#------------------------------------------------------------------------------
#$Date: 2020-07-31 02:20:57 +0300 (Fri, 31 Jul 2020) $
#$Revision: 254685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038628.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_4038628
loop_
_publ_author_name
'Chu, Ming-Ming'
'Chen, Xue-Yang'
'Wang, Yi-Feng'
'Qi, Suo-Suo'
'Jiang, Zhen-Hui'
'Xu, Dan-Qian'
'Xu, Zhen-Yuan'
_publ_section_title
;
 Regio- and Enantioselective Friedel-Crafts Benzhydrylation of Indoles in
 Carbocyclic Ring with ortho-Quinomethanes: Access to Chiral
 Diarylindolylmethanes.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03479
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C28 H25 F6 N O9 S2'
_chemical_formula_weight         697.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.544(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.742(3)
_cell_length_b                   9.0469(19)
_cell_length_c                   26.924(6)
_cell_measurement_reflns_used    3679
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      47.476
_cell_measurement_theta_min      4.676
_cell_volume                     3083.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.837
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9815
_diffrn_reflns_point_group_measured_fraction_full 0.705
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.905
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
; 
 Flack x determined using 1683 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         7860
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1503P)²+7.2359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2687
_reflns_Friedel_coverage         0.575
_reflns_Friedel_fraction_full    0.553
_reflns_Friedel_fraction_max     0.646
_reflns_number_gt                5348
_reflns_number_total             7860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03479_si_002.cif
_cod_data_source_block           mo_dd19152_0m
_cod_original_cell_volume        3083.5(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4038628
_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   0.949
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
S1 S 0.9552(2) 0.4703(3) 0.15487(13) 0.0375(9) Uani 1 1 d . . . . .
S2 S 0.4772(2) 0.2940(3) 0.11498(14) 0.0394(9) Uani 1 1 d . . . . .
S3 S 0.4567(3) 0.3818(5) 0.65427(13) 0.0550(11) Uani 1 1 d . . . . .
S4 S -0.0235(3) 0.2085(5) 0.61535(15) 0.0592(12) Uani 1 1 d . . . . .
F1 F 1.1095(7) 0.3201(16) 0.1267(4) 0.105(4) Uani 1 1 d . . . . .
F2 F 1.1305(6) 0.3845(10) 0.2023(3) 0.066(3) Uani 1 1 d . . . . .
F3 F 1.0266(8) 0.2112(10) 0.1788(6) 0.115(5) Uani 1 1 d . . . . .
F4 F 0.6491(8) 0.1463(13) 0.1156(5) 0.106(4) Uani 1 1 d . . . . .
F5 F 0.6556(9) 0.3038(13) 0.1715(4) 0.112(5) Uani 1 1 d . . . . .
F6 F 0.5670(8) 0.1107(11) 0.1788(4) 0.092(4) Uani 1 1 d . . . . .
F7 F 0.6048(9) 0.223(2) 0.6256(5) 0.136(6) Uani 1 1 d . . . . .
F8 F 0.6324(7) 0.2966(13) 0.6994(4) 0.085(3) Uani 1 1 d . . . . .
F9 F 0.5239(11) 0.1246(15) 0.6812(7) 0.147(7) Uani 1 1 d . . . . .
F10 F 0.1516(12) 0.0642(19) 0.6196(6) 0.135(6) Uani 1 1 d . . . . .
F11 F 0.1507(12) 0.2292(16) 0.6758(5) 0.145(7) Uani 1 1 d . . . . .
F12 F 0.0629(10) 0.0336(14) 0.6820(5) 0.115(5) Uani 1 1 d . . . . .
N1 N 0.9247(6) 0.3339(9) -0.0489(4) 0.027(2) Uani 1 1 d . . . . .
H1A H 0.9224 0.3428 -0.0815 0.032 Uiso 1 1 calc R U . . .
