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#$Date: 2024-05-05 04:04:43 +0300 (Sun, 05 May 2024) $
#$Revision: 291535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132766.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_7132766
loop_
_publ_author_name
'Emenike, Bright U.'
'Shinn, David W.'
'Spinelle, Ronald A.'
'Yoo, Barney'
'Rosario, Ambar M.'
_publ_section_title
;
 Quantifying macrocyclization-induced strain utilizing
 N-phenylimides as conformational reporters.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4040
_journal_page_last               4043
_journal_paper_doi               10.1039/d3cc06296a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '2(C35 H36 N2 O8 S), C H Cl3'
_chemical_formula_sum            'C71 H73 Cl3 N4 O16 S2'
_chemical_formula_weight         1408.80
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.593(2)
_cell_angle_beta                 94.039(2)
_cell_angle_gamma                95.970(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0840(6)
_cell_length_b                   15.1221(8)
_cell_length_c                   22.3730(13)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9604
_cell_measurement_theta_min      2.9259
_cell_volume                     3321.3(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/1 (Sheldrick, 2015, 2018), 
SHELXLE Rev882 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            119727
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.746070
_exptl_absorpt_correction_T_min  0.634896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       rod
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0084(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         29270
_refine_ls_number_restraints     416
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0630P)²+2.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20258
_reflns_number_total             29270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06296a2.cif
_cod_data_source_block           BUE_A55_2_0m_5
_cod_depositor_comments
'Adding full bibliography for 7132765--7132767.cif.'
_cod_database_code               7132766
_shelx_shelxl_version_number     2018/1
_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   0.886
_shelx_estimated_absorpt_t_max   0.970
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
C1A C 0.4631(2) 0.04577(15) 0.25495(11) 0.0238(5) Uani 1 1 d . . . . .
C2A C 0.3363(2) -0.01977(16) 0.25004(11) 0.0251(5) Uani 1 1 d . . . . .
C3A C 0.3268(3) -0.11392(17) 0.23392(12) 0.0317(5) Uani 1 1 d . . . . .
H3A H 0.404809 -0.142943 0.226409 0.038 Uiso 1 1 calc R U . . .
C4A C 0.2024(3) -0.16487(18) 0.22894(14) 0.0383(6) Uani 1 1 d . . . . .
H4A H 0.195151 -0.229006 0.217577 0.046 Uiso 1 1 calc R U . . .
C5A C 0.0890(3) -0.12278(19) 0.24044(14) 0.0403(7) Uani 1 1 d . . . . .
H5A H 0.004534 -0.158339 0.237522 0.048 Uiso 1 1 calc R U . . .
C6A C 0.0973(2) -0.02939(18) 0.25614(13) 0.0328(6) Uani 1 1 d . . . . .
H6A H 0.018973 -0.000858 0.263969 0.039 Uiso 1 1 calc R U . . .
C7A C 0.2206(2) 0.02220(16) 0.26037(11) 0.0253(5) Uani 1 1 d . . . . .
C8A C 0.2446(2) 0.12565(16) 0.27400(11) 0.0244(5) Uani 1 1 d . . . . .
C9A C 0.3564(2) 0.15535(15) 0.32553(11) 0.0244(5) Uani 1 1 d . . . . .
C10A C 0.3544(2) 0.22140(16) 0.37763(12) 0.0281(5) Uani 1 1 d . . . . .
H10A H 0.277195 0.251686 0.384137 0.034 Uiso 1 1 calc R U . . .
C11A C 0.4659(3) 0.24291(17) 0.42017(12) 0.0316(5) Uani 1 1 d . . . . .
H11A H 0.464026 0.287039 0.456203 0.038 Uiso 1 1 calc R U . . .
C12A C 0.5795(3) 0.20037(17) 0.41026(12) 0.0314(5) Uani 1 1 d . . . . .
H12A H 0.655078 0.215059 0.439642 0.038 Uiso 1 1 calc R U . . .
C13A C 0.5836(2) 0.13649(17) 0.35770(12) 0.0282(5) Uani 1 1 d . . . . .
H13A H 0.662666 0.108648 0.350541 0.034 Uiso 1 1 calc R U . . .
C14A C 0.4718(2) 0.11299(15) 0.31534(11) 0.0238(5) Uani 1 1 d . . . . .
C15A C 0.5890(2) -0.00151(17) 0.24721(12) 0.0291(5) Uani 1 1 d . . . . .
H15A H 0.579475 -0.046181 0.208360 0.035 Uiso 1 1 calc R U . . .
H15B H 0.668298 0.043067 0.247442 0.035 Uiso 1 1 calc R U . . .
C16A C 0.6986(3) -0.10585(19) 0.29697(15) 0.0382(6) Uani 1 1 d . . . . .
H16A H 0.787415 -0.075125 0.291796 0.046 Uiso 1 1 calc R U . . .
H16B H 0.674910 -0.158065 0.262722 0.046 Uiso 1 1 calc R U . . .
C17A C 0.7016(3) -0.1374(2) 0.35679(17) 0.0464(8) Uani 1 1 d . . . . .
H17A H 0.776743 -0.173976 0.359942 0.056 Uiso 1 1 calc R U . . .
H17B H 0.717209 -0.084076 0.390644 0.056 Uiso 1 1 calc R U . . .
C18A C 0.5057(3) -0.1606(2) 0.41258(18) 0.0525(8) Uani 1 1 d . . . . .
H18A H 0.568854 -0.134986 0.449050 0.063 Uiso 1 1 calc R U . . .
H18B H 0.450053 -0.213589 0.421571 0.063 Uiso 1 1 calc R U . . .
C19A C 0.4179(3) -0.0916(2) 0.40135(16) 0.0508(8) Uani 1 1 d . . . . .
H19A H 0.357442 -0.114987 0.363679 0.061 Uiso 1 1 calc R U . A 1
H19B H 0.472864 -0.036016 0.395840 0.061 Uiso 1 1 calc R U . A 1
S1A S 0.3196(5) -0.0655(4) 0.4664(3) 0.0538(9) Uani 0.801(7) 1 d D U P B 1
C20A C 0.1548(4) -0.0589(3) 0.4301(2) 0.0495(11) Uani 0.801(7) 1 d D U P B 1
H20A H 0.151668 -0.085395 0.386041 0.059 Uiso 0.801(7) 1 calc R U P B 1
H20B H 0.086844 -0.095599 0.448017 0.059 Uiso 0.801(7) 1 calc R U P B 1
C21A C 0.1202(4) 0.0355(3) 0.4371(2) 0.0421(10) Uani 0.801(7) 1 d D U P B 1
H21A H 0.130300 0.065186 0.480773 0.050 Uiso 0.801(7) 1 calc R U P B 1
H21B H 0.179638 0.071393 0.414704 0.050 Uiso 0.801(7) 1 calc R U P B 1
O3A O -0.0161(5) 0.0292(3) 0.4125(4) 0.0434(10) Uani 0.801(7) 1 d D U P B 1
S1D S 0.296(2) -0.0729(14) 0.4589(10) 0.045(2) Uani 0.199(7) 1 d D U P B 2
C20D C 0.1825(14) -0.0202(13) 0.4110(7) 0.040(3) Uani 0.199(7) 1 d D U P B 2
H20E H 0.227589 0.037767 0.403733 0.048 Uiso 0.199(7) 1 calc R U P B 2
H20F H 0.156129 -0.060963 0.370998 0.048 Uiso 0.199(7) 1 calc R U P B 2
C21D C 0.0637(16) -0.0042(14) 0.4444(8) 0.047(3) Uani 0.199(7) 1 d D U P B 2
H21E H 0.032397 -0.060062 0.458948 0.056 Uiso 0.199(7) 1 calc R U P B 2
H21F H 0.090431 0.044212 0.480804 0.056 Uiso 0.199(7) 1 calc R U P B 2
O3D O -0.045(2) 0.0211(13) 0.4097(17) 0.045(3) Uani 0.199(7) 1 d D U P B 2
C22A C -0.0628(3) 0.1144(2) 0.41400(13) 0.0379(6) Uani 1 1 d D . . . .
