#------------------------------------------------------------------------------
#$Date: 2022-05-16 08:31:14 +0300 (Mon, 16 May 2022) $
#$Revision: 275434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565316.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_1565316
loop_
_publ_author_name
'Shen, Yanling'
'Lei, Ning'
'Lu, Cong'
'Xi, Dailin'
'Geng, Xinxin'
'Tao, Pan'
'Su, Zhishan'
'Zheng, Ke'
_publ_section_title
;
 Construction of sterically congested oxindole derivatives via
 visible-light-induced radical-coupling
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05273J
_journal_year                    2021
_chemical_formula_moiety         'C30 H23 Cl F9 N O2'
_chemical_formula_sum            'C30 H23 Cl F9 N O2'
_chemical_formula_weight         635.94
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-14 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                114.164(2)
_cell_angle_beta                 91.725(2)
_cell_angle_gamma                103.585(2)
_cell_formula_units_Z            4
_cell_length_a                   12.6563(9)
_cell_length_b                   14.4425(11)
_cell_length_c                   16.7878(12)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.47
_cell_volume                     2693.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43802
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_min         2.470
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9220
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, PE'
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.059
_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     783
_refine_ls_number_reflns         9906
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+2.7195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7986
_reflns_number_total             9906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05273j2.cif
_cod_data_source_block           zhk009
_cod_depositor_comments
;

2022-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H46 Cl2 F18 N2 O4'
_cod_original_formula_weight         1271.89
_cod_original_formula_moiety         '2(C30 H23 Cl F9 N O2)'
_cod_original_formula_units_Z            2
_cod_database_code               1565316
_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   0.926
_shelx_estimated_absorpt_t_max   0.971
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
Cl1A Cl 1.08510(5) 1.20212(5) 0.59381(4) 0.03490(16) Uani 1 1 d . . . . .
F1A F 0.33276(11) 0.89812(13) 0.31034(9) 0.0370(4) Uani 1 1 d . . . . .
F2A F 0.39089(12) 0.78024(11) 0.20524(10) 0.0363(4) Uani 1 1 d . . . . .
F3A F 0.29250(11) 0.98232(10) 0.19406(9) 0.0312(3) Uani 1 1 d . . . . .
F4A F 0.34040(12) 0.85520(12) 0.09049(9) 0.0342(3) Uani 1 1 d . . . . .
F5A F 0.12927(12) 0.82938(12) 0.08418(10) 0.0399(4) Uani 1 1 d . . . . .
F6A F 0.18330(12) 0.70980(11) 0.10876(10) 0.0397(4) Uani 1 1 d . . . . .
F7A F 0.00347(13) 0.77288(16) 0.18093(13) 0.0595(5) Uani 1 1 d . . . . .
F8A F 0.11219(15) 0.92395(14) 0.26596(13) 0.0598(5) Uani 1 1 d . . . . .
F9A F 0.13296(13) 0.78365(14) 0.27120(11) 0.0489(4) Uani 1 1 d . . . . .
O1A O 0.55282(13) 1.18836(12) 0.39252(10) 0.0235(4) Uani 1 1 d . . . . .
O2A O 0.91622(16) 1.06525(16) 0.10047(12) 0.0411(5) Uani 1 1 d . . . . .
N1A N 0.71969(16) 1.22639(15) 0.47000(12) 0.0221(4) Uani 1 1 d D . . . .
H1NA H 0.713(2) 1.2844(16) 0.5139(14) 0.034(7) Uiso 1 1 d D . . . .
C1A C 0.63978(18) 1.16727(17) 0.40064(14) 0.0187(5) Uani 1 1 d . . . . .
C2A C 0.68001(17) 1.07197(16) 0.33542(14) 0.0165(4) Uani 1 1 d . . . . .
C3A C 0.78432(17) 1.08507(17) 0.39249(14) 0.0167(4) Uani 1 1 d . . . . .
C4A C 0.80443(18) 1.17961(17) 0.46856(14) 0.0190(5) Uani 1 1 d . . . . .
C5A C 0.89509(19) 1.21788(18) 0.53188(15) 0.0232(5) Uani 1 1 d . . . . .
H5A H 0.906720 1.282612 0.582965 0.028 Uiso 1 1 calc R U . . .
C6A C 0.96820(18) 1.15682(18) 0.51693(15) 0.0219(5) Uani 1 1 d . . . . .
C7A C 0.95104(18) 1.06162(17) 0.44337(15) 0.0201(5) Uani 1 1 d . . . . .
H7A H 1.002354 1.021097 0.435607 0.024 Uiso 1 1 calc R U . . .
C8A C 0.85856(18) 1.02541(17) 0.38085(14) 0.0184(5) Uani 1 1 d . . . . .
H8A H 0.846384 0.960015 0.330363 0.022 Uiso 1 1 calc R U . . .
C11A C 0.71077(18) 1.09500(16) 0.25524(14) 0.0179(5) Uani 1 1 d . . . . .
C12A C 0.64647(19) 1.13843(18) 0.21955(15) 0.0229(5) Uani 1 1 d . . . . .
H12A H 0.583943 1.156194 0.245169 0.028 Uiso 1 1 calc R U . . .
C13A C 0.6739(2) 1.15586(19) 0.14609(16) 0.0279(5) Uani 1 1 d . . . . .
H13A H 0.629634 1.185766 0.122269 0.033 Uiso 1 1 calc R U . . .
C14A C 0.7638(2) 1.13071(19) 0.10734(16) 0.0280(5) Uani 1 1 d . . . . .
H14A H 0.781204 1.142537 0.057035 0.034 Uiso 1 1 calc R U . . .
C15A C 0.8285(2) 1.08781(19) 0.14294(16) 0.0262(5) Uani 1 1 d . . . . .
C16A C 0.80313(19) 1.07138(18) 0.21681(15) 0.0215(5) Uani 1 1 d . . . . .
H16A H 0.849167 1.043704 0.241554 0.026 Uiso 1 1 calc R U . . .