N2 N 0.4237(9) 0.2533(14) 0.4501(4) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.4221 0.2652 0.4176 0.062 Uiso 1 1 calc R U . . .
O1 O 0.3409(5) 0.4543(8) 0.0391(3) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.8701(5) 0.3847(8) 0.1180(3) 0.0265(18) Uani 1 1 d . . . . .
O3 O 0.9973(8) 0.5908(10) 0.1314(4) 0.062(3) Uani 1 1 d . . . . .
O4 O 0.9149(9) 0.4860(17) 0.2013(4) 0.076(3) Uani 1 1 d . . . . .
O5 O 0.5358(5) 0.3845(8) 0.0768(3) 0.0248(18) Uani 1 1 d . . . . .
O6 O 0.4209(8) 0.1748(10) 0.0911(5) 0.070(4) Uani 1 1 d . . . . .
O7 O 0.4302(9) 0.3838(11) 0.1475(4) 0.066(3) Uani 1 1 d . . . . .
O8 O -0.1594(7) 0.3669(12) 0.5401(4) 0.059(3) Uani 1 1 d . . . . .
O9 O 0.3709(7) 0.2986(11) 0.6178(3) 0.047(2) Uani 1 1 d . . . . .
O10 O 0.4979(10) 0.5056(17) 0.6323(5) 0.105(6) Uani 1 1 d . . . . .
O11 O 0.4160(9) 0.3985(17) 0.6999(4) 0.082(4) Uani 1 1 d . . . . .
O12 O 0.0331(8) 0.2975(11) 0.5776(3) 0.049(2) Uani 1 1 d . . . . .
O13 O -0.0760(10) 0.0902(14) 0.5907(5) 0.081(4) Uani 1 1 d . . . . .
O14 O -0.0735(12) 0.2985(16) 0.6468(5) 0.096(4) Uani 1 1 d . . . . .
O15 O 0.3599(9) 0.3150(17) 0.3457(4) 0.082(4) Uani 1 1 d . . . . .
O16 O 0.2439(12) 0.187(3) 0.2999(5) 0.134(8) Uani 1 1 d . . . . .
O17 O 0.8610(8) 0.4021(12) 0.8488(4) 0.060(3) Uani 1 1 d . . . . .
O18 O 0.7468(11) 0.267(3) 0.8010(4) 0.163(10) Uani 1 1 d . . . . .
C1 C 0.9852(7) 0.2359(12) -0.0199(5) 0.029(3) Uani 1 1 d . . . . .
H1 H 1.0318 0.1663 -0.0321 0.035 Uiso 1 1 calc R U . . .
C2 C 0.9698(7) 0.2511(11) 0.0287(5) 0.024(3) Uani 1 1 d . . . . .
H2 H 1.0022 0.1948 0.0560 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8938(7) 0.3710(11) 0.0311(4) 0.020(2) Uani 1 1 d . U . . .
C4 C 0.8674(7) 0.4169(11) -0.0184(4) 0.021(2) Uani 1 1 d . U . . .
C5 C 0.7922(7) 0.5286(11) -0.0307(4) 0.022(2) Uani 1 1 d . . . . .
H5 H 0.7767 0.5632 -0.0640 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7423(7) 0.5852(11) 0.0074(5) 0.026(3) Uani 1 1 d . . . . .
H6 H 0.6897 0.6586 -0.0003 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7654(7) 0.5399(11) 0.0574(4) 0.020(2) Uani 1 1 d . U . . .
C8 C 0.8442(7) 0.4357(10) 0.0680(4) 0.021(3) Uani 1 1 d . . . . .
C9 C 0.7014(7) 0.5979(11) 0.0982(4) 0.022(2) Uani 1 1 d . U . . .
H9 H 0.6935 0.5141 0.1217 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7512(8) 0.7247(11) 0.1289(4) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.7266(10) 0.7460(14) 0.1776(5) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.6821 0.6776 0.1919 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7672(11) 0.8678(17) 0.2053(6) 0.049(4) Uani 1 1 d . . . . .