H22A H -0.009694 0.159655 0.446894 0.045 Uiso 1 1 calc R U . B 1
H22B H -0.157357 0.110291 0.423563 0.045 Uiso 1 1 calc R U . B 1
C23A C -0.0527(2) 0.14561(19) 0.35430(12) 0.0329(6) Uani 1 1 d . . . . .
H23A H -0.107431 0.102087 0.320958 0.040 Uiso 1 1 calc R U . . .
H23B H -0.084769 0.205751 0.356664 0.040 Uiso 1 1 calc R U . . .
C24A C 0.1175(2) 0.16972(17) 0.28673(12) 0.0288(5) Uani 1 1 d . . . . .
H24A H 0.134031 0.235944 0.288799 0.035 Uiso 1 1 calc R U . . .
H24B H 0.044682 0.143941 0.254267 0.035 Uiso 1 1 calc R U . . .
C25A C 0.4122(2) 0.05390(16) 0.14109(11) 0.0272(5) Uani 1 1 d . . . . .
C26A C 0.4373(2) 0.10578(15) 0.20625(11) 0.0240(5) Uani 1 1 d . . . . .
H26A H 0.515829 0.153066 0.209247 0.029 Uiso 1 1 calc R U . . .
C27A C 0.3098(2) 0.15311(16) 0.21776(11) 0.0244(5) Uani 1 1 d . . . . .
H27A H 0.334900 0.220249 0.226045 0.029 Uiso 1 1 calc R U . . .
C28A C 0.2214(2) 0.12547(16) 0.15818(12) 0.0281(5) Uani 1 1 d . . . . .
C29A C 0.2404(2) 0.03686(17) 0.05383(11) 0.0280(5) Uani 1 1 d . . . . .
C30A C 0.2656(3) 0.09679(18) 0.01523(13) 0.0387(6) Uani 1 1 d . . . . .
H30A H 0.303151 0.157411 0.031584 0.046 Uiso 1 1 calc R U . . .
C31A C 0.2364(3) 0.06901(19) -0.04721(13) 0.0382(6) Uani 1 1 d . . . . .
H31A H 0.252340 0.109533 -0.074423 0.046 Uiso 1 1 calc R U . . .
C32A C 0.1834(2) -0.01969(17) -0.06818(11) 0.0292(5) Uani 1 1 d . . . . .
C33A C 0.1515(2) -0.07931(17) -0.03022(12) 0.0303(5) Uani 1 1 d . . . . .
H33A H 0.111058 -0.139179 -0.046861 0.036 Uiso 1 1 calc R U . . .
C34A C 0.1789(2) -0.05128(17) 0.03268(12) 0.0304(5) Uani 1 1 d . . . . .
C35A C 0.1426(3) -0.1131(2) 0.07542(14) 0.0452(7) Uani 1 1 d . . . . .
H35A H 0.103554 -0.172442 0.051907 0.068 Uiso 1 1 calc R U . . .
H35B H 0.077359 -0.087367 0.101946 0.068 Uiso 1 1 calc R U . . .
H35C H 0.223164 -0.120146 0.100453 0.068 Uiso 1 1 calc R U . . .
N1A N 0.2859(2) 0.06744(14) 0.11725(10) 0.0279(4) Uani 1 1 d . . . . .
N2A N 0.1687(2) -0.05218(15) -0.13460(10) 0.0312(5) Uani 1 1 d . . . . .
O1A O 0.60150(19) -0.04527(13) 0.29782(9) 0.0371(4) Uani 1 1 d . . . . .
O2A O 0.5800(2) -0.18999(13) 0.36260(11) 0.0473(5) Uani 1 1 d . . . . .
O4A O 0.08313(16) 0.15057(13) 0.34371(9) 0.0355(4) Uani 1 1 d . . . . .
O5A O 0.48783(18) 0.00968(13) 0.11208(8) 0.0371(4) Uani 1 1 d . . . . .
O6A O 0.11332(18) 0.14894(14) 0.14596(9) 0.0392(4) Uani 1 1 d . . . . .
O7A O 0.1419(2) 0.00110(14) -0.16725(9) 0.0428(5) Uani 1 1 d . . . . .
O8A O 0.18877(19) -0.13053(13) -0.15379(9) 0.0402(5) Uani 1 1 d . . . . .
C1B C 0.9751(2) 0.41860(17) 0.24070(11) 0.0285(5) Uani 1 1 d D . . . .
C2B C 0.9821(2) 0.41378(16) 0.30836(12) 0.0294(5) Uani 1 1 d . . . . .
C3B C 1.0981(3) 0.4143(2) 0.34620(14) 0.0419(7) Uani 1 1 d . . . . .
H3B H 1.183253 0.420480 0.330751 0.050 Uiso 1 1 calc R U . . .
C4B C 1.0889(3) 0.4059(2) 0.40607(14) 0.0462(7) Uani 1 1 d . . . . .
H4B H 1.168243 0.407390 0.431999 0.055 Uiso 1 1 calc R U . . .
C5B C 0.9659(3) 0.3952(2) 0.42876(14) 0.0431(7) Uani 1 1 d . . . . .
H5B H 0.960801 0.388001 0.469870 0.052 Uiso 1 1 calc R U . . .
C6B C 0.8493(3) 0.39493(18) 0.39167(12) 0.0338(6) Uani 1 1 d . . . . .
H6B H 0.764477 0.387883 0.407354 0.041 Uiso 1 1 calc R U . . .
C7B C 0.8574(2) 0.40502(16) 0.33163(11) 0.0281(5) Uani 1 1 d . . . . .
C8B C 0.7393(2) 0.40528(16) 0.28523(11) 0.0249(5) Uani 1 1 d . . . . .
C9B C 0.7674(2) 0.48739(16) 0.25578(11) 0.0259(5) Uani 1 1 d . . . . .
C10B C 0.6816(3) 0.55273(17) 0.25069(13) 0.0332(6) Uani 1 1 d . . . . .
H10B H 0.596196 0.547450 0.266007 0.040 Uiso 1 1 calc R U . . .
C11B C 0.7200(3) 0.62505(18) 0.22350(14) 0.0403(7) Uani 1 1 d . . . . .
H11B H 0.662045 0.670196 0.221053 0.048 Uiso 1 1 calc R U . . .
C12B C 0.8426(3) 0.63170(18) 0.19990(14) 0.0434(7) Uani 1 1 d . . . . .
H12B H 0.868468 0.681388 0.181016 0.052 Uiso 1 1 calc R U . . .
C13B C 0.9281(3) 0.56677(19) 0.20347(13) 0.0378(6) Uani 1 1 d . . . . .
H13B H 1.011702 0.571349 0.186460 0.045 Uiso 1 1 calc R U . . .
C14B C 0.8917(2) 0.49459(16) 0.23203(11) 0.0276(5) Uani 1 1 d . . . . .
C20B C 0.8459(3) 0.6330(2) 0.42223(14) 0.0398(6) Uani 1 1 d . . . . .
H20C H 0.807854 0.609272 0.379594 0.048 Uiso 1 1 calc R U . C 1
H20D H 0.885322 0.583879 0.438342 0.048 Uiso 1 1 calc R U . C 1
C21B C 0.7398(3) 0.6676(2) 0.46084(16) 0.0446(7) Uani 1 1 d . . . . .
H21C H 0.783126 0.704070 0.499953 0.053 Uiso 1 1 calc R U . . .
H21D H 0.690307 0.707859 0.439700 0.053 Uiso 1 1 calc R U . . .
C22B C 0.5239(3) 0.5761(2) 0.43624(14) 0.0452(7) Uani 1 1 d . . . . .
H22C H 0.517818 0.620977 0.409352 0.054 Uiso 1 1 calc R U . . .
H22D H 0.449130 0.580818 0.462600 0.054 Uiso 1 1 calc R U . . .
C23B C 0.5099(3) 0.4828(2) 0.39775(13) 0.0391(6) Uani 1 1 d . . . . .
H23C H 0.521453 0.437443 0.423851 0.047 Uiso 1 1 calc R U . . .