C17A C 0.9796(3) 1.0113(3) 0.1280(2) 0.0530(9) Uani 1 1 d . . . . .
H17A H 1.039338 1.000323 0.092368 0.079 Uiso 1 1 calc R U . . .
H17B H 1.010535 1.053643 0.190317 0.079 Uiso 1 1 calc R U . . .
H17C H 0.932591 0.942976 0.120282 0.079 Uiso 1 1 calc R U . . .
C21A C 0.58879(17) 0.96252(17) 0.31162(14) 0.0173(4) Uani 1 1 d . . . . .
C22A C 0.55692(19) 0.96380(17) 0.40101(14) 0.0201(5) Uani 1 1 d . . . . .
H22A H 0.618166 1.012867 0.448459 0.024 Uiso 1 1 calc R U . . .
H22B H 0.491980 0.991746 0.413794 0.024 Uiso 1 1 calc R U . . .
C23A C 0.5310(2) 0.85655(18) 0.40354(15) 0.0247(5) Uani 1 1 d . . . . .
H23A H 0.511499 0.863496 0.462012 0.030 Uiso 1 1 calc R U . . .
H23B H 0.467853 0.806959 0.358128 0.030 Uiso 1 1 calc R U . . .
C24A C 0.6311(2) 0.81520(19) 0.38615(15) 0.0248(5) Uani 1 1 d . . . . .
H24A H 0.693741 0.864491 0.432224 0.030 Uiso 1 1 calc R U . . .
H24B H 0.616183 0.745944 0.388393 0.030 Uiso 1 1 calc R U . . .
C25A C 0.66005(18) 0.80372(17) 0.29658(14) 0.0195(5) Uani 1 1 d . . . . .
C26A C 0.63560(17) 0.86921(16) 0.25999(14) 0.0170(4) Uani 1 1 d . . . . .
C27A C 0.65692(18) 0.84879(17) 0.17430(14) 0.0210(5) Uani 1 1 d . . . . .
H27A H 0.637169 0.889914 0.147359 0.025 Uiso 1 1 calc R U . . .
C28A C 0.70603(19) 0.77040(19) 0.12713(16) 0.0266(5) Uani 1 1 d . . . . .
H28A H 0.721216 0.759517 0.069370 0.032 Uiso 1 1 calc R U . . .
C29A C 0.73281(19) 0.70811(19) 0.16457(16) 0.0269(5) Uani 1 1 d . . . . .
H29A H 0.767969 0.655184 0.133401 0.032 Uiso 1 1 calc R U . . .
C30A C 0.70778(18) 0.72385(18) 0.24787(16) 0.0239(5) Uani 1 1 d . . . . .
H30A H 0.723447 0.679210 0.272644 0.029 Uiso 1 1 calc R U . . .
C31A C 0.48952(18) 0.96196(17) 0.25448(14) 0.0195(5) Uani 1 1 d . . . . .
H31A H 0.475473 1.032077 0.283367 0.023 Uiso 1 1 calc R U . . .
H31B H 0.512568 0.954914 0.196900 0.023 Uiso 1 1 calc R U . . .
C32A C 0.38205(18) 0.88047(18) 0.23606(15) 0.0221(5) Uani 1 1 d . . . . .
C33A C 0.29935(19) 0.88251(18) 0.16808(15) 0.0230(5) Uani 1 1 d . . . . .
C34A C 0.1803(2) 0.81059(18) 0.14548(16) 0.0268(5) Uani 1 1 d . . . . .
C35A C 0.1065(2) 0.8237(2) 0.21843(19) 0.0372(6) Uani 1 1 d . . . . .
Cl1B Cl 0.85901(5) 0.54558(5) 0.43043(4) 0.03446(16) Uani 1 1 d . . . . .
F1B F 0.20295(12) 0.36182(12) 0.04460(9) 0.0361(4) Uani 1 1 d . . . . .
F2B F 0.21166(11) 0.52749(12) 0.11928(10) 0.0328(3) Uani 1 1 d . . . . .
F3B F 0.00710(12) 0.30329(11) 0.09275(11) 0.0383(4) Uani 1 1 d . . . . .
F4B F 0.01960(12) 0.40262(12) 0.02288(9) 0.0368(4) Uani 1 1 d . . . . .
F5B F -0.00799(16) 0.45287(19) 0.24066(12) 0.0685(6) Uani 1 1 d . . . . .
F6B F 0.04209(15) 0.57324(13) 0.19574(15) 0.0709(6) Uani 1 1 d . . . . .
F7B F -0.18915(15) 0.36306(16) 0.10831(19) 0.0857(8) Uani 1 1 d . . . . .
F8B F -0.17322(14) 0.51866(15) 0.20857(12) 0.0531(5) Uani 1 1 d . . . . .
F9B F -0.13961(17) 0.49479(19) 0.07965(13) 0.0706(6) Uani 1 1 d . . . . .
O1B O 0.28497(12) 0.57822(12) 0.39641(10) 0.0225(4) Uani 1 1 d . . . . .
O2B O 0.02375(13) 0.25050(13) 0.36885(12) 0.0305(4) Uani 1 1 d . . . . .
N1B N 0.46572(15) 0.59700(15) 0.43723(12) 0.0199(4) Uani 1 1 d D . . . .
H1NB H 0.476(2) 0.6560(15) 0.4848(13) 0.027(7) Uiso 1 1 d D . . . .
C1B C 0.36747(18) 0.54569(16) 0.38545(14) 0.0180(5) Uani 1 1 d . . . . .
C2B C 0.37616(18) 0.43983(16) 0.31181(14) 0.0175(5) Uani 1 1 d . . . . .
C3B C 0.49829(18) 0.45089(17) 0.32994(14) 0.0180(5) Uani 1 1 d . . . . .
C4B C 0.54615(18) 0.54360(17) 0.40505(14) 0.0179(5) Uani 1 1 d . . . . .
C5B C 0.65641(18) 0.57626(18) 0.43802(14) 0.0212(5) Uani 1 1 d . . . . .