H12 H 0.7493 0.8815 0.2383 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8304(9) 0.9649(17) 0.1866(6) 0.050(4) Uani 1 1 d . . . . .
H13 H 0.8576 1.0467 0.2062 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8562(10) 0.9459(14) 0.1386(6) 0.047(4) Uani 1 1 d . . . . .
H14 H 0.9006 1.0157 0.1249 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5899(7) 0.6411(11) 0.0750(4) 0.023(2) Uani 1 1 d . . . . .
C15 C 0.8178(8) 0.8262(13) 0.1103(5) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.8375 0.8133 0.0776 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5627(8) 0.7867(12) 0.0621(5) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.6141 0.8627 0.0680 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4638(8) 0.8210(12) 0.0412(5) 0.035(3) Uani 1 1 d . . . . .
H18 H 0.4479 0.9209 0.0325 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3862(8) 0.7169(13) 0.0323(4) 0.030(3) Uani 1 1 d . U . . .
H19 H 0.3175 0.7440 0.0177 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4094(7) 0.5720(11) 0.0449(4) 0.024(3) Uani 1 1 d . . . . .
C21 C 0.5119(8) 0.5402(11) 0.0672(4) 0.021(2) Uani 1 1 d . U . . .
C22 C 0.2304(9) 0.4866(18) 0.0257(7) 0.064(5) Uani 1 1 d . . . . .
H22A H 0.2059 0.5542 0.0504 0.095 Uiso 1 1 calc R U . . .
H22B H 0.1896 0.3947 0.0250 0.095 Uiso 1 1 calc R U . . .
H22C H 0.2206 0.5329 -0.0074 0.095 Uiso 1 1 calc R U . . .
C23 C 1.0621(11) 0.3358(15) 0.1652(6) 0.049(4) Uani 1 1 d . . . . .
C24 C 0.5940(12) 0.2084(18) 0.1470(7) 0.060(4) Uani 1 1 d . . . . .
C25 C 0.4849(11) 0.1501(18) 0.4787(6) 0.053(4) Uani 1 1 d . . . . .
H25 H 0.5297 0.0795 0.4657 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4714(11) 0.1648(18) 0.5280(6) 0.054(4) Uani 1 1 d . . . . .
H26 H 0.5050 0.1092 0.5553 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3948(10) 0.2832(16) 0.5303(5) 0.044(3) Uani 1 1 d . . . . .
C28 C 0.3670(11) 0.3323(17) 0.4804(5) 0.047(4) Uani 1 1 d . . . . .
C29 C 0.2916(10) 0.4413(17) 0.4687(5) 0.046(4) Uani 1 1 d . . . . .
H29 H 0.2748 0.4753 0.4354 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2420(11) 0.4982(16) 0.5074(5) 0.046(4) Uani 1 1 d . . . . .
H30 H 0.1885 0.5705 0.4999 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2666(11) 0.4550(17) 0.5567(5) 0.045(3) Uani 1 1 d . . . . .
C32 C 0.3451(10) 0.3497(16) 0.5668(5) 0.042(3) Uani 1 1 d . . . . .
C33 C 0.2000(11) 0.5126(16) 0.5978(5) 0.046(3) Uani 1 1 d . . . . .
H33 H 0.1940 0.4282 0.6213 0.056 Uiso 1 1 calc R U . . .
C34 C 0.2511(11) 0.639(2) 0.6294(5) 0.051(4) Uani 1 1 d . . . . .
C35 C 0.2228(13) 0.658(2) 0.6773(5) 0.060(4) Uani 1 1 d . . . . .
H35 H 0.1765 0.5902 0.6908 0.072 Uiso 1 1 calc R U . . .
C36 C 0.2649(15) 0.780(3) 0.7052(7) 0.081(6) Uani 1 1 d . . . . .