H23D H 0.419982 0.468292 0.375147 0.047 Uiso 1 1 calc R U . . .
C24B C 0.6060(2) 0.40010(17) 0.31280(12) 0.0305(5) Uani 1 1 d . . . . .
H24C H 0.531135 0.395250 0.280819 0.037 Uiso 1 1 calc R U . . .
H24D H 0.594202 0.346649 0.332494 0.037 Uiso 1 1 calc R U . . .
C25B C 0.8558(2) 0.32047(17) 0.14090(12) 0.0292(5) Uani 1 1 d . . . . .
C26B C 0.8879(2) 0.32774(16) 0.20862(11) 0.0276(5) Uani 1 1 d . . . . .
H26B H 0.935340 0.275287 0.215866 0.033 Uiso 1 1 calc R U . . .
C27B C 0.7498(2) 0.32048(16) 0.23460(11) 0.0249(5) Uani 1 1 d . . . . .
H27B H 0.737469 0.264442 0.252346 0.030 Uiso 1 1 calc R U . . .
C28B C 0.6479(2) 0.31182(16) 0.17951(11) 0.0267(5) Uani 1 1 d . . . . .
C29B C 0.6554(2) 0.30216(17) 0.06707(11) 0.0271(5) Uani 1 1 d . . . . .
C30B C 0.6091(2) 0.21610(17) 0.03567(12) 0.0313(5) Uani 1 1 d . . . . .
H30B H 0.613553 0.165733 0.055307 0.038 Uiso 1 1 calc R U . . .
C31B C 0.5560(3) 0.20298(18) -0.02465(12) 0.0343(6) Uani 1 1 d . . . . .
H31B H 0.522709 0.144315 -0.047091 0.041 Uiso 1 1 calc R U . . .
C32B C 0.5538(3) 0.27863(18) -0.05054(12) 0.0326(6) Uani 1 1 d . . . . .
C33B C 0.5977(3) 0.36526(19) -0.01945(13) 0.0371(6) Uani 1 1 d . . . . .
H33B H 0.593567 0.415310 -0.039419 0.045 Uiso 1 1 calc R U . . .
C34B C 0.6480(3) 0.37881(18) 0.04145(12) 0.0350(6) Uani 1 1 d . . . . .
C35B C 0.6901(4) 0.4717(2) 0.07802(16) 0.0572(9) Uani 1 1 d . . . . .
H35D H 0.660165 0.516702 0.055321 0.086 Uiso 1 1 calc R U . . .
H35E H 0.787906 0.481399 0.085755 0.086 Uiso 1 1 calc R U . . .
H35F H 0.649964 0.477990 0.116986 0.086 Uiso 1 1 calc R U . . .
N1B N 0.71715(19) 0.31294(14) 0.12822(9) 0.0273(4) Uani 1 1 d . . . . .
N2B N 0.5026(2) 0.26745(18) -0.11537(11) 0.0412(6) Uani 1 1 d . . . . .
C15B C 1.1103(6) 0.4353(3) 0.2152(3) 0.0289(13) Uani 0.684(4) 1 d D U P D 1
H15C H 1.167906 0.388800 0.223161 0.035 Uiso 0.684(4) 1 calc R U P D 1
H15D H 1.097376 0.432083 0.170561 0.035 Uiso 0.684(4) 1 calc R U P D 1
O1B O 1.1708(3) 0.5224(2) 0.24459(17) 0.0328(7) Uani 0.684(4) 1 d D U P D 1
C16B C 1.3129(6) 0.5382(5) 0.2519(3) 0.0335(14) Uani 0.684(4) 1 d D U P D 1
H16C H 1.349069 0.537695 0.211802 0.040 Uiso 0.684(4) 1 calc R U P D 1
H16D H 1.350401 0.490864 0.270819 0.040 Uiso 0.684(4) 1 calc R U P D 1
C17B C 1.3479(9) 0.6299(6) 0.2926(4) 0.0336(19) Uani 0.684(4) 1 d D U P D 1
H17C H 1.446479 0.643780 0.299812 0.040 Uiso 0.684(4) 1 calc R U P D 1
H17D H 1.313475 0.676592 0.272041 0.040 Uiso 0.684(4) 1 calc R U P D 1
O2B O 1.2923(2) 0.63294(18) 0.34983(12) 0.0336(7) Uani 0.684(4) 1 d D U P D 1
C18B C 1.1670(9) 0.6698(10) 0.3524(5) 0.035(3) Uani 0.684(4) 1 d D U P D 1
H18C H 1.098644 0.630945 0.322287 0.043 Uiso 0.684(4) 1 calc R U P D 1
H18D H 1.177108 0.731201 0.342522 0.043 Uiso 0.684(4) 1 calc R U P D 1
C19B C 1.1239(4) 0.6745(3) 0.41551(19) 0.0403(10) Uani 0.684(4) 1 d D U P D 1
H19C H 1.196450 0.709105 0.445436 0.048 Uiso 0.684(4) 1 calc R U P D 1
H19D H 1.109178 0.612331 0.423936 0.048 Uiso 0.684(4) 1 calc R U P D 1
S1B S 0.9704(5) 0.7281(4) 0.4256(3) 0.0409(6) Uani 0.684(4) 1 d D U P D 1
C15C C 1.1169(13) 0.4125(9) 0.2203(9) 0.0289(13) Uani 0.316(4) 1 d D U P D 2
H15E H 1.148224 0.354290 0.225666 0.035 Uiso 0.316(4) 1 calc R U P D 2
H15F H 1.118767 0.417656 0.176931 0.035 Uiso 0.316(4) 1 calc R U P D 2
O1C O 1.1986(7) 0.4871(5) 0.2591(3) 0.0348(16) Uani 0.316(4) 1 d D U P D 2
C16C C 1.2913(15) 0.5391(10) 0.2319(6) 0.033(3) Uani 0.316(4) 1 d D U P D 2
H16E H 1.249628 0.553047 0.193807 0.040 Uiso 0.316(4) 1 calc R U P D 2
H16F H 1.369413 0.506303 0.221993 0.040 Uiso 0.316(4) 1 calc R U P D 2
C17C C 1.3332(17) 0.6242(14) 0.2780(10) 0.040(5) Uani 0.316(4) 1 d D U P D 2
H17E H 1.374814 0.608777 0.315619 0.048 Uiso 0.316(4) 1 calc R U P D 2
H17F H 1.401106 0.663234 0.261757 0.048 Uiso 0.316(4) 1 calc R U P D 2
O2C O 1.2220(6) 0.6727(4) 0.2927(3) 0.0391(17) Uani 0.316(4) 1 d D U P D 2
C18C C 1.168(2) 0.661(2) 0.3482(11) 0.042(6) Uani 0.316(4) 1 d D U P D 2
H18E H 1.236052 0.685097 0.383262 0.050 Uiso 0.316(4) 1 calc R U P D 2
H18F H 1.142144 0.595960 0.347631 0.050 Uiso 0.316(4) 1 calc R U P D 2
C19C C 1.0484(9) 0.7118(7) 0.3540(4) 0.041(2) Uani 0.316(4) 1 d D U P D 2
H19E H 0.975277 0.680254 0.323233 0.049 Uiso 0.316(4) 1 calc R U P D 2
H19F H 1.071564 0.773396 0.345808 0.049 Uiso 0.316(4) 1 calc R U P D 2
S1C S 0.9926(12) 0.7199(10) 0.4282(7) 0.0409(6) Uani 0.316(4) 1 d D U P D 2
O3B O 0.64702(19) 0.59685(13) 0.47335(9) 0.0372(4) Uani 1 1 d . . . . .
O4B O 0.60914(18) 0.48121(12) 0.35666(9) 0.0362(4) Uani 1 1 d . . . . .
O5B O 0.93229(18) 0.31897(14) 0.10179(9) 0.0395(5) Uani 1 1 d . . . . .
O6B O 0.52786(17) 0.30336(13) 0.17817(8) 0.0338(4) Uani 1 1 d . . . . .
