data_0715sfot2_0m
_audit_creation_date               2020-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C H Cl3, C52 H32 N4 O'
_chemical_formula_sum              'C53 H33 Cl3 N4 O'
_chemical_formula_weight           848.18
_chemical_absolute_configuration   rmad
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             1
_space_group_name_H-M_alt          'P 1'
_space_group_name_Hall             'P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'

_cell_length_a                     11.0288(2)
_cell_length_b                     14.2907(3)
_cell_length_c                     14.7740(3)
_cell_angle_alpha                  70.1480(10)
_cell_angle_beta                   70.7690(10)
_cell_angle_gamma                  84.1110(10)
_cell_volume                       2067.82(7)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9726
_cell_measurement_temperature      170
_cell_measurement_theta_max        74.64
_cell_measurement_theta_min        3.29
_shelx_estimated_absorpt_T_max     0.833
_shelx_estimated_absorpt_T_min     0.718
_exptl_absorpt_coefficient_mu      2.370
_exptl_absorpt_correction_T_max    0.7538
_exptl_absorpt_correction_T_min    0.4153
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1762 before and 0.0771 after correction. The Ratio of minimum to maximum transmission is 0.5509. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.362
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               876
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0660
_diffrn_reflns_av_unetI/netI       0.0797
_diffrn_reflns_Laue_measured_fraction_full  0.969
_diffrn_reflns_Laue_measured_fraction_max  0.960
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              27570
_diffrn_reflns_point_group_measured_fraction_full  0.818
_diffrn_reflns_point_group_measured_fraction_max  0.801
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           74.664
_diffrn_reflns_theta_min           3.288
_diffrn_ambient_temperature        170.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.969
_diffrn_measured_fraction_theta_max  0.960
_diffrn_measurement_device_type    'D8 VENTURE'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.667
_reflns_Friedel_fraction_full      0.668
_reflns_Friedel_fraction_max       0.641
_reflns_number_gt                  11442
_reflns_number_total               13584
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           0.332
_refine_diff_density_min           -0.371
_refine_diff_density_rms           0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 3379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.048(14)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.005
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1126
_refine_ls_number_reflns           13584
_refine_ls_number_restraints       1294
_refine_ls_R_factor_all            0.0743
_refine_ls_R_factor_gt             0.0578
_refine_ls_restrained_S_all        0.976
_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)+(0.0836P)²+0.5878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1430
_refine_ls_wR_factor_ref           0.1605
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1A-C53 \\sim Cl5-C53 \\sim Cl0A-C53 \\sim Cl6-C53 \\sim Cl4-C53 \\sim
Cl2A-C53
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(Cl4) \\sim Ueq, Uanis(Cl0A) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(Cl1A)
\\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Others
 Fixed Sof: Cl6(0.75) Cl5(0.75) Cl4(0.75) H53(0.75) H53A(0.25) Cl1A(0.25)
 Cl2A(0.25) Cl0A(0.25)
6.a Ternary CH refined with riding coordinates:
 C106(H106), C53(H53), C53(H53A)
6.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C74(H74), C70(H70), C71(H71), C46(H46), C6(H6), C98(H98), C78(H78),
 C39(H39), C19(H19), C48(H48), C80(H80), C26(H26), C21(H21), C73(H73), C95(H95),
  C57(H57), C25(H25), C96(H96), C79(H79), C90(H90), C91(H91), C24(H24),
 C59(H59), C89(H89), C13(H13), C2(H2), C38(H38), C85(H85), C45(H45), C43(H43),
 C15(H15), C32(H32), C33(H33), C12(H12), C3(H3), C31(H31), C1(H1), C67(H67),
 C34(H34), C51(H51), C55(H55), C58(H58), C18(H18), C84(H84), C44(H44), C97(H97),
  C14(H14), C50(H50), C105(H105), C4(H4), C83(H83), C56(H56), C82(H82),
 C22(H22), C68(H68), C11(H11), C49(H49), C66(H66), C104(H104), C102(H102),
 C65(H65), C103(H103), C64(H64)
;
_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
 Cl3 Cl 0.17603(18) 0.67653(15) 0.09975(16) 0.0697(5) Uani 1 1 d . U . . .
 Cl6 Cl 0.7885(3) 0.3353(3) -0.0626(3) 0.0593(8) Uani 0.75 1 d D U P A 1
 Cl1 Cl -0.0757(2) 0.76174(18) 0.1348(2) 0.0866(7) Uani 1 1 d . U . . .
 Cl2 Cl -0.0428(3) 0.55492(16) 0.1480(2) 0.0895(7) Uani 1 1 d . U . . .
 Cl5 Cl 0.9169(4) 0.1783(2) -0.1244(3) 0.0859(9) Uani 0.75 1 d D U P A 1
 O1 O 0.3036(3) 0.5615(2) -0.0966(3) 0.0377(8) Uani 1 1 d . U . . .
 O2 O 0.8774(3) 0.1393(3) 0.1314(3) 0.0345(7) Uani 1 1 d . U . . .
 N7 N 0.7013(4) 0.3402(3) -0.3096(3) 0.0310(8) Uani 1 1 d . U . . .
 N009 N 0.6431(4) 0.2279(3) 0.1837(3) 0.0274(7) Uani 1 1 d . U . . .
 N6 N 0.7065(4) 0.4876(3) -0.4482(3) 0.0322(8) Uani 1 1 d . U . . .
 N1 N 0.2741(4) 0.6800(3) 0.3088(3) 0.0329(8) Uani 1 1 d . U . . .
 Cl4 Cl 1.0392(6) 0.3727(6) -0.2207(4) 0.154(3) Uani 0.75 1 d D U P A 1
 N3 N 0.4404(4) 0.5627(3) 0.3251(3) 0.0310(8) Uani 1 1 d . U . . .
 N4 N 0.3266(4) 0.7680(3) -0.1708(3) 0.0308(8) Uani 1 1 d . U . . .
 N2 N 0.2482(4) 0.5476(3) 0.4629(3) 0.0345(8) Uani 1 1 d . U . . .
 N5 N 0.5193(4) 0.4447(3) -0.3047(3) 0.0300(8) Uani 1 1 d . U . . .
 C47 C 0.7457(4) 0.2546(3) 0.2083(4) 0.0299(9) Uani 1 1 d . U . . .
 C27 C 0.2176(4) 0.0233(3) 0.3055(3) 0.0285(9) Uani 1 1 d . U . . .
 C92 C 0.4233(5) 0.6060(3) -0.1304(3) 0.0291(9) Uani 1 1 d . U . . .
 C94 C 0.3263(4) 0.8658(3) -0.1677(3) 0.0251(8) Uani 1 1 d . U . . .
