.086 Uiso 1 1 calc R U . . .
H89B H 0.7037 0.6221 0.6055 0.086 Uiso 1 1 calc R U . . .
H89C H 0.6615 0.6177 0.5514 0.086 Uiso 1 1 calc R U . . .
C90 C 0.3873(4) 0.5823(4) 0.5752(5) 0.033(3) Uani 1 1 d . . . . .
C91 C 0.3358(5) 0.5753(4) 0.5965(5) 0.038(3) Uani 1 1 d . . . . .
H91 H 0.3275 0.5461 0.6175 0.045 Uiso 1 1 calc R U . . .
C92 C 0.2969(4) 0.6096(4) 0.5879(5) 0.038(3) Uani 1 1 d . . . . .
H92 H 0.2620 0.6039 0.6017 0.045 Uiso 1 1 calc R U . . .
C93 C 0.3102(5) 0.6533(4) 0.5582(5) 0.039(3) Uani 1 1 d . . . . .
C94 C 0.3612(4) 0.6622(4) 0.5405(5) 0.036(3) Uani 1 1 d . . . . .
H94 H 0.3704 0.6925 0.5227 0.044 Uiso 1 1 calc R U . . .
C95 C 0.3993(4) 0.6266(4) 0.5488(5) 0.036(3) Uani 1 1 d . . . . .
H95 H 0.4344 0.6328 0.5360 0.043 Uiso 1 1 calc R U . . .
C96 C 0.2217(6) 0.6812(5) 0.5592(8) 0.072(4) Uani 1 1 d . . . . .
H96A H 0.2096 0.6543 0.5335 0.108 Uiso 1 1 calc R U . . .
H96B H 0.2008 0.7102 0.5503 0.108 Uiso 1 1 calc R U . . .
H96C H 0.2176 0.6724 0.6024 0.108 Uiso 1 1 calc R U . . .
C97 C 0.3302(4) 0.1917(4) 0.6015(5) 0.031(3) Uani 1 1 d . . . . .
C98 C 0.2931(4) 0.1714(4) 0.6407(5) 0.034(3) Uani 1 1 d . . . . .
H98 H 0.2806 0.1902 0.6740 0.041 Uiso 1 1 calc R U . . .
C99 C 0.2742(5) 0.1258(4) 0.6330(5) 0.036(3) Uani 1 1 d . . . . .
H99 H 0.2485 0.1139 0.6608 0.043 Uiso 1 1 calc R U . . .
C100 C 0.2912(4) 0.0959(4) 0.5858(5) 0.036(3) Uani 1 1 d . . . . .
C101 C 0.3307(4) 0.1145(4) 0.5469(5) 0.035(3) Uani 1 1 d . . . . .
H101 H 0.3446 0.0947 0.5152 0.042 Uiso 1 1 calc R U . . .
C102 C 0.3494(4) 0.1609(4) 0.5543(5) 0.032(3) Uani 1 1 d . . . . .
H102 H 0.3757 0.1727 0.5272 0.038 Uiso 1 1 calc R U . . .
C103 C 0.2443(5) 0.0238(4) 0.6254(5) 0.041(3) Uani 1 1 d . . . . .
C104 C 0.2722(5) -0.0085(4) 0.6624(5) 0.048(3) Uani 1 1 d . . . . .
H104 H 0.3093 -0.0113 0.6574 0.057 Uiso 1 1 calc R U . . .
C105 C 0.2472(5) -0.0362(4) 0.7059(5) 0.043(3) Uani 1 1 d . . . . .
H105 H 0.2660 -0.0597 0.7291 0.052 Uiso 1 1 calc R U . . .
C106 C 0.1944(5) -0.0291(4) 0.7151(5) 0.040(3) Uani 1 1 d . . . . .
C107 C 0.1660(5) 0.0036(4) 0.6823(6) 0.045(3) Uani 1 1 d . . . . .
H107 H 0.1297 0.0082 0.6910 0.054 Uiso 1 1 calc R U . . .
C108 C 0.1898(5) 0.0302(4) 0.6359(6) 0.046(3) Uani 1 1 d . . . . .
H108 H 0.1699 0.0522 0.6118 0.055 Uiso 1 1 calc R U . . .
C109 C 0.1210(5) -0.0503(5) 0.7772(6) 0.063(4) Uani 1 1 d . . . . .
H10A H 0.1192 -0.0202 0.8012 0.094 Uiso 1 1 calc R U . . .
H10B H 0.1078 -0.0774 0.8019 0.094 Uiso 1 1 calc R U . . .
H10C H 0.0993 -0.0469 0.7404 0.094 Uiso 1 1 calc R U . . .
C110 C 0.2717(5) 0.0248(4) 0.5186(5) 0.038(3) Uani 1 1 d . . . . .
C111 C 0.2857(6) -0.0235(4) 0.5137(6) 0.057(4) Uani 1 1 d . . . . .
H111 H 0.2964 -0.0407 0.5494 0.068 Uiso 1 1 calc R U . . .
C112 C 0.2845(5) -0.0474(4) 0.4584(5) 0.045(3) Uani 1 1 d . . . . .
H112 H 0.2934 -0.0808 0.4567 0.054 Uiso 1 1 calc R U . . .
C113 C 0.2708(5) -0.0235(4) 0.4057(5) 0.043(3) Uani 1 1 d . . . . .
C114 C 0.2575(5) 0.0248(4) 0.4091(6) 0.043(3) Uani 1 1 d . . . . .
H114 H 0.2480 0.0420 0.3730 0.052 Uiso 1 1 calc R U . . .
C115 C 0.2579(5) 0.0491(4) 0.4660(5) 0.040(3) Uani 1 1 d . . . . .
H115 H 0.2486 0.0825 0.4680 0.047 Uiso 1 1 calc R U . . .
C116 C 0.2885(6) -0.0931(4) 0.3439(6) 0.060(4) Uani 1 1 d . . . . .
H11A H 0.3262 -0.0939 0.3531 0.090 Uiso 1 1 calc R U . . .
H11B H 0.2826 -0.1049 0.3021 0.090 Uiso 1 1 calc R U . . .
H11C H 0.2696 -0.1140 0.3728 0.090 Uiso 1 1 calc R U . . .
C117 C 0.0598(5) 0.5958(4) 0.2100(6) 0.047(3) Uani 1 1 d . . . . .
C118 C 0.0279(5) 0.5713(4) 0.2474(6) 0.053(3) Uani 1 1 d . . . . .
H118 H -0.0090 0.5768 0.2496 0.064 Uiso 1 1 calc R U . . .
C119 C 0.0549(4) 0.5356(4) 0.2844(6) 0.046(3) Uani 1 1 d . . . . .
H119 H 0.0379 0.5152 0.3133 0.055 Uiso 1 1 calc R U . . .
C120 C 0.1078(4) 0.5349(4) 0.2729(5) 0.034(3) Uani 1 1 d . . . . .
C121 C 0.1489(4) 0.5055(4) 0.2999(5) 0.031(2) Uani 1 1 d . . . . .
C122 C 0.1469(4) 0.4529(4) 0.3043(5) 0.032(3) Uani 1 1 d . . . . .
C123 C 0.1061(4) 0.4232(4) 0.2752(5) 0.033(3) Uani 1 1 d . . . . .
C124 C 0.0761(5) 0.4296(4) 0.2240(6) 0.049(3) Uani 1 1 d . . . . .
H124 H 0.0754 0.4589 0.2010 0.059 Uiso 1 1 calc R U . . .
C125 C 0.0465(5) 0.3888(4) 0.2092(6) 0.051(3) Uani 1 1 d . . . . .
H125 H 0.0239 0.3876 0.1746 0.061 Uiso 1 1 calc R U . . .
C126 C 0.0526(5) 0.3510(4) 0.2479(6) 0.048(3) Uani 1 1 d . . . . .
C127 C 0.0252(6) 0.3020(5) 0.2476(8) 0.074(5) Uani 1 1 d . . . . .
H12A H -0.0008 0.3009 0.2806 0.110 Uiso 1 1 calc R U . . .
H12B H 0.0513 0.2763 0.2536 0.110 Uiso 1 1 calc R U . . .
H12C H 0.0075 0.2973 0.2082 0.110 Uiso 1 1 calc R U . . .
C128 C 0.0463(6) 0.6364(5) 0.1658(8) 0.079(5) Uani 1 1 d . . . . .
H12D H 0.0587 0.6279 0.1247 0.118 Uiso 1 1 calc R U . . .
H12E H 0.0634 0.6665 0.1792 0.118 Uiso 1 1 calc R U . . .
H12F H 0.0080 0.6411 0.1650 0.118 Uiso 1 1 calc R U . . .
C129 C 0.2300(4) 0.5039(4) 0.3496(5) 0.030(2) Uani 1 1 d . . . . .
C130 C 0.2245(4) 0.4530(4) 0.3594(5) 0.031(3) Uani 1 1 d . . . . .
C131 C 0.2640(4) 0.4266(4) 0.3917(5) 0.032(3) Uani 1 1 d . . . . .
C132 C 0.3070(4) 0.4525(4) 0.4101(5) 0.032(3) Uani 1 1 d . . . . .
H132 H 0.3342 0.4358 0.4312 0.038 Uiso 1 1 calc R U . . .
C133 C 0.3134(4) 0.5031(4) 0.3997(5) 0.032(3) Uani 1 1 d . . . . .
H133 H 0.3440 0.5190 0.4146 0.038 Uiso 1 1 calc R U . . .
C134 C 0.2766(4) 0.5291(4) 0.3688(5) 0.031(3) Uani 1 1 d . . . . .
C135 C 0.2833(4) 0.5818(4) 0.3585(5) 0.033(3) Uani 1 1 d . . . . .
C136 C 0.3009(4) 0.6115(4) 0.4055(5) 0.036(3) Uani 1 1 d . . . . .
H136 H 0.3090 0.5972 0.4439 0.043 Uiso 1 1 calc R U . . .
C137 C 0.3071(4) 0.6613(4) 0.3987(5) 0.036(3) Uani 1 1 d . . . . .
H137 H 0.3180 0.6806 0.4324 0.043 Uiso 1 1 calc R U . . .
C138 C 0.2974(4) 0.6824(4) 0.3427(5) 0.032(3) Uani 1 1 d . . . . .