H5B H 0.687602 0.640789 0.488467 0.025 Uiso 1 1 calc R U . . .
C6B C 0.71914(18) 0.50938(19) 0.39322(15) 0.0222(5) Uani 1 1 d . . . . .
C7B C 0.67503(19) 0.41575(18) 0.31948(15) 0.0225(5) Uani 1 1 d . . . . .
H7B H 0.720310 0.371708 0.290745 0.027 Uiso 1 1 calc R U . . .
C8B C 0.56401(18) 0.38634(18) 0.28758(15) 0.0209(5) Uani 1 1 d . . . . .
H8BA H 0.533129 0.322080 0.236800 0.025 Uiso 1 1 calc R U . . .
C11B C 0.30565(18) 0.34982(17) 0.33087(13) 0.0181(5) Uani 1 1 d . . . . .
C12B C 0.19611(18) 0.34541(17) 0.34406(14) 0.0195(5) Uani 1 1 d . . . . .
H12B H 0.165690 0.399429 0.343641 0.023 Uiso 1 1 calc R U . . .
C13B C 0.13195(19) 0.26267(18) 0.35772(15) 0.0231(5) Uani 1 1 d . . . . .
C14B C 0.1765(2) 0.18542(18) 0.36248(16) 0.0264(5) Uani 1 1 d . . . . .
H14B H 0.132622 0.129048 0.372377 0.032 Uiso 1 1 calc R U . . .
C15B C 0.2852(2) 0.19207(18) 0.35262(15) 0.0250(5) Uani 1 1 d . . . . .
H15A H 0.316523 0.140235 0.356764 0.030 Uiso 1 1 calc R U . . .
C16B C 0.34988(19) 0.27272(17) 0.33678(14) 0.0218(5) Uani 1 1 d . . . . .
H16B H 0.424641 0.275536 0.329926 0.026 Uiso 1 1 calc R U . . .
C17B C -0.0291(2) 0.3225(2) 0.35805(19) 0.0353(6) Uani 1 1 d . . . . .
H17D H -0.105775 0.305055 0.367766 0.053 Uiso 1 1 calc R U . . .
H17E H 0.008722 0.394460 0.400835 0.053 Uiso 1 1 calc R U . . .
H17F H -0.026508 0.317290 0.298124 0.053 Uiso 1 1 calc R U . . .
C21B C 0.34474(17) 0.43575(17) 0.21595(14) 0.0175(5) Uani 1 1 d . . . . .
C22B C 0.41384(19) 0.54128(18) 0.21764(15) 0.0217(5) Uani 1 1 d . . . . .
H22C H 0.368741 0.592057 0.234180 0.026 Uiso 1 1 calc R U . . .
H22D H 0.478223 0.570750 0.264081 0.026 Uiso 1 1 calc R U . . .
C23B C 0.4543(2) 0.5318(2) 0.13079(16) 0.0272(5) Uani 1 1 d . . . . .
H23C H 0.391033 0.506279 0.084054 0.033 Uiso 1 1 calc R U . . .
H23D H 0.498323 0.601526 0.137254 0.033 Uiso 1 1 calc R U . . .
C24B C 0.5242(2) 0.4546(2) 0.10583(16) 0.0303(6) Uani 1 1 d . . . . .
H24C H 0.550209 0.446579 0.048937 0.036 Uiso 1 1 calc R U . . .
H24D H 0.589386 0.482269 0.151327 0.036 Uiso 1 1 calc R U . . .
C25B C 0.45910(19) 0.34908(19) 0.09794(14) 0.0248(5) Uani 1 1 d . . . . .
C26B C 0.37171(18) 0.33869(18) 0.14589(14) 0.0201(5) Uani 1 1 d . . . . .
C27B C 0.3107(2) 0.23758(18) 0.13067(15) 0.0240(5) Uani 1 1 d . . . . .
H27B H 0.249091 0.229801 0.160667 0.029 Uiso 1 1 calc R U . . .
C28B C 0.3374(2) 0.1482(2) 0.07300(16) 0.0320(6) Uani 1 1 d . . . . .
H28B H 0.295087 0.080179 0.064141 0.038 Uiso 1 1 calc R U . . .
C29B C 0.4264(2) 0.1589(2) 0.02841(16) 0.0358(7) Uani 1 1 d . . . . .
H29B H 0.447002 0.098357 -0.009873 0.043 Uiso 1 1 calc R U . . .
C30B C 0.4849(2) 0.2579(2) 0.03989(16) 0.0334(6) Uani 1 1 d . . . . .
H30B H 0.544357 0.264493 0.007567 0.040 Uiso 1 1 calc R U . . .
C31B C 0.21970(18) 0.42688(17) 0.20137(14) 0.0186(5) Uani 1 1 d . . . . .
H31C H 0.178344 0.359608 0.201449 0.022 Uiso 1 1 calc R U . . .
H31D H 0.203699 0.484536 0.252754 0.022 Uiso 1 1 calc R U . . .
C32B C 0.17500(19) 0.43109(18) 0.11890(15) 0.0230(5) Uani 1 1 d . . . . .
C33B C 0.04771(19) 0.40198(18) 0.10060(15) 0.0241(5) Uani 1 1 d . . . . .
C34B C -0.0105(2) 0.4736(2) 0.16969(17) 0.0312(6) Uani 1 1 d . . . . .
C35B C -0.1315(2) 0.4599(2) 0.1408(2) 0.0401(7) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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
C15A O2A C17A 118.00(19) . . ?
C1A N1A C4A 112.53(18) . . ?
C1A N1A H1NA 122.0(18) . . ?
C4A N1A H1NA 125.1(18) . . ?
O1A C1A N1A 123.7(2) . . ?
O1A C1A C2A 128.3(2) . . ?
N1A C1A C2A 108.00(17) . . ?
C3A C2A C11A 110.06(17) . . ?
C3A C2A C1A 100.01(16) . . ?