 C69 C 0.4708(5) 0.7044(3) 0.1714(3) 0.0278(9) Uani 1 1 d . U . . .
 C72 C 0.6201(4) 0.8209(3) -0.0226(3) 0.0274(9) Uani 1 1 d . U . . .
 C40 C 0.5474(4) -0.0168(3) 0.1935(3) 0.0264(8) Uani 1 1 d . U . . .
 H40 H 0.471978 -0.053648 0.209327 0.032 Uiso 1 1 calc R . . . .
 C28 C 0.3033(4) 0.0823(3) 0.2145(3) 0.0255(8) Uani 1 1 d . U . . .
 C35 C 0.5361(4) 0.0786(3) 0.2015(3) 0.0257(8) Uani 1 1 d . U . . .
 C74 C 0.5940(5) 0.6746(3) 0.1259(3) 0.0312(9) Uani 1 1 d . U . . .
 H74 H 0.627545 0.614341 0.160717 0.037 Uiso 1 1 calc R . . . .
 C70 C 0.4228(5) 0.7929(3) 0.1182(3) 0.0281(9) Uani 1 1 d . U . . .
 H70 H 0.339148 0.814042 0.148216 0.034 Uiso 1 1 calc R . . . .
 C71 C 0.4957(5) 0.8502(3) 0.0222(3) 0.0306(9) Uani 1 1 d . U . . .
 H71 H 0.461346 0.909596 -0.013420 0.037 Uiso 1 1 calc R . . . .
 C23 C 0.2882(4) 0.0920(3) 0.1225(3) 0.0286(9) Uani 1 1 d . U . . .
 C99 C 0.4434(4) 0.9148(3) -0.1982(3) 0.0243(8) Uani 1 1 d . U . . .
 C46 C 0.3138(4) 0.2992(3) 0.1795(3) 0.0283(9) Uani 1 1 d . U . . .
 H46 H 0.234885 0.267965 0.192805 0.034 Uiso 1 1 calc R . . . .
 C6 C 0.9419(5) 0.2866(4) -0.4227(4) 0.0391(11) Uani 1 1 d . U . . .
 H6 H 0.895641 0.239906 -0.360060 0.047 Uiso 1 1 calc R . . . .
 C93 C 0.4363(4) 0.7095(3) -0.1667(3) 0.0247(8) Uani 1 1 d . U . . .
 C30 C 0.3583(4) 0.0937(3) 0.3532(3) 0.0276(9) Uani 1 1 d . U . . .
 C62 C 0.2065(5) 0.6284(4) 0.4039(3) 0.0306(9) Uani 1 1 d . U . . .
 C010 C 0.2502(4) 0.0315(3) 0.3912(4) 0.0293(9) Uani 1 1 d . U . . .
 C98 C 0.4424(5) 1.0107(3) -0.1933(3) 0.0281(9) Uani 1 1 d . U . . .
 H98 H 0.521692 1.044740 -0.214715 0.034 Uiso 1 1 calc R . . . .
 C8 C 0.7592(5) 0.4040(3) -0.4022(4) 0.0305(9) Uani 1 1 d . U . . .
 C41 C 0.4196(4) 0.2404(3) 0.1931(3) 0.0253(8) Uani 1 1 d . U . . .
 C78 C 0.8770(5) 1.0030(4) -0.3061(4) 0.0359(10) Uani 1 1 d . U . . .
 H78 H 0.934625 1.043432 -0.367645 0.043 Uiso 1 1 calc R . . . .
 C37 C 0.7672(4) 0.0874(3) 0.1517(3) 0.0268(8) Uani 1 1 d . U . . .
 C20 C 0.3681(5) 0.1606(3) 0.0220(3) 0.0275(9) Uani 1 1 d . U . . .
 C61 C 0.3916(5) 0.6446(3) 0.2740(3) 0.0280(9) Uani 1 1 d . U . . .
 C88 C 0.5563(4) 0.7525(3) -0.1956(3) 0.0243(8) Uani 1 1 d . U . . .
 C7 C 0.8886(5) 0.3785(4) -0.4591(4) 0.0306(9) Uani 1 1 d . U . . .
 C52 C 0.8622(4) 0.2057(4) 0.1834(3) 0.0310(9) Uani 1 1 d . U . . .
 C76 C 0.6820(4) 0.9026(3) -0.2150(3) 0.0246(8) Uani 1 1 d . U . . .
 C87 C 0.5712(4) 0.8655(3) -0.2367(3) 0.0245(8) Uani 1 1 d . U . . .
 C39 C 0.6670(5) -0.0586(3) 0.1629(4) 0.0306(9) Uani 1 1 d . U . . .
 H39 H 0.673420 -0.122708 0.155664 0.037 Uiso 1 1 calc R . . . .
 C42 C 0.5352(4) 0.2864(3) 0.1733(3) 0.0251(8) Uani 1 1 d . U . . .
 C19 C 0.4940(5) 0.1419(3) -0.0254(4) 0.0299(9) Uani 1 1 d . U . . .
 H19 H 0.533952 0.084043 0.007043 0.036 Uiso 1 1 calc R . . . .
 C16 C 0.5800(5) 0.3633(3) -0.2651(3) 0.0297(9) Uani 1 1 d . U . . .
 C36 C 0.6482(4) 0.1311(3) 0.1791(3) 0.0256(8) Uani 1 1 d . U . . .
 C48 C 0.7329(5) 0.3199(4) 0.2622(4) 0.0341(10) Uani 1 1 d . U . . .
 H48 H 0.653523 0.352292 0.281035 0.041 Uiso 1 1 calc R . . . .
 C60 C 0.3638(5) 0.5169(3) 0.4196(3) 0.0299(9) Uani 1 1 d . U . . .
 C100 C 0.2191(4) 0.7222(4) -0.1715(4) 0.0321(9) Uani 1 1 d . U . . .
 C80 C 0.8136(5) 0.9273(4) -0.1244(4) 0.0354(10) Uani 1 1 d . U . . .
 H80 H 0.830432 0.916283 -0.062543 0.042 Uiso 1 1 calc R . . . .
 C77 C 0.7693(4) 0.9599(3) -0.3061(3) 0.0288(9) Uani 1 1 d . U . . .
 C29 C 0.4074(4) 0.1268(3) 0.2361(3) 0.0253(8) Uani 1 1 d . U . . .
 C26 C 0.1198(5) -0.0306(4) 0.3058(4) 0.0380(11) Uani 1 1 d . U . . .
 H26 H 0.063410 -0.071335 0.367847 0.046 Uiso 1 1 calc R . . . .
 C21 C 0.3098(5) 0.2463(4) -0.0263(4) 0.0315(9) Uani 1 1 d . U . . .