C139 C 0.2822(4) 0.6527(4) 0.2928(5) 0.036(3) Uani 1 1 d . . . . .
H139 H 0.2771 0.6666 0.2534 0.043 Uiso 1 1 calc R U . . .
C140 C 0.2749(4) 0.6038(4) 0.3018(5) 0.035(3) Uani 1 1 d . . . . .
H140 H 0.2637 0.5843 0.2684 0.042 Uiso 1 1 calc R U . . .
C141 C 0.3048(4) 0.7557(4) 0.2764(5) 0.036(3) Uani 1 1 d . . . . .
C142 C 0.2700(4) 0.7928(4) 0.2629(5) 0.037(3) Uani 1 1 d . . . . .
H142 H 0.2458 0.8034 0.2932 0.045 Uiso 1 1 calc R U . . .
C143 C 0.2700(4) 0.8150(4) 0.2055(5) 0.033(3) Uani 1 1 d . . . . .
H143 H 0.2448 0.8393 0.1959 0.040 Uiso 1 1 calc R U . . .
C144 C 0.3072(5) 0.8009(4) 0.1628(5) 0.040(3) Uani 1 1 d . . . . .
C145 C 0.3427(5) 0.7646(4) 0.1768(6) 0.043(3) Uani 1 1 d . . . . .
H145 H 0.3675 0.7543 0.1470 0.052 Uiso 1 1 calc R U . . .
C146 C 0.3422(4) 0.7431(4) 0.2341(5) 0.041(3) Uani 1 1 d . . . . .
H146 H 0.3680 0.7195 0.2441 0.049 Uiso 1 1 calc R U . . .
C147 C 0.2726(6) 0.8544(5) 0.0878(6) 0.059(4) Uani 1 1 d . . . . .
H14D H 0.2377 0.8399 0.0932 0.088 Uiso 1 1 calc R U . . .
H14E H 0.2775 0.8634 0.0448 0.088 Uiso 1 1 calc R U . . .
H14F H 0.2755 0.8835 0.1135 0.088 Uiso 1 1 calc R U . . .
C148 C 0.3018(5) 0.7632(4) 0.3889(5) 0.038(3) Uani 1 1 d . . . . .
C149 C 0.2596(5) 0.7633(4) 0.4280(6) 0.044(3) Uani 1 1 d . . . . .
H149 H 0.2295 0.7441 0.4192 0.053 Uiso 1 1 calc R U . . .
C150 C 0.2611(6) 0.7922(4) 0.4817(6) 0.051(3) Uani 1 1 d . . . . .
H150 H 0.2318 0.7926 0.5088 0.061 Uiso 1 1 calc R U . . .
C151 C 0.3046(6) 0.8193(4) 0.4945(5) 0.046(3) Uani 1 1 d . . . . .
C152 C 0.3463(5) 0.8212(4) 0.4552(6) 0.051(3) Uani 1 1 d . . . . .
H152 H 0.3756 0.8416 0.4636 0.062 Uiso 1 1 calc R U . . .
C153 C 0.3453(5) 0.7926(4) 0.4021(5) 0.041(3) Uani 1 1 d . . . . .
H153 H 0.3744 0.7931 0.3748 0.050 Uiso 1 1 calc R U . . .
C154 C 0.3510(6) 0.8646(6) 0.5718(7) 0.080(5) Uani 1 1 d . . . . .
H15A H 0.3755 0.8379 0.5799 0.121 Uiso 1 1 calc R U . . .
H15B H 0.3444 0.8825 0.6097 0.121 Uiso 1 1 calc R U . . .
H15C H 0.3663 0.8865 0.5413 0.121 Uiso 1 1 calc R U . . .
C155 C 0.2613(4) 0.3737(4) 0.3992(5) 0.029(2) Uani 1 1 d . . . . .
C156 C 0.3053(4) 0.3455(4) 0.3858(5) 0.032(3) Uani 1 1 d . . . . .
H156 H 0.3370 0.3608 0.3732 0.038 Uiso 1 1 calc R U . . .
C157 C 0.3035(4) 0.2955(4) 0.3906(5) 0.034(3) Uani 1 1 d . . . . .
H157 H 0.3342 0.2771 0.3817 0.040 Uiso 1 1 calc R U . . .
C158 C 0.2579(4) 0.2714(4) 0.4081(5) 0.033(3) Uani 1 1 d . . . . .
C159 C 0.2142(4) 0.2992(4) 0.4231(5) 0.033(3) Uani 1 1 d . . . . .
H159 H 0.1828 0.2837 0.4364 0.040 Uiso 1 1 calc R U . . .
C160 C 0.2160(4) 0.3486(4) 0.4189(5) 0.036(3) Uani 1 1 d . . . . .
H160 H 0.1855 0.3667 0.4297 0.043 Uiso 1 1 calc R U . . .
C161 C 0.2866(4) 0.1922(4) 0.3651(5) 0.033(3) Uani 1 1 d . . . . .
C162 C 0.2874(4) 0.2060(4) 0.3043(5) 0.043(3) Uani 1 1 d . . . . .
H162 H 0.2690 0.2343 0.2915 0.051 Uiso 1 1 calc R U . . .
C163 C 0.3150(4) 0.1785(4) 0.2620(5) 0.039(3) Uani 1 1 d . . . . .
H163 H 0.3170 0.1885 0.2205 0.047 Uiso 1 1 calc R U . . .
C164 C 0.3396(5) 0.1365(4) 0.2808(6) 0.048(3) Uani 1 1 d . . . . .
C165 C 0.3381(5) 0.1230(5) 0.3418(6) 0.050(3) Uani 1 1 d . . . . .
H165 H 0.3553 0.0941 0.3547 0.060 Uiso 1 1 calc R U . . .
C166 C 0.3120(4) 0.1507(4) 0.3829(5) 0.039(3) Uani 1 1 d . . . . .
H166 H 0.3113 0.1413 0.4247 0.047 Uiso 1 1 calc R U . . .
C167 C 0.3768(8) 0.1220(6) 0.1828(8) 0.097(6) Uani 1 1 d . . . . .
H16A H 0.3435 0.1299 0.1624 0.146 Uiso 1 1 calc R U . . .
H16B H 0.3951 0.0966 0.1598 0.146 Uiso 1 1 calc R U . . .
H16C H 0.3989 0.1511 0.1847 0.146 Uiso 1 1 calc R U . . .
C168 C 0.2181(4) 0.1944(4) 0.4440(5) 0.032(3) Uani 1 1 d . . . . .
C169 C 0.1870(4) 0.1593(4) 0.4159(5) 0.036(3) Uani 1 1 d . . . . .
H169 H 0.1907 0.1537 0.3732 0.044 Uiso 1 1 calc R U . . .
C170 C 0.1508(4) 0.1325(4) 0.4490(5) 0.035(3) Uani 1 1 d . . . . .
H170 H 0.1297 0.1088 0.4290 0.042 Uiso 1 1 calc R U . . .
C171 C 0.1453(4) 0.1402(4) 0.5105(5) 0.034(3) Uani 1 1 d . . . . .
C172 C 0.1751(5) 0.1756(4) 0.5382(5) 0.043(3) Uani 1 1 d . . . . .
H172 H 0.1706 0.1815 0.5806 0.051 Uiso 1 1 calc R U . . .
C173 C 0.2118(5) 0.2031(4) 0.5057(5) 0.039(3) Uani 1 1 d . . . . .
H173 H 0.2321 0.2273 0.5257 0.047 Uiso 1 1 calc R U . . .
C174 C 0.0700(5) 0.0889(5) 0.5201(7) 0.067(4) Uani 1 1 d . . . . .
H17A H 0.0492 0.1119 0.4960 0.100 Uiso 1 1 calc R U . . .
H17B H 0.0478 0.0745 0.5519 0.100 Uiso 1 1 calc R U . . .
H17C H 0.0836 0.0633 0.4934 0.100 Uiso 1 1 calc R U . . .
C175 C 0.1420(7) 0.8047(7) 0.7283(8) 0.097(6) Uani 1 1 d . . . . .
H17D H 0.1723 0.7968 0.7550 0.117 Uiso 1 1 calc R U . . .
H17E H 0.1436 0.8400 0.7199 0.117 Uiso 1 1 calc R U . . .
C176 C 0.9942(6) 0.6734(7) 0.3303(8) 0.093(6) Uani 1 1 d . . . . .
H17F H 1.0028 0.7048 0.3500 0.112 Uiso 1 1 calc R U . . .
H17G H 1.0263 0.6615 0.3093 0.112 Uiso 1 1 calc R U . . .
C177 C 0.0032(17) 0.5633(14) 0.538(2) 0.235(18) Uani 1 1 d . U . . .
H17H H 0.0188 0.5485 0.5010 0.282 Uiso 1 1 calc R U . . .
H17I H -0.0345 0.5691 0.5290 0.282 Uiso 1 1 calc R U . . .


_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
S1 C1 1.732(10) . ?
S1 C4 1.740(10) . ?
S2 C12 1.729(12) . ?
S2 C9 1.728(10) . ?
S3 C59 1.722(11) . ?
S3 C62 1.723(11) . ?
S4 C65 1.717(10) . ?
S4 C68 1.716(12) . ?
S5 C117 1.715(12) . ?
S5 C120 1.722(11) . ?
S6 C126 1.713(11) . ?
S6 C123 1.726(10) . ?
Cl1 C175 1.690(17) . ?
Cl2 C175 1.723(19) . ?
Cl3 C176 1.678(18) . ?
Cl4 C176 1.794(19) . ?
Cl5 C177 1.82(4) . ?
Cl6 C177 1.33(3) . ?
N1 C5 1.329(12) . ?
N1 C6 1.364(12) . ?
N2 C8 1.323(12) . ?
N2 C7 1.370(13) . ?
N3 C25 1.413(15) . ?
N3 C22 1.426(14) . ?
N3 C32 1.434(16) . ?
N4 C42 1.397(12) . ?
N4 C45 1.430(13) . ?
N4 C52 1.456(13) . ?
N5 C63 1.301(12) . ?
N5 C71 1.387(13) . ?
N6 C64 1.303(13) . ?
N6 C72 1.367(13) . ?
N7 C80 1.419(13) . ?
N7 C83 1.431(14) . ?
N7 C90 1.428(13) . ?