C11A C2A C1A 107.22(16) . . ?
C3A C2A C21A 113.00(17) . . ?
C11A C2A C21A 115.14(17) . . ?
C1A C2A C21A 110.21(16) . . ?
C8A C3A C4A 118.1(2) . . ?
C8A C3A C2A 133.0(2) . . ?
C4A C3A C2A 108.80(18) . . ?
C5A C4A N1A 126.5(2) . . ?
C5A C4A C3A 123.7(2) . . ?
N1A C4A C3A 109.81(19) . . ?
C4A C5A C6A 116.3(2) . . ?
C4A C5A H5A 121.8 . . ?
C6A C5A H5A 121.8 . . ?
C5A C6A C7A 122.2(2) . . ?
C5A C6A Cl1A 118.32(18) . . ?
C7A C6A Cl1A 119.44(17) . . ?
C6A C7A C8A 119.9(2) . . ?
C6A C7A H7A 120.1 . . ?
C8A C7A H7A 120.1 . . ?
C3A C8A C7A 119.7(2) . . ?
C3A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C12A C11A C16A 118.6(2) . . ?
C12A C11A C2A 120.81(19) . . ?
C16A C11A C2A 120.61(18) . . ?
C11A C12A C13A 119.9(2) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C14A C13A C12A 121.5(2) . . ?
C14A C13A H13A 119.3 . . ?
C12A C13A H13A 119.3 . . ?
C13A C14A C15A 118.9(2) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
O2A C15A C14A 115.1(2) . . ?
O2A C15A C16A 124.6(2) . . ?
C14A C15A C16A 120.3(2) . . ?
C15A C16A C11A 120.9(2) . . ?
C15A C16A H16A 119.6 . . ?
C11A C16A H16A 119.6 . . ?
O2A C17A H17A 109.5 . . ?
O2A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
O2A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C26A C21A C31A 110.73(17) . . ?
C26A C21A C22A 111.97(17) . . ?
C31A C21A C22A 111.07(17) . . ?
C26A C21A C2A 109.89(16) . . ?
C31A C21A C2A 106.43(16) . . ?
C22A C21A C2A 106.52(17) . . ?
C23A C22A C21A 114.57(17) . . ?
C23A C22A H22A 108.6 . . ?
C21A C22A H22A 108.6 . . ?
C23A C22A H22B 108.6 . . ?
C21A C22A H22B 108.6 . . ?
H22A C22A H22B 107.6 . . ?
C24A C23A C22A 108.53(19) . . ?
C24A C23A H23A 110.0 . . ?
C22A C23A H23A 110.0 . . ?
C24A C23A H23B 110.0 . . ?
C22A C23A H23B 110.0 . . ?
H23A C23A H23B 108.4 . . ?
C25A C24A C23A 109.87(19) . . ?
C25A C24A H24A 109.7 . . ?
C23A C24A H24A 109.7 . . ?
C25A C24A H24B 109.7 . . ?
C23A C24A H24B 109.7 . . ?
H24A C24A H24B 108.2 . . ?
C30A C25A C26A 119.5(2) . . ?
C30A C25A C24A 119.4(2) . . ?
C26A C25A C24A 121.07(19) . . ?
C27A C26A C25A 117.87(19) . . ?
C27A C26A C21A 119.77(19) . . ?
C25A C26A C21A 122.35(19) . . ?
C28A C27A C26A 122.1(2) . . ?
C28A C27A H27A 119.0 . . ?
C26A C27A H27A 119.0 . . ?
C29A C28A C27A 119.7(2) . . ?
C29A C28A H28A 120.2 . . ?
C27A C28A H28A 120.2 . . ?
C30A C29A C28A 119.1(2) . . ?
C30A C29A H29A 120.4 . . ?
C28A C29A H29A 120.4 . . ?
C29A C30A C25A 121.7(2) . . ?
C29A C30A H30A 119.2 . . ?
C25A C30A H30A 119.2 . . ?
C32A C31A C21A 119.55(18) . . ?
C32A C31A H31A 107.4 . . ?
C21A C31A H31A 107.4 . . ?
C32A C31A H31B 107.4 . . ?
C21A C31A H31B 107.4 . . ?
H31A C31A H31B 107.0 . . ?
F2A C32A F1A 106.39(18) . . ?
F2A C32A C31A 113.94(18) . . ?
F1A C32A C31A 111.43(18) . . ?
F2A C32A C33A 106.93(18) . . ?
F1A C32A C33A 105.82(17) . . ?
C31A C32A C33A 111.83(19) . . ?
F3A C33A F4A 107.06(18) . . ?
F3A C33A C32A 108.79(18) . . ?
F4A C33A C32A 107.82(18) . . ?
F3A C33A C34A 107.10(18) . . ?
F4A C33A C34A 105.46(18) . . ?
C32A C33A C34A 119.9(2) . . ?
F6A C34A F5A 108.19(19) . . ?
F6A C34A C35A 107.8(2) . . ?
F5A C34A C35A 106.2(2) . . ?
F6A C34A C33A 108.74(19) . . ?
F5A C34A C33A 105.84(19) . . ?
C35A C34A C33A 119.7(2) . . ?
F9A C35A F8A 108.7(2) . . ?
F9A C35A F7A 107.7(2) . . ?
F8A C35A F7A 108.6(2) . . ?
F9A C35A C34A 111.9(2) . . ?
F8A C35A C34A 111.1(2) . . ?
F7A C35A C34A 108.6(2) . . ?
C13B O2B C17B 117.80(18) . . ?
C1B N1B C4B 111.73(18) . . ?
C1B N1B H1NB 122.7(17) . . ?
C4B N1B H1NB 125.5(17) . . ?
O1B C1B N1B 124.75(19) . . ?
O1B C1B C2B 126.3(2) . . ?
N1B C1B C2B 108.91(18) . . ?
C3B C2B C11B 111.09(17) . . ?
C3B C2B C1B 100.42(17) . . ?
C11B C2B C1B 107.27(16) . . ?