 H21 H 0.222547 0.259737 0.004396 0.038 Uiso 1 1 calc R . . . .
 C73 C 0.6668(5) 0.7315(4) 0.0314(4) 0.0317(9) Uani 1 1 d . U . . .
 H73 H 0.750456 0.710187 0.001798 0.038 Uiso 1 1 calc R . . . .
 C95 C 0.2121(5) 0.9110(4) -0.1287(4) 0.0323(9) Uani 1 1 d . U . . .
 H95 H 0.132801 0.876169 -0.104176 0.039 Uiso 1 1 calc R . . . .
 C57 C 0.4894(6) 0.2474(4) 0.5991(4) 0.0450(12) Uani 1 1 d . U . . .
 H57 H 0.516668 0.186854 0.638887 0.054 Uiso 1 1 calc R . . . .
 C17 C 0.5068(5) 0.2928(3) -0.1665(3) 0.0283(9) Uani 1 1 d . U . . .
 C25 C 0.1060(5) -0.0241(4) 0.2147(4) 0.0410(11) Uani 1 1 d . U . . .
 H25 H 0.040311 -0.061550 0.213742 0.049 Uiso 1 1 calc R . . . .
 C96 C 0.2138(5) 1.0065(4) -0.1255(4) 0.0346(10) Uani 1 1 d . U . . .
 H96 H 0.135115 1.037271 -0.100581 0.041 Uiso 1 1 calc R . . . .
 C75 C 0.7033(4) 0.8844(3) -0.1228(3) 0.0275(9) Uani 1 1 d . U . . .
 C79 C 0.8983(5) 0.9854(4) -0.2145(4) 0.0383(11) Uani 1 1 d . U . . .
 H79 H 0.971969 1.013610 -0.213351 0.046 Uiso 1 1 calc R . . . .
 C90 C 0.6472(5) 0.5873(3) -0.1526(4) 0.0307(9) Uani 1 1 d . U . . .
 H90 H 0.720112 0.546360 -0.148830 0.037 Uiso 1 1 calc R . . . .
 C91 C 0.5274(5) 0.5445(3) -0.1238(4) 0.0320(9) Uani 1 1 d . U . . .
 H91 H 0.516983 0.474214 -0.100025 0.038 Uiso 1 1 calc R . . . .
 C24 C 0.1886(5) 0.0376(4) 0.1228(4) 0.0353(10) Uani 1 1 d . U . . .
 H24 H 0.176803 0.042561 0.060422 0.042 Uiso 1 1 calc R . . . .
 C86 C 0.6161(4) 0.9048(3) -0.3533(3) 0.0276(8) Uani 1 1 d . U . . .
 C59 C 0.5372(5) 0.3960(4) 0.4538(3) 0.0344(10) Uani 1 1 d . U . . .
 H59 H 0.597506 0.436978 0.394378 0.041 Uiso 1 1 calc R . . . .
 C89 C 0.6603(5) 0.6901(3) -0.1869(4) 0.0299(9) Uani 1 1 d . U . . .
 H89 H 0.742508 0.718645 -0.204948 0.036 Uiso 1 1 calc R . . . .
 C13 C 0.3984(7) 0.7623(4) -0.5352(5) 0.0482(13) Uani 1 1 d . U . . .
 H13 H 0.356078 0.818862 -0.567035 0.058 Uiso 1 1 calc R . . . .
 C2 C 1.0782(6) 0.4211(5) -0.6062(4) 0.0432(12) Uani 1 1 d . U . . .
 H2 H 1.124371 0.467340 -0.669223 0.052 Uiso 1 1 calc R . . . .
 C38 C 0.7778(4) -0.0056(3) 0.1427(3) 0.0300(9) Uani 1 1 d . U . . .
 H38 H 0.860009 -0.033987 0.122939 0.036 Uiso 1 1 calc R . . . .
 C81 C 0.7286(5) 0.9620(3) -0.3911(4) 0.0321(9) Uani 1 1 d . U . . .
 C85 C 0.5598(5) 0.8904(4) -0.4192(4) 0.0340(10) Uani 1 1 d . U . . .
 H85 H 0.484419 0.850596 -0.393972 0.041 Uiso 1 1 calc R . . . .
 C45 C 0.3211(5) 0.4026(4) 0.1468(4) 0.0349(10) Uani 1 1 d . U . . .
 H45 H 0.248155 0.441632 0.138107 0.042 Uiso 1 1 calc R . . . .
 C9 C 0.5866(5) 0.5046(3) -0.3957(3) 0.0290(9) Uani 1 1 d . U . . .
 C43 C 0.5435(5) 0.3917(3) 0.1386(4) 0.0309(9) Uani 1 1 d . U . . .
 H43 H 0.622621 0.423616 0.123459 0.037 Uiso 1 1 calc R . . . .
 C15 C 0.4015(5) 0.6214(4) -0.3897(4) 0.0384(11) Uani 1 1 d . U . . .
 H15 H 0.361214 0.581884 -0.321429 0.046 Uiso 1 1 calc R . . . .
 C32 C 0.3471(6) 0.0776(4) 0.5214(4) 0.0394(11) Uani 1 1 d . U . . .
 H32 H 0.379138 0.093283 0.566898 0.047 Uiso 1 1 calc R . . . .
 C33 C 0.2418(6) 0.0159(4) 0.5593(4) 0.0420(12) Uani 1 1 d . U . . .
 H33 H 0.201684 -0.010124 0.630530 0.050 Uiso 1 1 calc R . . . .
 C12 C 0.5183(6) 0.7368(4) -0.5879(4) 0.0439(12) Uani 1 1 d . U . . .
 H12 H 0.558514 0.776343 -0.656147 0.053 Uiso 1 1 calc R . . . .
 C3 C 1.1315(5) 0.3298(5) -0.5696(5) 0.0446(12) Uani 1 1 d . U . . .
 H3 H 1.214123 0.313269 -0.606830 0.053 Uiso 1 1 calc R . . . .
 C31 C 0.4077(5) 0.1177(4) 0.4173(4) 0.0321(9) Uani 1 1 d . U . . .
 H31 H 0.480751 0.160103 0.391254 0.039 Uiso 1 1 calc R . . . .
 C1 C 0.9582(5) 0.4458(4) -0.5519(4) 0.0366(10) Uani 1 1 d . U . . .
 H1 H 0.922906 0.508885 -0.577880 0.044 Uiso 1 1 calc R . . . .
 C67 C -0.1133(6) 0.7554(5) 0.4245(6) 0.0528(14) Uani 1 1 d . U . . .
 H67 H -0.157639 0.797921 0.380984 0.063 Uiso 1 1 calc R . . . .
 C54 C 0.4098(5) 0.4237(4) 0.4816(3) 0.0325(9) Uani 1 1 d . U . . .