N8 C100 1.399(13) . ?
N8 C103 1.441(14) . ?
N8 C110 1.442(14) . ?
N9 C121 1.330(13) . ?
N9 C129 1.381(13) . ?
N10 C122 1.311(12) . ?
N10 C130 1.368(13) . ?
N11 C138 1.410(12) . ?
N11 C148 1.426(13) . ?
N11 C141 1.443(13) . ?
N12 C158 1.406(12) . ?
N12 C161 1.438(13) . ?
N12 C168 1.448(13) . ?
O1 C35 1.371(19) . ?
O1 C38 1.39(2) . ?
O2 C28 1.371(15) . ?
O2 C31 1.398(18) . ?
O3 C48 1.384(14) . ?
O3 C51 1.437(15) . ?
O4 C58 1.286(17) . ?
O4 C55 1.383(14) . ?
O5 C86 1.391(13) . ?
O5 C89 1.459(14) . ?
O6 C96 1.381(15) . ?
O6 C93 1.395(12) . ?
O7 C109 1.395(14) . ?
O7 C106 1.403(13) . ?
O8 C113 1.360(13) . ?
O8 C116 1.440(14) . ?
O9 C144 1.371(13) . ?
O9 C147 1.431(15) . ?
O10 C151 1.396(14) . ?
O10 C154 1.423(16) . ?
O11 C167 1.362(17) . ?
O11 C164 1.395(13) . ?
O12 C171 1.374(12) . ?
O12 C174 1.414(14) . ?
C1 C2 1.354(15) . ?
C1 C14 1.477(14) . ?
C2 C3 1.437(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.466(14) . ?
C5 C8 1.452(13) . ?
C6 C7 1.411(13) . ?
C6 C15 1.444(14) . ?
C7 C18 1.446(15) . ?
C8 C9 1.452(14) . ?
C9 C10 1.374(15) . ?
C10 C11 1.426(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.494(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.386(14) . ?
C15 C39 1.487(14) . ?
C16 C17 1.387(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.471(14) . ?
C19 C24 1.376(14) . ?
C19 C20 1.402(15) . ?
C20 C21 1.368(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.429(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(16) . ?
C23 C24 1.398(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.365(16) . ?
C25 C26 1.407(18) . ?
C26 C27 1.371(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.332(19) . ?
C29 C30 1.425(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.35(2) . ?
C32 C33 1.391(18) . ?
C33 C34 1.40(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.42(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.37(2) . ?
C36 C37 1.384(18) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.386(14) . ?
C39 C44 1.395(14) . ?
C40 C41 1.406(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.410(14) . ?
C43 C44 1.379(14) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.380(14) . ?
C45 C50 1.391(15) . ?
C46 C47 1.380(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(15) . ?
C49 C50 1.417(16) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.378(14) . ?
C52 C53 1.385(14) . ?
C53 C54 1.365(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(16) . ?
C56 C57 1.394(15) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.330(15) . ?
C59 C70 1.511(14) . ?
C60 C61 1.404(15) . ?
C60 H60 0.9500 . ?
C61 C62 1.353(15) . ?
C61 H61 0.9500 . ?
C62 C63 1.471(14) . ?
C63 C64 1.470(14) . ?
C64 C65 1.469(14) . ?
C65 C66 1.380(15) . ?
C66 C67 1.394(16) . ?
C66 H66 0.9500 . ?
C67 C68 1.377(16) . ?
C67 H67 0.9500 . ?
C68 C69 1.493(16) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.410(14) . ?
C71 C72 1.429(14) . ?
C72 C73 1.443(14) . ?
C73 C74 1.380(14) . ?
C73 C97 1.476(14) . ?
C74 C75 1.386(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(14) . ?
C75 H75 0.9500 . ?
C76 C77 1.483(14) . ?
C77 C78 1.385(15) . ?
C77 C82 1.414(15) . ?
C78 C79 1.393(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.378(14) . ?
C79 H79 0.9500 . ?
C80 C81 1.400(15) . ?
C81 C82 1.369(14) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C88 1.338(15) . ?
C83 C84 1.382(15) . ?
C84 C85 1.400(16) . ?
C84 H84 0.9500 . ?
C85 C86 1.357(16) . ?
C85 H85 0.9500 . ?
C86 C87 1.370(15) . ?
C87 C88 1.391(15) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C95 1.383(14) . ?
C90 C91 1.399(15) . ?
C91 C92 1.379(15) . ?
C91 H91 0.9500 . ?
C92 C93 1.410(15) . ?
C92 H92 0.9500 . ?
C93 C94 1.373(15) . ?
C94 C95 1.389(15) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.389(15) . ?
C97 C102 1.422(14) . ?
C98 C99 1.355(14) . ?
C98 H98 0.9500 . ?
C99 C100 1.388(14) . ?
C99 H99 0.9500 . ?
C100 C101 1.411(15) . ?
C101 C102 1.370(14) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.395(17) . ?
C103 C108 1.413(17) . ?
C104 C105 1.376(16) . ?
C104 H104 0.9500 . ?
C105 C106 1.369(16) . ?
C105 H105 0.9500 . ?
C106 C107 1.356(16) . ?
C107 C108 1.389(16) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 C115 1.375(15) . ?
C110 C111 1.383(15) . ?
C111 C112 1.376(16) . ?
C111 H111 0.9500 . ?
C112 C113 1.372(16) . ?
C112 H112 0.9500 . ?
C113 C114 1.375(15) . ?
C114 C115 1.413(15) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 C118 1.334(16) . ?
C117 C128 1.517(17) . ?
C118 C119 1.446(16) . ?
C118 H118 0.9500 . ?
C119 C120 1.368(15) . ?
C119 H119 0.9500 . ?
C120 C121 1.446(14) . ?
C121 C122 1.452(14) . ?
C122 C123 1.467(14) . ?
C123 C124 1.366(15) . ?
C124 C125 1.390(16) . ?
C124 H124 0.9500 . ?
C125 C126 1.351(16) . ?
C125 H125 0.9500 . ?
C126 C127 1.517(16) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 C130 1.423(14) . ?
C129 C134 1.435(14) . ?
C130 C131 1.427(14) . ?
C131 C132 1.364(14) . ?
C131 C155 1.466(14) . ?
C132 C133 1.419(14) . ?
C132 H132 0.9500 . ?
C133 C134 1.356(14) . ?
C133 H133 0.9500 . ?
C134 C135 1.480(14) . ?
C135 C136 1.385(15) . ?
C135 C140 1.397(15) . ?
C136 C137 1.388(14) . ?
C136 H136 0.9500 . ?
C137 C138 1.377(15) . ?
C137 H137 0.9500 . ?
C138 C139 1.416(14) . ?
C139 C140 1.375(14) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C146 1.370(15) . ?
C141 C142 1.382(14) . ?
C142 C143 1.394(15) . ?
C142 H142 0.9500 . ?
C143 C144 1.385(15) . ?
C143 H143 0.9500 . ?
C144 C145 1.378(16) . ?
C145 C146 1.384(16) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C148 C149 1.372(16) . ?
C148 C153 1.398(16) . ?
C149 C150 1.418(17) . ?
C149 H149 0.9500 . ?
C150 C151 1.362(18) . ?
C150 H150 0.9500 . ?
C151 C152 1.366(17) . ?
C152 C153 1.404(16) . ?
C152 H152 0.9500 . ?
C153 H153 0.9500 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 C156 1.392(14) . ?
C155 C160 1.411(14) . ?
C156 C157 1.381(14) . ?
C156 H156 0.9500 . ?
C157 C158 1.388(15) . ?
C157 H157 0.9500 . ?
C158 C159 1.386(14) . ?
C159 C160 1.364(14) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
C161 C166 1.367(14) . ?
C161 C162 1.382(16) . ?
C162 C163 1.386(15) . ?
C162 H162 0.9500 . ?
C163 C164 1.379(16) . ?
C163 H163 0.9500 . ?
C164 C165 1.384(17) . ?
C165 C166 1.354(16) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C167 H16A 0.9800 . ?
C167 H16B 0.9800 . ?
C167 H16C 0.9800 . ?
C168 C173 1.378(15) . ?
C168 C169 1.393(14) . ?
C169 C170 1.382(15) . ?
C169 H169 0.9500 . ?
C170 C171 1.369(15) . ?
C170 H170 0.9500 . ?
C171 C172 1.373(15) . ?
C172 C173 1.394(15) . ?
C172 H172 0.9500 . ?
C173 H173 0.9500 . ?
C174 H17A 0.9800 . ?
C174 H17B 0.9800 . ?
C174 H17C 0.9800 . ?
C175 H17D 0.9900 . ?
C175 H17E 0.9900 . ?
C176 H17F 0.9900 . ?
C176 H17G 0.9900 . ?
C177 H17H 0.9900 . ?
C177 H17I 0.9900 . ?

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
C1 S1 C4 92.7(5) . . ?
C12 S2 C9 92.8(6) . . ?
C59 S3 C62 92.5(5) . . ?
C65 S4 C68 92.5(6) . . ?
C117 S5 C120 92.8(6) . . ?
C126 S6 C123 92.3(5) . . ?
C5 N1 C6 119.7(8) . . ?
C8 N2 C7 118.7(8) . . ?
C25 N3 C22 120.0(10) . . ?
C25 N3 C32 117.8(9) . . ?
C22 N3 C32 119.3(10) . . ?
C42 N4 C45 120.8(9) . . ?
C42 N4 C52 120.0(9) . . ?
C45 N4 C52 117.0(8) . . ?
C63 N5 C71 118.9(8) . . ?
C64 N6 C72 119.3(9) . . ?
C80 N7 C83 119.6(9) . . ?
C80 N7 C90 121.1(9) . . ?
C83 N7 C90 118.8(8) . . ?
C100 N8 C103 121.0(9) . . ?
C100 N8 C110 122.9(9) . . ?
C103 N8 C110 115.3(8) . . ?
C121 N9 C129 118.4(8) . . ?
C122 N10 C130 119.1(8) . . ?
C138 N11 C148 119.2(9) . . ?
C138 N11 C141 121.8(8) . . ?
C148 N11 C141 118.8(8) . . ?
C158 N12 C161 121.9(9) . . ?
C158 N12 C168 120.3(9) . . ?