H36 H 0.2458 0.7946 0.7379 0.098 Uiso 1 1 calc R U . . .
C37 C 0.3325(18) 0.878(3) 0.6867(8) 0.089(6) Uani 1 1 d . . . . .
H37 H 0.3618 0.9576 0.7067 0.106 Uiso 1 1 calc R U . . .
C38 C 0.3569(13) 0.859(2) 0.6392(7) 0.067(5) Uani 1 1 d . . . . .
H38 H 0.4021 0.9285 0.6257 0.080 Uiso 1 1 calc R U . . .
C39 C 0.3176(13) 0.743(2) 0.6105(6) 0.069(5) Uani 1 1 d . . . . .
H39 H 0.3356 0.7328 0.5773 0.082 Uiso 1 1 calc R U . . .
C40 C 0.0874(11) 0.5497(18) 0.5755(5) 0.047(4) Uani 1 1 d . . . . .
C41 C 0.0623(12) 0.6996(17) 0.5630(5) 0.048(4) Uani 1 1 d . . . . .
H41 H 0.1132 0.7760 0.5694 0.057 Uiso 1 1 calc R U . . .
C42 C -0.0394(12) 0.730(2) 0.5412(5) 0.057(4) Uani 1 1 d . . . . .
H42 H -0.0561 0.8285 0.5312 0.068 Uiso 1 1 calc R U . . .
C43 C -0.1145(12) 0.6279(19) 0.5334(5) 0.053(4) Uani 1 1 d . . . . .
H43 H -0.1841 0.6546 0.5199 0.064 Uiso 1 1 calc R U . . .
C44 C -0.0900(12) 0.4830(19) 0.5453(5) 0.051(4) Uani 1 1 d . . . . .
C45 C 0.0098(10) 0.4520(16) 0.5682(5) 0.039(3) Uani 1 1 d . . . . .
C46 C -0.2687(12) 0.403(2) 0.5254(7) 0.080(6) Uani 1 1 d . . . . .
H46A H -0.2737 0.4722 0.4972 0.121 Uiso 1 1 calc R U . . .
H46B H -0.2988 0.4485 0.5536 0.121 Uiso 1 1 calc R U . . .
H46C H -0.3079 0.3126 0.5153 0.121 Uiso 1 1 calc R U . . .
C47 C 0.5588(12) 0.251(2) 0.6663(7) 0.067(5) Uani 1 1 d . . . . .
C48 C 0.0938(17) 0.132(3) 0.6521(9) 0.098(8) Uani 1 1 d . . . . .
C49 C 0.3312(14) 0.247(3) 0.3082(6) 0.077(6) Uani 1 1 d . . . . .
C50 C 0.3965(17) 0.229(4) 0.2644(8) 0.116(9) Uani 1 1 d . . . . .
H50A H 0.4069 0.3253 0.2493 0.174 Uiso 1 1 calc R U . . .
H50B H 0.3591 0.1631 0.2394 0.174 Uiso 1 1 calc R U . . .
H50C H 0.4653 0.1856 0.2765 0.174 Uiso 1 1 calc R U . . .
C51 C 0.186(2) 0.163(8) 0.3398(10) 0.38(6) Uani 1 1 d D . . . .
H51A H 0.2167 0.2187 0.3696 0.462 Uiso 1 1 calc R U . . .
H51B H 0.1858 0.0562 0.3484 0.462 Uiso 1 1 calc R U . . .
C52 C 0.076(3) 0.216(4) 0.3225(10) 0.181(18) Uani 1 1 d D . . . .
H52A H 0.0780 0.3210 0.3142 0.271 Uiso 1 1 calc R U . . .
H52B H 0.0309 0.2007 0.3491 0.271 Uiso 1 1 calc R U . . .
H52C H 0.0476 0.1597 0.2928 0.271 Uiso 1 1 calc R U . . .