 C10 C 0.5220(5) 0.5953(3) -0.4433(4) 0.0327(9) Uani 1 1 d . U . . .
 C34 C 0.1934(5) -0.0088(4) 0.4948(4) 0.0372(11) Uani 1 1 d . U . . .
 H34 H 0.121966 -0.052946 0.521465 0.045 Uiso 1 1 calc R . . . .
 C101 C 0.2113(5) 0.6181(4) -0.1339(4) 0.0375(10) Uani 1 1 d . U . . .
 C51 C 0.9650(5) 0.2228(4) 0.2108(4) 0.0413(11) Uani 1 1 d . U . . .
 H51 H 1.043698 0.189120 0.193684 0.050 Uiso 1 1 calc R . . . .
 C55 C 0.3217(6) 0.3627(4) 0.5686(4) 0.0435(12) Uani 1 1 d . U . . .
 H55 H 0.233940 0.381009 0.587621 0.052 Uiso 1 1 calc R . . . .
 C58 C 0.5766(6) 0.3081(4) 0.5131(4) 0.0402(11) Uani 1 1 d . U . . .
 H58 H 0.664235 0.289469 0.494344 0.048 Uiso 1 1 calc R . . . .
 C18 C 0.5640(5) 0.2056(4) -0.1192(4) 0.0300(9) Uani 1 1 d . U . . .
 H18 H 0.649911 0.190313 -0.151320 0.036 Uiso 1 1 calc R . . . .
 C84 C 0.6164(6) 0.9359(4) -0.5232(4) 0.0395(11) Uani 1 1 d . U . . .
 H84 H 0.579921 0.926689 -0.569574 0.047 Uiso 1 1 calc R . . . .
 C44 C 0.4373(5) 0.4478(3) 0.1270(4) 0.0357(10) Uani 1 1 d . U . . .
 H44 H 0.443287 0.518297 0.105116 0.043 Uiso 1 1 calc R . . . .
 C97 C 0.3282(5) 1.0579(3) -0.1580(4) 0.0332(10) Uani 1 1 d . U . . .
 H97 H 0.328986 1.123705 -0.156262 0.040 Uiso 1 1 calc R . . . .
 C14 C 0.3399(6) 0.7047(4) -0.4353(5) 0.0484(13) Uani 1 1 d . U . . .
 H14 H 0.257919 0.722415 -0.398201 0.058 Uiso 1 1 calc R . . . .
 C50 C 0.9521(5) 0.2888(5) 0.2629(5) 0.0438(12) Uani 1 1 d . U . . .
 H50 H 1.022169 0.301097 0.281420 0.053 Uiso 1 1 calc R . . . .
 C63 C 0.0757(5) 0.6628(4) 0.4470(4) 0.0378(10) Uani 1 1 d . U . . .
 C105 C 0.1258(5) 0.7740(4) -0.2120(5) 0.0420(12) Uani 1 1 d . U . . .
 H105 H 0.133161 0.844246 -0.242152 0.050 Uiso 1 1 calc R . . . .
 C4 C 1.0626(6) 0.2627(5) -0.4776(5) 0.0472(12) Uani 1 1 d . U . . .
 H4 H 1.098438 0.199799 -0.451939 0.057 Uiso 1 1 calc R . . . .
 C83 C 0.7262(6) 0.9946(4) -0.5592(4) 0.0452(13) Uani 1 1 d . U . . .
 H83 H 0.762485 1.025984 -0.630185 0.054 Uiso 1 1 calc R . . . .
 C56 C 0.3625(6) 0.2754(5) 0.6270(4) 0.0489(14) Uani 1 1 d . U . . .
 H56 H 0.302685 0.234355 0.686815 0.059 Uiso 1 1 calc R . . . .
 C82 C 0.7840(5) 1.0085(4) -0.4948(4) 0.0388(11) Uani 1 1 d . U . . .
 H82 H 0.859238 1.048621 -0.520465 0.047 Uiso 1 1 calc R . . . .
 C22 C 0.3805(5) 0.3117(4) -0.1198(4) 0.0331(10) Uani 1 1 d . U . . .
 H22 H 0.340997 0.370143 -0.151667 0.040 Uiso 1 1 calc R . . . .
 C68 C 0.0118(5) 0.7254(4) 0.3844(5) 0.0424(11) Uani 1 1 d . U . . .
 H68 H 0.053045 0.748474 0.313144 0.051 Uiso 1 1 calc R . . . .
 C11 C 0.5807(6) 0.6542(4) -0.5425(4) 0.0376(11) Uani 1 1 d . U . . .
 H11 H 0.663768 0.637893 -0.579230 0.045 Uiso 1 1 calc R . . . .
 C49 C 0.8355(5) 0.3378(4) 0.2886(4) 0.0427(12) Uani 1 1 d . U . . .
 H49 H 0.826836 0.383532 0.324307 0.051 Uiso 1 1 calc R . . . .
 C66 C -0.1722(6) 0.7221(6) 0.5292(6) 0.0612(16) Uani 1 1 d . U . . .
 H66 H -0.256970 0.742245 0.557604 0.073 Uiso 1 1 calc R . . . .
 C104 C 0.0210(6) 0.7248(5) -0.2092(6) 0.0566(16) Uani 1 1 d . U . . .
 H104 H -0.043629 0.761214 -0.235799 0.068 Uiso 1 1 calc R . . . .
 C102 C 0.1074(6) 0.5684(5) -0.1305(6) 0.0530(15) Uani 1 1 d . U . . .
 H102 H 0.102088 0.497920 -0.103037 0.064 Uiso 1 1 calc R . . . .
 C65 C -0.1084(7) 0.6612(7) 0.5899(6) 0.072(2) Uani 1 1 d . U . . .
 H65 H -0.149490 0.638840 0.661175 0.086 Uiso 1 1 calc R . . . .
 C106 C 0.0246(7) 0.6742(4) 0.0880(5) 0.0523(14) Uani 1 1 d . U . . .
 H106 H 0.034903 0.692981 0.014233 0.063 Uiso 1 1 calc R . . . .
 C103 C 0.0126(6) 0.6207(5) -0.1667(7) 0.0618(18) Uani 1 1 d . U . . .
 H103 H -0.059248 0.586455 -0.162925 0.074 Uiso 1 1 calc R . . . .
 C64 C 0.0174(7) 0.6299(7) 0.5506(5) 0.0615(18) Uani 1 1 d . U . . .
 H64 H 0.061160 0.586985 0.594391 0.074 Uiso 1 1 calc R . . . .
 C53 C 0.8962(6) 0.3086(4) -0.1668(5) 0.0540(14) Uani 1 1 d D U . . .
