#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:46:00 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568040.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_1568040
loop_
_publ_author_name
'Mirabella, Chiara F. M.'
'Aragay, Gemma'
'Ballester, Pablo'
_publ_section_title
;
 Influence of the solvent in the self-assembly and binding properties of
 [1 + 1] tetra-imine bis-calix[4]pyrrole cages.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              186
_journal_page_last               195
_journal_paper_doi               10.1039/d2sc05311j
_journal_volume                  14
_journal_year                    2022
_chemical_formula_sum            'C156 H133.5 Cl4.5 F6 N13 O9'
_chemical_formula_weight         2607.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.029(6)
_cell_angle_beta                 94.298(6)
_cell_angle_gamma                105.192(7)
_cell_formula_units_Z            2
_cell_length_a                   15.6935(12)
_cell_length_b                   17.9065(14)
_cell_length_c                   25.3093(16)
_cell_measurement_reflns_used    8120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9380
_cell_measurement_theta_min      2.4060
_cell_volume                     6649.5(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.46a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.46a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.46a (Rigaku OD, 2022)'
_computing_molecular_graphics
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Sir2019
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2232
_diffrn_reflns_av_unetI/netI     0.1756
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89008
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.197
_diffrn_reflns_theta_max         24.197
_diffrn_reflns_theta_min         2.332
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2726
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1929
_refine_ls_number_reflns         20431
_refine_ls_number_restraints     446
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.2282
_refine_ls_R_factor_gt           0.1279
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1319P)²+25.8922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.3425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9691
_reflns_number_total             20431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05311j2.cif
_cod_data_source_block           CM20R27_1-6-1c
_cod_depositor_comments          'Adding full bibliography for 1568040.cif.'
_cod_original_formula_sum        'C156 H133.50 Cl4.50 F6 N13 O9'
_cod_database_code               1568040
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C2 C 0.6826(5) 1.2604(4) 0.4690(3) 0.0330(18) Uani 1 1 d . . . . .
H2 H 0.733218 1.276878 0.496165 0.040 Uiso 1 1 calc R U . . .
N3 N 0.5493(4) 1.1465(3) 0.2016(3) 0.0294(14) Uani 1 1 d . . . . .
H3A H 0.535505 1.129300 0.230831 0.035 Uiso 1 1 calc R U . . .
O3 O 0.2247(5) 1.2815(4) -0.0054(3) 0.072(2) Uani 1 1 d . . . . .
C3 C 0.6073(5) 1.2909(4) 0.4707(3) 0.0347(19) Uani 1 1 d . . . . .
H3 H 0.599320 1.331187 0.499267 0.042 Uiso 1 1 calc R U . . .
N4 N 0.6874(4) 1.1102(3) 0.2950(3) 0.0288(14) Uani 1 1 d . . . . .
H4 H 0.633040 1.079616 0.293886 0.035 Uiso 1 1 calc R U . . .
N5 N 0.2046(4) 0.9458(4) 0.3901(3) 0.0502(19) Uani 1 1 d . . . . .
O4 O 0.2315(8) 1.1569(5) -0.0042(4) 0.134(5) Uani 1 1 d . . . . .
C4 C 0.5482(5) 1.2523(4) 0.4240(3) 0.0307(18) Uani 1 1 d . . . . .
O5 O 0.9833(5) 1.0027(5) 0.0628(3) 0.0740(18) Uani 1 1 d . U . . .
C5 C 0.4542(5) 1.2559(4) 0.4039(3) 0.0302(18) Uani 1 1 d . . . . .
N6 N 0.1553(4) 0.8989(4) 0.1785(3) 0.0397(17) Uani 1 1 d . . . . .
O6 O 0.9786(4) 0.9874(3) 0.1488(3) 0.0481(15) Uani 1 1 d . . . . .
C6 C 0.3841(4) 1.1755(4) 0.4016(3) 0.0295(18) Uani 1 1 d . . . . .
N7 N 0.4478(4) 0.7622(4) 0.1655(3) 0.0480(19) Uani 1 1 d . . . . .
O7 O 1.1001(4) 1.1536(5) 0.5111(3) 0.074(2) Uani 1 1 d . . . . .
C7 C 0.4014(5) 1.1235(4) 0.4328(3) 0.0336(19) Uani 1 1 d . . . . .
H7 H 0.454996 1.139114 0.457558 0.040 Uiso 1 1 calc R U . . .
N8 N 0.5123(6) 0.8261(5) 0.4060(4) 0.067(2) Uani 1 1 d . . . . .
O8 O 1.0430(4) 1.0770(3) 0.4257(3) 0.0468(15) Uani 1 1 d . . . . .
C8 C 0.3400(5) 1.0482(5) 0.4279(4) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.353918 1.013281 0.448573 0.052 Uiso 1 1 calc R U . . .
N9 N -0.1550(4) 0.4274(3) 0.2873(3) 0.0324(15) Uani 1 1 d . . . . .
H9 H -0.100071 0.456975 0.288592 0.039 Uiso 1 1 calc R U . . .
N10 N -0.0636(4) 0.3410(3) 0.1878(3) 0.0346(16) Uani 1 1 d . . . . .
H10J H -0.041738 0.367335 0.221604 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2590(5) 1.0239(4) 0.3933(4) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.2387(5) 1.0777(5) 0.3640(3) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.182921 1.063599 0.341540 0.046 Uiso 1 1 calc R U . . .
N11 N 0.0841(4) 0.3169(4) 0.2789(3) 0.0318(15) Uani 1 1 d . . . . .
H11G H 0.089725 0.367622 0.280941 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3009(5) 1.1520(4) 0.3681(3) 0.0307(18) Uani 1 1 d . . . . .
H11 H 0.286669 1.187215 0.347805 0.037 Uiso 1 1 calc R U . . .
N12 N -0.0215(4) 0.3867(3) 0.3771(3) 0.0317(15) Uani 1 1 d . . . . .
H12G H -0.020934 0.388441 0.342598 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1211(5) 0.9256(5) 0.3763(4) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.093607 0.963483 0.367163 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0668(5) 0.8456(5) 0.3742(3) 0.0342(19) Uani 1 1 d . . . . .
C1 C 0.6697(5) 1.2035(4) 0.4215(3) 0.0302(18) Uani 1 1 d . . . . .
N1 N 0.5864(4) 1.1981(3) 0.3937(3) 0.0305(15) Uani 1 1 d . . . . .
H1 H 0.562058 1.165529 0.361892 0.037 Uiso 1 1 calc R U . . .
O1 O 0.3978(4) 1.4481(3) 0.6317(2) 0.0449(14) Uani 1 1 d . . . . .
N2 N 0.4354(4) 1.2183(3) 0.2993(3) 0.0305(15) Uani 1 1 d . . . . .
H2B H 0.423175 1.166766 0.297020 0.037 Uiso 1 1 calc R U . . .
O2 O 0.3352(4) 1.3144(3) 0.6033(2) 0.0461(15) Uani 1 1 d . . . . .
C14 C 0.0232(5) 0.7810(5) 0.3769(3) 0.037(2) Uani 1 1 d . . . . .
C15 C -0.0196(5) 0.7014(4) 0.3820(3) 0.0344(19) Uani 1 1 d . . . . .
C16 C 0.0314(5) 0.6478(5) 0.3866(4) 0.047(2) Uani 1 1 d . . . . .
H16 H 0.094184 0.664764 0.387259 0.056 Uiso 1 1 calc R U . . .
C17 C -0.0097(5) 0.5706(5) 0.3902(4) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.026145 0.535618 0.392072 0.055 Uiso 1 1 calc R U . . .
C18 C -0.0995(5) 0.5423(4) 0.3913(3) 0.0302(18) Uani 1 1 d . . . . .
C19 C -0.1496(5) 0.5968(4) 0.3897(4) 0.046(2) Uani 1 1 d . . . . .
H19 H -0.211791 0.580196 0.391455 0.055 Uiso 1 1 calc R U . . .
C20 C -0.1111(5) 0.6730(5) 0.3858(4) 0.049(2) Uani 1 1 d . . . . .
H20 H -0.147323 0.708009 0.385587 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4305(5) 1.3259(4) 0.4447(3) 0.0311(18) Uani 1 1 d . . . . .
H21A H 0.481932 1.374212 0.451649 0.037 Uiso 1 1 calc R U . . .
H21B H 0.379383 1.337840 0.426364 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4072(5) 1.3096(4) 0.5001(3) 0.0361(19) Uani 1 1 d . . . . .
H22A H 0.451051 1.286248 0.515442 0.043 Uiso 1 1 calc R U . . .
H22B H 0.347432 1.270862 0.494840 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4078(6) 1.3886(5) 0.5405(3) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.469209 1.424949 0.547887 0.048 Uiso 1 1 calc R U . . .
H23B H 0.369068 1.414505 0.522828 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3769(5) 1.3774(5) 0.5940(4) 0.039(2) Uani 1 1 d . . . . .
C25 C 0.3703(6) 1.4475(5) 0.6857(3) 0.045(2) Uani 1 1 d . . . . .
H25A H 0.313268 1.405521 0.681960 0.054 Uiso 1 1 calc R U . . .
H25B H 0.360531 1.499384 0.701768 0.054 Uiso 1 1 calc R U . . .
C26 C 0.4403(6) 1.4321(6) 0.7234(4) 0.059(3) Uani 1 1 d . . . . .
H26A H 0.425391 1.441074 0.760643 0.089 Uiso 1 1 calc R U . . .
H26B H 0.498827 1.468353 0.722602 0.089 Uiso 1 1 calc R U . . .
H26C H 0.441980 1.376872 0.711207 0.089 Uiso 1 1 calc R U . . .
C27 C 0.4554(5) 1.2763(4) 0.3483(3) 0.0303(18) Uani 1 1 d . . . . .
C28 C 0.4755(5) 1.3495(4) 0.3338(3) 0.0338(19) Uani 1 1 d . . . . .
H28 H 0.493140 1.400532 0.358440 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4652(5) 1.3347(4) 0.2764(3) 0.0338(19) Uani 1 1 d . . . . .
H29 H 0.475485 1.374145 0.255837 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4373(4) 1.2519(4) 0.2547(3) 0.0290(18) Uani 1 1 d . . . . .
C31 C 0.4167(4) 1.2042(4) 0.1957(3) 0.0312(18) Uani 1 1 d . . . . .
C32 C 0.3448(5) 1.1227(4) 0.1901(3) 0.0292(18) Uani 1 1 d . . . . .
C33 C 0.2686(5) 1.1203(4) 0.2169(3) 0.0339(19) Uani 1 1 d . . . . .
H33 H 0.261847 1.168588 0.237681 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2030(5) 1.0491(4) 0.2138(3) 0.0348(19) Uani 1 1 d . . . . .
H34 H 0.151492 1.049288 0.231253 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2141(5) 0.9760(4) 0.1839(3) 0.0335(19) Uani 1 1 d . . . . .
C36 C 0.2867(5) 0.9799(5) 0.1535(4) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.291287 0.932707 0.129893 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3512(5) 1.0514(4) 0.1576(3) 0.0319(18) Uani 1 1 d . . . . .
H37 H 0.400500 1.052040 0.137910 0.038 Uiso 1 1 calc R U . . .
C38 C 0.1063(6) 0.8847(5) 0.2146(4) 0.052(2) Uani 1 1 d . . . . .
H38 H 0.105534 0.927068 0.244099 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0525(6) 0.8065(5) 0.2119(4) 0.047(2) Uani 1 1 d . . . . .
C40 C 0.0102(6) 0.7380(5) 0.2080(4) 0.047(2) Uani 1 1 d . . . . .
C41 C -0.0389(5) 0.6548(5) 0.2029(4) 0.044(2) Uani 1 1 d . . . . .
C42 C -0.1103(5) 0.6341(5) 0.2332(4) 0.045(2) Uani 1 1 d . . . . .
H42 H -0.124672 0.674656 0.258496 0.054 Uiso 1 1 calc R U . . .
C43 C -0.1593(5) 0.5552(5) 0.2263(4) 0.042(2) Uani 1 1 d . . . . .
H43 H -0.209786 0.542778 0.244777 0.051 Uiso 1 1 calc R U . . .
C44 C -0.1348(5) 0.4920(4) 0.1915(3) 0.0348(19) Uani 1 1 d . . . . .
C45 C -0.0639(5) 0.5125(4) 0.1611(3) 0.0362(19) Uani 1 1 d . . . . .
H45 H -0.048350 0.471948 0.136444 0.043 Uiso 1 1 calc R U . . .
C46 C -0.0166(5) 0.5927(5) 0.1673(4) 0.048(2) Uani 1 1 d . . . . .
H46 H 0.031630 0.605632 0.147090 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3795(5) 1.2533(5) 0.1594(3) 0.0355(19) Uani 1 1 d . . . . .