C53 C 0.8369(12) 0.343(2) 0.8095(6) 0.058(4) Uani 1 1 d . . . . .
C54 C 0.8959(14) 0.331(3) 0.7676(7) 0.095(7) Uani 1 1 d . . . . .
H54A H 0.8927 0.4248 0.7494 0.142 Uiso 1 1 calc R U . . .
H54B H 0.8658 0.2522 0.7453 0.142 Uiso 1 1 calc R U . . .
H54C H 0.9696 0.3073 0.7793 0.142 Uiso 1 1 calc R U . . .
C55 C 0.681(2) 0.252(6) 0.8394(8) 0.25(3) Uani 1 1 d D . . . .
H55A H 0.7066 0.3175 0.8676 0.294 Uiso 1 1 calc R U . . .
H55B H 0.6845 0.1486 0.8519 0.294 Uiso 1 1 calc R U . . .
C56 C 0.572(2) 0.289(4) 0.8211(9) 0.168(16) Uani 1 1 d D . . . .
H56A H 0.5665 0.3957 0.8153 0.252 Uiso 1 1 calc R U . . .
H56B H 0.5258 0.2600 0.8460 0.252 Uiso 1 1 calc R U . . .
H56C H 0.5513 0.2362 0.7898 0.252 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O3 S1 O4 121.3(8) . . ?
O3 S1 O2 111.6(5) . . ?
O4 S1 O2 108.1(6) . . ?
O3 S1 C23 105.7(7) . . ?
O4 S1 C23 105.9(8) . . ?
O2 S1 C23 102.4(5) . . ?
O7 S2 O6 120.3(7) . . ?
O7 S2 O5 112.5(5) . . ?
O6 S2 O5 110.9(6) . . ?
O7 S2 C24 110.1(8) . . ?
O6 S2 C24 103.8(7) . . ?
O5 S2 C24 96.3(6) . . ?
O11 S3 O10 118.8(10) . . ?
O11 S3 O9 107.5(6) . . ?
O10 S3 O9 112.7(6) . . ?
O11 S3 C47 104.6(8) . . ?
O10 S3 C47 108.0(9) . . ?
O9 S3 C47 103.9(7) . . ?
O14 S4 O13 121.1(9) . . ?
O14 S4 O12 112.2(7) . . ?
O13 S4 O12 108.9(7) . . ?
O14 S4 C48 107.3(12) . . ?
O13 S4 C48 106.5(11) . . ?
O12 S4 C48 98.1(9) . . ?
C1 N1 C4 108.5(10) . . ?
C1 N1 H1A 125.8 . . ?
C4 N1 H1A 125.8 . . ?
C28 N2 C25 109.0(11) . . ?
C28 N2 H2A 125.5 . . ?
C25 N2 H2A 125.5 . . ?
C20 O1 C22 117.4(9) . . ?
C8 O2 S1 120.1(6) . . ?
C21 O5 S2 121.0(6) . . ?
C44 O8 C46 116.6(13) . . ?
C32 O9 S3 120.3(9) . . ?
C45 O12 S4 121.4(8) . . ?
C49 O16 C51 118.4(18) . . ?
C53 O18 C55 119.6(17) . . ?
C2 C1 N1 110.7(10) . . ?
C2 C1 H1 124.6 . . ?
N1 C1 H1 124.6 . . ?
C1 C2 C3 106.8(10) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
C8 C3 C4 118.9(9) . . ?
C8 C3 C2 135.5(11) . . ?
C4 C3 C2 105.5(9) . . ?
N1 C4 C3 108.5(9) . . ?
N1 C4 C5 130.0(11) . . ?
C3 C4 C5 121.5(10) . . ?
C6 C5 C4 117.1(11) . . ?
C6 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
C5 C6 C7 123.0(9) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C7 C6 117.6(10) . . ?
C8 C7 C9 121.3(10) . . ?