O7B O 0.5467(3) 0.32225(19) -0.14435(11) 0.0641(7) Uani 1 1 d . . . . .
O8B O 0.4194(2) 0.20225(15) -0.13659(10) 0.0528(6) Uani 1 1 d . . . . .
C1 C 0.1747(3) 0.3538(3) 0.03932(18) 0.0474(8) Uani 0.895(2) 1 d D U P E 1
H1 H 0.099836 0.316429 0.053497 0.057 Uiso 0.895(2) 1 calc R U P E 1
Cl1 Cl 0.13339(14) 0.46511(8) 0.04620(6) 0.0720(4) Uani 0.895(2) 1 d D U P E 1
Cl2 Cl 0.19159(11) 0.30612(6) -0.03784(5) 0.0560(3) Uani 0.895(2) 1 d D U P E 1
Cl3 Cl 0.32119(9) 0.34935(8) 0.08485(5) 0.0613(3) Uani 0.895(2) 1 d D U P E 1
C1D C 0.155(3) 0.434(2) 0.0453(15) 0.084(5) Uani 0.105(2) 1 d D U P E 2
H1D H 0.097862 0.403582 0.072465 0.100 Uiso 0.105(2) 1 calc R U P E 2
Cl1D Cl 0.1075(16) 0.5439(13) 0.0543(8) 0.131(5) Uani 0.105(2) 1 d D U P E 2
Cl2D Cl 0.0978(16) 0.3721(13) -0.0301(7) 0.125(5) Uani 0.105(2) 1 d D U P E 2
Cl3D Cl 0.3197(13) 0.4195(11) 0.0703(7) 0.107(4) Uani 0.105(2) 1 d D U P E 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C14A 108.52(19) . . ?
C2A C1A C15A 113.18(19) . . ?
C14A C1A C15A 112.37(19) . . ?
C2A C1A C26A 105.47(18) . . ?
C14A C1A C26A 103.17(18) . . ?
C15A C1A C26A 113.42(19) . . ?
C3A C2A C7A 119.8(2) . . ?
C3A C2A C1A 126.0(2) . . ?
C7A C2A C1A 114.1(2) . . ?
C4A C3A C2A 119.4(2) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C5A C4A C3A 120.4(2) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 120.6(2) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C5A C6A C7A 119.5(2) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A H6A 120.3 . . ?
C6A C7A C2A 120.3(2) . . ?
C6A C7A C8A 125.5(2) . . ?
C2A C7A C8A 114.14(19) . . ?
C9A C8A C24A 113.26(19) . . ?
C9A C8A C7A 108.31(19) . . ?
C24A C8A C7A 113.10(19) . . ?
C9A C8A C27A 103.11(18) . . ?
C24A C8A C27A 112.43(19) . . ?
C7A C8A C27A 105.90(18) . . ?
C10A C9A C14A 119.8(2) . . ?
C10A C9A C8A 126.3(2) . . ?
C14A C9A C8A 113.8(2) . . ?
C11A C10A C9A 119.7(2) . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A H10A 120.1 . . ?
C12A C11A C10A 120.3(2) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C13A 120.2(2) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A H12A 119.9 . . ?
C12A C13A C14A 120.1(2) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C9A 119.8(2) . . ?
C13A C14A C1A 125.8(2) . . ?
C9A C14A C1A 114.4(2) . . ?
O1A C15A C1A 105.08(19) . . ?
O1A C15A H15A 110.7 . . ?
C1A C15A H15A 110.7 . . ?
O1A C15A H15B 110.7 . . ?
C1A C15A H15B 110.7 . . ?
H15A C15A H15B 108.8 . . ?
O1A C16A C17A 107.2(2) . . ?
O1A C16A H16A 110.3 . . ?
C17A C16A H16A 110.3 . . ?
O1A C16A H16B 110.3 . . ?
C17A C16A H16B 110.3 . . ?
H16A C16A H16B 108.5 . . ?
O2A C17A C16A 111.5(3) . . ?
O2A C17A H17A 109.3 . . ?
C16A C17A H17A 109.3 . . ?
O2A C17A H17B 109.3 . . ?
C16A C17A H17B 109.3 . . ?
H17A C17A H17B 108.0 . . ?
O2A C18A C19A 113.3(3) . . ?
O2A C18A H18A 108.9 . . ?
C19A C18A H18A 108.9 . . ?
O2A C18A H18B 108.9 . . ?
C19A C18A H18B 108.9 . . ?
H18A C18A H18B 107.7 . . ?
C18A C19A S1A 109.0(3) . . ?
C18A C19A S1D 112.5(6) . . ?
C18A C19A H19A 109.9 . . ?
S1A C19A H19A 109.9 . . ?
C18A C19A H19B 109.9 . . ?
S1A C19A H19B 109.9 . . ?
H19A C19A H19B 108.3 . . ?
C20A S1A C19A 102.7(3) . . ?
C21A C20A S1A 112.9(4) . . ?
C21A C20A H20A 109.0 . . ?
S1A C20A H20A 109.0 . . ?
C21A C20A H20B 109.0 . . ?
S1A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
O3A C21A C20A 106.6(4) . . ?
O3A C21A H21A 110.4 . . ?
C20A C21A H21A 110.4 . . ?
O3A C21A H21B 110.4 . . ?
C20A C21A H21B 110.4 . . ?
H21A C21A H21B 108.6 . . ?
C22A O3A C21A 113.4(4) . . ?
C19A S1D C20D 94.5(11) . . ?
C21D C20D S1D 106.9(13) . . ?
C21D C20D H20E 110.3 . . ?
S1D C20D H20E 110.3 . . ?
C21D C20D H20F 110.3 . . ?
S1D C20D H20F 110.3 . . ?
H20E C20D H20F 108.6 . . ?
O3D C21D C20D 114.5(19) . . ?
O3D C21D H21E 108.6 . . ?
C20D C21D H21E 108.6 . . ?
O3D C21D H21F 108.6 . . ?
C20D C21D H21F 108.6 . . ?
H21E C21D H21F 107.6 . . ?
C21D O3D C22A 120.3(18) . . ?
O3A C22A C23A 112.0(4) . . ?
O3D C22A C23A 112.9(16) . . ?
O3A C22A H22A 109.2 . . ?
C23A C22A H22A 109.2 . . ?
O3A C22A H22B 109.2 . . ?
C23A C22A H22B 109.2 . . ?
H22A C22A H22B 107.9 . . ?
O4A C23A C22A 106.3(2) . . ?
O4A C23A H23A 110.5 . . ?
C22A C23A H23A 110.5 . . ?
O4A C23A H23B 110.5 . . ?
C22A C23A H23B 110.5 . . ?
H23A C23A H23B 108.7 . . ?
O4A C24A C8A 105.60(19) . . ?
O4A C24A H24A 110.6 . . ?
C8A C24A H24A 110.6 . . ?
O4A C24A H24B 110.6 . . ?
C8A C24A H24B 110.6 . . ?
H24A C24A H24B 108.8 . . ?
O5A C25A N1A 123.7(2) . . ?
O5A C25A C26A 127.5(2) . . ?
N1A C25A C26A 108.72(19) . . ?
C25A C26A C27A 104.73(18) . . ?
C25A C26A C1A 114.55(19) . . ?
C27A C26A C1A 110.51(18) . . ?
C25A C26A H26A 109.0 . . ?
C27A C26A H26A 109.0 . . ?
C1A C26A H26A 109.0 . . ?
C28A C27A C26A 104.92(19) . . ?
C28A C27A C8A 114.26(19) . . ?
C26A C27A C8A 110.44(19) . . ?
C28A C27A H27A 109.0 . . ?
C26A C27A H27A 109.0 . . ?
C8A C27A H27A 109.0 . . ?
O6A C28A N1A 123.7(2) . . ?
O6A C28A C27A 127.6(2) . . ?
N1A C28A C27A 108.6(2) . . ?
C30A C29A C34A 122.3(2) . . ?
C30A C29A N1A 117.2(2) . . ?
C34A C29A N1A 120.5(2) . . ?
C29A C30A C31A 120.3(2) . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A H30A 119.9 . . ?