H47A H 0.336884 1.276701 0.179085 0.043 Uiso 1 1 calc R U . . .
H47B H 0.429796 1.298061 0.156004 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3334(5) 1.2087(5) 0.1026(3) 0.041(2) Uani 1 1 d . . . . .
H48A H 0.280114 1.165883 0.104920 0.049 Uiso 1 1 calc R U . . .
H48B H 0.374249 1.183767 0.082211 0.049 Uiso 1 1 calc R U . . .
C49 C 0.3049(6) 1.2671(5) 0.0717(4) 0.046(2) Uani 1 1 d . . . . .
H49A H 0.269291 1.295752 0.094411 0.056 Uiso 1 1 calc R U . . .
H49B H 0.359086 1.307115 0.067210 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2518(7) 1.2274(7) 0.0171(5) 0.067(3) Uani 1 1 d . . . . .
C51 C 0.1679(9) 1.2506(8) -0.0589(5) 0.092(4) Uani 1 1 d . . . . .
H51A H 0.107848 1.218551 -0.055083 0.111 Uiso 1 1 calc R U . . .
H51B H 0.194810 1.216959 -0.084716 0.111 Uiso 1 1 calc R U . . .
C52 C 0.1622(12) 1.3249(10) -0.0791(6) 0.126(6) Uani 1 1 d . . . . .
H52A H 0.138004 1.308929 -0.117920 0.188 Uiso 1 1 calc R U . . .
H52B H 0.221862 1.362332 -0.073976 0.188 Uiso 1 1 calc R U . . .
H52C H 0.123060 1.350497 -0.058318 0.188 Uiso 1 1 calc R U . . .
C53 C 0.5021(5) 1.1884(4) 0.1757(3) 0.0306(18) Uani 1 1 d . . . . .
C54 C 0.5447(5) 1.2044(4) 0.1326(3) 0.0331(18) Uani 1 1 d . . . . .
H54 H 0.528238 1.232704 0.107603 0.040 Uiso 1 1 calc R U . . .
C55 C 0.6189(5) 1.1711(4) 0.1315(3) 0.0351(19) Uani 1 1 d . . . . .
H55 H 0.659459 1.173246 0.105412 0.042 Uiso 1 1 calc R U . . .
C56 C 0.6207(5) 1.1357(4) 0.1747(3) 0.0323(18) Uani 1 1 d . . . . .
C57 C 0.6799(5) 1.0857(4) 0.1912(3) 0.0330(18) Uani 1 1 d . . . . .
C58 C 0.6203(5) 0.9978(4) 0.1847(3) 0.0319(18) Uani 1 1 d . . . . .
C59 C 0.5432(5) 0.9665(4) 0.1465(3) 0.0366(19) Uani 1 1 d . . . . .
H59 H 0.527336 0.998417 0.123969 0.044 Uiso 1 1 calc R U . . .
C60 C 0.4887(5) 0.8884(5) 0.1410(3) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.435986 0.868741 0.115293 0.047 Uiso 1 1 calc R U . . .
C61 C 0.5112(5) 0.8388(4) 0.1729(3) 0.0363(19) Uani 1 1 d . . . . .
C62 C 0.5897(5) 0.8691(4) 0.2093(3) 0.0367(19) Uani 1 1 d . . . . .
H62 H 0.606666 0.836464 0.230933 0.044 Uiso 1 1 calc R U . . .
C63 C 0.6445(5) 0.9469(4) 0.2148(3) 0.0356(19) Uani 1 1 d . . . . .
H63 H 0.698623 0.965501 0.239280 0.043 Uiso 1 1 calc R U . . .
C64 C 0.4607(6) 0.7124(6) 0.1900(5) 0.065(3) Uani 1 1 d . . . . .
H64 H 0.515113 0.724913 0.213517 0.078 Uiso 1 1 calc R U . . .
C65 C 0.3961(6) 0.6356(5) 0.1842(4) 0.050(2) Uani 1 1 d . . . . .
C66 C 0.3420(5) 0.5731(5) 0.1806(4) 0.043(2) Uani 1 1 d . . . . .
C67 C 0.2740(5) 0.4984(4) 0.1773(4) 0.041(2) Uani 1 1 d . . . . .
C68 C 0.1918(5) 0.4792(5) 0.1443(4) 0.045(2) Uani 1 1 d . . . . .
H68 H 0.181036 0.513815 0.122441 0.053 Uiso 1 1 calc R U . . .
C69 C 0.1252(5) 0.4088(5) 0.1434(4) 0.043(2) Uani 1 1 d . . . . .
H69 H 0.069861 0.396407 0.120761 0.052 Uiso 1 1 calc R U . . .
C70 C 0.1390(5) 0.3567(4) 0.1751(3) 0.0336(19) Uani 1 1 d . . . . .
C71 C 0.2231(5) 0.3754(4) 0.2070(3) 0.037(2) Uani 1 1 d . . . . .
H71 H 0.233958 0.340053 0.228266 0.044 Uiso 1 1 calc R U . . .
C72 C 0.2903(5) 0.4445(4) 0.2079(3) 0.037(2) Uani 1 1 d . . . . .
H72 H 0.346824 0.455402 0.228981 0.044 Uiso 1 1 calc R U . . .
C73 C 0.7471(5) 1.0835(4) 0.1485(3) 0.0335(18) Uani 1 1 d . . . . .
H73A H 0.712197 1.061503 0.111759 0.040 Uiso 1 1 calc R U . . .
H73B H 0.781367 1.139041 0.150168 0.040 Uiso 1 1 calc R U . . .
C74 C 0.8150(5) 1.0350(4) 0.1546(3) 0.0349(19) Uani 1 1 d . . . . .
H74A H 0.859658 1.062468 0.187252 0.042 Uiso 1 1 calc R U . . .
H74B H 0.783557 0.981392 0.158914 0.042 Uiso 1 1 calc R U . . .
C75 C 0.8614(5) 1.0275(5) 0.1034(3) 0.040(2) Uani 1 1 d . . . . .
H75A H 0.818736 0.988596 0.073004 0.048 Uiso 1 1 calc R U . . .
H75B H 0.876210 1.079661 0.093539 0.048 Uiso 1 1 calc R U . . .
C76 C 0.9459(6) 1.0018(5) 0.1083(4) 0.049(2) Uani 1 1 d . U . . .
C77 C 1.0856(8) 1.0004(8) 0.0635(5) 0.084(3) Uani 1 1 d . U . . .
H77A H 1.116941 1.028751 0.037754 0.101 Uiso 1 1 calc R U . . .
H77B H 1.120116 1.020466 0.100503 0.101 Uiso 1 1 calc R U . . .
C78 C 1.0650(9) 0.9189(8) 0.0457(6) 0.102(4) Uani 1 1 d . U . . .
H78A H 1.120036 0.902981 0.044072 0.152 Uiso 1 1 calc R U . . .
H78B H 1.030112 0.902065 0.009324 0.152 Uiso 1 1 calc R U . . .
H78C H 1.029962 0.893710 0.071054 0.152 Uiso 1 1 calc R U . . .
C79 C 0.7277(5) 1.1242(4) 0.2487(3) 0.0291(18) Uani 1 1 d . . . . .
C80 C 0.8111(5) 1.1779(4) 0.2688(3) 0.0323(19) Uani 1 1 d . . . . .
H80 H 0.853996 1.199530 0.247382 0.039 Uiso 1 1 calc R U . . .
C81 C 0.8211(5) 1.1948(4) 0.3256(3) 0.0337(19) Uani 1 1 d . . . . .
H81 H 0.871991 1.230610 0.349064 0.040 Uiso 1 1 calc R U . . .
C82 C 0.7457(5) 1.1514(4) 0.3430(3) 0.0288(18) Uani 1 1 d . . . . .
C83 C 0.7230(5) 1.1449(4) 0.4002(3) 0.0300(18) Uani 1 1 d . . . . .
C84 C 0.6686(5) 1.0589(4) 0.4000(3) 0.0298(18) Uani 1 1 d . . . . .
C85 C 0.6832(5) 0.9916(4) 0.3667(3) 0.0338(19) Uani 1 1 d . . . . .
H85 H 0.727764 0.998723 0.343321 0.041 Uiso 1 1 calc R U . . .
C86 C 0.6337(5) 0.9137(5) 0.3669(3) 0.041(2) Uani 1 1 d . . . . .
H86 H 0.644394 0.869154 0.343531 0.049 Uiso 1 1 calc R U . . .
C87 C 0.5683(5) 0.9022(4) 0.4018(4) 0.043(2) Uani 1 1 d . . . . .
C88 C 0.5574(5) 0.9692(5) 0.4383(4) 0.043(2) Uani 1 1 d . . . . .
H88 H 0.516678 0.962000 0.463976 0.051 Uiso 1 1 calc R U . . .
C89 C 0.6059(5) 1.0456(4) 0.4369(3) 0.0369(19) Uani 1 1 d . . . . .
H89 H 0.596795 1.090018 0.461290 0.044 Uiso 1 1 calc R U . . .
C90 C 0.5079(5) 0.7627(5) 0.3738(4) 0.047(2) Uani 1 1 d . . . . .
H90 H 0.546717 0.763433 0.346773 0.057 Uiso 1 1 calc R U . . .
C91 C 0.4477(6) 0.6888(5) 0.3753(4) 0.043(2) Uani 1 1 d . . . . .
C92 C 0.3940(5) 0.6253(5) 0.3759(3) 0.0354(19) Uani 1 1 d . . . . .
C93 C 0.3284(5) 0.5537(4) 0.3791(3) 0.0348(19) Uani 1 1 d . . . . .
C94 C 0.3341(5) 0.4766(4) 0.3548(3) 0.0361(19) Uani 1 1 d . . . . .
H94 H 0.384430 0.471219 0.337380 0.043 Uiso 1 1 calc R U . . .
C95 C 0.2674(5) 0.4090(4) 0.3560(3) 0.0348(19) Uani 1 1 d . . . . .
H95 H 0.272597 0.358059 0.339072 0.042 Uiso 1 1 calc R U . . .
C96 C 0.1915(5) 0.4142(4) 0.3821(3) 0.0326(18) Uani 1 1 d . . . . .
C97 C 0.1873(5) 0.4902(4) 0.4085(3) 0.0333(19) Uani 1 1 d . . . . .
H97 H 0.138600 0.495121 0.427687 0.040 Uiso 1 1 calc R U . . .
C98 C 0.2539(5) 0.5588(4) 0.4068(3) 0.0352(19) Uani 1 1 d . . . . .
H98 H 0.249268 0.609588 0.424493 0.042 Uiso 1 1 calc R U . . .
C99 C 0.8103(5) 1.1698(4) 0.4410(3) 0.0341(18) Uani 1 1 d . . . . .
H99A H 0.840143 1.226629 0.443310 0.041 Uiso 1 1 calc R U . . .
H99B H 0.793317 1.165950 0.477459 0.041 Uiso 1 1 calc R U . . .
C100 C 0.8795(5) 1.1236(5) 0.4297(3) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.850242 1.065818 0.423605 0.047 Uiso 1 1 calc R U . . .
H10B H 0.904901 1.133344 0.396268 0.047 Uiso 1 1 calc R U . . .
C101 C 0.9536(5) 1.1500(5) 0.4776(3) 0.041(2) Uani 1 1 d . . . . .
H10C H 0.974706 1.208950 0.487202 0.049 Uiso 1 1 calc R U . . .
H10D H 0.928311 1.133097 0.509323 0.049 Uiso 1 1 calc R U . . .
C102 C 1.0332(6) 1.1183(6) 0.4683(4) 0.047(2) Uani 1 1 d . . . . .
C103 C 1.1891(7) 1.1357(6) 0.5093(5) 0.068(3) Uani 1 1 d . . . . .
H10E H 1.208715 1.136007 0.473044 0.082 Uiso 1 1 calc R U . . .
H10F H 1.235160 1.175532 0.537452 0.082 Uiso 1 1 calc R U . . .
C104 C 1.1734(9) 1.0584(7) 0.5198(5) 0.094(4) Uani 1 1 d . . . . .
H10G H 1.223626 1.037340 0.510913 0.142 Uiso 1 1 calc R U . . .
H10H H 1.118496 1.022783 0.497251 0.142 Uiso 1 1 calc R U . . .
H10I H 1.167282 1.061779 0.558406 0.142 Uiso 1 1 calc R U . . .
C105 C -0.1489(5) 0.4531(4) 0.3906(3) 0.0303(18) Uani 1 1 d . . . . .
C106 C -0.1949(5) 0.4110(4) 0.3328(3) 0.0308(18) Uani 1 1 d . . . . .
C107 C -0.2796(5) 0.3608(4) 0.3132(4) 0.035(2) Uani 1 1 d . . . . .