C6 C7 C9 121.1(9) . . ?
C3 C8 C7 121.8(11) . . ?
C3 C8 O2 118.1(8) . . ?
C7 C8 O2 120.0(9) . . ?
C10 C9 C7 115.4(8) . . ?
C10 C9 C16 109.9(8) . . ?
C7 C9 C16 109.8(9) . . ?
C10 C9 H9 107.1 . . ?
C7 C9 H9 107.1 . . ?
C16 C9 H9 107.1 . . ?
C15 C10 C11 117.5(11) . . ?
C15 C10 C9 122.8(11) . . ?
C11 C10 C9 119.6(10) . . ?
C10 C11 C12 120.1(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 121.6(14) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.4(13) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.5(13) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C21 C16 C17 116.3(9) . . ?
C21 C16 C9 121.5(9) . . ?
C17 C16 C9 122.2(9) . . ?
C10 C15 C14 120.9(13) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C18 C17 C16 120.8(10) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 122.3(10) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 118.8(10) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
O1 C20 C19 126.4(9) . . ?
O1 C20 C21 115.9(9) . . ?
C19 C20 C21 117.6(10) . . ?
C16 C21 C20 124.1(10) . . ?
C16 C21 O5 119.4(8) . . ?
C20 C21 O5 116.1(9) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 C23 F3 110.6(15) . . ?
F1 C23 F2 108.7(12) . . ?
F3 C23 F2 107.4(13) . . ?
F1 C23 S1 111.7(11) . . ?
F3 C23 S1 110.3(10) . . ?
F2 C23 S1 108.0(10) . . ?
F4 C24 F5 106.2(14) . . ?
F4 C24 F6 109.9(15) . . ?
F5 C24 F6 108.0(14) . . ?
F4 C24 S2 110.7(12) . . ?
F5 C24 S2 112.0(12) . . ?
F6 C24 S2 109.9(11) . . ?
C26 C25 N2 110.3(13) . . ?
C26 C25 H25 124.8 . . ?
N2 C25 H25 124.8 . . ?
C25 C26 C27 105.8(13) . . ?
C25 C26 H26 127.1 . . ?
C27 C26 H26 127.1 . . ?
C32 C27 C28 117.1(13) . . ?
C32 C27 C26 136.2(13) . . ?
C28 C27 C26 106.6(12) . . ?
N2 C28 C29 130.0(13) . . ?
N2 C28 C27 108.1(13) . . ?
C29 C28 C27 121.8(13) . . ?
C30 C29 C28 117.4(12) . . ?
C30 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
C29 C30 C31 123.1(13) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C32 C31 C30 117.5(12) . . ?
C32 C31 C33 122.0(12) . . ?
C30 C31 C33 120.3(12) . . ?
C27 C32 C31 123.0(12) . . ?
C27 C32 O9 117.8(12) . . ?
C31 C32 O9 119.1(11) . . ?
C40 C33 C34 112.1(12) . . ?
C40 C33 C31 111.0(11) . . ?
C34 C33 C31 114.4(11) . . ?
C40 C33 H33 106.2 . . ?
C34 C33 H33 106.2 . . ?
C31 C33 H33 106.2 . . ?
C35 C34 C39 119.3(16) . . ?
C35 C34 C33 117.9(15) . . ?
C39 C34 C33 122.6(12) . . ?
C34 C35 C36 117.8(18) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
C37 C36 C35 122.3(19) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 119(2) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 121(2) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 120.6(16) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C45 C40 C41 117.1(13) . . ?
C45 C40 C33 124.3(14) . . ?
C41 C40 C33 118.5(14) . . ?
C42 C41 C40 117.5(15) . . ?
C42 C41 H41 121.3 . . ?
C40 C41 H41 121.3 . . ?
C43 C42 C41 123.5(16) . . ?
C43 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C42 C43 C44 118.9(14) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
O8 C44 C43 125.4(14) . . ?