C161 N12 C168 116.2(8) . . ?
C35 O1 C38 118.0(17) . . ?
C28 O2 C31 117.5(13) . . ?
C48 O3 C51 116.6(9) . . ?
C58 O4 C55 120.4(14) . . ?
C86 O5 C89 117.0(9) . . ?
C96 O6 C93 117.5(10) . . ?
C109 O7 C106 116.5(10) . . ?
C113 O8 C116 117.1(10) . . ?
C144 O9 C147 115.8(9) . . ?
C151 O10 C154 117.3(11) . . ?
C167 O11 C164 118.8(11) . . ?
C171 O12 C174 117.6(9) . . ?
C2 C1 C14 129.5(10) . . ?
C2 C1 S1 109.8(8) . . ?
C14 C1 S1 120.6(8) . . ?
C1 C2 C3 114.5(10) . . ?
C1 C2 H2 122.7 . . ?
C3 C2 H2 122.7 . . ?
C4 C3 C2 112.2(10) . . ?
C4 C3 H3 123.9 . . ?
C2 C3 H3 123.9 . . ?
C3 C4 C5 132.3(9) . . ?
C3 C4 S1 110.7(8) . . ?
C5 C4 S1 116.5(7) . . ?
N1 C5 C8 119.6(9) . . ?
N1 C5 C4 115.2(8) . . ?
C8 C5 C4 124.9(9) . . ?
N1 C6 C7 119.6(9) . . ?
N1 C6 C15 119.5(9) . . ?
C7 C6 C15 120.7(9) . . ?
N2 C7 C6 120.4(9) . . ?
N2 C7 C18 118.3(9) . . ?
C6 C7 C18 121.2(10) . . ?
N2 C8 C9 114.7(8) . . ?
N2 C8 C5 120.7(9) . . ?
C9 C8 C5 124.6(9) . . ?
C10 C9 C8 131.4(10) . . ?
C10 C9 S2 110.6(8) . . ?
C8 C9 S2 117.6(8) . . ?
C9 C10 C11 112.4(10) . . ?
C9 C10 H10 123.8 . . ?
C11 C10 H10 123.8 . . ?
C12 C11 C10 113.9(10) . . ?
C12 C11 H11 123.1 . . ?
C10 C11 H11 123.1 . . ?
C11 C12 C13 129.5(11) . . ?
C11 C12 S2 110.1(8) . . ?
C13 C12 S2 120.3(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 116.1(9) . . ?
C16 C15 C39 121.5(9) . . ?
C6 C15 C39 122.5(9) . . ?
C15 C16 C17 122.3(10) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 124.3(10) . . ?
C18 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
C17 C18 C7 115.3(9) . . ?
C17 C18 C19 122.6(10) . . ?
C7 C18 C19 122.0(10) . . ?
C24 C19 C20 117.1(9) . . ?
C24 C19 C18 120.4(10) . . ?
C20 C19 C18 122.5(10) . . ?
C21 C20 C19 122.0(10) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 120.2(10) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 118.3(10) . . ?
C23 C22 N3 119.6(10) . . ?
C21 C22 N3 122.1(10) . . ?
C22 C23 C24 119.5(11) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 122.9(10) . . ?
C19 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C30 C25 C26 117.5(12) . . ?
C30 C25 N3 121.5(12) . . ?
C26 C25 N3 121.0(10) . . ?
C27 C26 C25 120.7(12) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.4(13) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 O2 124.2(13) . . ?
C29 C28 C27 120.8(13) . . ?
O2 C28 C27 115.0(14) . . ?
C28 C29 C30 119.2(12) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 121.4(13) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 119.9(14) . . ?
C37 C32 N3 122.9(12) . . ?
C33 C32 N3 117.1(15) . . ?
C32 C33 C34 120.5(17) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 117.3(15) . . ?
C33 C34 H34 121.3 . . ?
C35 C34 H34 121.3 . . ?
O1 C35 C36 123(2) . . ?
O1 C35 C34 115.2(19) . . ?
C36 C35 C34 121.8(16) . . ?
C35 C36 C37 117.9(18) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C32 C37 C36 122.5(14) . . ?
C32 C37 H37 118.8 . . ?
C36 C37 H37 118.7 . . ?
O1 C38 H38A 109.5 . . ?
O1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 116.7(9) . . ?
C40 C39 C15 120.1(10) . . ?
C44 C39 C15 123.2(9) . . ?
C39 C40 C41 121.7(10) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 120.6(10) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 N4 120.7(10) . . ?
C41 C42 C43 118.2(9) . . ?
N4 C42 C43 121.1(10) . . ?
C44 C43 C42 120.0(10) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 122.7(10) . . ?
C43 C44 H44 118.6 . . ?
C39 C44 H44 118.6 . . ?
C46 C45 C50 118.6(10) . . ?
C46 C45 N4 121.8(9) . . ?
C50 C45 N4 119.5(10) . . ?
C47 C46 C45 122.8(10) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C46 C47 C48 118.7(10) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
O3 C48 C47 124.5(11) . . ?
O3 C48 C49 115.1(10) . . ?
C47 C48 C49 120.4(11) . . ?
C48 C49 C50 119.6(10) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 119.7(11) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
O3 C51 H51A 109.5 . . ?
O3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 119.2(10) . . ?
C57 C52 N4 120.0(9) . . ?
C53 C52 N4 120.8(9) . . ?
C54 C53 C52 120.5(10) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.1(11) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 O4 116.1(11) . . ?
C56 C55 C54 120.6(11) . . ?
O4 C55 C54 123.3(11) . . ?
C55 C56 C57 118.8(10) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
C52 C57 C56 120.8(10) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C70 128.5(11) . . ?
C60 C59 S3 110.6(8) . . ?
C70 C59 S3 120.9(9) . . ?
C59 C60 C61 113.5(11) . . ?
C59 C60 H60 123.3 . . ?
C61 C60 H60 123.3 . . ?
C62 C61 C60 114.1(11) . . ?
C62 C61 H61 122.9 . . ?
C60 C61 H61 122.9 . . ?
C61 C62 C63 132.8(10) . . ?
C61 C62 S3 109.3(8) . . ?
C63 C62 S3 117.5(8) . . ?
N5 C63 C64 120.5(9) . . ?
N5 C63 C62 114.0(9) . . ?
C64 C63 C62 125.5(9) . . ?
N6 C64 C65 115.8(9) . . ?
N6 C64 C63 120.4(9) . . ?
C65 C64 C63 123.9(9) . . ?
C66 C65 C64 132.4(9) . . ?
C66 C65 S4 110.5(8) . . ?
C64 C65 S4 117.0(7) . . ?
C65 C66 C67 113.2(10) . . ?
C65 C66 H66 123.4 . . ?
C67 C66 H66 123.4 . . ?
C68 C67 C66 113.1(11) . . ?
C68 C67 H67 123.5 . . ?
C66 C67 H67 123.5 . . ?
C67 C68 C69 128.6(11) . . ?
C67 C68 S4 110.7(9) . . ?
C69 C68 S4 120.6(9) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C59 C70 H70A 109.5 . . ?
C59 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C59 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C71 C76 119.1(9) . . ?
N5 C71 C72 119.2(9) . . ?
C76 C71 C72 121.6(9) . . ?
N6 C72 C71 120.0(9) . . ?
N6 C72 C73 120.8(9) . . ?
C71 C72 C73 119.2(9) . . ?
C74 C73 C72 116.7(9) . . ?
C74 C73 C97 121.1(9) . . ?
C72 C73 C97 122.0(9) . . ?
C73 C74 C75 123.5(10) . . ?
C73 C74 H74 118.2 . . ?
C75 C74 H74 118.2 . . ?
C74 C75 C76 121.4(10) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C71 117.3(9) . . ?
C75 C76 C77 120.1(10) . . ?
C71 C76 C77 122.5(9) . . ?
C78 C77 C82 116.7(10) . . ?
C78 C77 C76 120.8(10) . . ?
C82 C77 C76 122.5(10) . . ?
C77 C78 C79 122.6(10) . . ?
C77 C78 H78 118.7 . . ?
C79 C78 H78 118.7 . . ?
C80 C79 C78 120.1(10) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 117.7(10) . . ?
C79 C80 N7 121.1(10) . . ?
C81 C80 N7 121.1(9) . . ?
C82 C81 C80 122.3(10) . . ?
C82 C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C81 C82 C77 120.4(10) . . ?
C81 C82 H82 119.8 . . ?
C77 C82 H82 119.8 . . ?
C88 C83 C84 119.6(11) . . ?
C88 C83 N7 121.0(10) . . ?
C84 C83 N7 119.4(10) . . ?
C83 C84 C85 119.2(11) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C86 C85 C84 119.9(11) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C85 C86 C87 120.9(11) . . ?
C85 C86 O5 114.6(11) . . ?
C87 C86 O5 124.4(11) . . ?
C86 C87 C88 118.3(11) . . ?
C86 C87 H87 120.9 . . ?
C88 C87 H87 120.9 . . ?
C83 C88 C87 122.1(11) . . ?
C83 C88 H88 119.0 . . ?
C87 C88 H88 119.0 . . ?
O5 C89 H89A 109.5 . . ?
O5 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O5 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C95 C90 C91 117.8(10) . . ?
C95 C90 N7 121.0(10) . . ?
C91 C90 N7 121.1(9) . . ?
C92 C91 C90 121.9(10) . . ?
C92 C91 H91 119.0 . . ?
C90 C91 H91 119.0 . . ?
C91 C92 C93 118.4(10) . . ?
C91 C92 H92 120.8 . . ?
C93 C92 H92 120.8 . . ?
C94 C93 O6 116.0(10) . . ?
C94 C93 C92 120.5(10) . . ?
O6 C93 C92 123.4(11) . . ?
C93 C94 C95 119.5(10) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 H94 120.2 . . ?
C90 C95 C94 121.6(10) . . ?
C90 C95 H95 119.2 . . ?
C94 C95 H95 119.2 . . ?
O6 C96 H96A 109.5 . . ?
O6 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O6 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C102 116.1(10) . . ?
C98 C97 C73 124.6(9) . . ?
C102 C97 C73 119.1(9) . . ?
C99 C98 C97 122.4(10) . . ?
C99 C98 H98 118.8 . . ?
C97 C98 H98 118.8 . . ?