C32A C31A C30A 117.2(3) . . ?
C32A C31A H31A 121.4 . . ?
C30A C31A H31A 121.4 . . ?
C31A C32A C33A 123.3(2) . . ?
C31A C32A N2A 117.1(2) . . ?
C33A C32A N2A 119.5(2) . . ?
C32A C33A C34A 119.6(2) . . ?
C32A C33A H33A 120.2 . . ?
C34A C33A H33A 120.2 . . ?
C33A C34A C29A 117.1(2) . . ?
C33A C34A C35A 121.2(2) . . ?
C29A C34A C35A 121.7(2) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C28A N1A C25A 113.0(2) . . ?
C28A N1A C29A 124.3(2) . . ?
C25A N1A C29A 121.9(2) . . ?
O7A N2A O8A 124.1(2) . . ?
O7A N2A C32A 118.2(2) . . ?
O8A N2A C32A 117.7(2) . . ?
C16A O1A C15A 116.8(2) . . ?
C17A O2A C18A 118.5(3) . . ?
C23A O4A C24A 117.37(19) . . ?
C14B C1B C2B 107.07(19) . . ?
C14B C1B C15B 109.3(3) . . ?
C2B C1B C15B 115.3(3) . . ?
C14B C1B C15C 124.1(6) . . ?
C2B C1B C15C 107.4(7) . . ?
C14B C1B C26B 106.15(19) . . ?
C2B C1B C26B 103.9(2) . . ?
C15B C1B C26B 114.5(3) . . ?
C15C C1B C26B 106.6(6) . . ?
C3B C2B C7B 119.6(3) . . ?
C3B C2B C1B 126.1(2) . . ?
C7B C2B C1B 114.3(2) . . ?
C4B C3B C2B 119.8(3) . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C3B C4B C5B 120.7(3) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B C6B 120.2(3) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C7B C6B C5B 119.6(3) . . ?
C7B C6B H6B 120.2 . . ?
C5B C6B H6B 120.2 . . ?
C6B C7B C2B 120.1(2) . . ?
C6B C7B C8B 125.9(2) . . ?
C2B C7B C8B 114.0(2) . . ?
C24B C8B C9B 113.9(2) . . ?
C24B C8B C7B 112.6(2) . . ?
C9B C8B C7B 107.79(19) . . ?
C24B C8B C27B 112.29(19) . . ?
C9B C8B C27B 106.14(19) . . ?
C7B C8B C27B 103.45(18) . . ?
C10B C9B C14B 119.5(2) . . ?
C10B C9B C8B 126.0(2) . . ?
C14B C9B C8B 114.5(2) . . ?
C11B C10B C9B 120.4(3) . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B H10B 119.8 . . ?
C12B C11B C10B 119.9(3) . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C13B 120.6(3) . . ?
C11B C12B H12B 119.7 . . ?
C13B C12B H12B 119.7 . . ?
C12B C13B C14B 119.9(3) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C9B 119.6(2) . . ?
C13B C14B C1B 126.5(2) . . ?
C9B C14B C1B 113.9(2) . . ?
C21B C20B S1B 106.0(2) . . ?
C21B C20B S1C 111.5(4) . . ?
C21B C20B H20C 110.5 . . ?
S1B C20B H20C 110.5 . . ?
C21B C20B H20D 110.5 . . ?
S1B C20B H20D 110.5 . . ?
H20C C20B H20D 108.7 . . ?
O3B C21B C20B 113.1(2) . . ?
O3B C21B H21C 109.0 . . ?
C20B C21B H21C 109.0 . . ?
O3B C21B H21D 109.0 . . ?
C20B C21B H21D 109.0 . . ?
H21C C21B H21D 107.8 . . ?
O3B C22B C23B 112.1(2) . . ?
O3B C22B H22C 109.2 . . ?
C23B C22B H22C 109.2 . . ?
O3B C22B H22D 109.2 . . ?
C23B C22B H22D 109.2 . . ?
H22C C22B H22D 107.9 . . ?
O4B C23B C22B 107.7(2) . . ?
O4B C23B H23C 110.2 . . ?
C22B C23B H23C 110.2 . . ?
O4B C23B H23D 110.2 . . ?
C22B C23B H23D 110.2 . . ?
H23C C23B H23D 108.5 . . ?
O4B C24B C8B 106.30(19) . . ?
O4B C24B H24C 110.5 . . ?
C8B C24B H24C 110.5 . . ?
O4B C24B H24D 110.5 . . ?
C8B C24B H24D 110.5 . . ?
H24C C24B H24D 108.7 . . ?
O5B C25B N1B 122.8(2) . . ?
O5B C25B C26B 128.2(2) . . ?
N1B C25B C26B 108.9(2) . . ?
C25B C26B C27B 104.68(19) . . ?
C25B C26B C1B 113.9(2) . . ?
C27B C26B C1B 110.37(19) . . ?
C25B C26B H26B 109.3 . . ?
C27B C26B H26B 109.3 . . ?
C1B C26B H26B 109.3 . . ?
C28B C27B C26B 104.92(19) . . ?
C28B C27B C8B 112.92(19) . . ?
C26B C27B C8B 110.56(19) . . ?
C28B C27B H27B 109.4 . . ?
C26B C27B H27B 109.4 . . ?
C8B C27B H27B 109.4 . . ?
O6B C28B N1B 123.7(2) . . ?
O6B C28B C27B 128.1(2) . . ?
N1B C28B C27B 108.2(2) . . ?
C30B C29B C34B 122.7(2) . . ?
C30B C29B N1B 118.6(2) . . ?
C34B C29B N1B 118.6(2) . . ?
C29B C30B C31B 120.0(3) . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B C30B 117.1(2) . . ?
C32B C31B H31B 121.5 . . ?
C30B C31B H31B 121.5 . . ?
C31B C32B C33B 123.6(2) . . ?
C31B C32B N2B 118.9(2) . . ?
C33B C32B N2B 117.5(2) . . ?
C32B C33B C34B 119.4(3) . . ?
C32B C33B H33B 120.3 . . ?
C34B C33B H33B 120.3 . . ?
C33B C34B C29B 117.1(2) . . ?
C33B C34B C35B 121.4(3) . . ?
C29B C34B C35B 121.4(2) . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C28B N1B C25B 113.2(2) . . ?
C28B N1B C29B 124.7(2) . . ?
C25B N1B C29B 122.0(2) . . ?
O7B N2B O8B 124.2(3) . . ?
O7B N2B C32B 118.2(2) . . ?
O8B N2B C32B 117.6(3) . . ?
O1B C15B C1B 107.7(4) . . ?
O1B C15B H15C 110.2 . . ?
C1B C15B H15C 110.2 . . ?
O1B C15B H15D 110.2 . . ?
C1B C15B H15D 110.2 . . ?
H15C C15B H15D 108.5 . . ?
C15B O1B C16B 118.0(4) . . ?
O1B C16B C17B 106.0(6) . . ?
O1B C16B H16C 110.5 . . ?
C17B C16B H16C 110.5 . . ?
O1B C16B H16D 110.5 . . ?
C17B C16B H16D 110.5 . . ?
H16C C16B H16D 108.7 . . ?
O2B C17B C16B 111.4(7) . . ?
O2B C17B H17C 109.4 . . ?
C16B C17B H17C 109.4 . . ?
O2B C17B H17D 109.4 . . ?
C16B C17B H17D 109.4 . . ?
H17C C17B H17D 108.0 . . ?
C17B O2B C18B 114.0(6) . . ?
O2B C18B C19B 108.6(8) . . ?
O2B C18B H18C 110.0 . . ?
C19B C18B H18C 110.0 . . ?
O2B C18B H18D 110.0 . . ?
C19B C18B H18D 110.0 . . ?
H18C C18B H18D 108.3 . . ?
C18B C19B S1B 112.4(5) . . ?
C18B C19B H19C 109.1 . . ?
S1B C19B H19C 109.1 . . ?
C18B C19B H19D 109.1 . . ?
S1B C19B H19D 109.1 . . ?
H19C C19B H19D 107.9 . . ?