 H53 H 0.853038 0.324315 -0.220067 0.065 Uiso 0.75 1 calc R . P A 1
 H53A H 0.824268 0.289422 -0.184375 0.065 Uiso 0.25 1 calc R . P A 2
 Cl1A Cl 1.0014(9) 0.2143(7) -0.1490(7) 0.075(2) Uani 0.25 1 d D U P A 2
 Cl2A Cl 0.9709(9) 0.4232(5) -0.2576(6) 0.0640(19) Uani 0.25 1 d D U P A 2
 Cl0A Cl 0.8360(12) 0.3520(9) -0.0582(10) 0.069(3) Uani 0.25 1 d D U P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cl3 C106 1.740(7) . ?
 Cl6 C53 1.740(7) . ?
 Cl1 C106 1.750(7) . ?
 Cl2 C106 1.745(6) . ?
 Cl5 C53 1.769(6) . ?
 O1 C92 1.386(6) . ?
 O1 C101 1.375(7) . ?
 O2 C37 1.383(6) . ?
 O2 C52 1.376(6) . ?
 N7 C8 1.343(6) . ?
 N7 C16 1.345(6) . ?
 N009 C47 1.419(6) . ?
 N009 C42 1.403(6) . ?
 N009 C36 1.403(5) . ?
 N6 C8 1.340(6) . ?
 N6 C9 1.340(7) . ?
 N1 C62 1.340(6) . ?
 N1 C61 1.342(6) . ?
 Cl4 C53 1.713(8) . ?
 N3 C61 1.329(6) . ?
 N3 C60 1.344(6) . ?
 N4 C94 1.413(5) . ?
 N4 C93 1.405(6) . ?
 N4 C100 1.417(6) . ?
 N2 C62 1.333(6) . ?
 N2 C60 1.329(7) . ?
 N5 C16 1.334(6) . ?
 N5 C9 1.335(6) . ?
 C47 C52 1.397(6) . ?
 C47 C48 1.388(7) . ?
 C27 C28 1.403(6) . ?
 C27 C010 1.468(7) . ?
 C27 C26 1.386(7) . ?
 C92 C93 1.396(6) . ?
 C92 C91 1.381(7) . ?
 C94 C99 1.397(6) . ?
 C94 C95 1.394(6) . ?
 C69 C74 1.397(7) . ?
 C69 C70 1.401(6) . ?
 C69 C61 1.481(6) . ?
 C72 C71 1.403(7) . ?
 C72 C73 1.405(6) . ?
 C72 C75 1.490(6) . ?
 C40 H40 0.9500 . ?
 C40 C35 1.398(6) . ?
 C40 C39 1.390(6) . ?
 C28 C23 1.382(6) . ?
 C28 C29 1.535(6) . ?
 C35 C36 1.396(7) . ?
 C35 C29 1.521(6) . ?
 C74 H74 0.9500 . ?
 C74 C73 1.371(7) . ?
 C70 H70 0.9500 . ?
 C70 C71 1.387(7) . ?
 C71 H71 0.9500 . ?
 C23 C20 1.506(6) . ?
 C23 C24 1.407(7) . ?
 C99 C98 1.394(6) . ?
 C99 C87 1.532(6) . ?
 C46 H46 0.9500 . ?
 C46 C41 1.396(6) . ?
 C46 C45 1.391(7) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.389(7) . ?
 C6 C4 1.389(8) . ?
 C93 C88 1.388(6) . ?
 C30 C010 1.402(7) . ?
 C30 C29 1.546(6) . ?
 C30 C31 1.381(7) . ?
 C62 C63 1.480(7) . ?
 C010 C34 1.382(7) . ?
 C98 H98 0.9500 . ?
 C98 C97 1.395(7) . ?
 C8 C7 1.479(7) . ?
 C41 C42 1.392(7) . ?
 C41 C29 1.532(6) . ?
 C78 H78 0.9500 . ?
 C78 C77 1.392(7) . ?
 C78 C79 1.385(8) . ?
 C37 C36 1.389(6) . ?
 C37 C38 1.370(6) . ?
 C20 C19 1.379(7) . ?
 C20 C21 1.403(6) . ?
 C88 C87 1.525(6) . ?
 C88 C89 1.392(6) . ?
 C7 C1 1.399(7) . ?
 C52 C51 1.392(7) . ?
 C76 C87 1.544(6) . ?
 C76 C77 1.403(6) . ?
 C76 C75 1.391(6) . ?
 C87 C86 1.538(6) . ?
 C39 H39 0.9500 . ?
 C39 C38 1.397(7) . ?
 C42 C43 1.418(6) . ?
 C19 H19 0.9500 . ?
 C19 C18 1.389(7) . ?
 C16 C17 1.478(6) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.385(8) . ?
 C60 C54 1.487(6) . ?
 C100 C101 1.401(7) . ?
 C100 C105 1.383(8) . ?
 C80 H80 0.9500 . ?
 C80 C75 1.408(7) . ?
 C80 C79 1.387(7) . ?
 C77 C81 1.457(7) . ?
 C26 H26 0.9500 . ?
 C26 C25 1.375(8) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.397(7) . ?
 C73 H73 0.9500 . ?
 C95 H95 0.9500 . ?
 C95 C96 1.383(7) . ?
 C57 H57 0.9500 . ?
 C57 C58 1.382(8) . ?
 C57 C56 1.381(9) . ?
 C17 C18 1.405(6) . ?
 C17 C22 1.381(7) . ?
 C25 H25 0.9500 . ?
 C25 C24 1.411(7) . ?
 C96 H96 0.9500 . ?
 C96 C97 1.384(8) . ?
 C79 H79 0.9500 . ?
 C90 H90 0.9500 . ?
 C90 C91 1.386(7) . ?
 C90 C89 1.388(7) . ?
 C91 H91 0.9500 . ?
 C24 H24 0.9500 . ?
 C86 C81 1.400(7) . ?
 C86 C85 1.393(7) . ?
 C59 H59 0.9500 . ?
 C59 C54 1.384(7) . ?
 C59 C58 1.387(7) . ?
 C89 H89 0.9500 . ?
 C13 H13 0.9500 . ?
 C13 C12 1.380(10) . ?
 C13 C14 1.389(9) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.383(9) . ?
 C2 C1 1.384(8) . ?
 C38 H38 0.9500 . ?
 C81 C82 1.392(7) . ?
 C85 H85 0.9500 . ?
 C85 C84 1.395(7) . ?
 C45 H45 0.9500 . ?
 C45 C44 1.393(8) . ?
 C9 C10 1.485(6) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.375(7) . ?
 C15 H15 0.9500 . ?
 C15 C10 1.392(8) . ?