C98 C99 C100 122.1(10) . . ?
C98 C99 H99 119.0 . . ?
C100 C99 H99 119.0 . . ?
C99 C100 N8 122.9(10) . . ?
C99 C100 C101 116.9(10) . . ?
N8 C100 C101 120.2(10) . . ?
C102 C101 C100 120.9(10) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C101 C102 C97 121.5(10) . . ?
C101 C102 H102 119.3 . . ?
C97 C102 H102 119.3 . . ?
C104 C103 C108 118.8(11) . . ?
C104 C103 N8 118.2(11) . . ?
C108 C103 N8 123.0(11) . . ?
C105 C104 C103 121.3(12) . . ?
C105 C104 H104 119.3 . . ?
C103 C104 H104 119.3 . . ?
C106 C105 C104 118.3(12) . . ?
C106 C105 H105 120.9 . . ?
C104 C105 H105 120.9 . . ?
C107 C106 C105 122.5(11) . . ?
C107 C106 O7 124.2(11) . . ?
C105 C106 O7 113.3(10) . . ?
C106 C107 C108 120.2(11) . . ?
C106 C107 H107 119.9 . . ?
C108 C107 H107 119.9 . . ?
C107 C108 C103 118.7(12) . . ?
C107 C108 H108 120.7 . . ?
C103 C108 H108 120.7 . . ?
O7 C109 H10A 109.5 . . ?
O7 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
O7 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C115 C110 C111 118.0(11) . . ?
C115 C110 N8 121.8(10) . . ?
C111 C110 N8 120.1(10) . . ?
C112 C111 C110 121.4(11) . . ?
C112 C111 H111 119.3 . . ?
C110 C111 H111 119.3 . . ?
C111 C112 C113 121.1(11) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
O8 C113 C112 124.8(10) . . ?
O8 C113 C114 116.5(10) . . ?
C112 C113 C114 118.7(11) . . ?
C113 C114 C115 120.2(11) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C110 C115 C114 120.6(10) . . ?
C110 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
O8 C116 H11A 109.5 . . ?
O8 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
O8 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C118 C117 C128 128.8(11) . . ?
C118 C117 S5 111.2(9) . . ?
C128 C117 S5 120.0(10) . . ?
C117 C118 C119 113.6(11) . . ?
C117 C118 H118 123.2 . . ?
C119 C118 H118 123.2 . . ?
C120 C119 C118 111.9(11) . . ?
C120 C119 H119 124.1 . . ?
C118 C119 H119 124.1 . . ?
C119 C120 C121 129.9(10) . . ?
C119 C120 S5 110.6(8) . . ?
C121 C120 S5 119.5(8) . . ?
N9 C121 C120 115.7(9) . . ?
N9 C121 C122 120.2(9) . . ?
C120 C121 C122 124.1(9) . . ?
N10 C122 C121 121.2(9) . . ?
N10 C122 C123 115.2(9) . . ?
C121 C122 C123 123.5(9) . . ?
C124 C123 C122 132.6(10) . . ?
C124 C123 S6 110.2(8) . . ?
C122 C123 S6 116.8(8) . . ?
C123 C124 C125 112.7(11) . . ?
C123 C124 H124 123.7 . . ?
C125 C124 H124 123.7 . . ?
C126 C125 C124 114.6(11) . . ?
C126 C125 H125 122.7 . . ?
C124 C125 H125 122.7 . . ?
C125 C126 C127 129.0(11) . . ?
C125 C126 S6 110.2(8) . . ?
C127 C126 S6 120.8(9) . . ?
C126 C127 H12A 109.5 . . ?
C126 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C126 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C117 C128 H12D 109.5 . . ?
C117 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C117 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
N9 C129 C130 120.3(9) . . ?
N9 C129 C134 118.9(9) . . ?
C130 C129 C134 120.8(10) . . ?
N10 C130 C129 120.1(9) . . ?
N10 C130 C131 119.4(9) . . ?
C129 C130 C131 120.5(10) . . ?
C132 C131 C130 116.1(9) . . ?
C132 C131 C155 121.7(9) . . ?
C130 C131 C155 121.9(9) . . ?
C131 C132 C133 123.9(10) . . ?
C131 C132 H132 118.1 . . ?
C133 C132 H132 118.1 . . ?
C134 C133 C132 121.3(10) . . ?
C134 C133 H133 119.4 . . ?
C132 C133 H133 119.4 . . ?
C133 C134 C129 117.2(9) . . ?
C133 C134 C135 121.0(9) . . ?
C129 C134 C135 121.7(10) . . ?
C136 C135 C140 116.9(10) . . ?
C136 C135 C134 120.2(10) . . ?
C140 C135 C134 122.8(10) . . ?
C135 C136 C137 122.6(10) . . ?
C135 C136 H136 118.7 . . ?
C137 C136 H136 118.7 . . ?
C138 C137 C136 119.5(10) . . ?
C138 C137 H137 120.3 . . ?
C136 C137 H137 120.3 . . ?
C137 C138 N11 119.7(9) . . ?
C137 C138 C139 119.3(9) . . ?
N11 C138 C139 121.0(10) . . ?
C140 C139 C138 119.5(10) . . ?
C140 C139 H139 120.2 . . ?
C138 C139 H139 120.2 . . ?
C139 C140 C135 122.0(10) . . ?
C139 C140 H140 119.0 . . ?
C135 C140 H140 119.0 . . ?
C146 C141 C142 119.1(10) . . ?
C146 C141 N11 121.5(10) . . ?
C142 C141 N11 119.2(10) . . ?
C141 C142 C143 121.0(10) . . ?
C141 C142 H142 119.5 . . ?
C143 C142 H142 119.5 . . ?
C144 C143 C142 118.9(10) . . ?
C144 C143 H143 120.6 . . ?
C142 C143 H143 120.6 . . ?
O9 C144 C145 115.1(11) . . ?
O9 C144 C143 124.9(10) . . ?
C145 C144 C143 120.0(10) . . ?
C144 C145 C146 120.3(11) . . ?
C144 C145 H145 119.8 . . ?
C146 C145 H145 119.8 . . ?
C141 C146 C145 120.5(11) . . ?
C141 C146 H146 119.8 . . ?
C145 C146 H146 119.8 . . ?
O9 C147 H14D 109.5 . . ?
O9 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
O9 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C149 C148 C153 119.1(11) . . ?
C149 C148 N11 121.4(11) . . ?
C153 C148 N11 119.4(10) . . ?
C148 C149 C150 119.8(12) . . ?
C148 C149 H149 120.1 . . ?
C150 C149 H149 120.1 . . ?
C151 C150 C149 120.0(12) . . ?
C151 C150 H150 120.0 . . ?
C149 C150 H150 120.0 . . ?
C150 C151 C152 121.4(11) . . ?
C150 C151 O10 115.5(12) . . ?
C152 C151 O10 123.0(12) . . ?
C151 C152 C153 118.9(12) . . ?
C151 C152 H152 120.5 . . ?
C153 C152 H152 120.5 . . ?
C148 C153 C152 120.7(11) . . ?
C148 C153 H153 119.6 . . ?
C152 C153 H153 119.6 . . ?
O10 C154 H15A 109.5 . . ?
O10 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
O10 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C156 C155 C160 116.4(9) . . ?
C156 C155 C131 119.6(9) . . ?
C160 C155 C131 124.1(9) . . ?
C157 C156 C155 120.9(10) . . ?
C157 C156 H156 119.5 . . ?
C155 C156 H156 119.5 . . ?
C156 C157 C158 121.7(10) . . ?
C156 C157 H157 119.2 . . ?
C158 C157 H157 119.2 . . ?
C157 C158 C159 117.9(9) . . ?
C157 C158 N12 119.1(9) . . ?
C159 C158 N12 122.9(9) . . ?
C160 C159 C158 120.5(10) . . ?
C160 C159 H159 119.7 . . ?
C158 C159 H159 119.7 . . ?
C159 C160 C155 122.5(10) . . ?
C159 C160 H160 118.8 . . ?
C155 C160 H160 118.7 . . ?
C166 C161 C162 119.9(10) . . ?
C166 C161 N12 120.1(10) . . ?
C162 C161 N12 120.0(10) . . ?
C161 C162 C163 119.8(10) . . ?
C161 C162 H162 120.1 . . ?
C163 C162 H162 120.1 . . ?
C164 C163 C162 119.3(11) . . ?
C164 C163 H163 120.3 . . ?
C162 C163 H163 120.3 . . ?
C163 C164 C165 119.9(11) . . ?
C163 C164 O11 122.7(12) . . ?
C165 C164 O11 117.4(11) . . ?
C166 C165 C164 120.2(12) . . ?
C166 C165 H165 119.9 . . ?
C164 C165 H165 119.9 . . ?
C165 C166 C161 120.8(11) . . ?
C165 C166 H166 119.6 . . ?
C161 C166 H166 119.6 . . ?
O11 C167 H16A 109.5 . . ?
O11 C167 H16B 109.5 . . ?
H16A C167 H16B 109.5 . . ?
O11 C167 H16C 109.5 . . ?
H16A C167 H16C 109.5 . . ?
H16B C167 H16C 109.5 . . ?
C173 C168 C169 119.1(10) . . ?
C173 C168 N12 120.9(10) . . ?
C169 C168 N12 120.0(10) . . ?
C170 C169 C168 121.1(11) . . ?
C170 C169 H169 119.4 . . ?
C168 C169 H169 119.5 . . ?
C171 C170 C169 120.0(11) . . ?
C171 C170 H170 120.0 . . ?
C169 C170 H170 120.0 . . ?
C170 C171 O12 124.2(10) . . ?
C170 C171 C172 119.1(10) . . ?
O12 C171 C172 116.7(10) . . ?
C171 C172 C173 121.9(11) . . ?
C171 C172 H172 119.0 . . ?
C173 C172 H172 119.0 . . ?
C168 C173 C172 118.8(10) . . ?
C168 C173 H173 120.6 . . ?
C172 C173 H173 120.6 . . ?
O12 C174 H17A 109.5 . . ?
O12 C174 H17B 109.5 . . ?
H17A C174 H17B 109.5 . . ?
O12 C174 H17C 109.5 . . ?
H17A C174 H17C 109.5 . . ?
H17B C174 H17C 109.5 . . ?
