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#$Date: 2023-09-05 22:53:05 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/93/1569354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569354
loop_
_publ_author_name
'Xie, Meiling'
'Shi, Yanan'
'Zhu, Lingyun'
'Zhang, Jianqi'
'Cheng, Qian'
'Zhang, Hao'
'Yan, Yangjun'
'Zhu, Mingquan'
'Zhou, Huiqiong'
'Lu, Kun'
'Wei, Zhixiang'
_publ_section_title
;
 Selective halogenation of central and end-units of nonfullerene acceptors
 enables enhanced molecular packing and photovoltaic performance
;
_journal_issue                   8
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              3543
_journal_page_last               3551
_journal_paper_doi               10.1039/D3EE01333B
_journal_volume                  16
_journal_year                    2023
_chemical_formula_sum            'C104 H110 F6 N8 O2 S4'
_chemical_formula_weight         1865.60
_chemical_name_systematic        Qx-m-4F
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-04-01 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.837(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3943(8)
_cell_length_b                   14.1219(4)
_cell_length_c                   29.0635(8)
_cell_measurement_reflns_used    19762
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.0430
_cell_measurement_theta_min      1.4450
_cell_volume                     9721.6(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56676
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.443
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1209
_refine_ls_number_reflns         19888
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0817P)²+17.4118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14395
_reflns_number_total             19888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ee01333b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1569354--1569355.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1569354
_shelx_shelxl_version_number     2014/7
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.531
_oxdiff_exptl_absorpt_empirical_full_max 1.942
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
Cl1 Cl 0.59474(9) 0.49980(18) 0.78277(6) 0.1351(7) Uani 1 1 d . . . . .
Cl2 Cl 0.60390(9) 0.39612(15) 0.69994(7) 0.1215(6) Uani 1 1 d . . . . .
Cl3 Cl 0.49505(8) 0.4543(2) 0.71159(7) 0.1427(8) Uani 1 1 d . . . . .
C105 C 0.5662(2) 0.4806(4) 0.72222(19) 0.0909(17) Uani 1 1 d . . . . .
H105 H 0.5697 0.5414 0.7055 0.109 Uiso 1 1 calc R U . . .
S1 S 0.69874(4) 1.07915(6) 0.38099(3) 0.0412(2) Uani 1 1 d . . . . .
S2 S 0.70271(4) 0.78698(6) 0.41237(3) 0.0400(2) Uani 1 1 d . . . . .
F1A F 0.6597(4) 1.4475(6) 0.3860(4) 0.126(3) Uani 0.675(12) 1 d D U P A 1
F1B F 0.6422(8) 1.4852(13) 0.3599(7) 0.126(3) Uani 0.325(12) 1 d D . P A 2
F2 F 0.68875(14) 0.29108(17) 0.53442(9) 0.0804(8) Uani 1 1 d . . . . .
F3 F 0.64938(12) 0.34059(17) 0.60872(9) 0.0720(7) Uani 1 1 d . . . . .
O1 O 0.70425(14) 0.62509(18) 0.45519(9) 0.0613(8) Uani 1 1 d . . . . .
N1 N 0.73518(12) 1.20782(19) 0.29375(9) 0.0387(6) Uani 1 1 d . . . . .
N2 N 0.73159(11) 0.87571(17) 0.30199(8) 0.0334(6) Uani 1 1 d . . . . .
N3 N 0.61934(18) 0.6552(3) 0.66846(12) 0.0728(11) Uani 1 1 d . . . . .
N4 N 0.6539(2) 0.9115(3) 0.60425(14) 0.0835(14) Uani 1 1 d . . . . .
C1A C 0.7386(4) 1.3765(4) 0.3009(2) 0.0444(8) Uani 0.675(12) 1 d DG . P A 1
C2A C 0.7747(4) 1.4535(6) 0.3036(3) 0.0428(16) Uani 0.675(12) 1 d G . P A 1
H2A H 0.8015 1.4551 0.2846 0.051 Uiso 0.675(12) 1 calc R U P A 1
C3A C 0.7718(4) 1.5280(5) 0.3342(3) 0.0579(19) Uani 0.675(12) 1 d G . P A 1
H3A H 0.7965 1.5807 0.3360 0.069 Uiso 0.675(12) 1 calc R U P A 1
C4A C 0.7326(5) 1.5256(5) 0.3619(3) 0.0754(18) Uani 0.675(12) 1 d G . P A 1
H4A H 0.7306 1.5766 0.3828 0.090 Uiso 0.675(12) 1 calc R U P A 1
C5A C 0.6965(4) 1.4487(6) 0.3592(3) 0.071(2) Uani 0.675(12) 1 d DG . P A 1
C6A C 0.6994(4) 1.3741(5) 0.3286(3) 0.055(2) Uani 0.675(12) 1 d G . P A 1
H6A H 0.6747 1.3215 0.3268 0.066 Uiso 0.675(12) 1 calc R U P A 1
C1B C 0.7383(9) 1.3754(10) 0.3003(5) 0.0444(8) Uani 0.325(12) 1 d DG . P A 2
C2B C 0.7840(7) 1.4369(14) 0.3122(7) 0.0428(16) Uani 0.325(12) 1 d G . P A 2
H2B H 0.8172 1.4248 0.3015 0.051 Uiso 0.325(12) 1 calc R U P A 2
C3B C 0.7812(8) 1.5162(13) 0.3399(8) 0.0579(19) Uani 0.325(12) 1 d G . P A 2
H3B H 0.8124 1.5583 0.3480 0.069 Uiso 0.325(12) 1 calc R U P A 2
C4B C 0.7327(10) 1.5340(10) 0.3556(6) 0.0754(18) Uani 0.325(12) 1 d G . P A 2
H4B H 0.7307 1.5882 0.3745 0.090 Uiso 0.325(12) 1 calc R U P A 2
C5B C 0.6870(8) 1.4725(12) 0.3437(6) 0.071(2) Uani 0.325(12) 1 d DG . P A 2
C6B C 0.6898(8) 1.3932(11) 0.3160(6) 0.055(2) Uani 0.325(12) 1 d G . P A 2
H6B H 0.6586 1.3512 0.3078 0.066 Uiso 0.325(12) 1 calc R U P A 2
C7 C 0.74321(15) 1.2891(2) 0.27288(10) 0.0392(7) Uani 1 1 d D . . . .
C8 C 0.74179(14) 1.1263(2) 0.27157(10) 0.0363(7) Uani 1 1 d . . . . .
C9 C 0.73361(14) 1.0372(2) 0.29231(11) 0.0353(7) Uani 1 1 d . . . . .
C10 C 0.74133(13) 0.9480(2) 0.27193(10) 0.0322(6) Uani 1 1 d . . . . .
C11 C 0.71746(14) 0.9205(2) 0.34037(10) 0.0357(7) Uani 1 1 d . . . . .
C12 C 0.71760(14) 1.0180(2) 0.33521(10) 0.0352(7) Uani 1 1 d . . . . .
C13 C 0.70452(15) 0.8918(2) 0.38322(11) 0.0393(7) Uani 1 1 d . . . . .
C14 C 0.69338(15) 0.9702(2) 0.40912(11) 0.0403(8) Uani 1 1 d . . . . .
C15 C 0.68194(16) 0.9457(2) 0.45278(11) 0.0425(8) Uani 1 1 d D . . . .
C16 C 0.68461(15) 0.8474(2) 0.46006(11) 0.0411(8) Uani 1 1 d . . . . .
C17 C 0.67389(15) 0.8044(2) 0.50139(11) 0.0418(8) Uani 1 1 d . . . . .
H17 H 0.6651 0.8488 0.5231 0.050 Uiso 1 1 calc R U . . .
C18 C 0.67363(15) 0.7123(2) 0.51647(11) 0.0424(8) Uani 1 1 d . . . . .
C19 C 0.68771(17) 0.6274(3) 0.49165(11) 0.0463(8) Uani 1 1 d . . . . .
C20 C 0.67935(16) 0.5435(3) 0.51914(12) 0.0465(8) Uani 1 1 d . . . . .
C21 C 0.68972(19) 0.4499(3) 0.50957(13) 0.0547(10) Uani 1 1 d . . . . .
H21 H 0.7032 0.4326 0.4827 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6795(2) 0.3836(3) 0.54092(14) 0.0591(10) Uani 1 1 d . . . . .
C23 C 0.65953(18) 0.4099(3) 0.58021(13) 0.0548(10) Uani 1 1 d . . . . .
C24 C 0.65002(17) 0.5028(3) 0.59029(13) 0.0490(9) Uani 1 1 d . . . . .
H24 H 0.6368 0.5195 0.6174 0.059 Uiso 1 1 calc R U . . .
C25 C 0.66074(15) 0.5717(3) 0.55872(11) 0.0439(8) Uani 1 1 d . . . . .
C26 C 0.65870(15) 0.6778(2) 0.55954(11) 0.0430(8) Uani 1 1 d . . . . .
C27 C 0.64687(17) 0.7290(3) 0.59579(12) 0.0496(9) Uani 1 1 d . . . . .
C28 C 0.63175(18) 0.6869(3) 0.63601(13) 0.0557(10) Uani 1 1 d . . . . .
C29 C 0.6507(2) 0.8306(3) 0.59950(13) 0.0610(11) Uani 1 1 d . . . . .
C30 C 0.71185(14) 0.7782(2) 0.28998(11) 0.0364(7) Uani 1 1 d . . . . .
H30A H 0.7047 0.7476 0.3186 0.044 Uiso 1 1 calc R U . . .
H30B H 0.7422 0.7422 0.2805 0.044 Uiso 1 1 calc R U . . .
C31 C 0.65803(14) 0.7722(2) 0.24992(11) 0.0397(7) Uani 1 1 d D . . . .