 C15 C14 1.387(7) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.373(9) . ?
 C32 C31 1.394(7) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.386(8) . ?
 C12 H12 0.9500 . ?
 C12 C11 1.384(7) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.388(9) . ?
 C31 H31 0.9500 . ?
 C1 H1 0.9500 . ?
 C67 H67 0.9500 . ?
 C67 C68 1.396(8) . ?
 C67 C66 1.393(11) . ?
 C54 C55 1.395(7) . ?
 C10 C11 1.387(7) . ?
 C34 H34 0.9500 . ?
 C101 C102 1.387(8) . ?
 C51 H51 0.9500 . ?
 C51 C50 1.377(8) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.383(8) . ?
 C58 H58 0.9500 . ?
 C18 H18 0.9500 . ?
 C84 H84 0.9500 . ?
 C84 C83 1.390(9) . ?
 C44 H44 0.9500 . ?
 C97 H97 0.9500 . ?
 C14 H14 0.9500 . ?
 C50 H50 0.9500 . ?
 C50 C49 1.400(8) . ?
 C63 C68 1.376(8) . ?
 C63 C64 1.378(8) . ?
 C105 H105 0.9500 . ?
 C105 C104 1.395(8) . ?
 C4 H4 0.9500 . ?
 C83 H83 0.9500 . ?
 C83 C82 1.381(8) . ?
 C56 H56 0.9500 . ?
 C82 H82 0.9500 . ?
 C22 H22 0.9500 . ?
 C68 H68 0.9500 . ?
 C11 H11 0.9500 . ?
 C49 H49 0.9500 . ?
 C66 H66 0.9500 . ?
 C66 C65 1.348(12) . ?
 C104 H104 0.9500 . ?
 C104 C103 1.404(10) . ?
 C102 H102 0.9500 . ?
 C102 C103 1.369(10) . ?
 C65 H65 0.9500 . ?
 C65 C64 1.408(10) . ?
 C106 H106 1.0000 . ?
 C103 H103 0.9500 . ?
 C64 H64 0.9500 . ?
 C53 H53 1.0000 . ?
 C53 H53A 1.0000 . ?
 C53 Cl1A 1.695(8) . ?
 C53 Cl2A 1.793(8) . ?
 C53 Cl0A 1.813(12) . ?

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
 C101 O1 C92 116.1(4) . . ?
 C52 O2 C37 114.7(3) . . ?
 C8 N7 C16 115.0(4) . . ?
 C42 N009 C47 125.3(4) . . ?
 C42 N009 C36 119.2(4) . . ?
 C36 N009 C47 115.2(4) . . ?
 C8 N6 C9 115.1(4) . . ?
 C62 N1 C61 115.0(4) . . ?
 C61 N3 C60 114.6(4) . . ?
 C94 N4 C100 123.8(4) . . ?
 C93 N4 C94 119.0(4) . . ?
 C93 N4 C100 117.1(4) . . ?
 C60 N2 C62 115.2(4) . . ?
 C16 N5 C9 115.5(4) . . ?
 C52 C47 N009 117.1(4) . . ?
 C48 C47 N009 123.5(4) . . ?
 C48 C47 C52 119.2(4) . . ?
 C28 C27 C010 109.2(4) . . ?
 C26 C27 C28 121.3(4) . . ?
 C26 C27 C010 129.5(4) . . ?
 O1 C92 C93 120.6(4) . . ?
 C91 C92 O1 117.6(4) . . ?
 C91 C92 C93 121.8(4) . . ?
 C99 C94 N4 119.0(4) . . ?
 C95 C94 N4 121.1(4) . . ?
 C95 C94 C99 119.8(4) . . ?
 C74 C69 C70 118.7(4) . . ?
 C74 C69 C61 121.3(4) . . ?
 C70 C69 C61 119.9(4) . . ?
 C71 C72 C73 118.3(4) . . ?
 C71 C72 C75 121.2(4) . . ?
 C73 C72 C75 120.5(4) . . ?
 C35 C40 H40 119.4 . . ?
 C39 C40 H40 119.4 . . ?
 C39 C40 C35 121.1(4) . . ?
 C27 C28 C29 110.2(4) . . ?
 C23 C28 C27 120.5(4) . . ?
 C23 C28 C29 129.3(4) . . ?
 C40 C35 C29 122.9(4) . . ?
 C36 C35 C40 118.5(4) . . ?
 C36 C35 C29 118.6(4) . . ?
 C69 C74 H74 119.7 . . ?
 C73 C74 C69 120.6(4) . . ?
 C73 C74 H74 119.7 . . ?
 C69 C70 H70 119.6 . . ?
 C71 C70 C69 120.8(4) . . ?
 C71 C70 H70 119.6 . . ?
 C72 C71 H71 119.9 . . ?
 C70 C71 C72 120.3(4) . . ?
 C70 C71 H71 119.9 . . ?
 C28 C23 C20 124.1(4) . . ?
 C28 C23 C24 118.1(4) . . ?
 C24 C23 C20 117.7(4) . . ?
 C94 C99 C87 121.3(4) . . ?
 C98 C99 C94 118.7(4) . . ?
 C98 C99 C87 120.1(4) . . ?
 C41 C46 H46 119.2 . . ?
 C45 C46 H46 119.2 . . ?
 C45 C46 C41 121.6(4) . . ?
 C7 C6 H6 119.9 . . ?
 C7 C6 C4 120.3(5) . . ?
 C4 C6 H6 119.9 . . ?
 C92 C93 N4 119.0(4) . . ?
 C88 C93 N4 121.3(4) . . ?
 C88 C93 C92 119.6(4) . . ?
 C010 C30 C29 110.3(4) . . ?
 C31 C30 C010 121.3(4) . . ?
 C31 C30 C29 128.4(4) . . ?
 N1 C62 C63 118.0(4) . . ?
 N2 C62 N1 124.7(5) . . ?
 N2 C62 C63 117.3(4) . . ?
 C30 C010 C27 108.7(4) . . ?
 C34 C010 C27 131.7(5) . . ?
 C34 C010 C30 119.6(5) . . ?
 C99 C98 H98 119.1 . . ?
 C99 C98 C97 121.8(4) . . ?
 C97 C98 H98 119.1 . . ?
 N7 C8 C7 117.9(4) . . ?
 N6 C8 N7 124.7(4) . . ?
 N6 C8 C7 117.4(4) . . ?
 C46 C41 C29 120.8(4) . . ?
 C42 C41 C46 119.1(4) . . ?
 C42 C41 C29 119.9(4) . . ?
 C77 C78 H78 120.7 . . ?
 C79 C78 H78 120.7 . . ?
 C79 C78 C77 118.5(4) . . ?
 O2 C37 C36 119.5(4) . . ?