Cl1 C175 Cl2 118.1(13) . . ?
Cl1 C175 H17D 107.8 . . ?
Cl2 C175 H17D 107.8 . . ?
Cl1 C175 H17E 107.8 . . ?
Cl2 C175 H17E 107.8 . . ?
H17D C175 H17E 107.1 . . ?
Cl3 C176 Cl4 111.9(8) . . ?
Cl3 C176 H17F 109.2 . . ?
Cl4 C176 H17F 109.2 . . ?
Cl3 C176 H17G 109.2 . . ?
Cl4 C176 H17G 109.2 . . ?
H17F C176 H17G 107.9 . . ?
Cl6 C177 Cl5 121(3) . . ?
Cl6 C177 H17H 107.1 . . ?
Cl5 C177 H17H 107.1 . . ?
Cl6 C177 H17I 107.0 . . ?
Cl5 C177 H17I 107.0 . . ?
H17H C177 H17I 106.8 . . ?

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
C4 S1 C1 C2 -1.7(9) . . . . ?
C4 S1 C1 C14 178.2(9) . . . . ?
C14 C1 C2 C3 -178.1(11) . . . . ?
S1 C1 C2 C3 1.8(12) . . . . ?
C1 C2 C3 C4 -1.0(14) . . . . ?
C2 C3 C4 C5 -172.0(11) . . . . ?
C2 C3 C4 S1 -0.4(12) . . . . ?
C1 S1 C4 C3 1.2(8) . . . . ?
C1 S1 C4 C5 174.2(8) . . . . ?
C6 N1 C5 C8 2.7(14) . . . . ?
C6 N1 C5 C4 -171.7(9) . . . . ?
C3 C4 C5 N1 149.3(11) . . . . ?
S1 C4 C5 N1 -21.9(12) . . . . ?
C3 C4 C5 C8 -24.8(18) . . . . ?
S1 C4 C5 C8 164.0(8) . . . . ?
C5 N1 C6 C7 7.1(14) . . . . ?
C5 N1 C6 C15 -177.8(9) . . . . ?
C8 N2 C7 C6 6.4(14) . . . . ?
C8 N2 C7 C18 -177.4(9) . . . . ?
N1 C6 C7 N2 -12.0(15) . . . . ?
C15 C6 C7 N2 173.0(9) . . . . ?
N1 C6 C7 C18 171.9(9) . . . . ?
C15 C6 C7 C18 -3.2(16) . . . . ?
C7 N2 C8 C9 -175.2(9) . . . . ?
C7 N2 C8 C5 3.5(14) . . . . ?
N1 C5 C8 N2 -8.3(15) . . . . ?
C4 C5 C8 N2 165.5(10) . . . . ?
N1 C5 C8 C9 170.3(10) . . . . ?
C4 C5 C8 C9 -15.9(16) . . . . ?
N2 C8 C9 C10 141.8(12) . . . . ?
C5 C8 C9 C10 -36.9(18) . . . . ?
N2 C8 C9 S2 -30.3(12) . . . . ?
C5 C8 C9 S2 151.1(9) . . . . ?
C12 S2 C9 C10 -0.1(9) . . . . ?
C12 S2 C9 C8 173.5(9) . . . . ?
C8 C9 C10 C11 -171.1(11) . . . . ?
S2 C9 C10 C11 1.3(13) . . . . ?
C9 C10 C11 C12 -2.4(16) . . . . ?
C10 C11 C12 C13 -177.4(12) . . . . ?
C10 C11 C12 S2 2.2(14) . . . . ?
C9 S2 C12 C11 -1.2(10) . . . . ?
C9 S2 C12 C13 178.4(10) . . . . ?
N1 C6 C15 C16 -172.6(10) . . . . ?
C7 C6 C15 C16 2.5(15) . . . . ?
N1 C6 C15 C39 5.5(15) . . . . ?
C7 C6 C15 C39 -179.4(10) . . . . ?
C6 C15 C16 C17 -0.6(16) . . . . ?
C39 C15 C16 C17 -178.8(10) . . . . ?
C15 C16 C17 C18 -0.6(18) . . . . ?
C16 C17 C18 C7 0.0(17) . . . . ?
C16 C17 C18 C19 -179.5(11) . . . . ?
N2 C7 C18 C17 -174.3(10) . . . . ?
C6 C7 C18 C17 1.9(15) . . . . ?
N2 C7 C18 C19 5.2(15) . . . . ?
C6 C7 C18 C19 -178.6(10) . . . . ?
C17 C18 C19 C24 45.2(16) . . . . ?
C7 C18 C19 C24 -134.3(11) . . . . ?
C17 C18 C19 C20 -132.7(12) . . . . ?
C7 C18 C19 C20 47.8(16) . . . . ?
C24 C19 C20 C21 0.5(16) . . . . ?
C18 C19 C20 C21 178.5(11) . . . . ?
C19 C20 C21 C22 0.4(18) . . . . ?
C20 C21 C22 C23 -0.6(18) . . . . ?
C20 C21 C22 N3 178.7(11) . . . . ?
C25 N3 C22 C23 -162.5(12) . . . . ?
C32 N3 C22 C23 37.1(17) . . . . ?
C25 N3 C22 C21 18.2(18) . . . . ?
C32 N3 C22 C21 -142.2(12) . . . . ?
C21 C22 C23 C24 -0.1(18) . . . . ?
N3 C22 C23 C24 -179.4(11) . . . . ?
C20 C19 C24 C23 -1.3(17) . . . . ?
C18 C19 C24 C23 -179.3(11) . . . . ?
C22 C23 C24 C19 1.1(18) . . . . ?
C22 N3 C25 C30 -122.2(13) . . . . ?
C32 N3 C25 C30 38.5(17) . . . . ?
C22 N3 C25 C26 58.2(16) . . . . ?
C32 N3 C25 C26 -141.1(12) . . . . ?
C30 C25 C26 C27 -0.9(18) . . . . ?
N3 C25 C26 C27 178.7(11) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C31 O2 C28 C29 4(2) . . . . ?
C31 O2 C28 C27 -176.0(13) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C26 C27 C28 O2 179.8(12) . . . . ?
O2 C28 C29 C30 179.6(12) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C26 C25 C30 C29 0.4(17) . . . . ?
N3 C25 C30 C29 -179.1(11) . . . . ?
C28 C29 C30 C25 0.1(19) . . . . ?
C25 N3 C32 C37 -109.1(14) . . . . ?
C22 N3 C32 C37 51.7(17) . . . . ?
C25 N3 C32 C33 67.3(15) . . . . ?
C22 N3 C32 C33 -131.9(13) . . . . ?
C37 C32 C33 C34 2(2) . . . . ?
N3 C32 C33 C34 -174.3(13) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C38 O1 C35 C36 -9(2) . . . . ?
C38 O1 C35 C34 168.5(17) . . . . ?
C33 C34 C35 O1 -179.3(14) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
O1 C35 C36 C37 179.5(13) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C33 C32 C37 C36 -2(2) . . . . ?
N3 C32 C37 C36 174.5(11) . . . . ?
C35 C36 C37 C32 0(2) . . . . ?
C16 C15 C39 C40 32.3(16) . . . . ?
C6 C15 C39 C40 -145.7(10) . . . . ?
C16 C15 C39 C44 -146.1(11) . . . . ?
C6 C15 C39 C44 35.9(16) . . . . ?
C44 C39 C40 C41 -1.5(15) . . . . ?
C15 C39 C40 C41 180.0(9) . . . . ?
C39 C40 C41 C42 -1.2(16) . . . . ?
C40 C41 C42 N4 -178.5(9) . . . . ?
C40 C41 C42 C43 4.1(15) . . . . ?
C45 N4 C42 C41 -160.6(10) . . . . ?
C52 N4 C42 C41 36.8(14) . . . . ?
C45 N4 C42 C43 16.8(15) . . . . ?
C52 N4 C42 C43 -145.8(10) . . . . ?
C41 C42 C43 C44 -4.3(15) . . . . ?
N4 C42 C43 C44 178.2(9) . . . . ?
C42 C43 C44 C39 1.7(16) . . . . ?
C40 C39 C44 C43 1.2(15) . . . . ?
C15 C39 C44 C43 179.7(10) . . . . ?
C42 N4 C45 C46 -127.1(11) . . . . ?
C52 N4 C45 C46 36.0(14) . . . . ?
C42 N4 C45 C50 54.8(14) . . . . ?
C52 N4 C45 C50 -142.1(10) . . . . ?
C50 C45 C46 C47 -2.2(16) . . . . ?
N4 C45 C46 C47 179.7(10) . . . . ?
C45 C46 C47 C48 -0.9(16) . . . . ?
C51 O3 C48 C47 2.6(16) . . . . ?
C51 O3 C48 C49 -179.8(11) . . . . ?
C46 C47 C48 O3 179.1(10) . . . . ?
C46 C47 C48 C49 1.6(16) . . . . ?
O3 C48 C49 C50 -177.0(10) . . . . ?
C47 C48 C49 C50 0.7(16) . . . . ?
C46 C45 C50 C49 4.5(15) . . . . ?
N4 C45 C50 C49 -177.3(10) . . . . ?
C48 C49 C50 C45 -3.8(16) . . . . ?
C42 N4 C52 C57 -144.5(10) . . . . ?
C45 N4 C52 C57 52.3(13) . . . . ?
C42 N4 C52 C53 38.3(14) . . . . ?
C45 N4 C52 C53 -124.9(10) . . . . ?
C57 C52 C53 C54 0.5(16) . . . . ?
N4 C52 C53 C54 177.8(10) . . . . ?
C52 C53 C54 C55 -0.7(17) . . . . ?
C58 O4 C55 C56 175.1(14) . . . . ?
C58 O4 C55 C54 -7(2) . . . . ?
C53 C54 C55 C56 -0.8(17) . . . . ?
C53 C54 C55 O4 -179.1(10) . . . . ?
O4 C55 C56 C57 -179.2(10) . . . . ?
C54 C55 C56 C57 2.4(16) . . . . ?
C53 C52 C57 C56 1.1(16) . . . . ?
N4 C52 C57 C56 -176.2(9) . . . . ?
C55 C56 C57 C52 -2.5(16) . . . . ?
C62 S3 C59 C60 -2.3(9) . . . . ?