H31 H 0.6687 0.7915 0.2201 0.048 Uiso 0.516(6) 1 calc R U P B 1
H31A H 0.6675 0.7969 0.2205 0.048 Uiso 0.484(6) 1 calc R U P B 2
C32A C 0.612(2) 0.842(3) 0.2570(17) 0.046(2) Uani 0.516(6) 1 d D U P B 1
H32A H 0.6288 0.9061 0.2611 0.055 Uiso 0.516(6) 1 calc R U P B 1
H32B H 0.5814 0.8420 0.2279 0.055 Uiso 0.516(6) 1 calc R U P B 1
C32B C 0.643(2) 0.6666(13) 0.2415(19) 0.045(3) Uani 0.484(6) 1 d D . P B 2
H32C H 0.6764 0.6324 0.2367 0.054 Uiso 0.484(6) 1 calc R U P B 2
H32D H 0.6337 0.6407 0.2705 0.054 Uiso 0.484(6) 1 calc R U P B 2
C33A C 0.5876(10) 0.8193(17) 0.2992(10) 0.050(3) Uani 0.516(6) 1 d D . P B 1
H33A H 0.6182 0.8045 0.3274 0.060 Uiso 0.516(6) 1 calc R U P B 1
H33B H 0.5621 0.7640 0.2921 0.060 Uiso 0.516(6) 1 calc R U P B 1
C33B C 0.5935(15) 0.647(2) 0.1996(15) 0.051(3) Uani 0.484(6) 1 d D U P B 2
H33C H 0.5608 0.6843 0.2036 0.061 Uiso 0.484(6) 1 calc R U P B 2
H33D H 0.6037 0.6694 0.1705 0.061 Uiso 0.484(6) 1 calc R U P B 2
C34A C 0.5548(12) 0.9072(15) 0.3085(9) 0.075(4) Uani 0.516(6) 1 d D . P B 1
H34A H 0.5811 0.9616 0.3150 0.090 Uiso 0.516(6) 1 calc R U P B 1
H34B H 0.5256 0.9219 0.2794 0.090 Uiso 0.516(6) 1 calc R U P B 1
C34B C 0.575(2) 0.544(2) 0.1921(18) 0.071(4) Uani 0.484(6) 1 d D . P B 2
H34C H 0.6077 0.5056 0.1880 0.085 Uiso 0.484(6) 1 calc R U P B 2
H34D H 0.5642 0.5208 0.2207 0.085 Uiso 0.484(6) 1 calc R U P B 2
C35A C 0.5268(7) 0.8977(11) 0.3488(6) 0.097(4) Uani 0.516(6) 1 d D . P B 1
H35A H 0.4999 0.8449 0.3426 0.145 Uiso 0.516(6) 1 calc R U P B 1
H35B H 0.5066 0.9564 0.3521 0.145 Uiso 0.516(6) 1 calc R U P B 1
H35C H 0.5554 0.8855 0.3782 0.145 Uiso 0.516(6) 1 calc R U P B 1
C35B C 0.5264(18) 0.530(2) 0.1494(17) 0.134(2) Uani 0.484(6) 1 d D . P B 2
H35D H 0.4917 0.5551 0.1563 0.201 Uiso 0.484(6) 1 calc R U P B 2
H35E H 0.5217 0.4626 0.1420 0.201 Uiso 0.484(6) 1 calc R U P B 2
H35F H 0.5341 0.5641 0.1222 0.201 Uiso 0.484(6) 1 calc R U P B 2
C36A C 0.6381(18) 0.6689(12) 0.2431(18) 0.045(3) Uani 0.516(6) 1 d D U P B 1
H36A H 0.6693 0.6291 0.2375 0.054 Uiso 0.516(6) 1 calc R U P B 1
H36B H 0.6287 0.6463 0.2726 0.054 Uiso 0.516(6) 1 calc R U P B 1
C36B C 0.610(2) 0.834(3) 0.2595(18) 0.046(2) Uani 0.484(6) 1 d D . P B 2
H36C H 0.6257 0.8974 0.2694 0.055 Uiso 0.484(6) 1 calc R U P B 2
H36D H 0.5815 0.8422 0.2291 0.055 Uiso 0.484(6) 1 calc R U P B 2
C37A C 0.5864(14) 0.656(2) 0.2017(15) 0.051(3) Uani 0.516(6) 1 d D . P B 1
H37A H 0.5525 0.6811 0.2108 0.061 Uiso 0.516(6) 1 calc R U P B 1
H37B H 0.5917 0.6936 0.1742 0.061 Uiso 0.516(6) 1 calc R U P B 1
C37B C 0.5788(11) 0.8012(19) 0.2958(11) 0.050(3) Uani 0.484(6) 1 d D . P B 2
H37C H 0.6064 0.7708 0.3223 0.060 Uiso 0.484(6) 1 calc R U P B 2
H37D H 0.5512 0.7521 0.2811 0.060 Uiso 0.484(6) 1 calc R U P B 2
C38A C 0.5774(18) 0.553(2) 0.1877(17) 0.071(4) Uani 0.516(6) 1 d D . P B 1
H38A H 0.6094 0.5306 0.1751 0.085 Uiso 0.516(6) 1 calc R U P B 1
H38B H 0.5768 0.5148 0.2162 0.085 Uiso 0.516(6) 1 calc R U P B 1
C38B C 0.5472(13) 0.8786(16) 0.3166(10) 0.075(4) Uani 0.484(6) 1 d D . P B 2
H38C H 0.5747 0.9278 0.3315 0.090 Uiso 0.484(6) 1 calc R U P B 2
H38D H 0.5193 0.9088 0.2903 0.090 Uiso 0.484(6) 1 calc R U P B 2
C39A C 0.5231(17) 0.5364(18) 0.1508(17) 0.134(2) Uani 0.516(6) 1 d D . P B 1
H39A H 0.4922 0.5701 0.1607 0.161 Uiso 0.516(6) 1 calc R U P B 1
H39B H 0.5268 0.5646 0.1205 0.161 Uiso 0.516(6) 1 calc R U P B 1
C39B C 0.5176(8) 0.8435(11) 0.3522(7) 0.097(4) Uani 0.484(6) 1 d D U P B 2
H39C H 0.5460 0.8267 0.3815 0.116 Uiso 0.484(6) 1 calc R U P B 2
H39D H 0.4967 0.7851 0.3400 0.116 Uiso 0.484(6) 1 calc R U P B 2
C40A C 0.5070(6) 0.4358(11) 0.1425(5) 0.134(2) Uani 0.516(6) 1 d D U P B 1
H40A H 0.4659 0.4285 0.1296 0.161 Uiso 0.516(6) 1 calc R U P B 1
H40B H 0.5188 0.3980 0.1719 0.161 Uiso 0.516(6) 1 calc R U P B 1
C40B C 0.4749(6) 0.9173(10) 0.3650(6) 0.134(2) Uani 0.484(6) 1 d D . P B 2
H40C H 0.4368 0.9108 0.3436 0.161 Uiso 0.484(6) 1 calc R U P B 2
H40D H 0.4720 0.9096 0.3982 0.161 Uiso 0.484(6) 1 calc R U P B 2
C41A C 0.5401(6) 0.4083(11) 0.1062(5) 0.134(2) Uani 0.516(6) 1 d D U P B 1
H41A H 0.5801 0.4242 0.1186 0.201 Uiso 0.516(6) 1 calc R U P B 1
H41B H 0.5253 0.4430 0.0767 0.201 Uiso 0.516(6) 1 calc R U P B 1
H41C H 0.5364 0.3401 0.1001 0.201 Uiso 0.516(6) 1 calc R U P B 1
C41B C 0.4995(7) 1.0053(10) 0.3583(6) 0.134(2) Uani 0.484(6) 1 d D . P B 2
H41D H 0.5218 1.0287 0.3889 0.201 Uiso 0.484(6) 1 calc R U P B 2
H41E H 0.4698 1.0511 0.3450 0.201 Uiso 0.484(6) 1 calc R U P B 2
H41F H 0.5242 0.9972 0.3365 0.201 Uiso 0.484(6) 1 calc R U P B 2
C42A C 0.6730(3) 1.0179(8) 0.4888(4) 0.0410(18) Uani 0.661(5) 1 d D U P C 1
H42A H 0.6908 1.0786 0.4836 0.049 Uiso 0.661(5) 1 calc R U P C 1
H42B H 0.6910 0.9954 0.5212 0.049 Uiso 0.661(5) 1 calc R U P C 1
C42B C 0.6574(8) 1.0190(18) 0.4815(8) 0.0410(18) Uani 0.339(5) 1 d D U P C 2
H42C H 0.6671 0.9976 0.5149 0.049 Uiso 0.339(5) 1 calc R U P C 2
H42D H 0.6780 1.0791 0.4805 0.049 Uiso 0.339(5) 1 calc R U P C 2
C43A C 0.6098(4) 1.0332(8) 0.4844(3) 0.060(2) Uani 0.661(5) 1 d D U P C 1
H43A H 0.5912 1.0477 0.4510 0.072 Uiso 0.661(5) 1 calc R U P C 1
H43B H 0.5930 0.9741 0.4932 0.072 Uiso 0.661(5) 1 calc R U P C 1
C43B C 0.5957(8) 1.0421(16) 0.4690(6) 0.060(2) Uani 0.339(5) 1 d D U P C 2
H43C H 0.5861 1.0658 0.4360 0.072 Uiso 0.339(5) 1 calc R U P C 2
H43D H 0.5748 0.9821 0.4692 0.072 Uiso 0.339(5) 1 calc R U P C 2
C44A C 0.5989(4) 1.1129(7) 0.5156(4) 0.084(2) Uani 0.661(5) 1 d D U P C 1
H44A H 0.6181 1.1704 0.5079 0.100 Uiso 0.661(5) 1 calc R U P C 1
H44B H 0.6166 1.0962 0.5490 0.100 Uiso 0.661(5) 1 calc R U P C 1
C44B C 0.5736(7) 1.1120(15) 0.4987(7) 0.084(2) Uani 0.339(5) 1 d D U P C 2
H44C H 0.5972 1.1698 0.5028 0.100 Uiso 0.339(5) 1 calc R U P C 2
H44D H 0.5760 1.0845 0.5305 0.100 Uiso 0.339(5) 1 calc R U P C 2
C45A C 0.5369(4) 1.1374(8) 0.5120(4) 0.107(3) Uani 0.661(5) 1 d D U P C 1
H45A H 0.5176 1.0818 0.5217 0.129 Uiso 0.661(5) 1 calc R U P C 1
H45B H 0.5182 1.1524 0.4787 0.129 Uiso 0.661(5) 1 calc R U P C 1
C45B C 0.5122(7) 1.1386(15) 0.4761(7) 0.107(3) Uani 0.339(5) 1 d D U P C 2
H45C H 0.5110 1.1764 0.4472 0.129 Uiso 0.339(5) 1 calc R U P C 2
H45D H 0.4902 1.0800 0.4664 0.129 Uiso 0.339(5) 1 calc R U P C 2
C46A C 0.5311(4) 1.2227(8) 0.5438(4) 0.111(3) Uani 0.661(5) 1 d D U P C 1
H46A H 0.5484 1.2063 0.5772 0.133 Uiso 0.661(5) 1 calc R U P C 1
H46B H 0.5522 1.2771 0.5351 0.133 Uiso 0.661(5) 1 calc R U P C 1
C46B C 0.4844(8) 1.1949(12) 0.5087(7) 0.111(3) Uani 0.339(5) 1 d D U P C 2
H46C H 0.4853 1.1565 0.5374 0.133 Uiso 0.339(5) 1 calc R U P C 2
H46D H 0.4443 1.2050 0.4925 0.133 Uiso 0.339(5) 1 calc R U P C 2
C47A C 0.4708(4) 1.2517(8) 0.5394(4) 0.115(3) Uani 0.661(5) 1 d D U P C 1
H47A H 0.4498 1.1971 0.5480 0.138 Uiso 0.661(5) 1 calc R U P C 1
H47B H 0.4536 1.2677 0.5059 0.138 Uiso 0.661(5) 1 calc R U P C 1
C47B C 0.5114(8) 1.2913(13) 0.5243(8) 0.115(3) Uani 0.339(5) 1 d D U P C 2
H47C H 0.5468 1.2808 0.5487 0.138 Uiso 0.339(5) 1 calc R U P C 2
H47D H 0.5216 1.3215 0.4967 0.138 Uiso 0.339(5) 1 calc R U P C 2
C48A C 0.4638(5) 1.3351(8) 0.5700(4) 0.120(3) Uani 0.661(5) 1 d D U P C 1
H48A H 0.4244 1.3360 0.5734 0.144 Uiso 0.661(5) 1 calc R U P C 1
H48B H 0.4887 1.3255 0.6020 0.144 Uiso 0.661(5) 1 calc R U P C 1
C48B C 0.4749(9) 1.3584(15) 0.5437(9) 0.120(3) Uani 0.339(5) 1 d D U P C 2
H48C H 0.4610 1.3245 0.5685 0.144 Uiso 0.339(5) 1 calc R U P C 2
H48D H 0.4416 1.3738 0.5179 0.144 Uiso 0.339(5) 1 calc R U P C 2
C49A C 0.4769(5) 1.4295(8) 0.5521(5) 0.121(4) Uani 0.661(5) 1 d D U P C 1
H49A H 0.4536 1.4378 0.5194 0.145 Uiso 0.661(5) 1 calc R U P C 1
H49B H 0.5170 1.4301 0.5505 0.145 Uiso 0.661(5) 1 calc R U P C 1
C49B C 0.5008(10) 1.4502(15) 0.5647(11) 0.121(4) Uani 0.339(5) 1 d D U P C 2
H49C H 0.5241 1.4769 0.5442 0.145 Uiso 0.339(5) 1 calc R U P C 2
H49D H 0.5258 1.4380 0.5963 0.145 Uiso 0.339(5) 1 calc R U P C 2
C50A C 0.4667(8) 1.5120(9) 0.5816(6) 0.135(5) Uani 0.661(5) 1 d D U P C 1
H50A H 0.4284 1.5046 0.5871 0.162 Uiso 0.661(5) 1 calc R U P C 1
H50B H 0.4938 1.5067 0.6129 0.162 Uiso 0.661(5) 1 calc R U P C 1
C50B C 0.4554(13) 1.5223(18) 0.5694(15) 0.135(5) Uani 0.339(5) 1 d D U P C 2
H50C H 0.4298 1.5341 0.5379 0.162 Uiso 0.339(5) 1 calc R U P C 2
H50D H 0.4327 1.4970 0.5907 0.162 Uiso 0.339(5) 1 calc R U P C 2
C51A C 0.4709(8) 1.6089(10) 0.5640(6) 0.173(4) Uani 0.661(5) 1 d D U P C 1
H51A H 0.4426 1.6168 0.5336 0.208 Uiso 0.661(5) 1 calc R U P C 1
H51B H 0.5088 1.6175 0.5578 0.208 Uiso 0.661(5) 1 calc R U P C 1
C51B C 0.4837(12) 1.6139(18) 0.5894(13) 0.173(4) Uani 0.339(5) 1 d D U P C 2
H51C H 0.5072 1.6391 0.5687 0.208 Uiso 0.339(5) 1 calc R U P C 2
H51D H 0.5081 1.6036 0.6215 0.208 Uiso 0.339(5) 1 calc R U P C 2
C52A C 0.4615(7) 1.6874(13) 0.5991(7) 0.173(4) Uani 0.661(5) 1 d D U P C 1
H52A H 0.4211 1.6932 0.5975 0.260 Uiso 0.661(5) 1 calc R U P C 1
H52B H 0.4758 1.7480 0.5903 0.260 Uiso 0.661(5) 1 calc R U P C 1
H52C H 0.4816 1.6705 0.6314 0.260 Uiso 0.661(5) 1 calc R U P C 1
C52B C 0.4346(13) 1.684(2) 0.5912(15) 0.173(4) Uani 0.339(5) 1 d D . P C 2
H52D H 0.3982 1.6521 0.5803 0.260 Uiso 0.339(5) 1 calc R U P C 2
H52E H 0.4363 1.7388 0.5707 0.260 Uiso 0.339(5) 1 calc R U P C 2
H52F H 0.4386 1.7062 0.6239 0.260 Uiso 0.339(5) 1 calc R U P C 2
S3 S 0.79902(4) 0.56840(6) 0.61890(3) 0.0423(2) Uani 1 1 d . . . . .