H107 H -0.322262 0.338598 0.334557 0.042 Uiso 1 1 calc R U . . .
C108 C -0.2918(5) 0.3481(4) 0.2550(4) 0.0346(19) Uani 1 1 d . . . . .
H108 H -0.344086 0.316115 0.231106 0.042 Uiso 1 1 calc R U . . .
C109 C -0.2142(5) 0.3905(4) 0.2397(3) 0.0354(19) Uani 1 1 d . . . . .
C110 C -0.1919(5) 0.4038(4) 0.1840(3) 0.0334(19) Uani 1 1 d . . . . .
C111 C -0.2768(5) 0.3913(5) 0.1441(4) 0.044(2) Uani 1 1 d . . . . .
H11A H -0.318732 0.339477 0.142830 0.066 Uiso 1 1 calc R U . . .
H11B H -0.260661 0.392990 0.107650 0.066 Uiso 1 1 calc R U . . .
H11C H -0.304642 0.433633 0.156678 0.066 Uiso 1 1 calc R U . . .
C112 C -0.1401(5) 0.3459(4) 0.1587(3) 0.0355(19) Uani 1 1 d . . . . .
C113 C -0.1539(5) 0.2957(5) 0.1076(4) 0.040(2) Uani 1 1 d . . . . .
H113 H -0.201519 0.286535 0.079333 0.048 Uiso 1 1 calc R U . . .
C114 C -0.0802(5) 0.2591(5) 0.1055(4) 0.041(2) Uani 1 1 d . . . . .
H114 H -0.071349 0.222219 0.075018 0.049 Uiso 1 1 calc R U . . .
C115 C -0.0263(5) 0.2870(4) 0.1547(3) 0.0322(18) Uani 1 1 d . . . . .
C116 C 0.0638(5) 0.2782(4) 0.1740(3) 0.0337(19) Uani 1 1 d . . . . .
C117 C 0.0839(5) 0.2097(4) 0.1317(4) 0.041(2) Uani 1 1 d . . . . .
H11D H 0.037468 0.159691 0.128731 0.062 Uiso 1 1 calc R U . . .
H11E H 0.142003 0.203688 0.143808 0.062 Uiso 1 1 calc R U . . .
H11F H 0.084791 0.222881 0.095991 0.062 Uiso 1 1 calc R U . . .
C118 C 0.0679(5) 0.2600(4) 0.2298(4) 0.036(2) Uani 1 1 d . . . . .
C119 C 0.0584(5) 0.1875(4) 0.2448(3) 0.0345(19) Uani 1 1 d . . . . .
H119 H 0.044514 0.136535 0.220311 0.041 Uiso 1 1 calc R U . . .
C120 C 0.0730(5) 0.2029(4) 0.3031(4) 0.039(2) Uani 1 1 d . . . . .
H120 H 0.071211 0.164022 0.323705 0.047 Uiso 1 1 calc R U . . .
C121 C 0.0906(5) 0.2853(4) 0.3247(3) 0.0323(19) Uani 1 1 d . . . . .
C122 C 0.1168(5) 0.3372(4) 0.3821(3) 0.0310(18) Uani 1 1 d . . . . .
C123 C 0.1545(5) 0.2904(5) 0.4196(4) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.107907 0.242273 0.420586 0.064 Uiso 1 1 calc R U . . .
H12B H 0.173934 0.324252 0.456531 0.064 Uiso 1 1 calc R U . . .
H12C H 0.205371 0.275369 0.404940 0.064 Uiso 1 1 calc R U . . .
C124 C 0.0363(5) 0.3579(4) 0.4061(3) 0.0327(18) Uani 1 1 d . . . . .
C125 C 0.0142(5) 0.3671(4) 0.4582(3) 0.0350(19) Uani 1 1 d . . . . .
H125 H 0.042748 0.353146 0.487635 0.042 Uiso 1 1 calc R U . . .
C126 C -0.0577(5) 0.4006(4) 0.4608(3) 0.0368(19) Uani 1 1 d . . . . .
H126 H -0.085594 0.412974 0.492176 0.044 Uiso 1 1 calc R U . . .
C127 C -0.0808(5) 0.4125(4) 0.4101(3) 0.0333(19) Uani 1 1 d . . . . .
C128 C -0.2201(5) 0.4506(5) 0.4309(4) 0.041(2) Uani 1 1 d . . . . .
H12D H -0.248346 0.395195 0.431722 0.061 Uiso 1 1 calc R U . . .
H12E H -0.265582 0.474054 0.418555 0.061 Uiso 1 1 calc R U . . .
H12F H -0.191078 0.480948 0.467512 0.061 Uiso 1 1 calc R U . . .
Cl1R Cl 0.6537(4) -0.0387(4) -0.0024(3) 0.0857(19) Uani 0.5 1 d . . P A -1
Cl2R Cl 0.3006(5) -0.1034(4) 0.0067(3) 0.0720(17) Uani 0.5 1 d . . P A -1
Cl3R Cl 0.6629(5) 0.1386(4) -0.0123(3) 0.0741(17) Uani 0.5 1 d . . P A -1
C1R C 0.4048(8) 0.0426(8) -0.0030(6) 0.057(4) Uani 0.5 1 d G U P A -1
H1R H 0.351831 0.058893 -0.002973 0.069 Uiso 0.5 1 calc R U P A -1
C2R C 0.4019(7) -0.0343(7) 0.0008(6) 0.057(4) Uani 0.5 1 d G U P A -1
C3R C 0.4794(9) -0.0581(6) 0.0008(6) 0.057(4) Uani 0.5 1 d G U P A -1
H3R H 0.477448 -0.110683 0.003401 0.068 Uiso 0.5 1 calc R U P A -1
C4R C 0.5597(7) -0.0050(9) -0.0031(7) 0.058(4) Uani 0.5 1 d G U P A -1
C5R C 0.5626(7) 0.0719(8) -0.0069(6) 0.061(4) Uani 0.5 1 d G U P A -1
C6R C 0.4851(10) 0.0957(6) -0.0069(5) 0.059(4) Uani 0.5 1 d G U P A -1
H6R H 0.487066 0.148262 -0.009519 0.071 Uiso 0.5 1 calc R U P A -1
F1A F 0.1938(4) 0.6663(3) 0.2897(3) 0.0876(19) Uani 1 1 d . U . . .
F2A F 0.2775(4) 0.7785(4) 0.3923(3) 0.088(2) Uani 1 1 d . U . . .
C1A C 0.3634(7) 0.8954(6) 0.2912(5) 0.066(2) Uani 1 1 d . U . . .
C2A C 0.3493(8) 0.8717(7) 0.3412(5) 0.077(3) Uani 1 1 d . U . . .
H2A H 0.379273 0.907281 0.374712 0.093 Uiso 1 1 calc R U . . .
C3A C 0.2926(8) 0.7977(7) 0.3419(6) 0.079(3) Uani 1 1 d . U . . .
C4A C 0.2527(8) 0.7474(7) 0.2914(6) 0.082(3) Uani 1 1 d . U . . .
C5A C 0.2635(8) 0.7671(7) 0.2404(6) 0.088(3) Uani 1 1 d . U . . .
H5A H 0.233104 0.732045 0.206886 0.106 Uiso 1 1 calc R U . . .
C6A C 0.3244(8) 0.8451(7) 0.2432(5) 0.080(3) Uani 1 1 d . U . . .
H6A H 0.336972 0.860784 0.210375 0.096 Uiso 1 1 calc R U . . .
C7A C 0.4255(7) 0.9810(8) 0.2919(4) 0.060(3) Uani 1 1 d . . . . .
N1A N 0.4664(6) 1.0344(6) 0.2945(4) 0.057(2) Uani 1 1 d . . . . .
C1S C 0.4469(12) 0.5423(9) 0.0566(9) 0.102(5) Uani 0.5 1 d G U P B 1
C2S C 0.5137(14) 0.5446(9) 0.0968(9) 0.110(5) Uani 0.5 1 d G U P B 1
C3S C 0.5886(13) 0.6103(10) 0.1121(8) 0.102(5) Uani 0.5 1 d G U P B 1
H3S H 0.634218 0.611837 0.139516 0.122 Uiso 0.5 1 calc R U P B 1
C4S C 0.5968(11) 0.6736(8) 0.0872(8) 0.099(5) Uani 0.5 1 d G U P B 1
H4S H 0.648011 0.718492 0.097686 0.119 Uiso 0.5 1 calc R U P B 1
C5S C 0.5301(14) 0.6713(9) 0.0471(8) 0.098(5) Uani 0.5 1 d G U P B 1
C6S C 0.4551(13) 0.6057(11) 0.0317(8) 0.098(5) Uani 0.5 1 d G U P B 1
H6S H 0.409534 0.604114 0.004300 0.117 Uiso 0.5 1 calc R U P B 1
Cl1S Cl 0.5077(15) 0.4612(13) 0.1186(10) 0.193(7) Uani 0.5 1 d . U P B 1
Cl2S Cl 0.3498(4) 0.4623(4) 0.0323(3) 0.0789(16) Uani 0.5 1 d . U P B 1
Cl3S Cl 0.5373(6) 0.7547(4) 0.0151(3) 0.116(3) Uani 0.5 1 d . U P B 1
F1U F 0.7135(15) 0.7350(13) 0.2572(10) 0.148(9) Uani 0.5 1 d D U P C 1
F2U F 0.7769(14) 0.8072(15) 0.1780(7) 0.147(7) Uani 0.5 1 d D U P C 1
C1U C 0.783(3) 0.804(2) 0.2719(9) 0.100(7) Uani 0.5 1 d D U P C 1
C2U C 0.818(2) 0.8361(18) 0.3264(8) 0.098(7) Uani 0.5 1 d D U P C 1
H2U H 0.798168 0.810724 0.354470 0.117 Uiso 0.5 1 calc R U P C 1
C3U C 0.8870(16) 0.9098(17) 0.3375(9) 0.095(6) Uani 0.5 1 d D U P C 1
H3U H 0.914096 0.934010 0.374093 0.114 Uiso 0.5 1 calc R U P C 1
C4U C 0.9151(17) 0.9466(14) 0.2970(14) 0.095(6) Uani 0.5 1 d D U P C 1
H4U H 0.958995 0.996871 0.305980 0.114 Uiso 0.5 1 calc R U P C 1
C5U C 0.8799(19) 0.9109(18) 0.2434(11) 0.094(6) Uani 0.5 1 d D U P C 1
H5U H 0.899830 0.935620 0.214991 0.113 Uiso 0.5 1 calc R U P C 1
C6U C 0.814(2) 0.8375(17) 0.2316(8) 0.099(6) Uani 0.5 1 d D U P C 1
F1U' F 0.7240(12) 0.7350(8) 0.2839(6) 0.070(4) Uani 0.5 1 d D U P D 2
F2U' F 0.7539(10) 0.7560(8) 0.1833(5) 0.078(4) Uani 0.5 1 d D U P D 2
C1U' C 0.785(2) 0.8036(14) 0.2800(6) 0.048(4) Uani 0.5 1 d D U P D 2
C2U' C 0.8316(18) 0.8596(12) 0.3268(6) 0.052(4) Uani 0.5 1 d D U P D 2
H2U' H 0.824726 0.851381 0.362308 0.062 Uiso 0.5 1 calc R U P D 2
C3U' C 0.8907(14) 0.9301(11) 0.3180(9) 0.047(4) Uani 0.5 1 d D U P D 2
H3U' H 0.921054 0.971917 0.348549 0.057 Uiso 0.5 1 calc R U P D 2
C4U' C 0.9047(15) 0.9391(11) 0.2666(11) 0.052(4) Uani 0.5 1 d D U P D 2
H4U' H 0.945696 0.986084 0.262076 0.062 Uiso 0.5 1 calc R U P D 2
C5U' C 0.8597(15) 0.8805(13) 0.2214(8) 0.052(4) Uani 0.5 1 d D U P D 2
H5U' H 0.869976 0.885981 0.185726 0.062 Uiso 0.5 1 calc R U P D 2
C6U' C 0.7984(16) 0.8126(12) 0.2293(6) 0.049(4) Uani 0.5 1 d D U P D 2
F1T F 0.9791(16) 0.4477(14) 1.0391(9) 0.096(8) Uani 0.5 1 d D U P E 1
F2T F 0.8434(13) 0.4744(9) 1.0133(7) 0.130(5) Uani 0.5 1 d D U P E 1
C1T C 0.9199(14) 0.3844(11) 0.9956(9) 0.082(6) Uani 0.5 1 d DG U P E 1
C2T C 0.9318(15) 0.3126(11) 0.9688(10) 0.086(6) Uani 0.5 1 d DG U P E 1
H2T H 0.984309 0.298914 0.978628 0.103 Uiso 0.5 1 calc R U P E 1
C3T C 0.8667(16) 0.2607(10) 0.9276(9) 0.081(6) Uani 0.5 1 d DG U P E 1
H3T H 0.874864 0.211595 0.909228 0.097 Uiso 0.5 1 calc R U P E 1
C4T C 0.7898(14) 0.2807(11) 0.9132(8) 0.084(7) Uani 0.5 1 d DG U P E 1
H4T H 0.745406 0.245241 0.884995 0.101 Uiso 0.5 1 calc R U P E 1
C5T C 0.7779(12) 0.3525(12) 0.9400(9) 0.085(6) Uani 0.5 1 d DG U P E 1
H5T H 0.725390 0.366205 0.930162 0.102 Uiso 0.5 1 calc R U P E 1
C6T C 0.8430(14) 0.4044(11) 0.9812(9) 0.084(6) Uani 0.5 1 d DG U P E 1
F1T' F 0.9959(9) 0.2950(10) 0.9864(7) 0.111(5) Uani 0.5 1 d D U P F 2
F2T' F 0.9935(15) 0.4236(14) 1.0308(11) 0.102(7) Uani 0.5 1 d D U P F 2
C1T' C 0.9184(15) 0.3164(14) 0.9654(13) 0.086(6) Uani 0.5 1 d D U P F 2
C2T' C 0.8458(15) 0.2711(14) 0.9267(12) 0.083(6) Uani 0.5 1 d D U P F 2
H2T' H 0.846489 0.221014 0.905224 0.100 Uiso 0.5 1 calc R U P F 2
C3T' C 0.7719(13) 0.2990(14) 0.9196(12) 0.086(7) Uani 0.5 1 d D U P F 2
H3T' H 0.720529 0.266562 0.894996 0.103 Uiso 0.5 1 calc R U P F 2
C4T' C 0.7733(14) 0.3746(15) 0.9484(13) 0.084(6) Uani 0.5 1 d D U P F 2
H4T' H 0.725592 0.395934 0.940937 0.101 Uiso 0.5 1 calc R U P F 2
C5T' C 0.8448(15) 0.4188(14) 0.9881(13) 0.084(6) Uani 0.5 1 d D U P F 2
H5T' H 0.842782 0.467521 1.010910 0.101 Uiso 0.5 1 calc R U P F 2
C6T' C 0.9192(15) 0.3916(14) 0.9946(13) 0.085(6) Uani 0.5 1 d D U P F 2
O1W O 0.0727(5) 0.4874(4) 0.2764(3) 0.0627(18) Uani 1 1 d D . . . .