C3B C2B C21B 111.03(17) . . ?
C11B C2B C21B 116.12(17) . . ?
C1B C2B C21B 109.68(16) . . ?
C8B C3B C4B 118.4(2) . . ?
C8B C3B C2B 132.0(2) . . ?
C4B C3B C2B 109.57(18) . . ?
C5B C4B C3B 123.4(2) . . ?
C5B C4B N1B 127.4(2) . . ?
C3B C4B N1B 109.12(19) . . ?
C4B C5B C6B 116.2(2) . . ?
C4B C5B H5B 121.9 . . ?
C6B C5B H5B 121.9 . . ?
C7B C6B C5B 122.5(2) . . ?
C7B C6B Cl1B 118.61(17) . . ?
C5B C6B Cl1B 118.89(18) . . ?
C6B C7B C8B 119.6(2) . . ?
C6B C7B H7B 120.2 . . ?
C8B C7B H7B 120.2 . . ?
C3B C8B C7B 119.9(2) . . ?
C3B C8B H8BA 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C16B C11B C12B 118.5(2) . . ?
C16B C11B C2B 121.0(2) . . ?
C12B C11B C2B 120.43(18) . . ?
C13B C12B C11B 120.3(2) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
O2B C13B C12B 124.4(2) . . ?
O2B C13B C14B 115.0(2) . . ?
C12B C13B C14B 120.6(2) . . ?
C15B C14B C13B 118.8(2) . . ?
C15B C14B H14B 120.6 . . ?
C13B C14B H14B 120.6 . . ?
C14B C15B C16B 121.4(2) . . ?
C14B C15B H15A 119.3 . . ?
C16B C15B H15A 119.3 . . ?
C15B C16B C11B 120.2(2) . . ?
C15B C16B H16B 119.9 . . ?
C11B C16B H16B 119.9 . . ?
O2B C17B H17D 109.5 . . ?
O2B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
O2B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C26B C21B C22B 112.72(18) . . ?
C26B C21B C31B 110.46(18) . . ?
C22B C21B C31B 109.99(17) . . ?
C26B C21B C2B 107.87(16) . . ?
C22B C21B C2B 106.55(17) . . ?
C31B C21B C2B 109.09(16) . . ?
C23B C22B C21B 114.69(19) . . ?
C23B C22B H22C 108.6 . . ?
C21B C22B H22C 108.6 . . ?
C23B C22B H22D 108.6 . . ?
C21B C22B H22D 108.6 . . ?
H22C C22B H22D 107.6 . . ?
C24B C23B C22B 108.57(19) . . ?
C24B C23B H23C 110.0 . . ?
C22B C23B H23C 110.0 . . ?
C24B C23B H23D 110.0 . . ?
C22B C23B H23D 110.0 . . ?
H23C C23B H23D 108.4 . . ?
C25B C24B C23B 110.45(19) . . ?
C25B C24B H24C 109.6 . . ?
C23B C24B H24C 109.6 . . ?
C25B C24B H24D 109.6 . . ?
C23B C24B H24D 109.6 . . ?
H24C C24B H24D 108.1 . . ?
C30B C25B C26B 118.8(2) . . ?
C30B C25B C24B 119.2(2) . . ?
C26B C25B C24B 122.1(2) . . ?
C27B C26B C25B 118.6(2) . . ?
C27B C26B C21B 120.0(2) . . ?
C25B C26B C21B 121.4(2) . . ?
C28B C27B C26B 121.8(2) . . ?
C28B C27B H27B 119.1 . . ?
C26B C27B H27B 119.1 . . ?
C29B C28B C27B 119.4(3) . . ?
C29B C28B H28B 120.3 . . ?
C27B C28B H28B 120.3 . . ?
C30B C29B C28B 119.6(2) . . ?
C30B C29B H29B 120.2 . . ?
C28B C29B H29B 120.2 . . ?
C29B C30B C25B 121.7(2) . . ?
C29B C30B H30B 119.1 . . ?
C25B C30B H30B 119.1 . . ?
C32B C31B C21B 117.70(18) . . ?
C32B C31B H31C 107.9 . . ?
C21B C31B H31C 107.9 . . ?
C32B C31B H31D 107.9 . . ?
C21B C31B H31D 107.9 . . ?
H31C C31B H31D 107.2 . . ?
F2B C32B F1B 106.10(18) . . ?
F2B C32B C31B 112.98(19) . . ?
F1B C32B C31B 112.47(18) . . ?
F2B C32B C33B 106.00(17) . . ?
F1B C32B C33B 103.89(18) . . ?
C31B C32B C33B 114.59(19) . . ?
F3B C33B F4B 107.96(19) . . ?
F3B C33B C34B 107.43(19) . . ?
F4B C33B C34B 107.41(18) . . ?
F3B C33B C32B 108.54(18) . . ?
F4B C33B C32B 108.07(19) . . ?
C34B C33B C32B 117.1(2) . . ?
F6B C34B F5B 107.3(2) . . ?
F6B C34B C35B 107.8(2) . . ?
F5B C34B C35B 106.4(2) . . ?
F6B C34B C33B 110.5(2) . . ?
F5B C34B C33B 108.33(19) . . ?
C35B C34B C33B 116.1(2) . . ?
F7B C35B F8B 110.4(2) . . ?
F7B C35B F9B 107.6(3) . . ?
F8B C35B F9B 106.3(2) . . ?
F7B C35B C34B 112.8(2) . . ?
F8B C35B C34B 109.4(2) . . ?
F9B C35B C34B 110.1(2) . . ?
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
Cl1A C6A 1.738(2) . ?
F1A C32A 1.368(3) . ?
F2A C32A 1.357(3) . ?
F3A C33A 1.350(3) . ?
F4A C33A 1.356(3) . ?
F5A C34A 1.349(3) . ?
F6A C34A 1.339(3) . ?
F7A C35A 1.326(3) . ?
F8A C35A 1.318(3) . ?
F9A C35A 1.314(3) . ?