S4 S 0.80173(4) 0.86020(6) 0.58790(3) 0.0441(2) Uani 1 1 d . . . . .
F4 F 0.80862(13) 0.2110(2) 0.59575(9) 0.0837(8) Uani 1 1 d . . . . .
F5 F 0.79987(13) 1.34502(17) 0.44914(9) 0.0780(8) Uani 1 1 d . . . . .
F6 F 0.84229(12) 1.28921(18) 0.37755(9) 0.0761(8) Uani 1 1 d . . . . .
O2 O 0.79962(14) 1.02032(18) 0.54256(9) 0.0643(8) Uani 1 1 d . . . . .
N5 N 0.75973(13) 0.44213(18) 0.70453(9) 0.0398(6) Uani 1 1 d . . . . .
N6 N 0.76933(13) 0.77349(19) 0.69794(9) 0.0422(7) Uani 1 1 d . . . . .
N7 N 0.8847(2) 0.9743(3) 0.33027(12) 0.0784(12) Uani 1 1 d . . . . .
N8 N 0.8577(3) 0.7217(3) 0.40254(16) 0.1083(19) Uani 1 1 d . . . . .
C53 C 0.75064(16) 0.2758(2) 0.69508(11) 0.0420(8) Uani 1 1 d . . . . .
C54 C 0.71478(18) 0.2001(3) 0.69553(12) 0.0506(9) Uani 1 1 d . . . . .
H54 H 0.6928 0.1979 0.7184 0.061 Uiso 1 1 calc R U . . .
C55 C 0.7106(2) 0.1270(3) 0.66259(14) 0.0590(10) Uani 1 1 d . . . . .
H55 H 0.6860 0.0752 0.6634 0.071 Uiso 1 1 calc R U . . .
C56 C 0.7424(2) 0.1293(3) 0.62858(14) 0.0602(11) Uani 1 1 d . . . . .
H56 H 0.7398 0.0800 0.6059 0.072 Uiso 1 1 calc R U . . .
C57 C 0.77721(19) 0.2047(3) 0.62910(13) 0.0561(10) Uani 1 1 d . . . . .
C58 C 0.78243(17) 0.2788(3) 0.66089(12) 0.0478(9) Uani 1 1 d . . . . .
H58 H 0.8070 0.3305 0.6596 0.057 Uiso 1 1 calc R U . . .
C59 C 0.75315(15) 0.3613(2) 0.72617(11) 0.0383(7) Uani 1 1 d . . . . .
C60 C 0.75658(15) 0.5241(2) 0.72777(11) 0.0392(7) Uani 1 1 d . . . . .
C61 C 0.76540(16) 0.6127(2) 0.70733(11) 0.0413(8) Uani 1 1 d . . . . .
C62 C 0.75899(15) 0.7021(2) 0.72803(10) 0.0403(7) Uani 1 1 d . . . . .
C63 C 0.78097(16) 0.6311(2) 0.66442(11) 0.0417(8) Uani 1 1 d . . . . .
C64 C 0.78293(16) 0.7285(2) 0.65954(11) 0.0408(8) Uani 1 1 d . . . . .
C65 C 0.79738(16) 0.7562(2) 0.61718(11) 0.0410(8) Uani 1 1 d . . . . .
C66 C 0.80750(16) 0.6763(2) 0.59151(11) 0.0420(8) Uani 1 1 d . . . . .
C67 C 0.82017(15) 0.6980(2) 0.54810(11) 0.0419(8) Uani 1 1 d . . . . .
C68 C 0.81894(16) 0.7972(2) 0.54059(11) 0.0427(8) Uani 1 1 d . . . . .
C69 C 0.83032(16) 0.8381(3) 0.49909(11) 0.0442(8) Uani 1 1 d . . . . .
H69 H 0.8399 0.7925 0.4783 0.053 Uiso 1 1 calc R U . . .
C70 C 0.83045(16) 0.9292(2) 0.48263(11) 0.0436(8) Uani 1 1 d . . . . .
C71 C 0.81468(17) 1.0151(3) 0.50528(12) 0.0475(9) Uani 1 1 d . . . . .
C72 C 0.81974(17) 1.0964(3) 0.47461(11) 0.0465(8) Uani 1 1 d . . . . .
C73 C 0.80581(18) 1.1899(3) 0.48061(13) 0.0543(10) Uani 1 1 d . . . . .
H73 H 0.7921 1.2095 0.5070 0.065 Uiso 1 1 calc R U . . .
C74 C 0.8129(2) 1.2528(3) 0.44636(14) 0.0597(11) Uani 1 1 d . . . . .
C75 C 0.83433(19) 1.2226(3) 0.40853(13) 0.0585(11) Uani 1 1 d . . . . .
C76 C 0.84757(17) 1.1299(3) 0.40204(12) 0.0519(9) Uani 1 1 d . . . . .
H76 H 0.8619 1.1109 0.3758 0.062 Uiso 1 1 calc R U . . .
C77 C 0.83898(16) 1.0646(3) 0.43593(11) 0.0442(8) Uani 1 1 d . . . . .
C78 C 0.84479(15) 0.9595(3) 0.43856(11) 0.0436(8) Uani 1 1 d . . . . .
C79 C 0.85838(17) 0.9038(3) 0.40432(12) 0.0485(9) Uani 1 1 d . . . . .
C80 C 0.87297(19) 0.9438(3) 0.36317(13) 0.0588(11) Uani 1 1 d . . . . .
C81 C 0.8582(2) 0.8027(3) 0.40429(14) 0.0679(13) Uani 1 1 d . . . . .
C82 C 0.78662(17) 0.8728(2) 0.70854(12) 0.0466(9) Uani 1 1 d D . . . .
H82A H 0.7562 0.9066 0.7190 0.056 Uiso 0.616(4) 1 calc R U P D 1
H82B H 0.7914 0.9036 0.6791 0.056 Uiso 0.616(4) 1 calc R U P D 1
H82C H 0.7750 0.8912 0.7376 0.056 Uiso 0.384(4) 1 calc R U P D 2
H82D H 0.7647 0.9124 0.6824 0.056 Uiso 0.384(4) 1 calc R U P D 2
C83A C 0.8412(3) 0.8826(4) 0.7466(2) 0.0513(12) Uani 0.616(4) 1 d D . P D 1
H83A H 0.8340 0.8583 0.7769 0.062 Uiso 0.616(4) 1 calc R U P D 1
C83B C 0.8476(4) 0.8984(6) 0.7154(3) 0.0513(12) Uani 0.384(4) 1 d D . P D 2
H83B H 0.8559 0.8935 0.6834 0.062 Uiso 0.384(4) 1 calc R U P D 2
C84A C 0.8558(3) 0.9886(5) 0.7534(3) 0.0564(15) Uani 0.616(4) 1 d D . P D 1
H84A H 0.8207 1.0234 0.7538 0.068 Uiso 0.616(4) 1 calc R U P D 1
H84B H 0.8819 0.9967 0.7850 0.068 Uiso 0.616(4) 1 calc R U P D 1
C84B C 0.8565(6) 1.0022(8) 0.7300(5) 0.0564(15) Uani 0.384(4) 1 d D . P D 2
H84C H 0.8194 1.0345 0.7234 0.068 Uiso 0.384(4) 1 calc R U P D 2
H84D H 0.8731 1.0057 0.7645 0.068 Uiso 0.384(4) 1 calc R U P D 2
C85A C 0.8826(4) 1.0352(7) 0.7168(3) 0.0564(19) Uani 0.616(4) 1 d D . P D 1
H85A H 0.8557 1.0305 0.6854 0.068 Uiso 0.616(4) 1 calc R U P D 1
H85B H 0.9168 0.9989 0.7152 0.068 Uiso 0.616(4) 1 calc R U P D 1
C85B C 0.8945(8) 1.0535(12) 0.7045(6) 0.0564(19) Uani 0.384(4) 1 d D . P D 2
H85C H 0.8768 1.0566 0.6701 0.068 Uiso 0.384(4) 1 calc R U P D 2
H85D H 0.9311 1.0203 0.7091 0.068 Uiso 0.384(4) 1 calc R U P D 2
C86A C 0.899(4) 1.140(2) 0.726(3) 0.073(2) Uani 0.616(4) 1 d D . P D 1
H86A H 0.8640 1.1761 0.7242 0.088 Uiso 0.616(4) 1 calc R U P D 1
H86B H 0.9216 1.1447 0.7593 0.088 Uiso 0.616(4) 1 calc R U P D 1
C86B C 0.903(7) 1.154(4) 0.726(4) 0.073(2) Uani 0.384(4) 1 d D . P D 2
H86C H 0.8667 1.1860 0.7240 0.088 Uiso 0.384(4) 1 calc R U P D 2
H86D H 0.9250 1.1523 0.7592 0.088 Uiso 0.384(4) 1 calc R U P D 2
C87A C 0.9322(17) 1.191(2) 0.6951(17) 0.1338(17) Uani 0.616(4) 1 d D . P D 1
H87A H 0.9700 1.1631 0.7002 0.201 Uiso 0.616(4) 1 calc R U P D 1
H87B H 0.9354 1.2582 0.7035 0.201 Uiso 0.616(4) 1 calc R U P D 1
H87C H 0.9123 1.1841 0.6617 0.201 Uiso 0.616(4) 1 calc R U P D 1
C87B C 0.936(3) 1.203(3) 0.695(3) 0.1338(17) Uani 0.384(4) 1 d D . P D 2
H87D H 0.9687 1.1644 0.6933 0.201 Uiso 0.384(4) 1 calc R U P D 2
H87E H 0.9486 1.2649 0.7086 0.201 Uiso 0.384(4) 1 calc R U P D 2
H87F H 0.9116 1.2113 0.6632 0.201 Uiso 0.384(4) 1 calc R U P D 2
C88A C 0.8927(4) 0.8273(9) 0.7372(4) 0.075(2) Uani 0.616(4) 1 d D U P D 1
H88A H 0.9020 0.8505 0.7078 0.090 Uiso 0.616(4) 1 calc R U P D 1
H88B H 0.8839 0.7589 0.7334 0.090 Uiso 0.616(4) 1 calc R U P D 1
C88B C 0.8839(7) 0.8163(17) 0.7472(8) 0.075(2) Uani 0.384(4) 1 d D U P D 2
H88C H 0.8744 0.8171 0.7784 0.090 Uiso 0.384(4) 1 calc R U P D 2
H88D H 0.8706 0.7549 0.7321 0.090 Uiso 0.384(4) 1 calc R U P D 2
C89A C 0.9435(5) 0.8441(10) 0.7806(4) 0.111(4) Uani 0.616(4) 1 d D U P D 1
H89A H 0.9570 0.9102 0.7807 0.133 Uiso 0.616(4) 1 calc R U P D 1
H89B H 0.9318 0.8327 0.8105 0.133 Uiso 0.616(4) 1 calc R U P D 1
C89B C 0.9453(7) 0.8175(16) 0.7557(8) 0.111(4) Uani 0.384(4) 1 d D U P D 2
H89C H 0.9592 0.8288 0.7901 0.133 Uiso 0.384(4) 1 calc R U P D 2
H89D H 0.9543 0.8755 0.7398 0.133 Uiso 0.384(4) 1 calc R U P D 2
C90A C 0.9902(5) 0.7757(10) 0.7764(5) 0.1338(17) Uani 0.616(4) 1 d D U P D 1
H90A H 0.9841 0.7223 0.7967 0.161 Uiso 0.616(4) 1 calc R U P D 1
H90B H 0.9770 0.7520 0.7435 0.161 Uiso 0.616(4) 1 calc R U P D 1
C90B C 0.9835(7) 0.7410(14) 0.7437(8) 0.1338(17) Uani 0.384(4) 1 d D U P D 2