C20B S1B C19B 102.6(3) . . ?
O1C C15C C1B 105.0(10) . . ?
O1C C15C H15E 110.8 . . ?
C1B C15C H15E 110.8 . . ?
O1C C15C H15F 110.8 . . ?
C1B C15C H15F 110.8 . . ?
H15E C15C H15F 108.8 . . ?
C16C O1C C15C 117.7(10) . . ?
O1C C16C C17C 105.6(12) . . ?
O1C C16C H16E 110.6 . . ?
C17C C16C H16E 110.6 . . ?
O1C C16C H16F 110.6 . . ?
C17C C16C H16F 110.6 . . ?
H16E C16C H16F 108.8 . . ?
O2C C17C C16C 111.5(14) . . ?
O2C C17C H17E 109.3 . . ?
C16C C17C H17E 109.3 . . ?
O2C C17C H17F 109.3 . . ?
C16C C17C H17F 109.3 . . ?
H17E C17C H17F 108.0 . . ?
C18C O2C C17C 115.0(14) . . ?
O2C C18C C19C 107.5(15) . . ?
O2C C18C H18E 110.2 . . ?
C19C C18C H18E 110.2 . . ?
O2C C18C H18F 110.2 . . ?
C19C C18C H18F 110.2 . . ?
H18E C18C H18F 108.5 . . ?
C18C C19C S1C 111.1(10) . . ?
C18C C19C H19E 109.4 . . ?
S1C C19C H19E 109.4 . . ?
C18C C19C H19F 109.4 . . ?
S1C C19C H19F 109.4 . . ?
H19E C19C H19F 108.0 . . ?
C19C S1C C20B 107.0(9) . . ?
C22B O3B C21B 117.0(2) . . ?
C23B O4B C24B 116.3(2) . . ?
Cl3 C1 Cl1 111.6(2) . . ?
Cl3 C1 Cl2 110.11(18) . . ?
Cl1 C1 Cl2 110.9(2) . . ?
Cl3 C1 H1 108.0 . . ?
Cl1 C1 H1 108.0 . . ?
Cl2 C1 H1 108.0 . . ?
Cl1D C1D Cl3D 119(2) . . ?
Cl1D C1D Cl2D 109.6(17) . . ?
Cl3D C1D Cl2D 114.3(17) . . ?
Cl1D C1D H1D 104.1 . . ?
Cl3D C1D H1D 104.1 . . ?
Cl2D C1D H1D 104.1 . . ?
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
C1A C2A 1.518(3) . ?
C1A C14A 1.525(3) . ?
C1A C15A 1.526(3) . ?
C1A C26A 1.565(3) . ?
C2A C3A 1.395(3) . ?
C2A C7A 1.398(3) . ?
C3A C4A 1.389(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.383(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.385(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.528(3) . ?
C8A C9A 1.524(3) . ?
C8A C24A 1.525(3) . ?
C8A C27A 1.562(3) . ?
C9A C10A 1.392(3) . ?
C9A C14A 1.399(3) . ?
C10A C11A 1.391(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.383(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.384(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.391(3) . ?
C13A H13A 0.9500 . ?
C15A O1A 1.417(3) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A O1A 1.407(3) . ?
C16A C17A 1.500(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A O2A 1.418(4) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A O2A 1.419(4) . ?
C18A C19A 1.481(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A S1A 1.825(7) . ?
C19A S1D 1.85(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
S1A C20A 1.818(5) . ?
C20A C21A 1.488(6) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A O3A 1.431(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
O3A C22A 1.412(5) . ?
S1D C20D 1.849(17) . ?
C20D C21D 1.474(17) . ?
C20D H20E 0.9900 . ?
C20D H20F 0.9900 . ?
C21D O3D 1.421(18) . ?
C21D H21E 0.9900 . ?
C21D H21F 0.9900 . ?
O3D C22A 1.428(18) . ?
C22A C23A 1.503(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A O4A 1.403(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A O4A 1.416(3) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A O5A 1.211(3) . ?
C25A N1A 1.396(3) . ?
C25A C26A 1.513(3) . ?
C26A C27A 1.550(3) . ?
C26A H26A 1.0000 . ?
C27A C28A 1.515(3) . ?
C27A H27A 1.0000 . ?
C28A O6A 1.209(3) . ?
C28A N1A 1.392(3) . ?
C29A C30A 1.379(4) . ?
C29A C34A 1.393(3) . ?
C29A N1A 1.435(3) . ?
C30A C31A 1.384(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.374(4) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.377(4) . ?
C32A N2A 1.469(3) . ?
C33A C34A 1.392(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.493(4) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
N2A O7A 1.221(3) . ?
N2A O8A 1.226(3) . ?
C1B C14B 1.525(4) . ?
C1B C2B 1.526(4) . ?
C1B C15B 1.529(7) . ?
C1B C15C 1.538(14) . ?
C1B C26B 1.573(3) . ?
C2B C3B 1.394(4) . ?
C2B C7B 1.397(3) . ?
C3B C4B 1.377(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.379(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.390(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.386(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.525(3) . ?
C8B C24B 1.519(3) . ?
C8B C9B 1.520(3) . ?
C8B C27B 1.565(3) . ?
C9B C10B 1.394(3) . ?
C9B C14B 1.397(3) . ?
C10B C11B 1.380(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.380(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.382(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.393(4) . ?
C13B H13B 0.9500 . ?
C20B C21B 1.498(4) . ?
C20B S1B 1.794(7) . ?
C20B S1C 1.853(16) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B O3B 1.427(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B O3B 1.417(3) . ?
C22B C23B 1.498(4) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B O4B 1.404(3) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B O4B 1.419(3) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B O5B 1.205(3) . ?
C25B N1B 1.395(3) . ?
C25B C26B 1.508(4) . ?
C26B C27B 1.547(3) . ?
C26B H26B 1.0000 . ?
C27B C28B 1.525(3) . ?
C27B H27B 1.0000 . ?
C28B O6B 1.202(3) . ?
C28B N1B 1.386(3) . ?
C29B C30B 1.377(3) . ?
C29B C34B 1.391(4) . ?
C29B N1B 1.436(3) . ?
C30B C31B 1.387(4) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.375(4) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.377(4) . ?
C32B N2B 1.478(3) . ?
C33B C34B 1.391(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.492(4) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
N2B O7B 1.211(3) . ?
N2B O8B 1.225(3) . ?
C15B O1B 1.413(6) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
O1B C16B 1.421(7) . ?
C16B C17B 1.506(8) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B O2B 1.428(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
O2B C18B 1.434(8) . ?
C18B C19B 1.497(10) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B S1B 1.830(5) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C15C O1C 1.432(15) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
O1C C16C 1.402(13) . ?
C16C C17C 1.496(16) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C O2C 1.428(17) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
O2C C18C 1.423(17) . ?
C18C C19C 1.499(18) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C S1C 1.778(15) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C1 Cl3 1.749(4) . ?
C1 Cl1 1.758(4) . ?
C1 Cl2 1.771(4) . ?
C1 H1 1.0000 . ?
C1D Cl1D 1.76(2) . ?
C1D Cl3D 1.76(2) . ?
C1D Cl2D 1.79(2) . ?
C1D H1D 1.0000 . ?
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
C14A C1A C2A C3A -131.9(3) . . . . ?
C15A C1A C2A C3A -6.5(4) . . . . ?
C26A C1A C2A C3A 118.1(3) . . . . ?
C14A C1A C2A C7A 51.2(3) . . . . ?
C15A C1A C2A C7A 176.6(2) . . . . ?
C26A C1A C2A C7A -58.8(3) . . . . ?
C7A C2A C3A C4A -0.7(4) . . . . ?
C1A C2A C3A C4A -177.4(2) . . . . ?
C2A C3A C4A C5A -0.6(4) . . . . ?
C3A C4A C5A C6A 1.0(5) . . . . ?
C4A C5A C6A C7A 0.0(4) . . . . ?
C5A C6A C7A C2A -1.3(4) . . . . ?
C5A C6A C7A C8A 176.7(3) . . . . ?