H1W H 0.111(6) 0.530(3) 0.291(3) 0.094 Uiso 1 1 d D U . . .
H2W H 0.063(7) 0.485(6) 0.2432(9) 0.094 Uiso 1 1 d D U . . .
C1S' C 0.4450(10) 0.6168(8) 0.0211(7) 0.065(4) Uani 0.5 1 d G U P G 2
C2S' C 0.5219(10) 0.6444(7) 0.0589(7) 0.078(4) Uani 0.5 1 d G U P G 2
C3S' C 0.5443(9) 0.5948(10) 0.0897(7) 0.079(5) Uani 0.5 1 d G U P G 2
H3S' H 0.596812 0.613687 0.115524 0.094 Uiso 0.5 1 calc R U P G 2
C4S' C 0.4899(11) 0.5175(9) 0.0826(7) 0.066(4) Uani 0.5 1 d G U P G 2
C5S' C 0.4130(10) 0.4898(7) 0.0448(7) 0.076(4) Uani 0.5 1 d G U P G 2
H5S' H 0.375832 0.436978 0.040006 0.091 Uiso 0.5 1 calc R U P G 2
C6S' C 0.3906(8) 0.5394(8) 0.0140(6) 0.072(4) Uani 0.5 1 d G U P G 2
H6S' H 0.338091 0.520541 -0.011809 0.086 Uiso 0.5 1 calc R U P G 2
Cl1' Cl 0.5049(5) 0.4557(5) 0.1214(3) 0.0505(19) Uani 0.5 1 d . U P G 2
Cl2' Cl 0.4206(5) 0.6817(4) -0.0170(3) 0.098(2) Uani 0.5 1 d . U P G 2
Cl3' Cl 0.5931(6) 0.7376(6) 0.0672(4) 0.128(3) Uani 0.5 1 d . U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C2 C3 108.4(7) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
C56 N3 C53 110.8(6) . . ?
C56 N3 H3A 124.6 . . ?
C53 N3 H3A 124.6 . . ?
C50 O3 C51 116.8(9) . . ?
C4 C3 C2 108.6(7) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
C82 N4 C79 110.9(6) . . ?
C82 N4 H4 124.5 . . ?
C79 N4 H4 124.5 . . ?
C12 N5 C9 122.1(7) . . ?
C3 C4 N1 106.5(6) . . ?
C3 C4 C5 133.0(7) . . ?
N1 C4 C5 120.5(7) . . ?
C76 O5 C77 119.2(7) . . ?
C27 C5 C4 108.7(6) . . ?
C27 C5 C6 112.0(6) . . ?
C4 C5 C6 109.9(6) . . ?
C27 C5 C21 107.4(6) . . ?
C4 C5 C21 109.3(6) . . ?
C6 C5 C21 109.5(5) . . ?
C38 N6 C35 120.4(7) . . ?
C7 C6 C11 117.7(6) . . ?
C7 C6 C5 121.0(6) . . ?
C11 C6 C5 121.3(6) . . ?
C64 N7 C61 122.0(8) . . ?
C102 O7 C103 120.1(8) . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C90 N8 C87 123.1(8) . . ?
C9 C8 C7 121.4(7) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C109 N9 C106 110.6(6) . . ?
C109 N9 H9 124.7 . . ?
C106 N9 H9 124.7 . . ?
C112 N10 C115 109.6(6) . . ?
C112 N10 H10J 125.2 . . ?
C115 N10 H10J 125.2 . . ?
C8 C9 C10 118.3(7) . . ?
C8 C9 N5 116.2(7) . . ?
C10 C9 N5 125.5(7) . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C118 N11 C121 113.3(6) . . ?
C118 N11 H11G 123.4 . . ?
C121 N11 H11G 123.4 . . ?
C10 C11 C6 121.6(7) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C124 N12 C127 110.8(6) . . ?
C124 N12 H12G 124.6 . . ?
C127 N12 H12G 124.6 . . ?
N5 C12 C13 121.0(8) . . ?
N5 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 174.7(9) . . ?
C2 C1 N1 106.8(6) . . ?
C2 C1 C83 131.8(7) . . ?
N1 C1 C83 121.1(6) . . ?
C4 N1 C1 109.8(6) . . ?
C4 N1 H1 125.1 . . ?
C1 N1 H1 125.1 . . ?
C24 O1 C25 117.8(6) . . ?
C30 N2 C27 111.6(6) . . ?
C30 N2 H2B 124.2 . . ?
C27 N2 H2B 124.2 . . ?
C13 C14 C15 173.3(8) . . ?
C20 C15 C16 115.6(7) . . ?
C20 C15 C14 123.9(7) . . ?
C16 C15 C14 120.4(7) . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 123.2(7) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C19 116.4(7) . . ?
C17 C18 C105 124.0(6) . . ?
C19 C18 C105 119.5(6) . . ?
C20 C19 C18 121.8(7) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C15 122.3(8) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
C22 C21 C5 116.0(6) . . ?
C22 C21 H21A 108.3 . . ?
C5 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C5 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 110.2(6) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 114.1(7) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O2 C24 O1 122.6(8) . . ?
O2 C24 C23 126.1(7) . . ?
O1 C24 C23 111.2(7) . . ?
O1 C25 C26 111.2(7) . . ?
O1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 105.8(7) . . ?
N2 C27 C5 122.9(6) . . ?
C28 C27 C5 131.3(7) . . ?
C27 C28 C29 108.2(6) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
C30 C29 C28 108.8(7) . . ?
C30 C29 H29 125.6 . . ?
C28 C29 H29 125.6 . . ?
N2 C30 C29 105.5(7) . . ?
N2 C30 C31 124.1(6) . . ?
C29 C30 C31 130.4(7) . . ?
C30 C31 C53 109.9(6) . . ?
C30 C31 C32 110.6(6) . . ?
C53 C31 C32 109.2(6) . . ?
C30 C31 C47 108.9(6) . . ?
C53 C31 C47 109.4(6) . . ?
C32 C31 C47 108.8(6) . . ?
C37 C32 C33 118.0(6) . . ?
C37 C32 C31 122.2(6) . . ?
C33 C32 C31 119.7(6) . . ?
C34 C33 C32 122.0(7) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 119.2(6) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 N6 115.7(7) . . ?
C36 C35 C34 118.1(7) . . ?
N6 C35 C34 126.0(6) . . ?
C37 C36 C35 121.0(7) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C32 121.2(7) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
N6 C38 C39 121.0(8) . . ?
N6 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 176.1(9) . . ?
C39 C40 C41 178.6(9) . . ?
C46 C41 C42 118.3(7) . . ?
C46 C41 C40 120.7(7) . . ?
C42 C41 C40 121.0(8) . . ?
C43 C42 C41 120.7(8) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 120.9(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 118.4(7) . . ?
C45 C44 C110 121.6(7) . . ?
C43 C44 C110 119.7(6) . . ?
C46 C45 C44 120.0(7) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 121.6(7) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
C48 C47 C31 117.0(6) . . ?
C48 C47 H47A 108.0 . . ?
C31 C47 H47A 108.0 . . ?
C48 C47 H47B 108.0 . . ?
C31 C47 H47B 108.0 . . ?
H47A C47 H47B 107.3 . . ?
C47 C48 C49 110.0(7) . . ?
C47 C48 H48A 109.7 . . ?
C49 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C49 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C50 C49 C48 114.0(7) . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
O4 C50 O3 123.6(10) . . ?
O4 C50 C49 126.2(9) . . ?
O3 C50 C49 110.2(9) . . ?
O3 C51 C52 105.5(10) . . ?
O3 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O3 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N3 106.4(6) . . ?
C54 C53 C31 132.5(7) . . ?
N3 C53 C31 121.0(6) . . ?
C53 C54 C55 108.4(7) . . ?
C53 C54 H54 125.8 . . ?
C55 C54 H54 125.8 . . ?
C56 C55 C54 108.0(7) . . ?
C56 C55 H55 126.0 . . ?
C54 C55 H55 126.0 . . ?
C55 C56 N3 106.3(6) . . ?
C55 C56 C57 131.2(7) . . ?
N3 C56 C57 122.3(7) . . ?
C79 C57 C56 109.5(6) . . ?
C79 C57 C73 111.6(6) . . ?
C56 C57 C73 106.0(6) . . ?
C79 C57 C58 113.1(6) . . ?
C56 C57 C58 108.8(6) . . ?
C73 C57 C58 107.4(6) . . ?
C59 C58 C63 117.7(7) . . ?
C59 C58 C57 120.6(7) . . ?
C63 C58 C57 121.6(7) . . ?
C58 C59 C60 120.9(8) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C61 C60 C59 121.1(7) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C62 C61 C60 117.9(7) . . ?
C62 C61 N7 126.4(7) . . ?
C60 C61 N7 115.6(7) . . ?
C61 C62 C63 121.3(7) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C58 121.0(7) . . ?
C62 C63 H63 119.5 . . ?
C58 C63 H63 119.5 . . ?
N7 C64 C65 122.7(9) . . ?
N7 C64 H64 118.6 . . ?
C65 C64 H64 118.6 . . ?
C66 C65 C64 178.3(10) . . ?
C65 C66 C67 177.9(9) . . ?
C68 C67 C72 119.2(7) . . ?
C68 C67 C66 120.8(8) . . ?
C72 C67 C66 120.0(8) . . ?
C67 C68 C69 120.2(8) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 121.2(8) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C69 C70 C71 118.2(7) . . ?
C69 C70 C116 120.8(7) . . ?
C71 C70 C116 120.9(7) . . ?
C72 C71 C70 121.4(7) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C71 C72 C67 119.7(7) . . ?
C71 C72 H72 120.2 . . ?
C67 C72 H72 120.2 . . ?
C74 C73 C57 117.4(6) . . ?
C74 C73 H73A 107.9 . . ?
C57 C73 H73A 107.9 . . ?
C74 C73 H73B 107.9 . . ?
C57 C73 H73B 107.9 . . ?
H73A C73 H73B 107.2 . . ?
C75 C74 C73 108.6(6) . . ?
C75 C74 H74A 110.0 . . ?
C73 C74 H74A 110.0 . . ?
C75 C74 H74B 110.0 . . ?
C73 C74 H74B 110.0 . . ?
H74A C74 H74B 108.3 . . ?