H90C H 0.9977 0.6957 0.7698 0.161 Uiso 0.384(4) 1 calc R U P D 2
H90D H 0.9673 0.7074 0.7137 0.161 Uiso 0.384(4) 1 calc R U P D 2
C91A C 1.0489(5) 0.7758(10) 0.7828(5) 0.1338(17) Uani 0.616(4) 1 d D U P D 1
H91A H 1.0594 0.7095 0.7780 0.161 Uiso 0.616(4) 1 calc R U P D 1
H91B H 1.0645 0.7897 0.8168 0.161 Uiso 0.616(4) 1 calc R U P D 1
C91B C 1.0249(7) 0.8160(14) 0.7395(8) 0.1338(17) Uani 0.384(4) 1 d D U P D 2
H91C H 1.0302 0.8628 0.7655 0.161 Uiso 0.384(4) 1 calc R U P D 2
H91D H 1.0146 0.8488 0.7085 0.161 Uiso 0.384(4) 1 calc R U P D 2
C92A C 1.0812(5) 0.8349(10) 0.7568(5) 0.1338(17) Uani 0.616(4) 1 d D U P D 1
H92A H 1.0604 0.8950 0.7482 0.161 Uiso 0.616(4) 1 calc R U P D 1
H92B H 1.1178 0.8507 0.7786 0.161 Uiso 0.616(4) 1 calc R U P D 1
C92B C 1.0759(7) 0.7525(17) 0.7439(7) 0.1338(17) Uani 0.384(4) 1 d D U P D 2
H92C H 1.1022 0.7655 0.7749 0.161 Uiso 0.384(4) 1 calc R U P D 2
H92D H 1.0632 0.6861 0.7446 0.161 Uiso 0.384(4) 1 calc R U P D 2
C93A C 1.0920(6) 0.7949(11) 0.7148(5) 0.1338(17) Uani 0.616(4) 1 d D U P D 1
H93A H 1.0923 0.7257 0.7172 0.201 Uiso 0.616(4) 1 calc R U P D 1
H93B H 1.1288 0.8169 0.7110 0.201 Uiso 0.616(4) 1 calc R U P D 1
H93C H 1.0625 0.8147 0.6873 0.201 Uiso 0.616(4) 1 calc R U P D 1
C93B C 1.1073(9) 0.7596(18) 0.7080(8) 0.1338(17) Uani 0.384(4) 1 d D . P D 2
H93D H 1.0835 0.7392 0.6774 0.201 Uiso 0.384(4) 1 calc R U P D 2
H93E H 1.1408 0.7189 0.7164 0.201 Uiso 0.384(4) 1 calc R U P D 2
H93F H 1.1191 0.8254 0.7055 0.201 Uiso 0.384(4) 1 calc R U P D 2
C94 C 0.83532(17) 0.6234(3) 0.51618(13) 0.0499(9) Uani 1 1 d . . . . .
H94A H 0.8187 0.6409 0.4828 0.060 Uiso 1 1 calc R U . . .
H94B H 0.8185 0.5623 0.5223 0.060 Uiso 1 1 calc R U . . .
C95 C 0.8985(2) 0.6109(3) 0.5232(2) 0.0762(14) Uani 1 1 d . . . . .
H95A H 0.9165 0.6141 0.5575 0.091 Uiso 1 1 calc R U . . .
H95B H 0.9133 0.6643 0.5076 0.091 Uiso 1 1 calc R U . . .
C96 C 0.9156(2) 0.5184(4) 0.5036(2) 0.0861(16) Uani 1 1 d . . . . .
H96A H 0.8908 0.5077 0.4717 0.103 Uiso 1 1 calc R U . . .
H96B H 0.9548 0.5244 0.5001 0.103 Uiso 1 1 calc R U . . .
C97 C 0.9119(2) 0.4331(4) 0.53445(18) 0.0761(13) Uani 1 1 d . . . . .
H97A H 0.8716 0.4180 0.5315 0.091 Uiso 1 1 calc R U . . .
H97B H 0.9285 0.4503 0.5679 0.091 Uiso 1 1 calc R U . . .
C98 C 0.9417(2) 0.3434(4) 0.5226(2) 0.0793(14) Uani 1 1 d . . . . .
H98A H 0.9236 0.3232 0.4899 0.095 Uiso 1 1 calc R U . . .
H98B H 0.9816 0.3590 0.5237 0.095 Uiso 1 1 calc R U . . .
C99 C 0.9402(2) 0.2627(4) 0.5558(2) 0.0832(15) Uani 1 1 d . . . . .
H99A H 0.9005 0.2516 0.5570 0.100 Uiso 1 1 calc R U . . .
H99B H 0.9613 0.2815 0.5880 0.100 Uiso 1 1 calc R U . . .
C100 C 0.9648(2) 0.1696(4) 0.5429(2) 0.0791(14) Uani 1 1 d . . . . .
H10A H 0.9437 0.1501 0.5109 0.095 Uiso 1 1 calc R U . . .
H10B H 1.0046 0.1801 0.5419 0.095 Uiso 1 1 calc R U . . .
C101 C 0.9625(3) 0.0913(4) 0.5771(2) 0.0888(16) Uani 1 1 d . . . . .
H10C H 0.9234 0.0877 0.5812 0.107 Uiso 1 1 calc R U . . .
H10D H 0.9873 0.1087 0.6081 0.107 Uiso 1 1 calc R U . . .
C102 C 0.9791(2) -0.0055(4) 0.5643(2) 0.0851(15) Uani 1 1 d . . . . .
H10E H 1.0188 -0.0035 0.5616 0.102 Uiso 1 1 calc R U . . .
H10F H 0.9553 -0.0229 0.5328 0.102 Uiso 1 1 calc R U . . .
C103 C 0.9735(3) -0.0819(4) 0.5997(3) 0.111(2) Uani 1 1 d . . . . .
H10G H 0.9993 -0.0664 0.6306 0.133 Uiso 1 1 calc R U . . .
H10H H 0.9345 -0.0804 0.6041 0.133 Uiso 1 1 calc R U . . .
C104 C 0.9858(4) -0.1781(5) 0.5867(3) 0.144(3) Uani 1 1 d . . . . .
H10I H 0.9628 -0.1927 0.5550 0.216 Uiso 1 1 calc R U . . .
H10J H 0.9768 -0.2229 0.6096 0.216 Uiso 1 1 calc R U . . .
H10K H 1.0259 -0.1832 0.5869 0.216 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
Cl2 C105 Cl3 112.7(4) . . ?
Cl2 C105 Cl1 111.4(4) . . ?
Cl3 C105 Cl1 110.7(3) . . ?
Cl2 C105 H105 107.2 . . ?
Cl3 C105 H105 107.2 . . ?
Cl1 C105 H105 107.2 . . ?
C12 S1 C14 89.07(14) . . ?
C13 S2 C16 90.67(15) . . ?
C7 N1 C8 118.1(2) . . ?
C11 N2 C10 106.2(2) . . ?
C11 N2 C30 119.0(2) . . ?
C10 N2 C30 128.9(2) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7 123.1(6) . . ?
C6A C1A C7 116.5(6) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
F1A C5A C6A 120.9(7) . . ?
F1A C5A C4A 119.1(7) . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C7 119.2(15) . . ?
C6B C1B C7 120.8(15) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
F1B C5B C6B 118.9(17) . . ?
F1B C5B C4B 121.0(17) . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
N1 C7 C7 120.60(16) . 2_655 ?
N1 C7 C1B 115.2(7) . . ?
C7 C7 C1B 124.2(7) 2_655 . ?
N1 C7 C1A 115.1(3) . . ?
C7 C7 C1A 124.3(3) 2_655 . ?
N1 C8 C8 121.27(16) . 2_655 ?
N1 C8 C9 120.4(3) . . ?
C8 C8 C9 118.35(17) 2_655 . ?
C12 C9 C10 106.8(3) . . ?
C12 C9 C8 129.3(3) . . ?
C10 C9 C8 123.9(3) . . ?
N2 C10 C9 109.0(2) . . ?
N2 C10 C10 133.16(15) . 2_655 ?
C9 C10 C10 117.76(16) . 2_655 ?
C12 C11 N2 110.9(3) . . ?
C12 C11 C13 112.8(3) . . ?
N2 C11 C13 136.3(3) . . ?
C11 C12 C9 107.1(3) . . ?
C11 C12 S1 113.8(2) . . ?
C9 C12 S1 139.2(2) . . ?
C14 C13 C11 111.0(3) . . ?
C14 C13 S2 112.7(2) . . ?
C11 C13 S2 136.2(3) . . ?
C13 C14 C15 113.4(3) . . ?
C13 C14 S1 113.3(2) . . ?
C15 C14 S1 133.3(3) . . ?
C16 C15 C14 111.5(3) . . ?
C16 C15 C42A 124.8(6) . . ?
C14 C15 C42A 123.5(6) . . ?
C16 C15 C42B 126.5(12) . . ?
C14 C15 C42B 120.8(12) . . ?
C15 C16 C17 122.5(3) . . ?
C15 C16 S2 111.7(2) . . ?
C17 C16 S2 125.8(3) . . ?
C18 C17 C16 133.5(3) . . ?
C18 C17 H17 113.2 . . ?
C16 C17 H17 113.2 . . ?
C17 C18 C26 127.4(3) . . ?
C17 C18 C19 126.3(3) . . ?
C26 C18 C19 106.3(3) . . ?
O1 C19 C20 124.5(3) . . ?
O1 C19 C18 127.5(3) . . ?
C20 C19 C18 108.0(3) . . ?
C21 C20 C25 123.4(3) . . ?
C21 C20 C19 127.1(3) . . ?
C25 C20 C19 109.5(3) . . ?
C22 C21 C20 116.5(4) . . ?
C22 C21 H21 121.7 . . ?
C20 C21 H21 121.7 . . ?
F2 C22 C21 120.4(4) . . ?
F2 C22 C23 118.5(3) . . ?
C21 C22 C23 121.1(4) . . ?
F3 C23 C24 119.9(4) . . ?
F3 C23 C22 117.5(4) . . ?
C24 C23 C22 122.6(3) . . ?
C23 C24 C25 117.0(3) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C20 C25 C24 119.4(3) . . ?
C20 C25 C26 108.5(3) . . ?
C24 C25 C26 132.1(3) . . ?
C27 C26 C18 128.6(3) . . ?
C27 C26 C25 123.7(3) . . ?
C18 C26 C25 107.6(3) . . ?
C26 C27 C28 123.6(4) . . ?
C26 C27 C29 124.3(3) . . ?
C28 C27 C29 112.1(3) . . ?
N3 C28 C27 178.5(5) . . ?
N4 C29 C27 177.5(4) . . ?
N2 C30 C31 113.8(3) . . ?
N2 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N2 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32A C31 C30 112(2) . . ?
C32A C31 C36A 114.0(19) . . ?
C30 C31 C36A 109.7(13) . . ?
C30 C31 C32B 107.7(14) . . ?
C30 C31 C36B 112(2) . . ?
C32B C31 C36B 114(2) . . ?
C32A C31 H31 106.8 . . ?
C30 C31 H31 106.8 . . ?
C36A C31 H31 106.8 . . ?
C30 C31 H31A 107.4 . . ?