O1A C1A 1.227(3) . ?
O2A C15A 1.369(3) . ?
O2A C17A 1.425(3) . ?
N1A C1A 1.348(3) . ?
N1A C4A 1.391(3) . ?
N1A H1NA 0.884(17) . ?
C1A C2A 1.575(3) . ?
C2A C3A 1.535(3) . ?
C2A C11A 1.553(3) . ?
C2A C21A 1.609(3) . ?
C3A C8A 1.385(3) . ?
C3A C4A 1.396(3) . ?
C4A C5A 1.378(3) . ?
C5A C6A 1.383(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.384(3) . ?
C7A C8A 1.391(3) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C11A C12A 1.390(3) . ?
C11A C16A 1.397(3) . ?
C12A C13A 1.394(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.376(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.387(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.388(3) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C21A C26A 1.539(3) . ?
C21A C31A 1.554(3) . ?
C21A C22A 1.560(3) . ?
C22A C23A 1.525(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.511(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.510(3) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C30A 1.396(3) . ?
C25A C26A 1.403(3) . ?
C26A C27A 1.394(3) . ?
C27A C28A 1.386(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.383(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.381(3) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.502(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.539(3) . ?
C33A C34A 1.550(3) . ?
C34A C35A 1.540(4) . ?
Cl1B C6B 1.740(2) . ?
F1B C32B 1.361(3) . ?
F2B C32B 1.357(3) . ?
F3B C33B 1.346(3) . ?
F4B C33B 1.346(3) . ?
F5B C34B 1.343(3) . ?
F6B C34B 1.312(3) . ?
F7B C35B 1.288(3) . ?
F8B C35B 1.323(3) . ?
F9B C35B 1.327(3) . ?
O1B C1B 1.231(3) . ?
O2B C13B 1.368(3) . ?
O2B C17B 1.426(3) . ?
N1B C1B 1.351(3) . ?
N1B C4B 1.408(3) . ?
N1B H1NB 0.875(17) . ?
C1B C2B 1.555(3) . ?
C2B C3B 1.524(3) . ?
C2B C11B 1.550(3) . ?
C2B C21B 1.620(3) . ?
C3B C8B 1.387(3) . ?
C3B C4B 1.393(3) . ?
C4B C5B 1.381(3) . ?
C5B C6B 1.389(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.381(3) . ?
C7B C8B 1.389(3) . ?
C7B H7B 0.9500 . ?
C8B H8BA 0.9500 . ?
C11B C16B 1.394(3) . ?
C11B C12B 1.401(3) . ?
C12B C13B 1.385(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.391(3) . ?
C14B C15B 1.377(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.384(3) . ?
C15B H15A 0.9500 . ?
C16B H16B 0.9500 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21B C26B 1.537(3) . ?
C21B C22B 1.557(3) . ?
C21B C31B 1.561(3) . ?
C22B C23B 1.524(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.518(3) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.502(4) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C30B 1.400(3) . ?
C25B C26B 1.403(3) . ?
C26B C27B 1.395(3) . ?
C27B C28B 1.386(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.384(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.378(4) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.509(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.553(3) . ?
C33B C34B 1.545(3) . ?
C34B C35B 1.534(4) . ?
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
C4A N1A C1A O1A 173.2(2) . . . . ?
C4A N1A C1A C2A -7.5(3) . . . . ?
O1A C1A C2A C3A -171.8(2) . . . . ?
N1A C1A C2A C3A 9.0(2) . . . . ?
O1A C1A C2A C11A 73.4(3) . . . . ?
N1A C1A C2A C11A -105.7(2) . . . . ?
O1A C1A C2A C21A -52.6(3) . . . . ?
N1A C1A C2A C21A 128.24(19) . . . . ?
C11A C2A C3A C8A -72.6(3) . . . . ?
C1A C2A C3A C8A 174.8(2) . . . . ?
C21A C2A C3A C8A 57.7(3) . . . . ?
C11A C2A C3A C4A 104.9(2) . . . . ?
C1A C2A C3A C4A -7.7(2) . . . . ?
C21A C2A C3A C4A -124.81(19) . . . . ?
C1A N1A C4A C5A -176.9(2) . . . . ?
C1A N1A C4A C3A 2.4(3) . . . . ?
C8A C3A C4A C5A 1.3(3) . . . . ?
C2A C3A C4A C5A -176.6(2) . . . . ?
C8A C3A C4A N1A -178.07(19) . . . . ?
C2A C3A C4A N1A 4.0(2) . . . . ?
N1A C4A C5A C6A 179.1(2) . . . . ?
C3A C4A C5A C6A -0.1(3) . . . . ?
C4A C5A C6A C7A -1.0(3) . . . . ?
C4A C5A C6A Cl1A 179.08(17) . . . . ?
C5A C6A C7A C8A 1.0(3) . . . . ?
Cl1A C6A C7A C8A -179.09(17) . . . . ?
C4A C3A C8A C7A -1.3(3) . . . . ?
C2A C3A C8A C7A 176.0(2) . . . . ?
C6A C7A C8A C3A 0.2(3) . . . . ?
C3A C2A C11A C12A -148.4(2) . . . . ?
C1A C2A C11A C12A -40.5(3) . . . . ?
C21A C2A C11A C12A 82.5(2) . . . . ?
C3A C2A C11A C16A 32.3(3) . . . . ?
C1A C2A C11A C16A 140.2(2) . . . . ?
C21A C2A C11A C16A -96.8(2) . . . . ?
C16A C11A C12A C13A 1.0(3) . . . . ?
C2A C11A C12A C13A -178.3(2) . . . . ?
C11A C12A C13A C14A 0.2(4) . . . . ?
C12A C13A C14A C15A -0.5(4) . . . . ?
C17A O2A C15A C14A -173.8(3) . . . . ?
C17A O2A C15A C16A 6.7(4) . . . . ?
C13A C14A C15A O2A -179.9(2) . . . . ?
C13A C14A C15A C16A -0.4(4) . . . . ?