C62 S3 C59 C70 178.8(9) . . . . ?
C70 C59 C60 C61 -178.6(11) . . . . ?
S3 C59 C60 C61 2.6(13) . . . . ?
C59 C60 C61 C62 -1.6(15) . . . . ?
C60 C61 C62 C63 -172.2(11) . . . . ?
C60 C61 C62 S3 -0.2(13) . . . . ?
C59 S3 C62 C61 1.4(9) . . . . ?
C59 S3 C62 C63 174.8(9) . . . . ?
C71 N5 C63 C64 7.3(14) . . . . ?
C71 N5 C63 C62 -171.5(9) . . . . ?
C61 C62 C63 N5 148.2(12) . . . . ?
S3 C62 C63 N5 -23.2(12) . . . . ?
C61 C62 C63 C64 -30.5(19) . . . . ?
S3 C62 C63 C64 158.1(9) . . . . ?
C72 N6 C64 C65 -174.6(9) . . . . ?
C72 N6 C64 C63 5.0(14) . . . . ?
N5 C63 C64 N6 -12.9(16) . . . . ?
C62 C63 C64 N6 165.7(10) . . . . ?
N5 C63 C64 C65 166.8(10) . . . . ?
C62 C63 C64 C65 -14.6(17) . . . . ?
N6 C64 C65 C66 156.8(12) . . . . ?
C63 C64 C65 C66 -22.9(19) . . . . ?
N6 C64 C65 S4 -20.1(13) . . . . ?
C63 C64 C65 S4 160.3(8) . . . . ?
C68 S4 C65 C66 0.6(10) . . . . ?
C68 S4 C65 C64 178.1(9) . . . . ?
C64 C65 C66 C67 -176.8(12) . . . . ?
S4 C65 C66 C67 0.2(14) . . . . ?
C65 C66 C67 C68 -1.1(16) . . . . ?
C66 C67 C68 C69 -179.5(14) . . . . ?
C66 C67 C68 S4 1.6(15) . . . . ?
C65 S4 C68 C67 -1.3(11) . . . . ?
C65 S4 C68 C69 179.7(12) . . . . ?
C63 N5 C71 C76 -179.3(9) . . . . ?
C63 N5 C71 C72 4.8(14) . . . . ?
C64 N6 C72 C71 7.1(14) . . . . ?
C64 N6 C72 C73 -176.2(10) . . . . ?
N5 C71 C72 N6 -12.5(15) . . . . ?
C76 C71 C72 N6 171.7(9) . . . . ?
N5 C71 C72 C73 170.8(9) . . . . ?
C76 C71 C72 C73 -5.0(15) . . . . ?
N6 C72 C73 C74 -175.2(9) . . . . ?
C71 C72 C73 C74 1.5(15) . . . . ?
N6 C72 C73 C97 8.0(15) . . . . ?
C71 C72 C73 C97 -175.3(9) . . . . ?
C72 C73 C74 C75 1.6(16) . . . . ?
C97 C73 C74 C75 178.4(10) . . . . ?
C73 C74 C75 C76 -1.3(17) . . . . ?
C74 C75 C76 C71 -2.1(15) . . . . ?
C74 C75 C76 C77 -178.6(10) . . . . ?
N5 C71 C76 C75 -170.5(9) . . . . ?
C72 C71 C76 C75 5.3(15) . . . . ?
N5 C71 C76 C77 5.9(15) . . . . ?
C72 C71 C76 C77 -178.3(9) . . . . ?
C75 C76 C77 C78 42.6(15) . . . . ?
C71 C76 C77 C78 -133.7(11) . . . . ?
C75 C76 C77 C82 -136.8(11) . . . . ?
C71 C76 C77 C82 46.9(15) . . . . ?
C82 C77 C78 C79 2.4(16) . . . . ?
C76 C77 C78 C79 -177.0(10) . . . . ?
C77 C78 C79 C80 -4.5(16) . . . . ?
C78 C79 C80 C81 4.6(16) . . . . ?
C78 C79 C80 N7 -178.4(10) . . . . ?
C83 N7 C80 C79 -151.1(11) . . . . ?
C90 N7 C80 C79 37.3(15) . . . . ?
C83 N7 C80 C81 25.8(15) . . . . ?
C90 N7 C80 C81 -145.8(10) . . . . ?
C79 C80 C81 C82 -3.0(16) . . . . ?
N7 C80 C81 C82 180.0(10) . . . . ?
C80 C81 C82 C77 1.1(17) . . . . ?
C78 C77 C82 C81 -0.7(15) . . . . ?
C76 C77 C82 C81 178.7(10) . . . . ?
C80 N7 C83 C88 62.7(14) . . . . ?
C90 N7 C83 C88 -125.5(11) . . . . ?
C80 N7 C83 C84 -118.5(11) . . . . ?
C90 N7 C83 C84 53.3(14) . . . . ?
C88 C83 C84 C85 1.4(17) . . . . ?
N7 C83 C84 C85 -177.4(10) . . . . ?
C83 C84 C85 C86 -1.8(18) . . . . ?
C84 C85 C86 C87 0.5(18) . . . . ?
C84 C85 C86 O5 -179.3(10) . . . . ?
C89 O5 C86 C85 -166.4(11) . . . . ?
C89 O5 C86 C87 13.8(16) . . . . ?
C85 C86 C87 C88 1.1(17) . . . . ?
O5 C86 C87 C88 -179.1(10) . . . . ?
C84 C83 C88 C87 0.2(17) . . . . ?
N7 C83 C88 C87 179.0(10) . . . . ?
C86 C87 C88 C83 -1.5(17) . . . . ?
C80 N7 C90 C95 -155.9(10) . . . . ?
C83 N7 C90 C95 32.4(15) . . . . ?
C80 N7 C90 C91 28.6(15) . . . . ?
C83 N7 C90 C91 -143.1(10) . . . . ?
C95 C90 C91 C92 4.6(16) . . . . ?
N7 C90 C91 C92 -179.8(10) . . . . ?
C90 C91 C92 C93 -1.7(16) . . . . ?
C96 O6 C93 C94 174.3(12) . . . . ?
C96 O6 C93 C92 -8.0(17) . . . . ?
C91 C92 C93 C94 -2.6(16) . . . . ?
C91 C92 C93 O6 179.8(10) . . . . ?
O6 C93 C94 C95 -178.5(10) . . . . ?
C92 C93 C94 C95 3.7(17) . . . . ?
C91 C90 C95 C94 -3.4(16) . . . . ?
N7 C90 C95 C94 -179.0(10) . . . . ?
C93 C94 C95 C90 -0.7(17) . . . . ?
C74 C73 C97 C98 -132.7(11) . . . . ?
C72 C73 C97 C98 43.9(15) . . . . ?
C74 C73 C97 C102 41.3(14) . . . . ?
C72 C73 C97 C102 -142.0(10) . . . . ?
C102 C97 C98 C99 -2.9(15) . . . . ?
C73 C97 C98 C99 171.3(10) . . . . ?
C97 C98 C99 C100 0.8(17) . . . . ?
C98 C99 C100 N8 179.7(11) . . . . ?
C98 C99 C100 C101 2.1(16) . . . . ?
C103 N8 C100 C99 -15.7(17) . . . . ?
C110 N8 C100 C99 153.7(11) . . . . ?
C103 N8 C100 C101 161.8(11) . . . . ?
C110 N8 C100 C101 -28.8(16) . . . . ?
C99 C100 C101 C102 -2.8(16) . . . . ?
N8 C100 C101 C102 179.5(10) . . . . ?
C100 C101 C102 C97 0.7(16) . . . . ?
C98 C97 C102 C101 2.1(15) . . . . ?
C73 C97 C102 C101 -172.4(10) . . . . ?
C100 N8 C103 C104 -97.5(13) . . . . ?
C110 N8 C103 C104 92.4(12) . . . . ?
C100 N8 C103 C108 83.4(14) . . . . ?
C110 N8 C103 C108 -86.8(13) . . . . ?
C108 C103 C104 C105 4.2(17) . . . . ?
N8 C103 C104 C105 -174.9(10) . . . . ?
C103 C104 C105 C106 -4.3(17) . . . . ?
C104 C105 C106 C107 1.0(18) . . . . ?
C104 C105 C106 O7 -179.9(10) . . . . ?
C109 O7 C106 C107 -8.0(17) . . . . ?
C109 O7 C106 C105 173.0(11) . . . . ?
C105 C106 C107 C108 2.3(19) . . . . ?
O7 C106 C107 C108 -176.6(11) . . . . ?
C106 C107 C108 C103 -2.3(17) . . . . ?
C104 C103 C108 C107 -0.8(16) . . . . ?
N8 C103 C108 C107 178.3(10) . . . . ?
C100 N8 C110 C115 -40.5(17) . . . . ?
C103 N8 C110 C115 129.5(12) . . . . ?
C100 N8 C110 C111 138.7(12) . . . . ?
C103 N8 C110 C111 -51.4(16) . . . . ?
C115 C110 C111 C112 -2(2) . . . . ?
N8 C110 C111 C112 178.9(12) . . . . ?
C110 C111 C112 C113 2(2) . . . . ?
C116 O8 C113 C112 -6.2(18) . . . . ?
C116 O8 C113 C114 173.5(11) . . . . ?
C111 C112 C113 O8 179.1(12) . . . . ?
C111 C112 C113 C114 -0.7(19) . . . . ?
O8 C113 C114 C115 179.9(11) . . . . ?
C112 C113 C114 C115 -0.3(18) . . . . ?
C111 C110 C115 C114 0.9(18) . . . . ?
N8 C110 C115 C114 -179.9(11) . . . . ?
C113 C114 C115 C110 0.2(18) . . . . ?
C120 S5 C117 C118 -0.5(11) . . . . ?
C120 S5 C117 C128 178.4(11) . . . . ?
C128 C117 C118 C119 -178.4(14) . . . . ?
S5 C117 C118 C119 0.3(15) . . . . ?
C117 C118 C119 C120 0.2(17) . . . . ?
C118 C119 C120 C121 179.2(11) . . . . ?
C118 C119 C120 S5 -0.5(13) . . . . ?
C117 S5 C120 C119 0.6(10) . . . . ?
C117 S5 C120 C121 -179.2(9) . . . . ?