C32B C31 H31A 107.4 . . ?
C36B C31 H31A 107.4 . . ?
C33A C32A C31 114.5(17) . . ?
C33A C32A H32A 108.6 . . ?
C31 C32A H32A 108.6 . . ?
C33A C32A H32B 108.6 . . ?
C31 C32A H32B 108.6 . . ?
H32A C32A H32B 107.6 . . ?
C33B C32B C31 114.9(19) . . ?
C33B C32B H32C 108.5 . . ?
C31 C32B H32C 108.5 . . ?
C33B C32B H32D 108.5 . . ?
C31 C32B H32D 108.5 . . ?
H32C C32B H32D 107.5 . . ?
C32A C33A C34A 107.4(16) . . ?
C32A C33A H33A 110.2 . . ?
C34A C33A H33A 110.2 . . ?
C32A C33A H33B 110.2 . . ?
C34A C33A H33B 110.2 . . ?
H33A C33A H33B 108.5 . . ?
C34B C33B C32B 116(2) . . ?
C34B C33B H33C 108.2 . . ?
C32B C33B H33C 108.2 . . ?
C34B C33B H33D 108.2 . . ?
C32B C33B H33D 108.2 . . ?
H33C C33B H33D 107.4 . . ?
C35A C34A C33A 114.9(14) . . ?
C35A C34A H34A 108.5 . . ?
C33A C34A H34A 108.5 . . ?
C35A C34A H34B 108.5 . . ?
C33A C34A H34B 108.5 . . ?
H34A C34A H34B 107.5 . . ?
C35B C34B C33B 113(2) . . ?
C35B C34B H34C 109.0 . . ?
C33B C34B H34C 109.0 . . ?
C35B C34B H34D 109.0 . . ?
C33B C34B H34D 109.0 . . ?
H34C C34B H34D 107.8 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37A C36A C31 112.7(18) . . ?
C37A C36A H36A 109.1 . . ?
C31 C36A H36A 109.1 . . ?
C37A C36A H36B 109.1 . . ?
C31 C36A H36B 109.1 . . ?
H36A C36A H36B 107.8 . . ?
C37B C36B C31 118.9(18) . . ?
C37B C36B H36C 107.6 . . ?
C31 C36B H36C 107.6 . . ?
C37B C36B H36D 107.6 . . ?
C31 C36B H36D 107.6 . . ?
H36C C36B H36D 107.0 . . ?
C38A C37A C36A 111.1(19) . . ?
C38A C37A H37A 109.4 . . ?
C36A C37A H37A 109.4 . . ?
C38A C37A H37B 109.4 . . ?
C36A C37A H37B 109.4 . . ?
H37A C37A H37B 108.0 . . ?
C36B C37B C38B 115.9(18) . . ?
C36B C37B H37C 108.3 . . ?
C38B C37B H37C 108.3 . . ?
C36B C37B H37D 108.3 . . ?
C38B C37B H37D 108.3 . . ?
H37C C37B H37D 107.4 . . ?
C39A C38A C37A 113(2) . . ?
C39A C38A H38A 109.1 . . ?
C37A C38A H38A 109.1 . . ?
C39A C38A H38B 109.1 . . ?
C37A C38A H38B 109.1 . . ?
H38A C38A H38B 107.8 . . ?
C39B C38B C37B 114.2(15) . . ?
C39B C38B H38C 108.7 . . ?
C37B C38B H38C 108.7 . . ?
C39B C38B H38D 108.7 . . ?
C37B C38B H38D 108.7 . . ?
H38C C38B H38D 107.6 . . ?
C40A C39A C38A 115(2) . . ?
C40A C39A H39A 108.6 . . ?
C38A C39A H39A 108.6 . . ?
C40A C39A H39B 108.6 . . ?
C38A C39A H39B 108.6 . . ?
H39A C39A H39B 107.6 . . ?
C38B C39B C40B 113.8(14) . . ?
C38B C39B H39C 108.8 . . ?
C40B C39B H39C 108.8 . . ?
C38B C39B H39D 108.8 . . ?
C40B C39B H39D 108.8 . . ?
H39C C39B H39D 107.7 . . ?
C39A C40A C41A 101(2) . . ?
C39A C40A H40A 111.5 . . ?
C41A C40A H40A 111.5 . . ?
C39A C40A H40B 111.5 . . ?
C41A C40A H40B 111.5 . . ?
H40A C40A H40B 109.4 . . ?
C41B C40B C39B 102.8(12) . . ?
C41B C40B H40C 111.2 . . ?
C39B C40B H40C 111.2 . . ?
C41B C40B H40D 111.2 . . ?
C39B C40B H40D 111.2 . . ?
H40C C40B H40D 109.1 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C15 C42A C43A 110.2(6) . . ?
C15 C42A H42A 109.6 . . ?
C43A C42A H42A 109.6 . . ?
C15 C42A H42B 109.6 . . ?
C43A C42A H42B 109.6 . . ?
H42A C42A H42B 108.1 . . ?
C43B C42B C15 120.9(14) . . ?
C43B C42B H42C 107.1 . . ?
C15 C42B H42C 107.1 . . ?
C43B C42B H42D 107.1 . . ?
C15 C42B H42D 107.1 . . ?
H42C C42B H42D 106.8 . . ?
C44A C43A C42A 111.9(7) . . ?
C44A C43A H43A 109.2 . . ?
C42A C43A H43A 109.2 . . ?
C44A C43A H43B 109.2 . . ?
C42A C43A H43B 109.2 . . ?
H43A C43A H43B 107.9 . . ?
C44B C43B C42B 119.0(14) . . ?
C44B C43B H43C 107.6 . . ?
C42B C43B H43C 107.6 . . ?
C44B C43B H43D 107.6 . . ?
C42B C43B H43D 107.6 . . ?
H43C C43B H43D 107.0 . . ?
C43A C44A C45A 116.2(7) . . ?
C43A C44A H44A 108.2 . . ?
C45A C44A H44A 108.2 . . ?
C43A C44A H44B 108.2 . . ?
C45A C44A H44B 108.2 . . ?
H44A C44A H44B 107.4 . . ?
C43B C44B C45B 111.4(13) . . ?
C43B C44B H44C 109.3 . . ?
C45B C44B H44C 109.3 . . ?
C43B C44B H44D 109.3 . . ?
C45B C44B H44D 109.3 . . ?
H44C C44B H44D 108.0 . . ?
C44A C45A C46A 111.4(8) . . ?
C44A C45A H45A 109.3 . . ?
C46A C45A H45A 109.3 . . ?
C44A C45A H45B 109.3 . . ?
C46A C45A H45B 109.3 . . ?
H45A C45A H45B 108.0 . . ?
C46B C45B C44B 113.4(14) . . ?
C46B C45B H45C 108.9 . . ?
C44B C45B H45C 108.9 . . ?
C46B C45B H45D 108.9 . . ?
C44B C45B H45D 108.9 . . ?
H45C C45B H45D 107.7 . . ?
C47A C46A C45A 112.9(8) . . ?
C47A C46A H46A 109.0 . . ?
C45A C46A H46A 109.0 . . ?
C47A C46A H46B 109.0 . . ?
C45A C46A H46B 109.0 . . ?
H46A C46A H46B 107.8 . . ?
C45B C46B C47B 115.1(15) . . ?
C45B C46B H46C 108.5 . . ?
C47B C46B H46C 108.5 . . ?
C45B C46B H46D 108.5 . . ?
C47B C46B H46D 108.5 . . ?
H46C C46B H46D 107.5 . . ?
C46A C47A C48A 114.1(9) . . ?
C46A C47A H47A 108.7 . . ?
C48A C47A H47A 108.7 . . ?
C46A C47A H47B 108.7 . . ?
C48A C47A H47B 108.7 . . ?
H47A C47A H47B 107.6 . . ?
C48B C47B C46B 114.9(15) . . ?
C48B C47B H47C 108.5 . . ?
C46B C47B H47C 108.6 . . ?
C48B C47B H47D 108.6 . . ?
C46B C47B H47D 108.6 . . ?
H47C C47B H47D 107.5 . . ?
C49A C48A C47A 115.3(10) . . ?
C49A C48A H48A 108.5 . . ?
C47A C48A H48A 108.5 . . ?
C49A C48A H48B 108.5 . . ?
C47A C48A H48B 108.5 . . ?
H48A C48A H48B 107.5 . . ?
C47B C48B C49B 117.9(18) . . ?
C47B C48B H48C 107.8 . . ?
C49B C48B H48C 107.8 . . ?
C47B C48B H48D 107.8 . . ?
C49B C48B H48D 107.8 . . ?
H48C C48B H48D 107.2 . . ?
C48A C49A C50A 114.5(12) . . ?
C48A C49A H49A 108.6 . . ?
C50A C49A H49A 108.6 . . ?
C48A C49A H49B 108.6 . . ?
C50A C49A H49B 108.6 . . ?
H49A C49A H49B 107.6 . . ?
C48B C49B C50B 111.5(17) . . ?
C48B C49B H49C 109.3 . . ?
C50B C49B H49C 109.3 . . ?
C48B C49B H49D 109.3 . . ?
C50B C49B H49D 109.3 . . ?
H49C C49B H49D 108.0 . . ?
C51A C50A C49A 119.3(14) . . ?
C51A C50A H50A 107.5 . . ?
C49A C50A H50A 107.5 . . ?
C51A C50A H50B 107.5 . . ?
C49A C50A H50B 107.5 . . ?
H50A C50A H50B 107.0 . . ?
C51B C50B C49B 109(2) . . ?
C51B C50B H50C 109.9 . . ?
C49B C50B H50C 109.9 . . ?
C51B C50B H50D 109.9 . . ?
C49B C50B H50D 109.9 . . ?
H50C C50B H50D 108.3 . . ?
C50A C51A C52A 113.7(14) . . ?
C50A C51A H51A 108.8 . . ?
C52A C51A H51A 108.8 . . ?
C50A C51A H51B 108.8 . . ?
C52A C51A H51B 108.8 . . ?
H51A C51A H51B 107.7 . . ?
C50B C51B C52B 106(2) . . ?
C50B C51B H51C 110.6 . . ?
C52B C51B H51C 110.6 . . ?
C50B C51B H51D 110.6 . . ?
C52B C51B H51D 110.6 . . ?
H51C C51B H51D 108.7 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C63 S3 C66 88.94(15) . . ?
C65 S4 C68 90.51(15) . . ?
C59 N5 C60 118.0(3) . . ?
C64 N6 C62 106.6(3) . . ?
C64 N6 C82 119.4(3) . . ?
C62 N6 C82 129.9(3) . . ?
C54 C53 C58 119.3(3) . . ?
C54 C53 C59 123.4(3) . . ?
C58 C53 C59 116.9(3) . . ?
C53 C54 C55 120.5(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 120.5(4) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C57 C56 C55 117.5(3) . . ?
C57 C56 H56 121.3 . . ?
C55 C56 H56 121.3 . . ?
C56 C57 F4 119.6(3) . . ?
C56 C57 C58 123.9(4) . . ?
F4 C57 C58 116.4(4) . . ?
C57 C58 C53 118.3(4) . . ?
C57 C58 H58 120.9 . . ?
C53 C58 H58 120.9 . . ?
N5 C59 C59 120.73(17) . 2_656 ?
N5 C59 C53 113.4(3) . . ?
C59 C59 C53 125.79(17) 2_656 . ?
N5 C60 C60 120.85(17) . 2_656 ?
N5 C60 C61 120.8(3) . . ?
C60 C60 C61 118.36(17) 2_656 . ?
C63 C61 C60 129.1(3) . . ?
C63 C61 C62 106.8(3) . . ?
C60 C61 C62 124.1(3) . . ?
N6 C62 C61 108.7(2) . . ?
N6 C62 C62 133.74(16) . 2_656 ?
C61 C62 C62 117.42(17) . 2_656 ?
C64 C63 C61 107.3(3) . . ?
C64 C63 S3 114.1(2) . . ?
C61 C63 S3 138.6(3) . . ?
C63 C64 N6 110.5(3) . . ?
C63 C64 C65 112.7(3) . . ?
N6 C64 C65 136.8(3) . . ?
C66 C65 C64 110.6(3) . . ?
C66 C65 S4 112.6(2) . . ?
C64 C65 S4 136.6(3) . . ?