C76 C75 C74 115.5(7) . . ?
C76 C75 H75A 108.4 . . ?
C74 C75 H75A 108.4 . . ?
C76 C75 H75B 108.4 . . ?
C74 C75 H75B 108.4 . . ?
H75A C75 H75B 107.5 . . ?
O6 C76 O5 124.2(8) . . ?
O6 C76 C75 125.6(8) . . ?
O5 C76 C75 110.0(8) . . ?
C78 C77 O5 95.1(11) . . ?
C78 C77 H77A 112.7 . . ?
O5 C77 H77A 112.7 . . ?
C78 C77 H77B 112.7 . . ?
O5 C77 H77B 112.7 . . ?
H77A C77 H77B 110.2 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 N4 105.6(7) . . ?
C80 C79 C57 132.4(7) . . ?
N4 C79 C57 122.0(6) . . ?
C79 C80 C81 108.5(6) . . ?
C79 C80 H80 125.7 . . ?
C81 C80 H80 125.7 . . ?
C82 C81 C80 110.0(6) . . ?
C82 C81 H81 125.0 . . ?
C80 C81 H81 125.0 . . ?
C81 C82 N4 104.9(7) . . ?
C81 C82 C83 131.7(7) . . ?
N4 C82 C83 123.4(6) . . ?
C82 C83 C1 110.6(6) . . ?
C82 C83 C84 111.2(6) . . ?
C1 C83 C84 109.5(6) . . ?
C82 C83 C99 109.8(6) . . ?
C1 C83 C99 106.1(6) . . ?
C84 C83 C99 109.5(6) . . ?
C85 C84 C89 117.2(7) . . ?
C85 C84 C83 122.3(6) . . ?
C89 C84 C83 120.4(6) . . ?
C84 C85 C86 121.9(7) . . ?
C84 C85 H85 119.0 . . ?
C86 C85 H85 119.0 . . ?
C87 C86 C85 119.6(7) . . ?
C87 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C86 C87 C88 118.9(7) . . ?
C86 C87 N8 125.7(7) . . ?
C88 C87 N8 115.3(7) . . ?
C89 C88 C87 120.4(7) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C88 C89 C84 121.6(7) . . ?
C88 C89 H89 119.2 . . ?
C84 C89 H89 119.2 . . ?
N8 C90 C91 123.2(8) . . ?
N8 C90 H90 118.4 . . ?
C91 C90 H90 118.4 . . ?
C92 C91 C90 178.4(10) . . ?
C91 C92 C93 176.3(8) . . ?
C94 C93 C98 117.6(7) . . ?
C94 C93 C92 122.5(7) . . ?
C98 C93 C92 119.9(7) . . ?
C95 C94 C93 121.1(7) . . ?
C95 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C94 C95 C96 121.3(7) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 H95 119.3 . . ?
C97 C96 C95 117.9(7) . . ?
C97 C96 C122 121.9(7) . . ?
C95 C96 C122 120.2(6) . . ?
C98 C97 C96 121.0(7) . . ?
C98 C97 H97 119.5 . . ?
C96 C97 H97 119.5 . . ?
C97 C98 C93 121.0(7) . . ?
C97 C98 H98 119.5 . . ?
C93 C98 H98 119.5 . . ?
C100 C99 C83 118.6(6) . . ?
C100 C99 H99A 107.7 . . ?
C83 C99 H99A 107.7 . . ?
C100 C99 H99B 107.7 . . ?
C83 C99 H99B 107.7 . . ?
H99A C99 H99B 107.1 . . ?
C101 C100 C99 110.2(6) . . ?
C101 C100 H10A 109.6 . . ?
C99 C100 H10A 109.6 . . ?
C101 C100 H10B 109.6 . . ?
C99 C100 H10B 109.6 . . ?
H10A C100 H10B 108.1 . . ?
C102 C101 C100 115.5(7) . . ?
C102 C101 H10C 108.4 . . ?
C100 C101 H10C 108.4 . . ?
C102 C101 H10D 108.4 . . ?
C100 C101 H10D 108.4 . . ?
H10C C101 H10D 107.5 . . ?
O8 C102 O7 123.3(8) . . ?
O8 C102 C101 125.3(8) . . ?
O7 C102 C101 110.5(8) . . ?
C104 C103 O7 104.7(9) . . ?
C104 C103 H10E 110.8 . . ?
O7 C103 H10E 110.8 . . ?
C104 C103 H10F 110.8 . . ?
O7 C103 H10F 110.8 . . ?
H10E C103 H10F 108.9 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C106 C105 C127 111.7(6) . . ?
C106 C105 C128 109.6(6) . . ?
C127 C105 C128 107.8(6) . . ?
C106 C105 C18 108.4(6) . . ?
C127 C105 C18 109.6(6) . . ?
C128 C105 C18 109.8(6) . . ?
C107 C106 N9 106.6(7) . . ?
C107 C106 C105 131.8(7) . . ?
N9 C106 C105 121.2(6) . . ?
C106 C107 C108 108.0(7) . . ?
C106 C107 H107 126.0 . . ?
C108 C107 H107 126.0 . . ?
C109 C108 C107 108.2(7) . . ?
C109 C108 H108 125.9 . . ?
C107 C108 H108 125.9 . . ?
C108 C109 N9 106.6(7) . . ?
C108 C109 C110 131.0(7) . . ?
N9 C109 C110 122.3(6) . . ?
C109 C110 C112 110.3(6) . . ?
C109 C110 C111 111.8(6) . . ?
C112 C110 C111 108.7(6) . . ?
C109 C110 C44 108.7(6) . . ?
C112 C110 C44 110.3(6) . . ?
C111 C110 C44 106.9(6) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C113 C112 N10 108.6(7) . . ?
C113 C112 C110 130.7(7) . . ?
N10 C112 C110 120.7(7) . . ?
C112 C113 C114 106.2(7) . . ?
C112 C113 H113 126.9 . . ?
C114 C113 H113 126.9 . . ?
C115 C114 C113 108.9(7) . . ?
C115 C114 H114 125.6 . . ?
C113 C114 H114 125.6 . . ?
C114 C115 N10 106.6(6) . . ?
C114 C115 C116 132.3(7) . . ?
N10 C115 C116 120.5(6) . . ?
C118 C116 C115 112.5(6) . . ?
C118 C116 C117 109.4(6) . . ?
C115 C116 C117 109.0(6) . . ?
C118 C116 C70 109.7(6) . . ?
C115 C116 C70 109.5(6) . . ?
C117 C116 C70 106.6(6) . . ?
C116 C117 H11D 109.5 . . ?
C116 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C116 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
N11 C118 C119 104.9(7) . . ?
N11 C118 C116 124.6(7) . . ?
C119 C118 C116 130.5(7) . . ?
C118 C119 C120 108.6(7) . . ?
C118 C119 H119 125.7 . . ?
C120 C119 H119 125.7 . . ?
C121 C120 C119 108.7(7) . . ?
C121 C120 H120 125.7 . . ?
C119 C120 H120 125.7 . . ?
N11 C121 C120 104.4(7) . . ?
N11 C121 C122 122.5(6) . . ?
C120 C121 C122 133.0(7) . . ?
C121 C122 C124 111.8(6) . . ?
C121 C122 C96 109.5(6) . . ?
C124 C122 C96 110.9(6) . . ?
C121 C122 C123 108.8(6) . . ?
C124 C122 C123 107.4(6) . . ?
C96 C122 C123 108.4(6) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C125 C124 N12 106.0(6) . . ?
C125 C124 C122 131.6(7) . . ?
N12 C124 C122 121.4(7) . . ?
C124 C125 C126 108.7(7) . . ?
C124 C125 H125 125.6 . . ?
C126 C125 H125 125.6 . . ?
C127 C126 C125 108.7(7) . . ?
C127 C126 H126 125.6 . . ?
C125 C126 H126 125.6 . . ?
C126 C127 N12 105.6(7) . . ?
C126 C127 C105 131.1(7) . . ?
N12 C127 C105 123.0(7) . . ?
C105 C128 H12D 109.5 . . ?
C105 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C105 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C2R C1R C6R 120.0 . . ?
C2R C1R H1R 120.0 . . ?
C6R C1R H1R 120.0 . . ?
C3R C2R C1R 120.0 . . ?
C3R C2R Cl2R 118.8(9) . . ?
C1R C2R Cl2R 121.2(9) . . ?
C4R C3R C2R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C2R C3R H3R 120.0 . . ?
C3R C4R C5R 120.0 . . ?
C3R C4R Cl1R 117.4(9) . . ?
C5R C4R Cl1R 122.6(9) . . ?
C4R C5R C6R 120.0 . . ?
C4R C5R Cl3R 120.3(10) . . ?
C6R C5R Cl3R 119.7(10) . . ?
C5R C6R C1R 120.0 . . ?
C5R C6R H6R 120.0 . . ?
C1R C6R H6R 120.0 . . ?
C6A C1A C2A 120.4(11) . . ?
C6A C1A C7A 119.3(11) . . ?
C2A C1A C7A 120.3(10) . . ?
C3A C2A C1A 121.4(12) . . ?
C3A C2A H2A 119.3 . . ?
C1A C2A H2A 119.3 . . ?
C4A C3A C2A 116.5(12) . . ?
C4A C3A F2A 124.1(11) . . ?
C2A C3A F2A 119.4(11) . . ?
C3A C4A C5A 124.9(12) . . ?
C3A C4A F1A 118.7(11) . . ?
C5A C4A F1A 116.3(11) . . ?
C4A C5A C6A 115.1(12) . . ?
C4A C5A H5A 122.5 . . ?
C6A C5A H5A 122.5 . . ?
C1A C6A C5A 121.5(12) . . ?
C1A C6A H6A 119.2 . . ?
C5A C6A H6A 119.2 . . ?
N1A C7A C1A 176.4(13) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl2S 124.8(12) . . ?
C6S C1S Cl2S 115.2(12) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl1S 121.6(15) . . ?
C1S C2S Cl1S 117.8(15) . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S Cl3S 121.0(12) . . ?
C6S C5S Cl3S 118.9(12) . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C6U C1U F1U 117.5(15) . . ?
C6U C1U C2U 122.3(14) . . ?
F1U C1U C2U 120.3(15) . . ?
C1U C2U C3U 115.7(15) . . ?
C1U C2U H2U 122.1 . . ?
C3U C2U H2U 122.1 . . ?
C4U C3U C2U 122.0(17) . . ?
C4U C3U H3U 119.0 . . ?
C2U C3U H3U 119.0 . . ?
C3U C4U C5U 120.2(18) . . ?
C3U C4U H4U 119.9 . . ?
C5U C4U H4U 119.9 . . ?
C4U C5U C6U 118.6(17) . . ?
C4U C5U H5U 120.7 . . ?
C6U C5U H5U 120.7 . . ?
C1U C6U F2U 122.2(17) . . ?
C1U C6U C5U 121.1(16) . . ?
F2U C6U C5U 116.3(17) . . ?
C6U' C1U' F1U' 117.1(14) . . ?
C6U' C1U' C2U' 122.4(14) . . ?
F1U' C1U' C2U' 120.5(14) . . ?
C1U' C2U' C3U' 115.7(14) . . ?
C1U' C2U' H2U' 122.1 . . ?
C3U' C2U' H2U' 122.1 . . ?
C4U' C3U' C2U' 121.7(16) . . ?
C4U' C3U' H3U' 119.1 . . ?
C2U' C3U' H3U' 119.1 . . ?
C3U' C4U' C5U' 120.5(18) . . ?
C3U' C4U' H4U' 119.8 . . ?
C5U' C4U' H4U' 119.8 . . ?
C4U' C5U' C6U' 118.5(17) . . ?
C4U' C5U' H5U' 120.8 . . ?
C6U' C5U' H5U' 120.8 . . ?
C1U' C6U' F2U' 122.1(16) . . ?
C1U' C6U' C5U' 121.1(15) . . ?
F2U' C6U' C5U' 116.8(16) . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T F1T 129.3(10) . . ?
C6T C1T F1T 110.7(10) . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
F2T C6T C5T 129.6(11) . . ?
F2T C6T C1T 110.3(11) . . ?
C5T C6T C1T 120.0 . . ?
C2T' C1T' C6T' 119.8(5) . . ?
C2T' C1T' F1T' 130.0(11) . . ?
C6T' C1T' F1T' 109.9(10) . . ?
C1T' C2T' C3T' 120.0(6) . . ?
C1T' C2T' H2T' 120.0 . . ?
C3T' C2T' H2T' 120.0 . . ?
C4T' C3T' C2T' 119.9(6) . . ?
C4T' C3T' H3T' 120.0 . . ?
C2T' C3T' H3T' 120.0 . . ?
C5T' C4T' C3T' 119.9(6) . . ?