O8 C44 C45 116.2(14) . . ?
C43 C44 C45 118.2(15) . . ?
C40 C45 C44 124.5(14) . . ?
C40 C45 O12 119.0(12) . . ?
C44 C45 O12 115.9(13) . . ?
O8 C46 H46A 109.5 . . ?
O8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F8 C47 F9 108.2(15) . . ?
F8 C47 F7 106.2(14) . . ?
F9 C47 F7 106.3(19) . . ?
F8 C47 S3 112.3(14) . . ?
F9 C47 S3 111.9(12) . . ?
F7 C47 S3 111.5(13) . . ?
F11 C48 F12 111(2) . . ?
F11 C48 F10 109(2) . . ?
F12 C48 F10 109(2) . . ?
F11 C48 S4 113.1(18) . . ?
F12 C48 S4 108.0(15) . . ?
F10 C48 S4 107.0(15) . . ?
O15 C49 O16 123.9(18) . . ?
O15 C49 C50 124.3(18) . . ?
O16 C49 C50 111.7(17) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O16 C51 C52 105(3) . . ?
O16 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O16 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 . . ?
O17 C53 O18 120.8(15) . . ?
O17 C53 C54 128.9(16) . . ?
O18 C53 C54 110.2(16) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O18 C55 C56 111(2) . . ?
O18 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
O18 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.398(9) . ?
S1 O4 1.411(11) . ?
S1 O2 1.586(7) . ?
S1 C23 1.824(13) . ?
S2 O7 1.380(10) . ?
S2 O6 1.410(9) . ?
S2 O5 1.569(8) . ?
S2 C24 1.807(17) . ?
S3 O11 1.395(11) . ?
S3 O10 1.397(13) . ?
S3 O9 1.576(10) . ?
S3 C47 1.759(18) . ?
S4 O14 1.381(14) . ?
S4 O13 1.389(12) . ?
S4 O12 1.539(10) . ?
S4 C48 1.833(19) . ?
F1 C23 1.265(18) . ?
F2 C23 1.325(16) . ?
F3 C23 1.284(17) . ?
F4 C24 1.29(2) . ?
F5 C24 1.294(18) . ?
F6 C24 1.303(17) . ?
F7 C47 1.33(2) . ?
F8 C47 1.285(17) . ?
F9 C47 1.31(2) . ?
F10 C48 1.35(3) . ?
F11 C48 1.27(3) . ?
F12 C48 1.29(2) . ?
N1 C1 1.361(14) . ?
N1 C4 1.381(13) . ?
N1 H1A 0.8800 . ?
N2 C28 1.353(17) . ?
N2 C25 1.390(18) . ?
N2 H2A 0.8800 . ?
O1 C20 1.375(12) . ?
O1 C22 1.444(13) . ?
O2 C8 1.427(14) . ?
O5 C21 1.458(12) . ?
O8 C44 1.370(18) . ?
O8 C46 1.442(17) . ?
O9 C32 1.449(15) . ?
O12 C45 1.444(17) . ?
O15 C49 1.20(2) . ?
O16 C49 1.24(2) . ?
O16 C51 1.39(3) . ?
O17 C53 1.194(18) . ?
O18 C53 1.33(2) . ?
O18 C55 1.41(2) . ?
C1 C2 1.350(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.460(14) . ?
C2 H2 0.9500 . ?
C3 C8 1.368(15) . ?
C3 C4 1.398(15) . ?
C4 C5 1.406(14) . ?
C5 C6 1.365(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(14) . ?
C7 C9 1.532(14) . ?
C9 C10 1.512(14) . ?
C9 C16 1.537(14) . ?
C9 H9 1.0000 . ?
C10 C15 1.382(16) . ?
C10 C11 1.395(18) . ?
C11 C12 1.396(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.33(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(18) . ?
C14 H14 0.9500 . ?
C16 C21 1.348(15) . ?