C129 N9 C121 C120 176.8(9) . . . . ?
C129 N9 C121 C122 -4.0(14) . . . . ?
C119 C120 C121 N9 -128.9(13) . . . . ?
S5 C120 C121 N9 50.9(12) . . . . ?
C119 C120 C121 C122 51.9(18) . . . . ?
S5 C120 C121 C122 -128.3(9) . . . . ?
C130 N10 C122 C121 -7.9(14) . . . . ?
C130 N10 C122 C123 173.0(9) . . . . ?
N9 C121 C122 N10 9.8(15) . . . . ?
C120 C121 C122 N10 -171.0(10) . . . . ?
N9 C121 C122 C123 -171.3(10) . . . . ?
C120 C121 C122 C123 7.9(16) . . . . ?
N10 C122 C123 C124 -152.7(12) . . . . ?
C121 C122 C123 C124 28.3(18) . . . . ?
N10 C122 C123 S6 19.1(13) . . . . ?
C121 C122 C123 S6 -159.9(8) . . . . ?
C126 S6 C123 C124 -0.7(10) . . . . ?
C126 S6 C123 C122 -174.3(9) . . . . ?
C122 C123 C124 C125 172.5(12) . . . . ?
S6 C123 C124 C125 0.3(14) . . . . ?
C123 C124 C125 C126 0.5(17) . . . . ?
C124 C125 C126 C127 177.2(14) . . . . ?
C124 C125 C126 S6 -1.1(16) . . . . ?
C123 S6 C126 C125 1.0(11) . . . . ?
C123 S6 C126 C127 -177.4(12) . . . . ?
C121 N9 C129 C130 -2.9(15) . . . . ?
C121 N9 C129 C134 176.1(9) . . . . ?
C122 N10 C130 C129 1.0(14) . . . . ?
C122 N10 C130 C131 -177.2(10) . . . . ?
N9 C129 C130 N10 4.7(15) . . . . ?
C134 C129 C130 N10 -174.3(9) . . . . ?
N9 C129 C130 C131 -177.2(9) . . . . ?
C134 C129 C130 C131 3.8(15) . . . . ?
N10 C130 C131 C132 175.9(9) . . . . ?
C129 C130 C131 C132 -2.2(15) . . . . ?
N10 C130 C131 C155 2.1(15) . . . . ?
C129 C130 C131 C155 -176.0(10) . . . . ?
C130 C131 C132 C133 1.0(16) . . . . ?
C155 C131 C132 C133 174.9(10) . . . . ?
C131 C132 C133 C134 -1.4(17) . . . . ?
C132 C133 C134 C129 2.8(15) . . . . ?
C132 C133 C134 C135 179.4(10) . . . . ?
N9 C129 C134 C133 177.0(9) . . . . ?
C130 C129 C134 C133 -4.0(15) . . . . ?
N9 C129 C134 C135 0.4(15) . . . . ?
C130 C129 C134 C135 179.4(10) . . . . ?
C133 C134 C135 C136 -43.4(15) . . . . ?
C129 C134 C135 C136 133.1(11) . . . . ?
C133 C134 C135 C140 133.7(11) . . . . ?
C129 C134 C135 C140 -49.8(15) . . . . ?
C140 C135 C136 C137 3.7(16) . . . . ?
C134 C135 C136 C137 -179.0(10) . . . . ?
C135 C136 C137 C138 -2.4(17) . . . . ?
C136 C137 C138 N11 178.9(10) . . . . ?
C136 C137 C138 C139 -1.2(16) . . . . ?
C148 N11 C138 C137 -19.3(15) . . . . ?
C141 N11 C138 C137 165.8(10) . . . . ?
C148 N11 C138 C139 160.7(10) . . . . ?
C141 N11 C138 C139 -14.2(16) . . . . ?
C137 C138 C139 C140 3.2(16) . . . . ?
N11 C138 C139 C140 -176.8(10) . . . . ?
C138 C139 C140 C135 -1.8(17) . . . . ?
C136 C135 C140 C139 -1.6(16) . . . . ?
C134 C135 C140 C139 -178.8(10) . . . . ?
C138 N11 C141 C146 -57.6(15) . . . . ?
C148 N11 C141 C146 127.6(12) . . . . ?
C138 N11 C141 C142 126.0(11) . . . . ?
C148 N11 C141 C142 -48.9(14) . . . . ?
C146 C141 C142 C143 4.8(16) . . . . ?
N11 C141 C142 C143 -178.6(10) . . . . ?
C141 C142 C143 C144 -3.2(16) . . . . ?
C147 O9 C144 C145 174.2(10) . . . . ?
C147 O9 C144 C143 -5.3(17) . . . . ?
C142 C143 C144 O9 -178.9(10) . . . . ?
C142 C143 C144 C145 1.7(17) . . . . ?
O9 C144 C145 C146 178.7(10) . . . . ?
C143 C144 C145 C146 -1.9(18) . . . . ?
C142 C141 C146 C145 -5.0(17) . . . . ?
N11 C141 C146 C145 178.6(10) . . . . ?
C144 C145 C146 C141 3.5(18) . . . . ?
C138 N11 C148 C149 -58.1(15) . . . . ?
C141 N11 C148 C149 116.9(12) . . . . ?
C138 N11 C148 C153 120.5(11) . . . . ?
C141 N11 C148 C153 -64.5(14) . . . . ?
C153 C148 C149 C150 -1.4(16) . . . . ?
N11 C148 C149 C150 177.3(10) . . . . ?
C148 C149 C150 C151 -0.6(17) . . . . ?
C149 C150 C151 C152 3.0(19) . . . . ?
C149 C150 C151 O10 -178.5(10) . . . . ?
C154 O10 C151 C150 165.1(12) . . . . ?
C154 O10 C151 C152 -16.5(17) . . . . ?
C150 C151 C152 C153 -3.3(19) . . . . ?
O10 C151 C152 C153 178.3(10) . . . . ?
C149 C148 C153 C152 1.0(17) . . . . ?
N11 C148 C153 C152 -177.6(10) . . . . ?
C151 C152 C153 C148 1.3(18) . . . . ?
C132 C131 C155 C156 -42.6(15) . . . . ?
C130 C131 C155 C156 131.0(11) . . . . ?
C132 C131 C155 C160 138.1(11) . . . . ?
C130 C131 C155 C160 -48.3(15) . . . . ?
C160 C155 C156 C157 1.4(15) . . . . ?
C131 C155 C156 C157 -178.0(10) . . . . ?
C155 C156 C157 C158 0.8(16) . . . . ?
C156 C157 C158 C159 -2.4(16) . . . . ?
C156 C157 C158 N12 176.5(10) . . . . ?
C161 N12 C158 C157 -34.5(15) . . . . ?
C168 N12 C158 C157 160.7(10) . . . . ?
C161 N12 C158 C159 144.4(11) . . . . ?
C168 N12 C158 C159 -20.4(16) . . . . ?
C157 C158 C159 C160 1.9(16) . . . . ?
N12 C158 C159 C160 -177.1(10) . . . . ?
C158 C159 C160 C155 0.3(17) . . . . ?
C156 C155 C160 C159 -2.0(16) . . . . ?
C131 C155 C160 C159 177.4(10) . . . . ?
C158 N12 C161 C166 140.9(11) . . . . ?
C168 N12 C161 C166 -53.7(14) . . . . ?
C158 N12 C161 C162 -41.5(15) . . . . ?
C168 N12 C161 C162 123.9(11) . . . . ?
C166 C161 C162 C163 -1.7(17) . . . . ?
N12 C161 C162 C163 -179.3(10) . . . . ?
C161 C162 C163 C164 2.7(17) . . . . ?
C162 C163 C164 C165 -2.1(18) . . . . ?
C162 C163 C164 O11 177.9(10) . . . . ?
C167 O11 C164 C163 11.0(19) . . . . ?
C167 O11 C164 C165 -169.0(14) . . . . ?
C163 C164 C165 C166 0.6(19) . . . . ?
O11 C164 C165 C166 -179.4(11) . . . . ?
C164 C165 C166 C161 0.4(19) . . . . ?
C162 C161 C166 C165 0.1(18) . . . . ?
N12 C161 C166 C165 177.7(11) . . . . ?
C158 N12 C168 C173 -55.6(14) . . . . ?
C161 N12 C168 C173 138.7(11) . . . . ?
C158 N12 C168 C169 126.0(11) . . . . ?
C161 N12 C168 C169 -39.6(14) . . . . ?
C173 C168 C169 C170 -1.3(16) . . . . ?
N12 C168 C169 C170 177.1(9) . . . . ?
C168 C169 C170 C171 -0.3(16) . . . . ?
C169 C170 C171 O12 -176.1(9) . . . . ?
C169 C170 C171 C172 1.8(16) . . . . ?
C174 O12 C171 C170 -22.3(16) . . . . ?
C174 O12 C171 C172 159.8(11) . . . . ?
C170 C171 C172 C173 -1.7(17) . . . . ?
O12 C171 C172 C173 176.4(10) . . . . ?
C169 C168 C173 C172 1.3(16) . . . . ?
N12 C168 C173 C172 -177.0(10) . . . . ?
C171 C172 C173 C168 0.1(17) . . . . ?

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
C11 H11 O6 0.95 2.61 3.384(14) 139.2 2_664
C13 H13A S6 0.98 2.87 3.618(14) 134.2 3
C37 H37 S6 0.95 2.82 3.638(13) 144.7 3
C49 H49 O12 0.95 2.43 3.267(13) 146.9 4_554
C70 H70B S1 0.98 2.90 3.748(13) 145.6 2_665
C85 H85 Cl1 0.95 2.87 3.807(13) 168.0 3_565
C108 H108 O12 0.95 2.63 3.581(15) 178.2 .
C116 H11A O1 0.98 2.54 3.188(18) 123.6 .
C127 H12B S2 0.98 2.79 3.638(15) 144.7 3_455
C153 H153 Cl3 0.95 2.87 3.793(13) 163.6 3_465
C162 H162 S2 0.95 2.97 3.656(12) 130.7 3_455
C163 H163 Cl2 0.95 2.84 3.569(13) 134.7 4_544
C175 H17E O5 0.99 2.29 3.073(19) 134.9 3_465

_refine_diff_density_max         0.953
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4