C3A C2A C7A C6A 1.6(4) . . . . ?
C1A C2A C7A C6A 178.7(2) . . . . ?
C3A C2A C7A C8A -176.6(2) . . . . ?
C1A C2A C7A C8A 0.5(3) . . . . ?
C6A C7A C8A C9A 129.8(3) . . . . ?
C2A C7A C8A C9A -52.1(3) . . . . ?
C6A C7A C8A C24A 3.4(3) . . . . ?
C2A C7A C8A C24A -178.5(2) . . . . ?
C6A C7A C8A C27A -120.1(3) . . . . ?
C2A C7A C8A C27A 58.0(3) . . . . ?
C24A C8A C9A C10A -5.5(3) . . . . ?
C7A C8A C9A C10A -131.8(2) . . . . ?
C27A C8A C9A C10A 116.2(3) . . . . ?
C24A C8A C9A C14A 177.9(2) . . . . ?
C7A C8A C9A C14A 51.6(3) . . . . ?
C27A C8A C9A C14A -60.4(2) . . . . ?
C14A C9A C10A C11A -1.9(4) . . . . ?
C8A C9A C10A C11A -178.4(2) . . . . ?
C9A C10A C11A C12A 1.4(4) . . . . ?
C10A C11A C12A C13A 0.5(4) . . . . ?
C11A C12A C13A C14A -1.7(4) . . . . ?
C12A C13A C14A C9A 1.2(4) . . . . ?
C12A C13A C14A C1A 178.4(2) . . . . ?
C10A C9A C14A C13A 0.7(4) . . . . ?
C8A C9A C14A C13A 177.5(2) . . . . ?
C10A C9A C14A C1A -176.8(2) . . . . ?
C8A C9A C14A C1A 0.0(3) . . . . ?
C2A C1A C14A C13A 131.0(2) . . . . ?
C15A C1A C14A C13A 5.1(3) . . . . ?
C26A C1A C14A C13A -117.4(3) . . . . ?
C2A C1A C14A C9A -51.6(3) . . . . ?
C15A C1A C14A C9A -177.6(2) . . . . ?
C26A C1A C14A C9A 59.9(2) . . . . ?
C2A C1A C15A O1A -64.9(3) . . . . ?
C14A C1A C15A O1A 58.5(3) . . . . ?
C26A C1A C15A O1A 175.03(19) . . . . ?
O1A C16A C17A O2A 66.2(3) . . . . ?
O2A C18A C19A S1A 176.0(3) . . . . ?
O2A C18A C19A S1D 167.3(7) . . . . ?
C18A C19A S1A C20A -138.4(3) . . . . ?
C19A S1A C20A C21A -107.2(4) . . . . ?
S1A C20A C21A O3A -173.8(5) . . . . ?
C20A C21A O3A C22A -178.0(6) . . . . ?
C18A C19A S1D C20D -160.9(8) . . . . ?
C19A S1D C20D C21D 175.1(14) . . . . ?
S1D C20D C21D O3D -169.3(16) . . . . ?
C20D C21D O3D C22A -97(3) . . . . ?
C21A O3A C22A C23A 96.3(6) . . . . ?
C21D O3D C22A C23A 118(3) . . . . ?
O3A C22A C23A O4A -59.3(3) . . . . ?
O3D C22A C23A O4A -72.3(9) . . . . ?
C9A C8A C24A O4A -54.4(3) . . . . ?
C7A C8A C24A O4A 69.3(3) . . . . ?
C27A C8A C24A O4A -170.82(19) . . . . ?
O5A C25A C26A C27A 177.0(3) . . . . ?
N1A C25A C26A C27A -0.7(3) . . . . ?
O5A C25A C26A C1A -61.8(3) . . . . ?
N1A C25A C26A C1A 120.5(2) . . . . ?
C2A C1A C26A C25A -61.2(2) . . . . ?
C14A C1A C26A C25A -174.98(18) . . . . ?
C15A C1A C26A C25A 63.2(3) . . . . ?
C2A C1A C26A C27A 56.8(2) . . . . ?
C14A C1A C26A C27A -57.0(2) . . . . ?
C15A C1A C26A C27A -178.82(19) . . . . ?
C25A C26A C27A C28A -0.4(2) . . . . ?
C1A C26A C27A C28A -124.3(2) . . . . ?
C25A C26A C27A C8A 123.2(2) . . . . ?
C1A C26A C27A C8A -0.7(3) . . . . ?
C9A C8A C27A C28A 176.34(19) . . . . ?
C24A C8A C27A C28A -61.3(3) . . . . ?
C7A C8A C27A C28A 62.7(2) . . . . ?
C9A C8A C27A C26A 58.4(2) . . . . ?
C24A C8A C27A C26A -179.32(19) . . . . ?
C7A C8A C27A C26A -55.3(2) . . . . ?
C26A C27A C28A O6A -177.7(2) . . . . ?
C8A C27A C28A O6A 61.2(3) . . . . ?
C26A C27A C28A N1A 1.5(3) . . . . ?
C8A C27A C28A N1A -119.6(2) . . . . ?
C34A C29A C30A C31A -3.6(4) . . . . ?
N1A C29A C30A C31A 173.7(3) . . . . ?
C29A C30A C31A C32A -0.6(4) . . . . ?
C30A C31A C32A C33A 3.9(4) . . . . ?
C30A C31A C32A N2A -172.3(2) . . . . ?
C31A C32A C33A C34A -3.0(4) . . . . ?
N2A C32A C33A C34A 173.1(2) . . . . ?
C32A C33A C34A C29A -1.1(4) . . . . ?
C32A C33A C34A C35A 178.4(2) . . . . ?
C30A C29A C34A C33A 4.4(4) . . . . ?
N1A C29A C34A C33A -172.8(2) . . . . ?
C30A C29A C34A C35A -175.2(3) . . . . ?
N1A C29A C34A C35A 7.7(4) . . . . ?
O6A C28A N1A C25A 177.1(2) . . . . ?
C27A C28A N1A C25A -2.1(3) . . . . ?
O6A C28A N1A C29A 7.6(4) . . . . ?
C27A C28A N1A C29A -171.6(2) . . . . ?
O5A C25A N1A C28A -176.1(2) . . . . ?
C26A C25A N1A C28A 1.8(3) . . . . ?
O5A C25A N1A C29A -6.3(4) . . . . ?
C26A C25A N1A C29A 171.6(2) . . . . ?
C30A C29A N1A C28A 77.6(3) . . . . ?
C34A C29A N1A C28A -105.1(3) . . . . ?
C30A C29A N1A C25A -91.0(3) . . . . ?
C34A C29A N1A C25A 86.3(3) . . . . ?
C31A C32A N2A O7A -33.8(3) . . . . ?
C33A C32A N2A O7A 149.8(2) . . . . ?
C31A C32A N2A O8A 143.7(2) . . . . ?
C33A C32A N2A O8A -32.7(3) . . . . ?
C17A C16A O1A C15A 175.3(2) . . . . ?
C1A C15A O1A C16A 170.5(2) . . . . ?
C16A C17A O2A C18A -121.4(3) . . . . ?
C19A C18A O2A C17A 83.6(4) . . . . ?
C22A C23A O4A C24A 173.7(2) . . . . ?
C8A C24A O4A C23A -152.0(2) . . . . ?
C14B C1B C2B C3B -128.5(3) . . . . ?
C15B C1B C2B C3B -6.7(4) . . . . ?
C15C C1B C2B C3B 6.7(6) . . . . ?
C26B C1B C2B C3B 119.4(3) . . . . ?
C14B C1B C2B C7B 53.7(3) . . . . ?
C15B C1B C2B C7B 175.6(3) . . . . ?
C15C C1B C2B C7B -171.0(6) . . . . ?
C26B C1B C2B C7B -58.3(3) . . . . ?
C7B C2B C3B C4B 0.2(4) . . . . ?
C1B C2B C3B C4B -177.4(3) . . . . ?
C2B C3B C4B C5B 1.2(5) . . . . ?
C3B C4B C5B C6B -1.5(5) . . . . ?