O2A C15A C16A C11A -178.9(2) . . . . ?
C14A C15A C16A C11A 1.7(4) . . . . ?
C12A C11A C16A C15A -1.9(3) . . . . ?
C2A C11A C16A C15A 177.4(2) . . . . ?
C3A C2A C21A C26A -60.2(2) . . . . ?
C11A C2A C21A C26A 67.4(2) . . . . ?
C1A C2A C21A C26A -171.16(16) . . . . ?
C3A C2A C21A C31A 179.84(16) . . . . ?
C11A C2A C21A C31A -52.5(2) . . . . ?
C1A C2A C21A C31A 68.9(2) . . . . ?
C3A C2A C21A C22A 61.3(2) . . . . ?
C11A C2A C21A C22A -171.10(17) . . . . ?
C1A C2A C21A C22A -49.7(2) . . . . ?
C26A C21A C22A C23A -24.7(3) . . . . ?
C31A C21A C22A C23A 99.6(2) . . . . ?
C2A C21A C22A C23A -144.90(18) . . . . ?
C21A C22A C23A C24A 59.7(2) . . . . ?
C22A C23A C24A C25A -60.2(2) . . . . ?
C23A C24A C25A C30A -148.1(2) . . . . ?
C23A C24A C25A C26A 29.2(3) . . . . ?
C30A C25A C26A C27A 2.2(3) . . . . ?
C24A C25A C26A C27A -175.1(2) . . . . ?
C30A C25A C26A C21A -176.6(2) . . . . ?
C24A C25A C26A C21A 6.0(3) . . . . ?
C31A C21A C26A C27A 48.3(3) . . . . ?
C22A C21A C26A C27A 172.81(19) . . . . ?
C2A C21A C26A C27A -69.0(2) . . . . ?
C31A C21A C26A C25A -132.9(2) . . . . ?
C22A C21A C26A C25A -8.4(3) . . . . ?
C2A C21A C26A C25A 109.8(2) . . . . ?
C25A C26A C27A C28A -3.4(3) . . . . ?
C21A C26A C27A C28A 175.5(2) . . . . ?
C26A C27A C28A C29A 1.6(4) . . . . ?
C27A C28A C29A C30A 1.4(4) . . . . ?
C28A C29A C30A C25A -2.5(4) . . . . ?
C26A C25A C30A C29A 0.7(3) . . . . ?
C24A C25A C30A C29A 178.1(2) . . . . ?
C26A C21A C31A C32A 72.5(2) . . . . ?
C22A C21A C31A C32A -52.6(3) . . . . ?
C2A C21A C31A C32A -168.13(18) . . . . ?
C21A C31A C32A F2A -50.4(3) . . . . ?
C21A C31A C32A F1A 70.0(2) . . . . ?
C21A C31A C32A C33A -171.85(18) . . . . ?
F2A C32A C33A F3A -176.83(17) . . . . ?
F1A C32A C33A F3A 70.0(2) . . . . ?
C31A C32A C33A F3A -51.5(2) . . . . ?
F2A C32A C33A F4A -61.1(2) . . . . ?
F1A C32A C33A F4A -174.18(17) . . . . ?
C31A C32A C33A F4A 64.3(2) . . . . ?
F2A C32A C33A C34A 59.5(3) . . . . ?
F1A C32A C33A C34A -53.6(3) . . . . ?
C31A C32A C33A C34A -175.13(19) . . . . ?
F3A C33A C34A F6A 172.17(18) . . . . ?
F4A C33A C34A F6A 58.4(2) . . . . ?
C32A C33A C34A F6A -63.3(3) . . . . ?
F3A C33A C34A F5A 56.1(2) . . . . ?
F4A C33A C34A F5A -57.7(2) . . . . ?
C32A C33A C34A F5A -179.38(18) . . . . ?
F3A C33A C34A C35A -63.5(3) . . . . ?
F4A C33A C34A C35A -177.3(2) . . . . ?
C32A C33A C34A C35A 61.0(3) . . . . ?
F6A C34A C35A F9A 49.2(3) . . . . ?
F5A C34A C35A F9A 164.9(2) . . . . ?
C33A C34A C35A F9A -75.6(3) . . . . ?
F6A C34A C35A F8A 170.9(2) . . . . ?
F5A C34A C35A F8A -73.3(3) . . . . ?
C33A C34A C35A F8A 46.1(3) . . . . ?
F6A C34A C35A F7A -69.6(3) . . . . ?
F5A C34A C35A F7A 46.1(3) . . . . ?
C33A C34A C35A F7A 165.6(2) . . . . ?
C4B N1B C1B O1B -176.2(2) . . . . ?
C4B N1B C1B C2B 4.5(2) . . . . ?
O1B C1B C2B C3B 175.7(2) . . . . ?
N1B C1B C2B C3B -5.0(2) . . . . ?
O1B C1B C2B C11B -68.1(3) . . . . ?
N1B C1B C2B C11B 111.12(19) . . . . ?
O1B C1B C2B C21B 58.8(3) . . . . ?
N1B C1B C2B C21B -121.96(19) . . . . ?
C11B C2B C3B C8B 68.9(3) . . . . ?
C1B C2B C3B C8B -177.8(2) . . . . ?
C21B C2B C3B C8B -61.9(3) . . . . ?
C11B C2B C3B C4B -109.3(2) . . . . ?
C1B C2B C3B C4B 3.9(2) . . . . ?
C21B C2B C3B C4B 119.83(19) . . . . ?
C8B C3B C4B C5B 2.1(3) . . . . ?
C2B C3B C4B C5B -179.4(2) . . . . ?
C8B C3B C4B N1B 179.85(19) . . . . ?
C2B C3B C4B N1B -1.6(2) . . . . ?
C1B N1B C4B C5B 175.8(2) . . . . ?
C1B N1B C4B C3B -1.9(2) . . . . ?
C3B C4B C5B C6B -1.7(3) . . . . ?