C5T' C4T' H4T' 120.1 . . ?
C3T' C4T' H4T' 120.1 . . ?
C6T' C5T' C4T' 119.9(6) . . ?
C6T' C5T' H5T' 120.0 . . ?
C4T' C5T' H5T' 120.0 . . ?
F2T' C6T' C5T' 129.5(12) . . ?
F2T' C6T' C1T' 110.0(12) . . ?
C5T' C6T' C1T' 120.0(6) . . ?
H1W O1W H2W 108.4(14) . . ?
C2S' C1S' C6S' 120.0 . . ?
C2S' C1S' Cl2' 118.0(9) . . ?
C6S' C1S' Cl2' 122.0(9) . . ?
C1S' C2S' C3S' 120.0 . . ?
C1S' C2S' Cl3' 121.7(10) . . ?
C3S' C2S' Cl3' 118.2(10) . . ?
C4S' C3S' C2S' 120.0 . . ?
C4S' C3S' H3S' 120.0 . . ?
C2S' C3S' H3S' 120.0 . . ?
C3S' C4S' C5S' 120.0 . . ?
C3S' C4S' Cl1' 124.0(10) . . ?
C5S' C4S' Cl1' 115.7(10) . . ?
C6S' C5S' C4S' 120.0 . . ?
C6S' C5S' H5S' 120.0 . . ?
C4S' C5S' H5S' 120.0 . . ?
C5S' C6S' C1S' 120.0 . . ?
C5S' C6S' H6S' 120.0 . . ?
C1S' C6S' H6S' 120.0 . . ?
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
C2 C1 1.366(11) . ?
C2 C3 1.426(11) . ?
C2 H2 0.9500 . ?
N3 C56 1.388(9) . ?
N3 C53 1.402(9) . ?
N3 H3A 0.8800 . ?
O3 C50 1.361(11) . ?
O3 C51 1.478(12) . ?
C3 C4 1.376(11) . ?
C3 H3 0.9500 . ?
N4 C82 1.401(9) . ?
N4 C79 1.408(9) . ?
N4 H4 0.8800 . ?
N5 C12 1.265(10) . ?
N5 C9 1.417(10) . ?
O4 C50 1.211(12) . ?
C4 N1 1.398(9) . ?
C4 C5 1.547(10) . ?
O5 C76 1.332(11) . ?
O5 C77 1.616(13) . ?
C5 C27 1.524(11) . ?
C5 C6 1.554(10) . ?
C5 C21 1.593(10) . ?
N6 C38 1.261(11) . ?
N6 C35 1.419(9) . ?
O6 C76 1.216(10) . ?
C6 C7 1.405(10) . ?
C6 C11 1.413(10) . ?
N7 C64 1.234(11) . ?
N7 C61 1.434(10) . ?
O7 C102 1.368(11) . ?
O7 C103 1.513(12) . ?
C7 C8 1.412(11) . ?
C7 H7 0.9500 . ?
N8 C90 1.234(11) . ?
N8 C87 1.445(10) . ?
O8 C102 1.220(10) . ?
C8 C9 1.398(11) . ?
C8 H8 0.9500 . ?
N9 C109 1.388(10) . ?
N9 C106 1.399(10) . ?
N9 H9 0.8800 . ?
N10 C112 1.395(10) . ?
N10 C115 1.418(10) . ?
N10 H10J 0.8800 . ?
C9 C10 1.415(11) . ?
C10 C11 1.408(10) . ?
C10 H10 0.9500 . ?
N11 C118 1.390(10) . ?
N11 C121 1.399(10) . ?
N11 H11G 0.8800 . ?
C11 H11 0.9500 . ?
N12 C124 1.390(10) . ?
N12 C127 1.399(9) . ?
N12 H12G 0.8800 . ?
C12 C13 1.451(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.198(10) . ?
C1 N1 1.408(9) . ?
C1 C83 1.543(10) . ?
N1 H1 0.8800 . ?
O1 C24 1.362(10) . ?
O1 C25 1.464(10) . ?
N2 C30 1.385(9) . ?
N2 C27 1.397(9) . ?
N2 H2B 0.8800 . ?
O2 C24 1.226(10) . ?
C14 C15 1.444(11) . ?
C15 C20 1.411(11) . ?
C15 C16 1.419(11) . ?
C16 C17 1.389(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(11) . ?
C18 C105 1.579(10) . ?
C19 C20 1.367(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.541(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.560(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.506(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.518(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.399(10) . ?
C28 C29 1.411(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.521(11) . ?
C31 C53 1.541(10) . ?
C31 C32 1.565(10) . ?
C31 C47 1.576(11) . ?
C32 C37 1.400(10) . ?
C32 C33 1.413(10) . ?
C33 C34 1.396(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.429(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.418(11) . ?
C36 C37 1.388(11) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.419(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.211(11) . ?
C40 C41 1.461(12) . ?
C41 C46 1.416(12) . ?
C41 C42 1.417(12) . ?
C42 C43 1.388(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.438(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.413(11) . ?
C44 C110 1.564(10) . ?
C45 C46 1.403(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.514(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.560(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.489(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 C52 1.541(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.362(11) . ?
C54 C55 1.440(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.541(11) . ?
C57 C79 1.517(11) . ?
C57 C73 1.568(10) . ?
C57 C58 1.573(10) . ?
C58 C59 1.398(11) . ?
C58 C63 1.410(11) . ?
C59 C60 1.408(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.409(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(11) . ?
C62 C63 1.405(10) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.451(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.195(11) . ?
C66 C67 1.458(11) . ?
C67 C68 1.403(12) . ?
C67 C72 1.419(11) . ?
C68 C69 1.404(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.415(11) . ?
C70 C116 1.575(10) . ?
C71 C72 1.395(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.558(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.532(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.519(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C77 C78 1.375(17) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.391(10) . ?
C80 C81 1.395(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.537(11) . ?
C83 C84 1.552(10) . ?
C83 C99 1.556(10) . ?
C84 C85 1.402(10) . ?
C84 C89 1.415(11) . ?
C85 C86 1.409(11) . ?
C85 H85 0.9500 . ?
C86 C87 1.406(11) . ?
C86 H86 0.9500 . ?
C87 C88 1.410(11) . ?
C88 C89 1.390(11) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C91 1.421(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.229(11) . ?
C92 C93 1.441(11) . ?
C93 C94 1.418(11) . ?
C93 C98 1.421(11) . ?
C94 C95 1.385(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.420(11) . ?
C95 H95 0.9500 . ?
C96 C97 1.407(10) . ?
C96 C122 1.557(10) . ?
C97 C98 1.399(10) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C100 1.537(11) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.519(11) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.516(12) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C103 C104 1.427(15) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.525(11) . ?
C105 C127 1.546(11) . ?
C105 C128 1.568(10) . ?
C106 C107 1.382(10) . ?
C107 C108 1.432(11) . ?
C107 H107 0.9500 . ?
C108 C109 1.386(10) . ?
C108 H108 0.9500 . ?
C109 C110 1.527(11) . ?
C110 C112 1.545(11) . ?
C110 C111 1.546(11) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 C113 1.378(11) . ?
C113 C114 1.471(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.371(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.519(11) . ?
C116 C118 1.515(12) . ?
C116 C117 1.567(11) . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 C119 1.401(11) . ?
C119 C120 1.433(12) . ?
C119 H119 0.9500 . ?
C120 C121 1.407(11) . ?
C120 H120 0.9500 . ?
C121 C122 1.514(11) . ?
C122 C124 1.539(10) . ?
C122 C123 1.569(11) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 C125 1.378(11) . ?
C125 C126 1.410(11) . ?
C125 H125 0.9500 . ?
C126 C127 1.382(11) . ?
C126 H126 0.9500 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
Cl1R C4R 1.732(11) . ?
Cl2R C2R 1.778(12) . ?
Cl3R C5R 1.742(12) . ?
C1R C2R 1.3900 . ?
C1R C6R 1.3900 . ?
C1R H1R 0.9500 . ?
C2R C3R 1.3900 . ?
C3R C4R 1.3900 . ?
C3R H3R 0.9500 . ?
C4R C5R 1.3900 . ?
C5R C6R 1.3900 . ?
C6R H6R 0.9500 . ?
F1A C4A 1.493(13) . ?
F2A C3A 1.408(14) . ?
C1A C6A 1.343(15) . ?
C1A C2A 1.431(16) . ?
C1A C7A 1.582(18) . ?
C2A C3A 1.395(16) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.393(17) . ?
C4A C5A 1.418(17) . ?
C5A C6A 1.455(16) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A N1A 0.989(12) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S Cl2S 1.761(16) . ?
C2S C3S 1.3900 . ?
C2S Cl1S 1.68(2) . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S Cl3S 1.824(14) . ?
C6S H6S 0.9500 . ?
F1U C1U 1.370(15) . ?
F2U C6U 1.374(17) . ?
C1U C6U 1.352(19) . ?
C1U C2U 1.390(19) . ?
C2U C3U 1.43(2) . ?
C2U H2U 0.9500 . ?
C3U C4U 1.37(3) . ?
C3U H3U 0.9500 . ?
C4U C5U 1.38(3) . ?
C4U H4U 0.9500 . ?
C5U C6U 1.40(2) . ?
C5U H5U 0.9500 . ?
F1U' C1U' 1.370(14) . ?
F2U' C6U' 1.374(17) . ?
C1U' C6U' 1.353(19) . ?
C1U' C2U' 1.391(19) . ?
C2U' C3U' 1.43(2) . ?
C2U' H2U' 0.9500 . ?
C3U' C4U' 1.37(3) . ?
C3U' H3U' 0.9500 . ?
C4U' C5U' 1.38(3) . ?
C4U' H4U' 0.9500 . ?
C5U' C6U' 1.40(2) . ?
C5U' H5U' 0.9500 . ?
F1T C1T 1.460(16) . ?
F2T C6T 1.342(15) . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9500 . ?
C5T C6T 1.3900 . ?
C5T H5T 0.9500 . ?
F1T' C1T' 1.462(16) . ?
F2T' C6T' 1.341(15) . ?
C1T' C2T' 1.390(5) . ?
C1T' C6T' 1.392(5) . ?
C2T' C3T' 1.393(5) . ?
C2T' H2T' 0.9500 . ?
C3T' C4T' 1.390(5) . ?
C3T' H3T' 0.9500 . ?
C4T' C5T' 1.389(5) . ?
C4T' H4T' 0.9500 . ?
C5T' C6T' 1.389(5) . ?
C5T' H5T' 0.9500 . ?
O1W H1W 0.831(5) . ?
O1W H2W 0.831(5) . ?
C1S' C2S' 1.3900 . ?
C1S' C6S' 1.3900 . ?
C1S' Cl2' 1.754(12) . ?
C2S' C3S' 1.3900 . ?
C2S' Cl3' 1.709(14) . ?
C3S' C4S' 1.3900 . ?
C3S' H3S' 0.9500 . ?
C4S' C5S' 1.3900 . ?
C4S' Cl1' 1.673(13) . ?
C5S' C6S' 1.3900 . ?
C5S' H5S' 0.9500 . ?
C6S' H6S' 0.9500 . ?
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
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 N1 0.2(8) . . . . ?
C2 C3 C4 C5 176.5(7) . . . . ?
C3 C4 C5 C27 124.1(8) . . . . ?
N1 C4 C5 C27 -60.0(8) . . . . ?
C3 C4 C5 C6 -113.0(9) . . . . ?
N1 C4 C5 C6 62.9(8) . . . . ?
C3 C4 C5 C21 7.2(11) . . . . ?
N1 C4 C5 C21 -176.9(6) . . . . ?
C27 C5 C6 C7 143.0(7) . . . . ?
C4 C5 C6 C7 22.0(9) . . . . ?
C21 C5 C6 C7 -98.0(8) . . . . ?
C27 C5 C6 C11 -36.9(9) . . . . ?
C4 C5 C6 C11 -157.8(7) . . . . ?
C21 C5 C6 C11 82.1(8) . . . . ?
C11 C6 C7 C8 4.1(11) . . . . ?
C5 C6 C7 C8 -175.8(7) . . . . ?
C6 C7 C8 C9 -2.0(12) . . . . ?
C7 C8 C9 C10 -1.6(12) . . . . ?
C7 C8 C9 N5 177.5(7) . . . . ?
C12 N5 C9 C8 155.8(9) . . . . ?
C12 N5 C9 C10 -25.2(13) . . . . ?
C8 C9 C10 C11 3.0(12) . . . . ?
N5 C9 C10 C11 -176.0(8) . . . . ?
C9 C10 C11 C6 -0.8(11) . . . . ?
C7 C6 C11 C10 -2.7(11) . . . . ?
C5 C6 C11 C10 177.2(7) . . . . ?