C67 C66 C65 114.0(3) . . ?
C67 C66 S3 132.3(3) . . ?
C65 C66 S3 113.6(2) . . ?
C66 C67 C68 110.7(3) . . ?
C66 C67 C94 122.7(3) . . ?
C68 C67 C94 126.6(3) . . ?
C67 C68 C69 122.0(3) . . ?
C67 C68 S4 112.2(2) . . ?
C69 C68 S4 125.8(3) . . ?
C70 C69 C68 133.9(3) . . ?
C70 C69 H69 113.1 . . ?
C68 C69 H69 113.1 . . ?
C69 C70 C78 126.7(3) . . ?
C69 C70 C71 126.4(3) . . ?
C78 C70 C71 106.9(3) . . ?
O2 C71 C70 127.5(3) . . ?
O2 C71 C72 124.9(3) . . ?
C70 C71 C72 107.6(3) . . ?
C73 C72 C77 123.3(3) . . ?
C73 C72 C71 127.4(3) . . ?
C77 C72 C71 109.2(3) . . ?
C74 C73 C72 116.6(4) . . ?
C74 C73 H73 121.7 . . ?
C72 C73 H73 121.7 . . ?
F5 C74 C73 120.5(4) . . ?
F5 C74 C75 118.8(4) . . ?
C73 C74 C75 120.7(4) . . ?
F6 C75 C76 119.9(4) . . ?
F6 C75 C74 117.1(4) . . ?
C76 C75 C74 123.0(3) . . ?
C75 C76 C77 116.9(3) . . ?
C75 C76 H76 121.6 . . ?
C77 C76 H76 121.6 . . ?
C72 C77 C76 119.4(3) . . ?
C72 C77 C78 109.0(3) . . ?
C76 C77 C78 131.5(3) . . ?
C79 C78 C70 128.0(3) . . ?
C79 C78 C77 124.8(3) . . ?
C70 C78 C77 107.2(3) . . ?
C78 C79 C81 125.0(3) . . ?
C78 C79 C80 121.9(4) . . ?
C81 C79 C80 113.1(3) . . ?
N7 C80 C79 179.0(5) . . ?
N8 C81 C79 177.5(4) . . ?
N6 C82 C83B 118.9(4) . . ?
N6 C82 C83A 113.3(3) . . ?
N6 C82 H82A 108.9 . . ?
C83A C82 H82A 108.9 . . ?
N6 C82 H82B 108.9 . . ?
C83A C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
N6 C82 H82C 107.6 . . ?
C83B C82 H82C 107.6 . . ?
N6 C82 H82D 107.6 . . ?
C83B C82 H82D 107.6 . . ?
H82C C82 H82D 107.0 . . ?
C82 C83A C84A 108.6(5) . . ?
C82 C83A C88A 115.5(7) . . ?
C84A C83A C88A 109.8(7) . . ?
C82 C83A H83A 107.6 . . ?
C84A C83A H83A 107.6 . . ?
C88A C83A H83A 107.6 . . ?
C82 C83B C84B 109.9(8) . . ?
C82 C83B C88B 107.2(8) . . ?
C84B C83B C88B 120.6(13) . . ?
C82 C83B H83B 106.1 . . ?
C84B C83B H83B 106.1 . . ?
C88B C83B H83B 106.1 . . ?
C85A C84A C83A 116.9(6) . . ?
C85A C84A H84A 108.1 . . ?
C83A C84A H84A 108.1 . . ?
C85A C84A H84B 108.1 . . ?
C83A C84A H84B 108.1 . . ?
H84A C84A H84B 107.3 . . ?
C85B C84B C83B 112.9(11) . . ?
C85B C84B H84C 109.0 . . ?
C83B C84B H84C 109.0 . . ?
C85B C84B H84D 109.0 . . ?
C83B C84B H84D 109.0 . . ?
H84C C84B H84D 107.8 . . ?
C84A C85A C86A 115.5(12) . . ?
C84A C85A H85A 108.4 . . ?
C86A C85A H85A 108.4 . . ?
C84A C85A H85B 108.4 . . ?
C86A C85A H85B 108.4 . . ?
H85A C85A H85B 107.5 . . ?
C84B C85B C86B 106.8(18) . . ?
C84B C85B H85C 110.4 . . ?
C86B C85B H85C 110.4 . . ?
C84B C85B H85D 110.4 . . ?
C86B C85B H85D 110.4 . . ?
H85C C85B H85D 108.6 . . ?
C87A C86A C85A 120.2(15) . . ?
C87A C86A H86A 107.3 . . ?
C85A C86A H86A 107.3 . . ?
C87A C86A H86B 107.3 . . ?
C85A C86A H86B 107.3 . . ?
H86A C86A H86B 106.9 . . ?
C87B C86B C85B 103(2) . . ?
C87B C86B H86C 111.1 . . ?
C85B C86B H86C 111.1 . . ?
C87B C86B H86D 111.1 . . ?
C85B C86B H86D 111.1 . . ?
H86C C86B H86D 109.1 . . ?
C86A C87A H87A 109.5 . . ?
C86A C87A H87B 109.5 . . ?
H87A C87A H87B 109.5 . . ?
C86A C87A H87C 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C86B C87B H87D 109.5 . . ?
C86B C87B H87E 109.5 . . ?
H87D C87B H87E 109.5 . . ?
C86B C87B H87F 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C83A C88A C89A 107.5(10) . . ?
C83A C88A H88A 110.2 . . ?
C89A C88A H88A 110.2 . . ?
C83A C88A H88B 110.2 . . ?
C89A C88A H88B 110.2 . . ?
H88A C88A H88B 108.5 . . ?
C89B C88B C83B 119.4(14) . . ?
C89B C88B H88C 107.5 . . ?
C83B C88B H88C 107.5 . . ?
C89B C88B H88D 107.5 . . ?
C83B C88B H88D 107.5 . . ?
H88C C88B H88D 107.0 . . ?
C90A C89A C88A 107.7(10) . . ?
C90A C89A H89A 110.2 . . ?
C88A C89A H89A 110.2 . . ?
C90A C89A H89B 110.2 . . ?
C88A C89A H89B 110.2 . . ?
H89A C89A H89B 108.5 . . ?
C88B C89B C90B 127.9(18) . . ?
C88B C89B H89C 105.3 . . ?
C90B C89B H89C 105.3 . . ?
C88B C89B H89D 105.3 . . ?
C90B C89B H89D 105.3 . . ?
H89C C89B H89D 106.0 . . ?
C91A C90A C89A 138.7(14) . . ?
C91A C90A H90A 102.4 . . ?
C89A C90A H90A 102.4 . . ?
C91A C90A H90B 102.4 . . ?
C89A C90A H90B 102.4 . . ?
H90A C90A H90B 104.9 . . ?
C91B C90B C89B 88.9(13) . . ?
C91B C90B H90C 113.8 . . ?
C89B C90B H90C 113.8 . . ?
C91B C90B H90D 113.8 . . ?
C89B C90B H90D 113.8 . . ?
H90C C90B H90D 111.1 . . ?
C90A C91A C92A 126.0(12) . . ?
C90A C91A H91A 105.8 . . ?
C92A C91A H91A 105.8 . . ?
C90A C91A H91B 105.8 . . ?
C92A C91A H91B 105.8 . . ?
H91A C91A H91B 106.2 . . ?
C90B C91B C92B 97.6(14) . . ?
C90B C91B H91C 112.2 . . ?
C92B C91B H91C 112.2 . . ?
C90B C91B H91D 112.2 . . ?
C92B C91B H91D 112.2 . . ?
H91C C91B H91D 109.8 . . ?
C93A C92A C91A 116.5(13) . . ?
C93A C92A H92A 108.2 . . ?
C91A C92A H92A 108.2 . . ?
C93A C92A H92B 108.2 . . ?
C91A C92A H92B 108.2 . . ?
H92A C92A H92B 107.3 . . ?
C93B C92B C91B 117.9(17) . . ?
C93B C92B H92C 107.8 . . ?
C91B C92B H92C 107.8 . . ?
C93B C92B H92D 107.8 . . ?
C91B C92B H92D 107.8 . . ?
H92C C92B H92D 107.2 . . ?
C92A C93A H93A 109.5 . . ?
C92A C93A H93B 109.5 . . ?
H93A C93A H93B 109.5 . . ?
C92A C93A H93C 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
C92B C93B H93D 109.5 . . ?
C92B C93B H93E 109.5 . . ?
H93D C93B H93E 109.5 . . ?
C92B C93B H93F 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
C67 C94 C95 112.9(3) . . ?
C67 C94 H94A 109.0 . . ?
C95 C94 H94A 109.0 . . ?
C67 C94 H94B 109.0 . . ?
C95 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C94 C95 C96 114.2(4) . . ?
C94 C95 H95A 108.7 . . ?
C96 C95 H95A 108.7 . . ?
C94 C95 H95B 108.7 . . ?
C96 C95 H95B 108.7 . . ?
H95A C95 H95B 107.6 . . ?
C97 C96 C95 113.6(4) . . ?
C97 C96 H96A 108.8 . . ?
C95 C96 H96A 108.8 . . ?
C97 C96 H96B 108.8 . . ?
C95 C96 H96B 108.8 . . ?
H96A C96 H96B 107.7 . . ?
C96 C97 C98 115.0(4) . . ?
C96 C97 H97A 108.5 . . ?
C98 C97 H97A 108.5 . . ?
C96 C97 H97B 108.5 . . ?
C98 C97 H97B 108.5 . . ?
H97A C97 H97B 107.5 . . ?
C99 C98 C97 113.3(4) . . ?
C99 C98 H98A 108.9 . . ?
C97 C98 H98A 108.9 . . ?
C99 C98 H98B 108.9 . . ?
C97 C98 H98B 108.9 . . ?
H98A C98 H98B 107.7 . . ?
C98 C99 C100 115.1(5) . . ?
C98 C99 H99A 108.5 . . ?
C100 C99 H99A 108.5 . . ?
C98 C99 H99B 108.5 . . ?
C100 C99 H99B 108.5 . . ?
H99A C99 H99B 107.5 . . ?
C101 C100 C99 113.2(5) . . ?
C101 C100 H10A 108.9 . . ?
C99 C100 H10A 108.9 . . ?
C101 C100 H10B 108.9 . . ?
C99 C100 H10B 108.9 . . ?
H10A C100 H10B 107.8 . . ?
C100 C101 C102 117.1(5) . . ?
C100 C101 H10C 108.0 . . ?
C102 C101 H10C 108.0 . . ?
C100 C101 H10D 108.0 . . ?
C102 C101 H10D 108.0 . . ?
H10C C101 H10D 107.3 . . ?
C101 C102 C103 114.0(5) . . ?
C101 C102 H10E 108.8 . . ?
C103 C102 H10E 108.8 . . ?
C101 C102 H10F 108.8 . . ?
C103 C102 H10F 108.8 . . ?
H10E C102 H10F 107.6 . . ?
C104 C103 C102 115.4(7) . . ?
C104 C103 H10G 108.4 . . ?
C102 C103 H10G 108.4 . . ?
C104 C103 H10H 108.4 . . ?
C102 C103 H10H 108.4 . . ?
H10G C103 H10H 107.5 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
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
Cl1 C105 1.752(6) . ?
Cl2 C105 1.724(6) . ?
Cl3 C105 1.730(6) . ?
C105 H105 1.0000 . ?
S1 C12 1.738(3) . ?
S1 C14 1.762(3) . ?
S2 C13 1.711(3) . ?
S2 C16 1.771(3) . ?
F1A C5A 1.322(6) . ?
F1B C5B 1.303(13) . ?
F2 C22 1.347(5) . ?
F3 C23 1.343(4) . ?
O1 C19 1.221(4) . ?
N1 C7 1.334(4) . ?
N1 C8 1.348(4) . ?
N2 C11 1.395(4) . ?
N2 C10 1.400(4) . ?
N2 C30 1.473(4) . ?
N3 C28 1.148(5) . ?
N4 C29 1.151(5) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C7 1.497(6) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C7 1.476(11) . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C7 C7 1.446(6) 2_655 ?
C8 C8 1.404(6) 2_655 ?
C8 C9 1.429(4) . ?
C9 C12 1.419(4) . ?
C9 C10 1.424(4) . ?