N1B C4B C5B C6B -179.1(2) . . . . ?
C4B C5B C6B C7B 0.5(3) . . . . ?
C4B C5B C6B Cl1B 179.59(16) . . . . ?
C5B C6B C7B C8B 0.4(3) . . . . ?
Cl1B C6B C7B C8B -178.70(17) . . . . ?
C4B C3B C8B C7B -1.1(3) . . . . ?
C2B C3B C8B C7B -179.2(2) . . . . ?
C6B C7B C8B C3B -0.1(3) . . . . ?
C3B C2B C11B C16B -17.8(3) . . . . ?
C1B C2B C11B C16B -126.6(2) . . . . ?
C21B C2B C11B C16B 110.3(2) . . . . ?
C3B C2B C11B C12B 161.08(19) . . . . ?
C1B C2B C11B C12B 52.2(3) . . . . ?
C21B C2B C11B C12B -70.8(2) . . . . ?
C16B C11B C12B C13B -3.6(3) . . . . ?
C2B C11B C12B C13B 177.50(19) . . . . ?
C17B O2B C13B C12B 5.7(3) . . . . ?
C17B O2B C13B C14B -175.3(2) . . . . ?
C11B C12B C13B O2B -178.2(2) . . . . ?
C11B C12B C13B C14B 2.9(3) . . . . ?
O2B C13B C14B C15B -179.5(2) . . . . ?
C12B C13B C14B C15B -0.6(3) . . . . ?
C13B C14B C15B C16B -1.0(4) . . . . ?
C14B C15B C16B C11B 0.3(3) . . . . ?
C12B C11B C16B C15B 2.0(3) . . . . ?
C2B C11B C16B C15B -179.1(2) . . . . ?
C3B C2B C21B C26B 61.2(2) . . . . ?
C11B C2B C21B C26B -67.0(2) . . . . ?
C1B C2B C21B C26B 171.27(18) . . . . ?
C3B C2B C21B C22B -60.1(2) . . . . ?
C11B C2B C21B C22B 171.75(17) . . . . ?
C1B C2B C21B C22B 50.0(2) . . . . ?
C3B C2B C21B C31B -178.79(17) . . . . ?
C11B C2B C21B C31B 53.1(2) . . . . ?
C1B C2B C21B C31B -68.7(2) . . . . ?
C26B C21B C22B C23B 25.6(3) . . . . ?
C31B C21B C22B C23B -98.2(2) . . . . ?
C2B C21B C22B C23B 143.72(19) . . . . ?
C21B C22B C23B C24B -58.8(3) . . . . ?
C22B C23B C24B C25B 58.3(3) . . . . ?
C23B C24B C25B C30B 151.1(2) . . . . ?
C23B C24B C25B C26B -27.8(3) . . . . ?
C30B C25B C26B C27B -3.0(3) . . . . ?
C24B C25B C26B C27B 175.9(2) . . . . ?
C30B C25B C26B C21B 175.2(2) . . . . ?
C24B C25B C26B C21B -5.9(3) . . . . ?
C22B C21B C26B C27B -174.64(19) . . . . ?
C31B C21B C26B C27B -51.1(3) . . . . ?
C2B C21B C26B C27B 68.0(2) . . . . ?
C22B C21B C26B C25B 7.2(3) . . . . ?
C31B C21B C26B C25B 130.7(2) . . . . ?
C2B C21B C26B C25B -110.2(2) . . . . ?
C25B C26B C27B C28B 3.2(3) . . . . ?
C21B C26B C27B C28B -175.1(2) . . . . ?
C26B C27B C28B C29B -0.6(4) . . . . ?
C27B C28B C29B C30B -2.0(4) . . . . ?
C28B C29B C30B C25B 2.1(4) . . . . ?
C26B C25B C30B C29B 0.5(4) . . . . ?
C24B C25B C30B C29B -178.5(2) . . . . ?
C26B C21B C31B C32B -66.6(2) . . . . ?
C22B C21B C31B C32B 58.5(2) . . . . ?
C2B C21B C31B C32B 175.02(18) . . . . ?
C21B C31B C32B F2B -68.8(2) . . . . ?
C21B C31B C32B F1B 51.3(3) . . . . ?
C21B C31B C32B C33B 169.61(18) . . . . ?
F2B C32B C33B F3B 175.33(17) . . . . ?
F1B C32B C33B F3B 63.7(2) . . . . ?
C31B C32B C33B F3B -59.4(2) . . . . ?
F2B C32B C33B F4B 58.5(2) . . . . ?
F1B C32B C33B F4B -53.1(2) . . . . ?
C31B C32B C33B F4B -176.21(18) . . . . ?
F2B C32B C33B C34B -62.9(2) . . . . ?
F1B C32B C33B C34B -174.49(19) . . . . ?
C31B C32B C33B C34B 62.4(3) . . . . ?
F3B C33B C34B F6B 165.3(2) . . . . ?
F4B C33B C34B F6B -78.8(3) . . . . ?
C32B C33B C34B F6B 43.0(3) . . . . ?
F3B C33B C34B F5B 48.0(3) . . . . ?
F4B C33B C34B F5B 163.9(2) . . . . ?
C32B C33B C34B F5B -74.4(3) . . . . ?
F3B C33B C34B C35B -71.5(3) . . . . ?
F4B C33B C34B C35B 44.4(3) . . . . ?
C32B C33B C34B C35B 166.1(2) . . . . ?
F6B C34B C35B F7B 175.6(3) . . . . ?
F5B C34B C35B F7B -69.5(3) . . . . ?
C33B C34B C35B F7B 51.0(3) . . . . ?
F6B C34B C35B F8B -61.1(3) . . . . ?
F5B C34B C35B F8B 53.7(3) . . . . ?
C33B C34B C35B F8B 174.3(2) . . . . ?
F6B C34B C35B F9B 55.4(3) . . . . ?
F5B C34B C35B F9B 170.3(2) . . . . ?
C33B C34B C35B F9B -69.2(3) . . . . ?