 C38 C37 O2 119.2(4) . . ?
 C38 C37 C36 121.3(4) . . ?
 C19 C20 C23 123.1(4) . . ?
 C19 C20 C21 118.8(4) . . ?
 C21 C20 C23 118.0(4) . . ?
 N1 C61 C69 115.7(4) . . ?
 N3 C61 N1 125.0(4) . . ?
 N3 C61 C69 119.2(4) . . ?
 C93 C88 C87 119.7(4) . . ?
 C93 C88 C89 118.3(4) . . ?
 C89 C88 C87 121.9(4) . . ?
 C6 C7 C8 120.7(4) . . ?
 C6 C7 C1 118.8(5) . . ?
 C1 C7 C8 120.5(4) . . ?
 O2 C52 C47 120.7(4) . . ?
 O2 C52 C51 118.6(4) . . ?
 C51 C52 C47 120.7(5) . . ?
 C77 C76 C87 110.1(4) . . ?
 C75 C76 C87 129.1(4) . . ?
 C75 C76 C77 120.8(4) . . ?
 C99 C87 C76 112.2(3) . . ?
 C99 C87 C86 108.3(3) . . ?
 C88 C87 C99 110.6(3) . . ?
 C88 C87 C76 112.8(3) . . ?
 C88 C87 C86 111.9(3) . . ?
 C86 C87 C76 100.7(3) . . ?
 C40 C39 H39 120.3 . . ?
 C40 C39 C38 119.4(4) . . ?
 C38 C39 H39 120.3 . . ?
 N009 C42 C43 121.0(4) . . ?
 C41 C42 N009 119.5(4) . . ?
 C41 C42 C43 119.5(4) . . ?
 C20 C19 H19 119.2 . . ?
 C20 C19 C18 121.6(4) . . ?
 C18 C19 H19 119.2 . . ?
 N7 C16 C17 118.1(4) . . ?
 N5 C16 N7 124.6(4) . . ?
 N5 C16 C17 117.2(4) . . ?
 C35 C36 N009 121.1(4) . . ?
 C37 C36 N009 118.9(4) . . ?
 C37 C36 C35 120.0(4) . . ?
 C47 C48 H48 119.9 . . ?
 C49 C48 C47 120.1(5) . . ?
 C49 C48 H48 119.9 . . ?
 N3 C60 C54 118.3(4) . . ?
 N2 C60 N3 125.3(4) . . ?
 N2 C60 C54 116.4(4) . . ?
 C101 C100 N4 117.7(4) . . ?
 C105 C100 N4 123.7(5) . . ?
 C105 C100 C101 118.5(5) . . ?
 C75 C80 H80 119.3 . . ?
 C79 C80 H80 119.3 . . ?
 C79 C80 C75 121.4(5) . . ?
 C78 C77 C76 120.9(4) . . ?
 C78 C77 C81 129.6(4) . . ?
 C76 C77 C81 109.5(4) . . ?
 C28 C29 C30 101.2(3) . . ?
 C35 C29 C28 110.4(3) . . ?
 C35 C29 C30 109.4(3) . . ?
 C35 C29 C41 110.8(4) . . ?
 C41 C29 C28 115.1(4) . . ?
 C41 C29 C30 109.5(3) . . ?
 C27 C26 H26 120.6 . . ?
 C25 C26 C27 118.8(4) . . ?
 C25 C26 H26 120.6 . . ?
 C20 C21 H21 120.1 . . ?
 C22 C21 C20 119.8(4) . . ?
 C22 C21 H21 120.1 . . ?
 C72 C73 H73 119.4 . . ?
 C74 C73 C72 121.3(4) . . ?
 C74 C73 H73 119.4 . . ?
 C94 C95 H95 119.9 . . ?
 C96 C95 C94 120.3(5) . . ?
 C96 C95 H95 119.9 . . ?
 C58 C57 H57 120.2 . . ?
 C56 C57 H57 120.2 . . ?
 C56 C57 C58 119.6(5) . . ?
 C18 C17 C16 120.8(4) . . ?
 C22 C17 C16 120.1(4) . . ?
 C22 C17 C18 119.1(4) . . ?
 C26 C25 H25 119.7 . . ?
 C26 C25 C24 120.5(5) . . ?
 C24 C25 H25 119.7 . . ?
 C95 C96 H96 119.5 . . ?
 C95 C96 C97 121.1(5) . . ?
 C97 C96 H96 119.5 . . ?
 C76 C75 C72 125.1(4) . . ?
 C76 C75 C80 117.5(4) . . ?
 C80 C75 C72 117.4(4) . . ?
 C78 C79 C80 120.9(4) . . ?
 C78 C79 H79 119.6 . . ?
 C80 C79 H79 119.6 . . ?
 C91 C90 H90 120.1 . . ?
 C91 C90 C89 119.8(4) . . ?
 C89 C90 H90 120.1 . . ?
 C92 C91 C90 118.7(4) . . ?
 C92 C91 H91 120.7 . . ?
 C90 C91 H91 120.7 . . ?
 C23 C24 C25 120.6(5) . . ?
 C23 C24 H24 119.7 . . ?
 C25 C24 H24 119.7 . . ?
 C81 C86 C87 111.0(4) . . ?
 C85 C86 C87 128.6(4) . . ?
 C85 C86 C81 120.5(4) . . ?
 C54 C59 H59 120.1 . . ?
 C54 C59 C58 119.8(5) . . ?
 C58 C59 H59 120.1 . . ?
 C88 C89 H89 119.1 . . ?
 C90 C89 C88 121.8(4) . . ?
 C90 C89 H89 119.1 . . ?
 C12 C13 H13 120.2 . . ?
 C12 C13 C14 119.6(5) . . ?
 C14 C13 H13 120.2 . . ?
 C3 C2 H2 119.6 . . ?
 C3 C2 C1 120.7(5) . . ?
 C1 C2 H2 119.6 . . ?
 C37 C38 C39 119.7(4) . . ?
 C37 C38 H38 120.2 . . ?
 C39 C38 H38 120.2 . . ?
 C86 C81 C77 108.6(4) . . ?
 C82 C81 C77 130.4(5) . . ?
 C82 C81 C86 121.0(5) . . ?
 C86 C85 H85 120.8 . . ?
 C86 C85 C84 118.5(5) . . ?
 C84 C85 H85 120.8 . . ?
 C46 C45 H45 120.6 . . ?
 C46 C45 C44 118.8(4) . . ?
 C44 C45 H45 120.6 . . ?
 N6 C9 C10 117.7(4) . . ?
 N5 C9 N6 124.9(4) . . ?
 N5 C9 C10 117.3(4) . . ?
 C42 C43 H43 119.9 . . ?