C9 N5 C12 C13 -179.1(8) . . . . ?
C3 C2 C1 N1 -0.1(8) . . . . ?
C3 C2 C1 C83 -173.1(7) . . . . ?
C3 C4 N1 C1 -0.2(8) . . . . ?
C5 C4 N1 C1 -177.1(6) . . . . ?
C2 C1 N1 C4 0.2(8) . . . . ?
C83 C1 N1 C4 174.1(6) . . . . ?
C20 C15 C16 C17 4.9(13) . . . . ?
C14 C15 C16 C17 -178.5(8) . . . . ?
C15 C16 C17 C18 -2.1(14) . . . . ?
C16 C17 C18 C19 -1.4(13) . . . . ?
C16 C17 C18 C105 174.8(8) . . . . ?
C17 C18 C19 C20 1.8(13) . . . . ?
C105 C18 C19 C20 -174.5(8) . . . . ?
C18 C19 C20 C15 1.3(14) . . . . ?
C16 C15 C20 C19 -4.5(13) . . . . ?
C14 C15 C20 C19 179.0(8) . . . . ?
C27 C5 C21 C22 168.1(6) . . . . ?
C4 C5 C21 C22 -74.1(8) . . . . ?
C6 C5 C21 C22 46.3(9) . . . . ?
C5 C21 C22 C23 166.5(6) . . . . ?
C21 C22 C23 C24 174.2(7) . . . . ?
C25 O1 C24 O2 1.2(11) . . . . ?
C25 O1 C24 C23 178.8(7) . . . . ?
C22 C23 C24 O2 -16.5(11) . . . . ?
C22 C23 C24 O1 166.1(6) . . . . ?
C24 O1 C25 C26 87.7(8) . . . . ?
C30 N2 C27 C28 -3.4(8) . . . . ?
C30 N2 C27 C5 177.3(6) . . . . ?
C4 C5 C27 N2 90.4(8) . . . . ?
C6 C5 C27 N2 -31.3(9) . . . . ?
C21 C5 C27 N2 -151.5(6) . . . . ?
C4 C5 C27 C28 -88.7(9) . . . . ?
C6 C5 C27 C28 149.6(7) . . . . ?
C21 C5 C27 C28 29.4(10) . . . . ?
N2 C27 C28 C29 1.5(8) . . . . ?
C5 C27 C28 C29 -179.3(7) . . . . ?
C27 C28 C29 C30 0.8(8) . . . . ?
C27 N2 C30 C29 3.9(8) . . . . ?
C27 N2 C30 C31 -178.7(6) . . . . ?
C28 C29 C30 N2 -2.8(8) . . . . ?
C28 C29 C30 C31 180.0(7) . . . . ?
N2 C30 C31 C53 -87.8(8) . . . . ?
C29 C30 C31 C53 88.9(9) . . . . ?
N2 C30 C31 C32 32.7(9) . . . . ?
C29 C30 C31 C32 -150.5(7) . . . . ?
N2 C30 C31 C47 152.3(6) . . . . ?
C29 C30 C31 C47 -30.9(10) . . . . ?
C30 C31 C32 C37 -137.9(7) . . . . ?
C53 C31 C32 C37 -16.8(10) . . . . ?
C47 C31 C32 C37 102.6(8) . . . . ?
C30 C31 C32 C33 44.7(9) . . . . ?
C53 C31 C32 C33 165.7(7) . . . . ?
C47 C31 C32 C33 -74.9(9) . . . . ?
C37 C32 C33 C34 3.1(11) . . . . ?
C31 C32 C33 C34 -179.3(7) . . . . ?
C32 C33 C34 C35 1.9(12) . . . . ?
C38 N6 C35 C36 158.4(8) . . . . ?
C38 N6 C35 C34 -26.4(13) . . . . ?
C33 C34 C35 C36 -7.1(12) . . . . ?
C33 C34 C35 N6 177.7(8) . . . . ?
N6 C35 C36 C37 -176.8(7) . . . . ?
C34 C35 C36 C37 7.6(12) . . . . ?
C35 C36 C37 C32 -2.6(13) . . . . ?
C33 C32 C37 C36 -2.8(11) . . . . ?
C31 C32 C37 C36 179.8(7) . . . . ?
C35 N6 C38 C39 -174.9(8) . . . . ?
C46 C41 C42 C43 -2.7(13) . . . . ?
C40 C41 C42 C43 177.0(8) . . . . ?
C41 C42 C43 C44 4.8(13) . . . . ?
C42 C43 C44 C45 -5.0(12) . . . . ?
C42 C43 C44 C110 -179.4(8) . . . . ?
C43 C44 C45 C46 3.1(12) . . . . ?
C110 C44 C45 C46 177.4(7) . . . . ?
C44 C45 C46 C41 -1.1(13) . . . . ?
C42 C41 C46 C45 0.8(13) . . . . ?
C40 C41 C46 C45 -178.9(8) . . . . ?
C30 C31 C47 C48 -165.0(6) . . . . ?
C53 C31 C47 C48 74.9(8) . . . . ?
C32 C31 C47 C48 -44.4(9) . . . . ?
C31 C47 C48 C49 -177.4(6) . . . . ?
C47 C48 C49 C50 -174.9(8) . . . . ?
C51 O3 C50 O4 -0.4(18) . . . . ?
C51 O3 C50 C49 -177.5(9) . . . . ?
C48 C49 C50 O4 -1.1(17) . . . . ?
C48 C49 C50 O3 175.9(8) . . . . ?
C50 O3 C51 C52 -169.7(10) . . . . ?
C56 N3 C53 C54 -0.4(8) . . . . ?
C56 N3 C53 C31 176.7(6) . . . . ?
C30 C31 C53 C54 -124.1(9) . . . . ?
C32 C31 C53 C54 114.4(9) . . . . ?
C47 C31 C53 C54 -4.6(11) . . . . ?
C30 C31 C53 N3 59.7(8) . . . . ?
C32 C31 C53 N3 -61.7(9) . . . . ?
C47 C31 C53 N3 179.2(6) . . . . ?
N3 C53 C54 C55 0.6(8) . . . . ?
C31 C53 C54 C55 -176.0(7) . . . . ?
C53 C54 C55 C56 -0.6(9) . . . . ?
C54 C55 C56 N3 0.3(8) . . . . ?
C54 C55 C56 C57 174.6(7) . . . . ?
C53 N3 C56 C55 0.0(8) . . . . ?
C53 N3 C56 C57 -174.9(6) . . . . ?
C55 C56 C57 C79 123.0(8) . . . . ?
N3 C56 C57 C79 -63.5(8) . . . . ?
C55 C56 C57 C73 2.4(11) . . . . ?
N3 C56 C57 C73 175.9(6) . . . . ?
C55 C56 C57 C58 -112.9(9) . . . . ?
N3 C56 C57 C58 60.7(9) . . . . ?
C79 C57 C58 C59 149.8(7) . . . . ?
C56 C57 C58 C59 27.8(9) . . . . ?
C73 C57 C58 C59 -86.5(8) . . . . ?
C79 C57 C58 C63 -33.2(9) . . . . ?
C56 C57 C58 C63 -155.2(7) . . . . ?
C73 C57 C58 C63 90.4(8) . . . . ?
C63 C58 C59 C60 4.0(11) . . . . ?
C57 C58 C59 C60 -179.0(7) . . . . ?
C58 C59 C60 C61 -1.4(12) . . . . ?
C59 C60 C61 C62 -1.1(12) . . . . ?
C59 C60 C61 N7 176.7(7) . . . . ?
C64 N7 C61 C62 -4.4(14) . . . . ?
C64 N7 C61 C60 178.1(9) . . . . ?
C60 C61 C62 C63 0.9(12) . . . . ?
N7 C61 C62 C63 -176.7(7) . . . . ?
C61 C62 C63 C58 1.9(12) . . . . ?
C59 C58 C63 C62 -4.2(11) . . . . ?
C57 C58 C63 C62 178.8(7) . . . . ?
C61 N7 C64 C65 178.1(8) . . . . ?
C72 C67 C68 C69 2.6(12) . . . . ?
C66 C67 C68 C69 -177.0(8) . . . . ?
C67 C68 C69 C70 0.1(13) . . . . ?
C68 C69 C70 C71 -2.0(12) . . . . ?
C68 C69 C70 C116 179.7(7) . . . . ?
C69 C70 C71 C72 1.3(11) . . . . ?
C116 C70 C71 C72 179.5(7) . . . . ?
C70 C71 C72 C67 1.4(11) . . . . ?
C68 C67 C72 C71 -3.3(12) . . . . ?
C66 C67 C72 C71 176.3(7) . . . . ?
C79 C57 C73 C74 61.9(8) . . . . ?
C56 C57 C73 C74 -178.9(6) . . . . ?
C58 C57 C73 C74 -62.7(8) . . . . ?
C57 C73 C74 C75 169.4(6) . . . . ?
C73 C74 C75 C76 164.4(7) . . . . ?
C77 O5 C76 O6 -11.5(14) . . . . ?
C77 O5 C76 C75 164.1(8) . . . . ?
C74 C75 C76 O6 -0.3(13) . . . . ?
C74 C75 C76 O5 -175.8(7) . . . . ?
C76 O5 C77 C78 93.4(11) . . . . ?
C82 N4 C79 C80 -2.5(7) . . . . ?
C82 N4 C79 C57 179.0(6) . . . . ?
C56 C57 C79 C80 -93.5(9) . . . . ?
C73 C57 C79 C80 23.6(11) . . . . ?
C58 C57 C79 C80 144.9(7) . . . . ?
C56 C57 C79 N4 84.6(8) . . . . ?
C73 C57 C79 N4 -158.4(6) . . . . ?
C58 C57 C79 N4 -37.0(9) . . . . ?
N4 C79 C80 C81 0.9(8) . . . . ?
C57 C79 C80 C81 179.1(7) . . . . ?
C79 C80 C81 C82 1.1(8) . . . . ?
C80 C81 C82 N4 -2.6(8) . . . . ?
C80 C81 C82 C83 177.4(7) . . . . ?
C79 N4 C82 C81 3.2(7) . . . . ?
C79 N4 C82 C83 -176.9(6) . . . . ?
C81 C82 C83 C1 95.1(9) . . . . ?
N4 C82 C83 C1 -84.9(8) . . . . ?
C81 C82 C83 C84 -143.1(7) . . . . ?
N4 C82 C83 C84 37.0(8) . . . . ?
C81 C82 C83 C99 -21.7(10) . . . . ?
N4 C82 C83 C99 158.3(6) . . . . ?
C2 C1 C83 C82 -127.3(8) . . . . ?
N1 C1 C83 C82 60.6(8) . . . . ?
C2 C1 C83 C84 109.8(9) . . . . ?
N1 C1 C83 C84 -62.3(9) . . . . ?
C2 C1 C83 C99 -8.3(11) . . . . ?
N1 C1 C83 C99 179.6(6) . . . . ?
C82 C83 C84 C85 35.1(9) . . . . ?
C1 C83 C84 C85 157.6(7) . . . . ?
C99 C83 C84 C85 -86.4(9) . . . . ?
C82 C83 C84 C89 -149.3(7) . . . . ?
C1 C83 C84 C89 -26.8(10) . . . . ?
C99 C83 C84 C89 89.2(8) . . . . ?
C89 C84 C85 C86 4.2(11) . . . . ?
C83 C84 C85 C86 179.9(7) . . . . ?
C84 C85 C86 C87 -0.8(12) . . . . ?
C85 C86 C87 C88 -3.7(13) . . . . ?
C85 C86 C87 N8 179.5(8) . . . . ?
C90 N8 C87 C86 -10.0(16) . . . . ?
C90 N8 C87 C88 173.2(10) . . . . ?
C86 C87 C88 C89 4.7(13) . . . . ?
N8 C87 C88 C89 -178.2(8) . . . . ?
C87 C88 C89 C84 -1.3(13) . . . . ?
C85 C84 C89 C88 -3.1(12) . . . . ?
C83 C84 C89 C88 -178.9(7) . . . . ?
C87 N8 C90 C91 -174.8(9) . . . . ?
C98 C93 C94 C95 2.8(12) . . . . ?
C92 C93 C94 C95 -176.4(7) . . . . ?
C93 C94 C95 C96 -0.7(12) . . . . ?
C94 C95 C96 C97 -2.2(11) . . . . ?
C94 C95 C96 C122 179.0(7) . . . . ?
C95 C96 C97 C98 2.9(11) . . . . ?
C122 C96 C97 C98 -178.3(7) . . . . ?
C96 C97 C98 C93 -0.9(12) . . . . ?
C94 C93 C98 C97 -2.0(11) . . . . ?
C92 C93 C98 C97 177.2(7) . . . . ?
C82 C83 C99 C100 -58.6(9) . . . . ?