C4B C5B C6B C7B 0.3(4) . . . . ?
C5B C6B C7B C2B 1.1(4) . . . . ?
C5B C6B C7B C8B 179.4(2) . . . . ?
C3B C2B C7B C6B -1.4(4) . . . . ?
C1B C2B C7B C6B 176.5(2) . . . . ?
C3B C2B C7B C8B -179.9(2) . . . . ?
C1B C2B C7B C8B -2.0(3) . . . . ?
C6B C7B C8B C24B 4.3(3) . . . . ?
C2B C7B C8B C24B -177.3(2) . . . . ?
C6B C7B C8B C9B 130.7(3) . . . . ?
C2B C7B C8B C9B -50.9(3) . . . . ?
C6B C7B C8B C27B -117.1(3) . . . . ?
C2B C7B C8B C27B 61.3(3) . . . . ?
C24B C8B C9B C10B -2.4(3) . . . . ?
C7B C8B C9B C10B -128.1(3) . . . . ?
C27B C8B C9B C10B 121.6(3) . . . . ?
C24B C8B C9B C14B 178.0(2) . . . . ?
C7B C8B C9B C14B 52.3(3) . . . . ?
C27B C8B C9B C14B -58.0(3) . . . . ?
C14B C9B C10B C11B -1.3(4) . . . . ?
C8B C9B C10B C11B 179.1(2) . . . . ?
C9B C10B C11B C12B 1.6(4) . . . . ?
C10B C11B C12B C13B -0.4(4) . . . . ?
C11B C12B C13B C14B -1.1(4) . . . . ?
C12B C13B C14B C9B 1.3(4) . . . . ?
C12B C13B C14B C1B -178.9(2) . . . . ?
C10B C9B C14B C13B -0.1(4) . . . . ?
C8B C9B C14B C13B 179.5(2) . . . . ?
C10B C9B C14B C1B -179.9(2) . . . . ?
C8B C9B C14B C1B -0.3(3) . . . . ?
C2B C1B C14B C13B 127.9(3) . . . . ?
C15B C1B C14B C13B 2.3(4) . . . . ?
C15C C1B C14B C13B 2.1(9) . . . . ?
C26B C1B C14B C13B -121.6(3) . . . . ?
C2B C1B C14B C9B -52.4(3) . . . . ?
C15B C1B C14B C9B -177.9(3) . . . . ?
C15C C1B C14B C9B -178.2(8) . . . . ?
C26B C1B C14B C9B 58.1(3) . . . . ?
S1B C20B C21B O3B -167.8(3) . . . . ?
S1C C20B C21B O3B -161.0(5) . . . . ?
O3B C22B C23B O4B -64.8(3) . . . . ?
C9B C8B C24B O4B -58.2(3) . . . . ?
C7B C8B C24B O4B 64.8(3) . . . . ?
C27B C8B C24B O4B -178.9(2) . . . . ?
O5B C25B C26B C27B -176.7(3) . . . . ?
N1B C25B C26B C27B 1.8(3) . . . . ?
O5B C25B C26B C1B 62.7(3) . . . . ?
N1B C25B C26B C1B -118.9(2) . . . . ?
C14B C1B C26B C25B 62.0(2) . . . . ?
C2B C1B C26B C25B 174.68(19) . . . . ?
C15B C1B C26B C25B -58.7(4) . . . . ?
C15C C1B C26B C25B -72.1(8) . . . . ?
C14B C1B C26B C27B -55.4(3) . . . . ?
C2B C1B C26B C27B 57.3(2) . . . . ?
C15B C1B C26B C27B -176.1(3) . . . . ?
C15C C1B C26B C27B 170.6(7) . . . . ?
C25B C26B C27B C28B -1.3(2) . . . . ?
C1B C26B C27B C28B 121.6(2) . . . . ?
C25B C26B C27B C8B -123.4(2) . . . . ?
C1B C26B C27B C8B -0.5(3) . . . . ?
C24B C8B C27B C28B 63.8(3) . . . . ?
C9B C8B C27B C28B -61.2(2) . . . . ?
C7B C8B C27B C28B -174.5(2) . . . . ?
C24B C8B C27B C26B -179.0(2) . . . . ?
C9B C8B C27B C26B 56.0(2) . . . . ?
C7B C8B C27B C26B -57.3(2) . . . . ?
C26B C27B C28B O6B 179.0(2) . . . . ?
C8B C27B C28B O6B -60.5(3) . . . . ?
C26B C27B C28B N1B 0.5(2) . . . . ?
C8B C27B C28B N1B 121.0(2) . . . . ?
C34B C29B C30B C31B 2.0(4) . . . . ?
N1B C29B C30B C31B -176.3(2) . . . . ?
C29B C30B C31B C32B 0.6(4) . . . . ?
C30B C31B C32B C33B -1.8(4) . . . . ?
C30B C31B C32B N2B 177.8(2) . . . . ?
C31B C32B C33B C34B 0.3(4) . . . . ?
N2B C32B C33B C34B -179.3(2) . . . . ?
C32B C33B C34B C29B 2.3(4) . . . . ?
C32B C33B C34B C35B -176.8(3) . . . . ?
C30B C29B C34B C33B -3.4(4) . . . . ?
N1B C29B C34B C33B 174.8(2) . . . . ?
C30B C29B C34B C35B 175.6(3) . . . . ?
N1B C29B C34B C35B -6.1(4) . . . . ?
O6B C28B N1B C25B -178.0(2) . . . . ?
C27B C28B N1B C25B 0.6(3) . . . . ?
O6B C28B N1B C29B -1.5(4) . . . . ?
C27B C28B N1B C29B 177.1(2) . . . . ?
O5B C25B N1B C28B 177.0(2) . . . . ?
C26B C25B N1B C28B -1.5(3) . . . . ?
O5B C25B N1B C29B 0.4(4) . . . . ?
C26B C25B N1B C29B -178.1(2) . . . . ?
C30B C29B N1B C28B -79.9(3) . . . . ?
C34B C29B N1B C28B 101.8(3) . . . . ?
C30B C29B N1B C25B 96.3(3) . . . . ?
C34B C29B N1B C25B -82.1(3) . . . . ?
C31B C32B N2B O7B -151.0(3) . . . . ?
C33B C32B N2B O7B 28.6(4) . . . . ?
C31B C32B N2B O8B 27.9(4) . . . . ?
C33B C32B N2B O8B -152.4(3) . . . . ?
C14B C1B C15B O1B 55.9(5) . . . . ?
C2B C1B C15B O1B -64.8(4) . . . . ?
C26B C1B C15B O1B 174.8(3) . . . . ?
C1B C15B O1B C16B 151.1(5) . . . . ?
C15B O1B C16B C17B -171.3(6) . . . . ?
O1B C16B C17B O2B 58.0(8) . . . . ?
C16B C17B O2B C18B -96.1(9) . . . . ?
C17B O2B C18B C19B -176.6(7) . . . . ?
O2B C18B C19B S1B 176.0(7) . . . . ?
C21B C20B S1B C19B 150.8(3) . . . . ?
C18B C19B S1B C20B 103.2(7) . . . . ?
C14B C1B C15C O1C 67.4(13) . . . . ?
C2B C1B C15C O1C -58.3(11) . . . . ?
C26B C1B C15C O1C -169.1(8) . . . . ?
C1B C15C O1C C16C -135.8(12) . . . . ?
C15C O1C C16C C17C 164.8(13) . . . . ?
O1C C16C C17C O2C -61(2) . . . . ?
C16C C17C O2C C18C 100(2) . . . . ?
C17C O2C C18C C19C -176.5(15) . . . . ?
O2C C18C C19C S1C -168.9(16) . . . . ?
C18C C19C S1C C20B -101.1(16) . . . . ?
C21B C20B S1C C19C -141.0(5) . . . . ?
C23B C22B O3B C21B 114.4(3) . . . . ?
C20B C21B O3B C22B -98.1(3) . . . . ?
C22B C23B O4B C24B -175.3(2) . . . . ?
C8B C24B O4B C23B -166.0(2) . . . . ?