 C44 C43 C42 120.1(4) . . ?
 C44 C43 H43 119.9 . . ?
 C10 C15 H15 119.8 . . ?
 C14 C15 H15 119.8 . . ?
 C14 C15 C10 120.4(5) . . ?
 C33 C32 H32 119.4 . . ?
 C33 C32 C31 121.2(5) . . ?
 C31 C32 H32 119.4 . . ?
 C32 C33 H33 119.6 . . ?
 C32 C33 C34 120.7(5) . . ?
 C34 C33 H33 119.6 . . ?
 C13 C12 H12 119.6 . . ?
 C13 C12 C11 120.7(5) . . ?
 C11 C12 H12 119.6 . . ?
 C2 C3 H3 120.5 . . ?
 C2 C3 C4 119.0(5) . . ?
 C4 C3 H3 120.5 . . ?
 C30 C31 C32 117.9(5) . . ?
 C30 C31 H31 121.0 . . ?
 C32 C31 H31 121.0 . . ?
 C7 C1 H1 119.8 . . ?
 C2 C1 C7 120.4(5) . . ?
 C2 C1 H1 119.8 . . ?
 C68 C67 H67 120.4 . . ?
 C66 C67 H67 120.4 . . ?
 C66 C67 C68 119.1(6) . . ?
 C59 C54 C60 121.3(4) . . ?
 C59 C54 C55 119.8(5) . . ?
 C55 C54 C60 118.9(5) . . ?
 C15 C10 C9 120.5(4) . . ?
 C11 C10 C9 120.1(5) . . ?
 C11 C10 C15 119.4(5) . . ?
 C010 C34 C33 119.3(5) . . ?
 C010 C34 H34 120.4 . . ?
 C33 C34 H34 120.4 . . ?
 O1 C101 C100 121.8(4) . . ?
 O1 C101 C102 117.5(5) . . ?
 C102 C101 C100 120.7(5) . . ?
 C52 C51 H51 120.1 . . ?
 C50 C51 C52 119.7(5) . . ?
 C50 C51 H51 120.1 . . ?
 C54 C55 H55 120.1 . . ?
 C56 C55 C54 119.8(5) . . ?
 C56 C55 H55 120.1 . . ?
 C57 C58 C59 120.5(5) . . ?
 C57 C58 H58 119.7 . . ?
 C59 C58 H58 119.7 . . ?
 C19 C18 C17 119.6(4) . . ?
 C19 C18 H18 120.2 . . ?
 C17 C18 H18 120.2 . . ?
 C85 C84 H84 119.9 . . ?
 C83 C84 C85 120.2(5) . . ?
 C83 C84 H84 119.9 . . ?
 C45 C44 H44 119.6 . . ?
 C43 C44 C45 120.9(4) . . ?
 C43 C44 H44 119.6 . . ?
 C98 C97 H97 120.9 . . ?
 C96 C97 C98 118.3(4) . . ?
 C96 C97 H97 120.9 . . ?
 C13 C14 H14 120.1 . . ?
 C15 C14 C13 119.9(6) . . ?
 C15 C14 H14 120.1 . . ?
 C51 C50 H50 120.0 . . ?
 C51 C50 C49 119.9(5) . . ?
 C49 C50 H50 120.0 . . ?
 C68 C63 C62 120.4(5) . . ?
 C68 C63 C64 120.2(5) . . ?
 C64 C63 C62 119.3(5) . . ?
 C100 C105 H105 119.4 . . ?
 C100 C105 C104 121.1(5) . . ?
 C104 C105 H105 119.4 . . ?
 C6 C4 H4 119.6 . . ?
 C3 C4 C6 120.7(5) . . ?
 C3 C4 H4 119.6 . . ?
 C84 C83 H83 119.0 . . ?
 C82 C83 C84 122.0(5) . . ?
 C82 C83 H83 119.0 . . ?
 C57 C56 C55 120.5(5) . . ?
 C57 C56 H56 119.8 . . ?
 C55 C56 H56 119.8 . . ?
 C81 C82 H82 121.1 . . ?
 C83 C82 C81 117.9(5) . . ?
 C83 C82 H82 121.1 . . ?
 C21 C22 H22 119.5 . . ?
 C17 C22 C21 121.1(4) . . ?
 C17 C22 H22 119.5 . . ?
 C67 C68 H68 119.7 . . ?
 C63 C68 C67 120.6(6) . . ?
 C63 C68 H68 119.7 . . ?
 C12 C11 C10 120.0(5) . . ?
 C12 C11 H11 120.0 . . ?
 C10 C11 H11 120.0 . . ?
 C48 C49 C50 120.3(5) . . ?
 C48 C49 H49 119.9 . . ?
 C50 C49 H49 119.9 . . ?
 C67 C66 H66 120.1 . . ?
 C65 C66 C67 119.8(6) . . ?
 C65 C66 H66 120.1 . . ?
 C105 C104 H104 120.5 . . ?
 C105 C104 C103 119.0(6) . . ?
 C103 C104 H104 120.5 . . ?
 C101 C102 H102 119.9 . . ?
 C103 C102 C101 120.2(6) . . ?
 C103 C102 H102 119.9 . . ?
 C66 C65 H65 119.1 . . ?
 C66 C65 C64 121.7(7) . . ?
 C64 C65 H65 119.1 . . ?
 Cl3 C106 Cl1 110.7(4) . . ?
 Cl3 C106 Cl2 110.9(4) . . ?
 Cl3 C106 H106 107.9 . . ?
 Cl1 C106 H106 107.9 . . ?
 Cl2 C106 Cl1 111.4(4) . . ?
 Cl2 C106 H106 107.9 . . ?
 C104 C103 H103 119.9 . . ?
 C102 C103 C104 120.2(5) . . ?
 C102 C103 H103 119.9 . . ?
 C63 C64 C65 118.5(7) . . ?
 C63 C64 H64 120.8 . . ?
 C65 C64 H64 120.8 . . ?
 Cl6 C53 Cl5 105.1(4) . . ?
 Cl6 C53 H53 107.6 . . ?
 Cl5 C53 H53 107.6 . . ?
 Cl4 C53 Cl6 116.1(4) . . ?
 Cl4 C53 Cl5 112.5(5) . . ?
 Cl4 C53 H53 107.6 . . ?
 Cl1A C53 H53A 111.3 . . ?
 Cl1A C53 Cl2A 113.3(6) . . ?
 Cl1A C53 Cl0A 111.8(7) . . ?
 Cl2A C53 H53A 111.3 . . ?
 Cl2A C53 Cl0A 97.1(6) . . ?
 Cl0A C53 H53A 111.3 . . ?


_olex2_submission_special_instructions  'No special instructions were received'