C1 C83 C99 C100 -178.2(7) . . . . ?
C84 C83 C99 C100 63.7(9) . . . . ?
C83 C99 C100 C101 -172.8(7) . . . . ?
C99 C100 C101 C102 -171.2(7) . . . . ?
C103 O7 C102 O8 -6.0(14) . . . . ?
C103 O7 C102 C101 -175.7(8) . . . . ?
C100 C101 C102 O8 3.0(13) . . . . ?
C100 C101 C102 O7 172.4(7) . . . . ?
C102 O7 C103 C104 -76.0(12) . . . . ?
C17 C18 C105 C106 -101.0(9) . . . . ?
C19 C18 C105 C106 75.1(9) . . . . ?
C17 C18 C105 C127 21.2(10) . . . . ?
C19 C18 C105 C127 -162.8(7) . . . . ?
C17 C18 C105 C128 139.4(8) . . . . ?
C19 C18 C105 C128 -44.6(10) . . . . ?
C109 N9 C106 C107 1.9(8) . . . . ?
C109 N9 C106 C105 -171.7(6) . . . . ?
C127 C105 C106 C107 104.9(8) . . . . ?
C128 C105 C106 C107 -14.5(10) . . . . ?
C18 C105 C106 C107 -134.3(8) . . . . ?
C127 C105 C106 N9 -83.3(8) . . . . ?
C128 C105 C106 N9 157.4(6) . . . . ?
C18 C105 C106 N9 37.6(8) . . . . ?
N9 C106 C107 C108 -1.3(8) . . . . ?
C105 C106 C107 C108 171.5(7) . . . . ?
C106 C107 C108 C109 0.2(8) . . . . ?
C107 C108 C109 N9 1.0(8) . . . . ?
C107 C108 C109 C110 -174.9(7) . . . . ?
C106 N9 C109 C108 -1.8(8) . . . . ?
C106 N9 C109 C110 174.5(6) . . . . ?
C108 C109 C110 C112 -98.9(9) . . . . ?
N9 C109 C110 C112 85.7(8) . . . . ?
C108 C109 C110 C111 22.2(11) . . . . ?
N9 C109 C110 C111 -153.1(6) . . . . ?
C108 C109 C110 C44 140.0(8) . . . . ?
N9 C109 C110 C44 -35.3(9) . . . . ?
C45 C44 C110 C109 142.3(7) . . . . ?
C43 C44 C110 C109 -43.4(9) . . . . ?
C45 C44 C110 C112 21.2(10) . . . . ?
C43 C44 C110 C112 -164.5(7) . . . . ?
C45 C44 C110 C111 -96.8(8) . . . . ?
C43 C44 C110 C111 77.5(9) . . . . ?
C115 N10 C112 C113 0.6(8) . . . . ?
C115 N10 C112 C110 -177.1(6) . . . . ?
C109 C110 C112 C113 130.1(8) . . . . ?
C111 C110 C112 C113 7.1(11) . . . . ?
C44 C110 C112 C113 -109.8(9) . . . . ?
C109 C110 C112 N10 -52.8(9) . . . . ?
C111 C110 C112 N10 -175.7(6) . . . . ?
C44 C110 C112 N10 67.3(9) . . . . ?
N10 C112 C113 C114 -1.0(8) . . . . ?
C110 C112 C113 C114 176.4(7) . . . . ?
C112 C113 C114 C115 1.0(9) . . . . ?
C113 C114 C115 N10 -0.6(8) . . . . ?
C113 C114 C115 C116 -171.7(7) . . . . ?
C112 N10 C115 C114 0.0(8) . . . . ?
C112 N10 C115 C116 172.4(6) . . . . ?
C114 C115 C116 C118 -136.2(9) . . . . ?
N10 C115 C116 C118 53.7(9) . . . . ?
C114 C115 C116 C117 -14.7(11) . . . . ?
N10 C115 C116 C117 175.2(6) . . . . ?
C114 C115 C116 C70 101.6(9) . . . . ?
N10 C115 C116 C70 -68.5(9) . . . . ?
C69 C70 C116 C118 -146.2(7) . . . . ?
C71 C70 C116 C118 35.6(9) . . . . ?
C69 C70 C116 C115 -22.3(10) . . . . ?
C71 C70 C116 C115 159.5(7) . . . . ?
C69 C70 C116 C117 95.5(8) . . . . ?
C71 C70 C116 C117 -82.7(9) . . . . ?
C121 N11 C118 C119 3.5(8) . . . . ?
C121 N11 C118 C116 -175.8(6) . . . . ?
C115 C116 C118 N11 -81.9(8) . . . . ?
C117 C116 C118 N11 156.8(6) . . . . ?
C70 C116 C118 N11 40.2(9) . . . . ?
C115 C116 C118 C119 99.0(9) . . . . ?
C117 C116 C118 C119 -22.3(10) . . . . ?
C70 C116 C118 C119 -138.9(7) . . . . ?
N11 C118 C119 C120 -2.5(8) . . . . ?
C116 C118 C119 C120 176.7(7) . . . . ?
C118 C119 C120 C121 0.8(8) . . . . ?
C118 N11 C121 C120 -3.0(8) . . . . ?
C118 N11 C121 C122 173.9(6) . . . . ?
C119 C120 C121 N11 1.2(8) . . . . ?
C119 C120 C121 C122 -175.2(7) . . . . ?
N11 C121 C122 C124 84.2(8) . . . . ?
C120 C121 C122 C124 -100.0(9) . . . . ?
N11 C121 C122 C96 -39.1(9) . . . . ?
C120 C121 C122 C96 136.8(8) . . . . ?
N11 C121 C122 C123 -157.4(6) . . . . ?
C120 C121 C122 C123 18.5(11) . . . . ?
C97 C96 C122 C121 132.3(7) . . . . ?
C95 C96 C122 C121 -48.9(9) . . . . ?
C97 C96 C122 C124 8.5(10) . . . . ?
C95 C96 C122 C124 -172.7(7) . . . . ?
C97 C96 C122 C123 -109.2(8) . . . . ?
C95 C96 C122 C123 69.6(9) . . . . ?
C127 N12 C124 C125 -1.1(8) . . . . ?
C127 N12 C124 C122 -170.9(6) . . . . ?
C121 C122 C124 C125 144.1(8) . . . . ?
C96 C122 C124 C125 -93.4(9) . . . . ?
C123 C122 C124 C125 24.9(11) . . . . ?
C121 C122 C124 N12 -49.0(9) . . . . ?
C96 C122 C124 N12 73.4(9) . . . . ?
C123 C122 C124 N12 -168.3(6) . . . . ?
N12 C124 C125 C126 0.7(8) . . . . ?
C122 C124 C125 C126 169.0(7) . . . . ?
C124 C125 C126 C127 0.0(9) . . . . ?
C125 C126 C127 N12 -0.7(8) . . . . ?
C125 C126 C127 C105 -174.5(7) . . . . ?
C124 N12 C127 C126 1.1(8) . . . . ?
C124 N12 C127 C105 175.5(6) . . . . ?
C106 C105 C127 C126 -143.7(8) . . . . ?
C128 C105 C127 C126 -23.3(10) . . . . ?
C18 C105 C127 C126 96.1(9) . . . . ?
C106 C105 C127 N12 43.4(9) . . . . ?
C128 C105 C127 N12 163.8(6) . . . . ?
C18 C105 C127 N12 -76.7(8) . . . . ?
C6R C1R C2R C3R 0.0 . . . . ?
C6R C1R C2R Cl2R 179.2(9) . . . . ?
C1R C2R C3R C4R 0.0 . . . . ?
Cl2R C2R C3R C4R -179.2(9) . . . . ?
C2R C3R C4R C5R 0.0 . . . . ?
C2R C3R C4R Cl1R 179.5(11) . . . . ?
C3R C4R C5R C6R 0.0 . . . . ?
Cl1R C4R C5R C6R -179.5(12) . . . . ?
C3R C4R C5R Cl3R -179.6(9) . . . . ?
Cl1R C4R C5R Cl3R 0.9(10) . . . . ?
C4R C5R C6R C1R 0.0 . . . . ?
Cl3R C5R C6R C1R 179.6(9) . . . . ?
C2R C1R C6R C5R 0.0 . . . . ?
C6A C1A C2A C3A -2.5(16) . . . . ?
C7A C1A C2A C3A 177.8(9) . . . . ?
C1A C2A C3A C4A 1.8(16) . . . . ?
C1A C2A C3A F2A -177.0(9) . . . . ?
C2A C3A C4A C5A -2.2(17) . . . . ?
F2A C3A C4A C5A 176.7(10) . . . . ?
C2A C3A C4A F1A 177.9(9) . . . . ?
F2A C3A C4A F1A -3.3(16) . . . . ?
C3A C4A C5A C6A 2.8(18) . . . . ?
F1A C4A C5A C6A -177.2(9) . . . . ?
C2A C1A C6A C5A 3.2(16) . . . . ?
C7A C1A C6A C5A -177.1(9) . . . . ?
C4A C5A C6A C1A -3.3(17) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
Cl2S C1S C2S C3S 178.7(14) . . . . ?
C6S C1S C2S Cl1S -171.0(17) . . . . ?
Cl2S C1S C2S Cl1S 7.6(17) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
Cl1S C2S C3S C4S 170.7(18) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C3S C4S C5S Cl3S 178.2(14) . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
Cl3S C5S C6S C1S -178.2(14) . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
Cl2S C1S C6S C5S -178.8(13) . . . . ?
C6U C1U C2U C3U 4(7) . . . . ?
F1U C1U C2U C3U -177(4) . . . . ?
C1U C2U C3U C4U 1(5) . . . . ?
C2U C3U C4U C5U -3(4) . . . . ?
C3U C4U C5U C6U 1(5) . . . . ?
F1U C1U C6U F2U 3(7) . . . . ?
C2U C1U C6U F2U -178(5) . . . . ?
F1U C1U C6U C5U 175(4) . . . . ?
C2U C1U C6U C5U -6(8) . . . . ?
C4U C5U C6U C1U 3(6) . . . . ?
C4U C5U C6U F2U 176(3) . . . . ?
C6U' C1U' C2U' C3U' 4(5) . . . . ?
F1U' C1U' C2U' C3U' -178(3) . . . . ?
C1U' C2U' C3U' C4U' -4(4) . . . . ?
C2U' C3U' C4U' C5U' 2(3) . . . . ?
C3U' C4U' C5U' C6U' 1(3) . . . . ?
F1U' C1U' C6U' F2U' 0(5) . . . . ?
C2U' C1U' C6U' F2U' 178(3) . . . . ?
F1U' C1U' C6U' C5U' -180(3) . . . . ?
C2U' C1U' C6U' C5U' -1(5) . . . . ?
C4U' C5U' C6U' C1U' -1(4) . . . . ?
C4U' C5U' C6U' F2U' 179(2) . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
F1T C1T C2T C3T -179(3) . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T F2T -177(3) . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T F2T 178(2) . . . . ?
F1T C1T C6T F2T -3(2) . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
F1T C1T C6T C5T 179(2) . . . . ?
C6T' C1T' C2T' C3T' -4(4) . . . . ?
F1T' C1T' C2T' C3T' 169(4) . . . . ?
C1T' C2T' C3T' C4T' 4(4) . . . . ?
C2T' C3T' C4T' C5T' -6(4) . . . . ?
C3T' C4T' C5T' C6T' 8(4) . . . . ?
C4T' C5T' C6T' F2T' -178(4) . . . . ?
C4T' C5T' C6T' C1T' -7(4) . . . . ?
C2T' C1T' C6T' F2T' 178(4) . . . . ?
F1T' C1T' C6T' F2T' 4(4) . . . . ?
C2T' C1T' C6T' C5T' 5(4) . . . . ?
F1T' C1T' C6T' C5T' -169(3) . . . . ?
C6S' C1S' C2S' C3S' 0.0 . . . . ?
Cl2' C1S' C2S' C3S' -179.5(15) . . . . ?
C6S' C1S' C2S' Cl3' 177.5(15) . . . . ?
Cl2' C1S' C2S' Cl3' -2.0(13) . . . . ?
C1S' C2S' C3S' C4S' 0.0 . . . . ?
Cl3' C2S' C3S' C4S' -177.6(14) . . . . ?
C2S' C3S' C4S' C5S' 0.0 . . . . ?
C2S' C3S' C4S' Cl1' -173.8(16) . . . . ?
C3S' C4S' C5S' C6S' 0.0 . . . . ?
Cl1' C4S' C5S' C6S' 174.3(15) . . . . ?
C4S' C5S' C6S' C1S' 0.0 . . . . ?
C2S' C1S' C6S' C5S' 0.0 . . . . ?
Cl2' C1S' C6S' C5S' 179.4(15) . . . . ?