C10 C10 1.436(5) 2_655 ?
C11 C12 1.384(4) . ?
C11 C13 1.416(4) . ?
C13 C14 1.401(4) . ?
C14 C15 1.406(4) . ?
C15 C16 1.404(5) . ?
C15 C42A 1.514(7) . ?
C15 C42B 1.538(13) . ?
C16 C17 1.425(4) . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C26 1.468(4) . ?
C18 C19 1.481(5) . ?
C19 C20 1.471(5) . ?
C20 C21 1.386(5) . ?
C20 C25 1.392(5) . ?
C21 C22 1.371(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(6) . ?
C23 C24 1.375(6) . ?
C24 C25 1.404(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.500(5) . ?
C26 C27 1.364(5) . ?
C27 C28 1.436(5) . ?
C27 C29 1.440(6) . ?
C30 C31 1.535(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32A 1.534(14) . ?
C31 C36A 1.536(15) . ?
C31 C32B 1.541(15) . ?
C31 C36B 1.543(15) . ?
C31 H31 1.0000 . ?
C31 H31A 1.0000 . ?
C32A C33A 1.525(15) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B C33B 1.520(15) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33A C34A 1.536(15) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33B C34B 1.516(17) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34A C35A 1.497(14) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34B C35B 1.515(17) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A C37A 1.531(15) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36B C37B 1.510(16) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37A C38A 1.522(16) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37B C38B 1.541(15) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38A C39A 1.508(16) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38B C39B 1.483(14) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39A C40A 1.477(19) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39B C40B 1.580(15) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40A C41A 1.524(15) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40B C41B 1.415(14) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42A C43A 1.530(9) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42B C43B 1.498(16) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43A C44A 1.509(10) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43B C44B 1.496(16) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44A C45A 1.531(10) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44B C45B 1.531(16) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45A C46A 1.545(11) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45B C46B 1.516(15) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46A C47A 1.502(11) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46B C47B 1.532(16) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47A C48A 1.511(12) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47B C48B 1.501(16) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48A C49A 1.492(13) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48B C49B 1.505(17) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49A C50A 1.502(13) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49B C50B 1.534(18) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50A C51A 1.473(15) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50B C51B 1.516(19) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51A C52A 1.559(15) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51B C52B 1.569(19) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
S3 C63 1.734(3) . ?
S3 C66 1.754(3) . ?
S4 C65 1.714(3) . ?
S4 C68 1.771(3) . ?
F4 C57 1.375(4) . ?
F5 C74 1.348(5) . ?
F6 C75 1.348(4) . ?
O2 C71 1.227(4) . ?
N5 C59 1.331(4) . ?
N5 C60 1.352(4) . ?
N6 C64 1.392(4) . ?
N6 C62 1.396(4) . ?
N6 C82 1.475(4) . ?
N7 C80 1.146(5) . ?
N8 C81 1.145(6) . ?
C53 C54 1.383(5) . ?
C53 C58 1.400(5) . ?
C53 C59 1.501(4) . ?
C54 C55 1.396(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.361(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(5) . ?
C58 H58 0.9500 . ?
C59 C59 1.430(6) 2_656 ?
C60 C60 1.404(6) 2_656 ?
C60 C61 1.423(4) . ?
C61 C63 1.412(4) . ?
C61 C62 1.424(4) . ?
C62 C62 1.446(6) 2_656 ?
C63 C64 1.384(5) . ?
C64 C65 1.414(4) . ?
C65 C66 1.406(4) . ?
C66 C67 1.403(4) . ?
C67 C68 1.416(5) . ?
C67 C94 1.507(5) . ?
C68 C69 1.423(4) . ?
C69 C70 1.373(5) . ?
C69 H69 0.9500 . ?
C70 C78 1.470(4) . ?
C70 C71 1.475(5) . ?
C71 C72 1.477(5) . ?
C72 C73 1.384(5) . ?
C72 C77 1.393(5) . ?
C73 C74 1.376(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.392(6) . ?
C75 C76 1.373(6) . ?
C76 C77 1.401(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.491(5) . ?
C78 C79 1.370(5) . ?
C79 C81 1.429(6) . ?
C79 C80 1.442(5) . ?
C82 C83B 1.496(9) . ?
C82 C83A 1.520(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 H82C 0.9900 . ?
C82 H82D 0.9900 . ?
C83A C84A 1.541(8) . ?
C83A C88A 1.558(11) . ?
C83A H83A 1.0000 . ?
C83B C84B 1.527(12) . ?
C83B C88B 1.610(14) . ?
C83B H83B 1.0000 . ?
C84A C85A 1.525(8) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C84B C85B 1.503(12) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85A C86A 1.541(12) . ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
C85B C86B 1.544(19) . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C86A C87A 1.524(13) . ?
C86A H86A 0.9900 . ?
C86A H86B 0.9900 . ?
C86B C87B 1.499(18) . ?
C86B H86C 0.9900 . ?
C86B H86D 0.9900 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88A C89A 1.561(13) . ?
C88A H88A 0.9900 . ?
C88A H88B 0.9900 . ?
C88B C89B 1.457(16) . ?
C88B H88C 0.9900 . ?
C88B H88D 0.9900 . ?
C89A C90A 1.520(13) . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C89B C90B 1.520(16) . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C90A C91A 1.398(12) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C90B C91B 1.488(17) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C91A C92A 1.475(13) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C91B C92B 1.514(16) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C92A C93A 1.426(13) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C92B C93B 1.438(16) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C93A H93A 0.9800 . ?
C93A H93B 0.9800 . ?
C93A H93C 0.9800 . ?
C93B H93D 0.9800 . ?
C93B H93E 0.9800 . ?
C93B H93F 0.9800 . ?
C94 C95 1.516(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.521(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.518(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.539(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.500(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.529(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.495(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.498(7) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.520(8) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.459(9) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
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
C6A C1A C2A C3A 0.0 . . . . ?
C7 C1A C2A C3A -173.2(7) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A F1A 179.8(7) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
F1A C5A C6A C1A -179.8(7) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C7 C1A C6A C5A 173.7(7) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7 C1B C2B C3B -176.9(13) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B F1B 176.6(14) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
F1B C5B C6B C1B -176.7(14) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C7 C1B C6B C5B 176.9(14) . . . . ?
C8 N1 C7 C7 2.0(6) . . . 2_655 ?
C8 N1 C7 C1B -176.8(10) . . . . ?
C8 N1 C7 C1A -176.5(5) . . . . ?
C2B C1B C7 N1 121.5(10) . . . . ?
C6B C1B C7 N1 -55.5(11) . . . . ?
C2B C1B C7 C7 -57.3(13) . . . 2_655 ?
C6B C1B C7 C7 125.8(9) . . . 2_655 ?
C2A C1A C7 N1 139.3(5) . . . . ?
C6A C1A C7 N1 -34.2(7) . . . . ?
C2A C1A C7 C7 -39.1(8) . . . 2_655 ?
C6A C1A C7 C7 147.4(5) . . . 2_655 ?
C7 N1 C8 C8 1.8(6) . . . 2_655 ?
C7 N1 C8 C9 -179.9(3) . . . . ?
N1 C8 C9 C12 1.2(6) . . . . ?
C8 C8 C9 C12 179.6(4) 2_655 . . . ?
N1 C8 C9 C10 -178.1(3) . . . . ?
C8 C8 C9 C10 0.2(6) 2_655 . . . ?
C11 N2 C10 C9 0.5(3) . . . . ?
C30 N2 C10 C9 152.6(3) . . . . ?
C11 N2 C10 C10 177.8(5) . . . 2_655 ?
C30 N2 C10 C10 -30.1(7) . . . 2_655 ?
C12 C9 C10 N2 -1.3(4) . . . . ?
C8 C9 C10 N2 178.2(3) . . . . ?
C12 C9 C10 C10 -179.1(4) . . . 2_655 ?
C8 C9 C10 C10 0.4(6) . . . 2_655 ?
C10 N2 C11 C12 0.5(4) . . . . ?
C30 N2 C11 C12 -154.9(3) . . . . ?
C10 N2 C11 C13 -177.7(4) . . . . ?
C30 N2 C11 C13 27.0(6) . . . . ?
N2 C11 C12 C9 -1.3(4) . . . . ?
C13 C11 C12 C9 177.3(3) . . . . ?
N2 C11 C12 S1 178.5(2) . . . . ?
C13 C11 C12 S1 -2.9(4) . . . . ?
C10 C9 C12 C11 1.5(4) . . . . ?
C8 C9 C12 C11 -177.9(3) . . . . ?
C10 C9 C12 S1 -178.2(3) . . . . ?
C8 C9 C12 S1 2.4(6) . . . . ?
C14 S1 C12 C11 2.4(3) . . . . ?
C14 S1 C12 C9 -177.9(4) . . . . ?
C12 C11 C13 C14 1.8(4) . . . . ?
N2 C11 C13 C14 179.9(4) . . . . ?
C12 C11 C13 S2 -174.0(3) . . . . ?
N2 C11 C13 S2 4.1(7) . . . . ?
C16 S2 C13 C14 1.6(3) . . . . ?
C16 S2 C13 C11 177.3(4) . . . . ?
C11 C13 C14 C15 -178.2(3) . . . . ?
S2 C13 C14 C15 -1.3(4) . . . . ?
C11 C13 C14 S1 0.0(4) . . . . ?
S2 C13 C14 S1 176.85(18) . . . . ?
C12 S1 C14 C13 -1.3(3) . . . . ?
C12 S1 C14 C15 176.4(4) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
S1 C14 C15 C16 -177.5(3) . . . . ?
C13 C14 C15 C42A 175.2(5) . . . . ?
S1 C14 C15 C42A -2.5(7) . . . . ?
C13 C14 C15 C42B -167.8(9) . . . . ?
S1 C14 C15 C42B 14.5(10) . . . . ?
C14 C15 C16 C17 -179.1(3) . . . . ?
C42A C15 C16 C17 5.9(7) . . . . ?
C42B C15 C16 C17 -11.9(10) . . . . ?
C14 C15 C16 S2 1.0(4) . . . . ?
C42A C15 C16 S2 -174.0(4) . . . . ?
C42B C15 C16 S2 168.2(9) . . . . ?
C13 S2 C16 C15 -1.5(3) . . . . ?
C13 S2 C16 C17 178.6(3) . . . . ?
C15 C16 C17 C18 179.8(4) . . . . ?
S2 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C26 -176.5(4) . . . . ?
C16 C17 C18 C19 2.5(7) . . . . ?
C17 C18 C19 O1 3.6(7) . . . . ?
C26 C18 C19 O1 -177.2(4) . . . . ?
C17 C18 C19 C20 -177.4(4) . . . . ?
C26 C18 C19 C20 1.8(4) . . . . ?
O1 C19 C20 C21 1.7(7) . . . . ?
C18 C19 C20 C21 -177.4(4) . . . . ?
O1 C19 C20 C25 179.5(4) . . . . ?
C18 C19 C20 C25 0.5(4) . . . . ?
C25 C20 C21 C22 1.5(6) . . . . ?
C19 C20 C21 C22 179.0(4) . . . . ?
C20 C21 C22 F2 -179.6(4) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
F2 C22 C23 F3 -1.7(6) . . . . ?
C21 C22 C23 F3 178.6(4) . . . . ?
F2 C22 C23 C24 178.5(4) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
F3 C23 C24 C25 -179.2(3) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C21 C20 C25 C24 -2.0(6) . . . . ?
C19 C20 C25 C24 -179.9(3) . . . . ?
C21 C20 C25 C26 175.4(4) . . . . ?
C19 C20 C25 C26 -2.5(4) . . . . ?
C23 C24 C25 C20 0.9(6) . . . . ?
C23 C24 C25 C26 -175.8(4) . . . . ?
C17 C18 C26 C27 -6.4(7) . . . . ?
C19 C18 C26 C27 174.4(4) . . . . ?
C17 C18 C26 C25 175.9(4) . . . . ?
C19 C18 C26 C25 -3.2(4) . . . . ?
C20 C25 C26 C27 -174.2(4) . . . . ?
C24 C25 C26 C27 2.8(7) . . . . ?
C20 C25 C26 C18 3.6(4) . . . . ?
C24 C25 C26 C18 -179.4(4) . . . . ?
C18 C26 C27 C28 178.9(4) . . . . ?
C25 C26 C27 C28 -3.8(6) . . . . ?
C18 C26 C27 C29 -4.3(7) . . . . ?
C25 C26 C27 C29 173.0(4) . . . . ?
C11 N2 C30 C31 97.6(3) . . . . ?
C10 N2 C30 C31 -51.4(4) . . . . ?
N2 C30 C31 C32A -47.1(14) . . . . ?
N2 C30 C31 C36A -175(3) . . . . ?
N2 C30 C31 C32B -180(3) . . . . ?
N2 C30 C31 C36B -53.2(15) . . . . ?
C30 C31 C32A C33A -67(4) . . . . ?
C36A C31 C32A C33A 58(5) . . . . ?
C30 C31 C32B C33B -174(4) . . . . ?
C36B C31 C32B C33B 60(6) . . . . ?
C31 C32A C33A C34A 166(3) . . . . ?
C31 C32B C33B C34B -177(4) . . . . ?
C32A C33A C34A C35A 179(3) . . . . ?
C32B C33B C34B C35B -179(5) . . . . ?
C32A C31 C36A C37A 56(5) . . . . ?
C30 C31 C36A C37A -177(3) . . . . ?
C30 C31 C36B C37B -74(5) . . . . ?
C32B C31 C36B C37B 49(6) . . . . ?
C31 C36A C37A C38A 165(4) . . . . ?
C31 C36B C37B C38B 159(4) . . . . ?
C36A C37A C38A C39A 173(4) . . . . ?
C36B C37B C38B C39B -180(4) . . . . ?
C37A C38A C39A C40A -169(4) . . . . ?
C37B C38B C39B C40B -167(2) . . . . ?
C38A C39A C40A C41A -85(4) . . . . ?
C38B C39B C40B C41B -30(2) . . . . ?
C16 C15 C42A C43A -87.4(10) . . . . ?
C14 C15 C42A C43A 98.2(9) . . . . ?
C16 C15 C42B C43B -86(3) . . . . ?
C14 C15 C42B C43B 80(3) . . . . ?
C15 C42A C43A C44A -173.2(8) . . . . ?
C15 C42B C43B C44B 178(2) . . . . ?
C42A C43A C44A C45A 177.1(10) . . . . ?
C42B C43B C44B C45B 171(2) . . . . ?
C43A C44A C45A C46A -177.4(9) . . . . ?
C43B C44B C45B C46B 169.4(19) . . . . ?
C44A C45A C46A C47A 177.3(10) . . . . ?
C44B C45B C46B C47B 63(3) . . . . ?
C45A C46A C47A C48A -179.9(10) . . . . ?
C45B C46B C47B C48B 162(2) . . . . ?
C46A C47A C48A C49A 76.8(14) . . . . ?
C46B C47B C48B C49B 173(2) . . . . ?
C47A C48A C49A C50A 176.9(12) . . . . ?
C47B C48B C49B C50B 163(3) . . . . ?
C48A C49A C50A C51A -172.1(14) . . . . ?
C48B C49B C50B C51B -179(3) . . . . ?
C49A C50A C51A C52A -177.9(14) . . . . ?
C49B C50B C51B C52B 178(3) . . . . ?
C58 C53 C54 C55 0.6(6) . . . . ?
C59 C53 C54 C55 173.8(4) . . . . ?
C53 C54 C55 C56 -0.3(6) . . . . ?
C54 C55 C56 C57 0.3(7) . . . . ?
C55 C56 C57 F4 -178.9(4) . . . . ?
C55 C56 C57 C58 -0.6(7) . . . . ?
C56 C57 C58 C53 0.9(6) . . . . ?
F4 C57 C58 C53 179.2(3) . . . . ?
C54 C53 C58 C57 -0.9(6) . . . . ?
C59 C53 C58 C57 -174.5(3) . . . . ?
C60 N5 C59 C59 -4.2(6) . . . 2_656 ?
C60 N5 C59 C53 173.2(3) . . . . ?
C54 C53 C59 N5 -141.1(4) . . . . ?
C58 C53 C59 N5 32.3(5) . . . . ?
C54 C53 C59 C59 36.2(7) . . . 2_656 ?
C58 C53 C59 C59 -150.4(5) . . . 2_656 ?
C59 N5 C60 C60 -3.7(6) . . . 2_656 ?
C59 N5 C60 C61 177.6(3) . . . . ?
N5 C60 C61 C63 -3.8(6) . . . . ?
C60 C60 C61 C63 177.4(4) 2_656 . . . ?
N5 C60 C61 C62 175.5(4) . . . . ?
C60 C60 C61 C62 -3.3(7) 2_656 . . . ?
C64 N6 C62 C61 -1.0(4) . . . . ?
C82 N6 C62 C61 -157.3(4) . . . . ?
C64 N6 C62 C62 -177.0(5) . . . 2_656 ?
C82 N6 C62 C62 26.7(8) . . . 2_656 ?
C63 C61 C62 N6 1.1(4) . . . . ?
C60 C61 C62 N6 -178.3(3) . . . . ?
C63 C61 C62 C62 177.9(4) . . . 2_656 ?
C60 C61 C62 C62 -1.6(6) . . . 2_656 ?
C60 C61 C63 C64 178.6(4) . . . . ?
C62 C61 C63 C64 -0.8(4) . . . . ?
C60 C61 C63 S3 -3.2(7) . . . . ?
C62 C61 C63 S3 177.4(4) . . . . ?
C66 S3 C63 C64 -1.7(3) . . . . ?
C66 S3 C63 C61 -179.8(5) . . . . ?
C61 C63 C64 N6 0.2(4) . . . . ?
S3 C63 C64 N6 -178.5(3) . . . . ?
C61 C63 C64 C65 -179.1(3) . . . . ?
S3 C63 C64 C65 2.2(4) . . . . ?
C62 N6 C64 C63 0.5(4) . . . . ?
C82 N6 C64 C63 159.8(3) . . . . ?
C62 N6 C64 C65 179.6(4) . . . . ?
C82 N6 C64 C65 -21.1(6) . . . . ?
C63 C64 C65 C66 -1.6(5) . . . . ?
N6 C64 C65 C66 179.4(4) . . . . ?
C63 C64 C65 S4 173.8(3) . . . . ?
N6 C64 C65 S4 -5.3(8) . . . . ?
C68 S4 C65 C66 -1.2(3) . . . . ?
C68 S4 C65 C64 -176.5(4) . . . . ?
C64 C65 C66 C67 177.9(3) . . . . ?
S4 C65 C66 C67 1.3(4) . . . . ?
C64 C65 C66 S3 0.3(4) . . . . ?
S4 C65 C66 S3 -176.3(2) . . . . ?
C63 S3 C66 C67 -176.2(4) . . . . ?
C63 S3 C66 C65 0.8(3) . . . . ?
C65 C66 C67 C68 -0.7(5) . . . . ?
S3 C66 C67 C68 176.3(3) . . . . ?
C65 C66 C67 C94 176.8(3) . . . . ?
S3 C66 C67 C94 -6.2(6) . . . . ?
C66 C67 C68 C69 -180.0(3) . . . . ?
C94 C67 C68 C69 2.7(6) . . . . ?
C66 C67 C68 S4 -0.2(4) . . . . ?
C94 C67 C68 S4 -177.6(3) . . . . ?
C65 S4 C68 C67 0.8(3) . . . . ?
C65 S4 C68 C69 -179.4(4) . . . . ?
C67 C68 C69 C70 177.9(4) . . . . ?
S4 C68 C69 C70 -1.9(7) . . . . ?
C68 C69 C70 C78 178.5(4) . . . . ?
C68 C69 C70 C71 -3.3(7) . . . . ?
C69 C70 C71 O2 1.0(7) . . . . ?
C78 C70 C71 O2 179.5(4) . . . . ?
C69 C70 C71 C72 -178.6(4) . . . . ?
C78 C70 C71 C72 -0.1(4) . . . . ?
O2 C71 C72 C73 -3.9(7) . . . . ?
C70 C71 C72 C73 175.7(4) . . . . ?
O2 C71 C72 C77 178.8(4) . . . . ?
C70 C71 C72 C77 -1.6(4) . . . . ?
C77 C72 C73 C74 -1.3(6) . . . . ?
C71 C72 C73 C74 -178.3(4) . . . . ?
C72 C73 C74 F5 179.3(4) . . . . ?
C72 C73 C74 C75 -1.4(6) . . . . ?
F5 C74 C75 F6 2.0(6) . . . . ?
C73 C74 C75 F6 -177.3(4) . . . . ?
F5 C74 C75 C76 -178.4(4) . . . . ?
C73 C74 C75 C76 2.3(7) . . . . ?
F6 C75 C76 C77 179.1(3) . . . . ?
C74 C75 C76 C77 -0.5(6) . . . . ?
C73 C72 C77 C76 3.1(6) . . . . ?
C71 C72 C77 C76 -179.4(3) . . . . ?
C73 C72 C77 C78 -174.8(4) . . . . ?
C71 C72 C77 C78 2.7(4) . . . . ?
C75 C76 C77 C72 -2.2(6) . . . . ?
C75 C76 C77 C78 175.3(4) . . . . ?
C69 C70 C78 C79 3.1(7) . . . . ?
C71 C70 C78 C79 -175.4(4) . . . . ?
C69 C70 C78 C77 -179.9(4) . . . . ?
C71 C70 C78 C77 1.6(4) . . . . ?
C72 C77 C78 C79 174.5(4) . . . . ?
C76 C77 C78 C79 -3.2(7) . . . . ?
C72 C77 C78 C70 -2.7(4) . . . . ?
C76 C77 C78 C70 179.7(4) . . . . ?
C70 C78 C79 C81 3.4(7) . . . . ?
C77 C78 C79 C81 -173.1(4) . . . . ?
C70 C78 C79 C80 -178.4(4) . . . . ?
C77 C78 C79 C80 5.0(6) . . . . ?
C64 N6 C82 C83B -54.8(6) . . . . ?
C62 N6 C82 C83B 98.9(6) . . . . ?
C64 N6 C82 C83A -96.8(4) . . . . ?
C62 N6 C82 C83A 56.9(5) . . . . ?
N6 C82 C83A C84A 178.3(4) . . . . ?
N6 C82 C83A C88A 54.6(6) . . . . ?
N6 C82 C83B C84B -175.3(7) . . . . ?
N6 C82 C83B C88B -42.5(13) . . . . ?
C82 C83A C84A C85A -78.7(8) . . . . ?
C88A C83A C84A C85A 48.4(9) . . . . ?
C82 C83B C84B C85B -136.5(13) . . . . ?
C88B C83B C84B C85B 98.0(16) . . . . ?
C83A C84A C85A C86A -177(5) . . . . ?
C83B C84B C85B C86B -175(7) . . . . ?
C84A C85A C86A C87A 173(6) . . . . ?
C84B C85B C86B C87B -174(7) . . . . ?
C82 C83A C88A C89A -178.4(7) . . . . ?
C84A C83A C88A C89A 58.5(9) . . . . ?
C82 C83B C88B C89B 173.9(19) . . . . ?
C84B C83B C88B C89B -59(3) . . . . ?
C83A C88A C89A C90A 169.0(9) . . . . ?
C83B C88B C89B C90B -122(3) . . . . ?
C88A C89A C90A C91A 138.3(16) . . . . ?
C88B C89B C90B C91B 152(2) . . . . ?
C89A C90A C91A C92A -61(3) . . . . ?
C89B C90B C91B C92B 161.7(17) . . . . ?
C90A C91A C92A C93A -91.3(19) . . . . ?
C90B C91B C92B C93B 128(2) . . . . ?
C66 C67 C94 C95 -95.9(5) . . . . ?
C68 C67 C94 C95 81.2(5) . . . . ?
C67 C94 C95 C96 162.2(4) . . . . ?
C94 C95 C96 C97 -76.6(6) . . . . ?
C95 C96 C97 C98 -166.0(5) . . . . ?
C96 C97 C98 C99 176.4(5) . . . . ?
C97 C98 C99 C100 174.9(4) . . . . ?
C98 C99 C100 C101 179.9(5) . . . . ?
C99 C100 C101 C102 172.8(5) . . . . ?
C100 C101 C102 C103 -177.8(5) . . . . ?
C101 C102 C103 C104 176.1(6) . . . . ?