C16 C17 1.396(15) . ?
C15 H15 0.9500 . ?
C17 C18 1.355(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 C26 1.37(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.46(2) . ?
C26 H26 0.9500 . ?
C27 C32 1.368(18) . ?
C27 C28 1.422(18) . ?
C28 C29 1.39(2) . ?
C29 C30 1.377(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(19) . ?
C31 C33 1.559(18) . ?
C33 C40 1.527(19) . ?
C33 C34 1.53(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.39(2) . ?
C34 C39 1.40(2) . ?
C35 C36 1.41(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.37(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.36(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.37(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.324(19) . ?
C40 C41 1.43(2) . ?
C41 C42 1.39(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.33(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.38(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.38(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 C50 1.53(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.51(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.43(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.46(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C56 H56A F6 0.98 2.60 3.41(3) 139.9 2_656
C52 H52A F12 0.98 2.64 3.37(3) 131.6 2_556
C26 H26 F7 0.95 2.39 3.006(18) 122.4 .
C2 H2 F1 0.95 2.49 3.075(16) 120.0 .
N2 H2A O15 0.88 2.06 2.891(16) 157.8 .
N1 H1A O17 0.88 2.02 2.851(15) 156.5 1_554
C56 H56A F6 0.98 2.60 3.41(3) 139.9 2_656
C26 H26 F7 0.95 2.39 3.006(18) 122.4 .
C2 H2 F1 0.95 2.49 3.075(16) 120.0 .
N2 H2A O15 0.88 2.06 2.891(16) 157.8 .
N1 H1A O17 0.88 2.02 2.851(15) 156.5 1_554
C56 H56A F6 0.98 2.60 3.41(3) 139.9 2_656
C26 H26 F7 0.95 2.39 3.006(18) 122.4 .
C2 H2 F1 0.95 2.49 3.075(16) 120.0 .
N2 H2A O15 0.88 2.06 2.891(16) 157.8 .
N1 H1A O17 0.88 2.02 2.851(15) 156.5 1_554
C56 H56A F6 0.98 2.60 3.41(3) 139.9 2_656
C26 H26 F7 0.95 2.39 3.006(18) 122.4 .
C2 H2 F1 0.95 2.49 3.075(16) 120.0 .
N2 H2A O15 0.88 2.06 2.891(16) 157.8 .
N1 H1A O17 0.88 2.02 2.851(15) 156.5 1_554
C26 H26 F7 0.95 2.39 3.006(18) 122.4 .
C2 H2 F1 0.95 2.49 3.075(16) 120.0 .
C2 H2 F1 0.95 2.49 3.075(16) 120.0 .
C26 H26 F7 0.95 2.39 3.006(18) 122.4 .
C56 H56A F6 0.98 2.60 3.41(3) 139.9 2_656
C2 H2 F1 0.95 2.49 3.075(16) 120.0 .
C26 H26 F7 0.95 2.39 3.006(18) 122.4 .
C56 H56A F6 0.98 2.60 3.41(3) 139.9 2_656
N1 H1A O17 0.88 2.02 2.851(15) 156.5 1_554
N2 H2A O15 0.88 2.06 2.891(16) 157.8 .
C2 H2 F1 0.95 2.49 3.075(16) 120.0 .
C26 H26 F7 0.95 2.39 3.006(18) 122.4 .
C56 H56A F6 0.98 2.60 3.41(3) 139.9 2_656
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
O3 S1 O2 C8 -1.1(9) . . . . ?
O4 S1 O2 C8 134.7(9) . . . . ?
C23 S1 O2 C8 -113.7(9) . . . . ?
O7 S2 O5 C21 -18.8(10) . . . . ?
O6 S2 O5 C21 119.1(8) . . . . ?
C24 S2 O5 C21 -133.5(9) . . . . ?
O11 S3 O9 C32 134.8(10) . . . . ?
O10 S3 O9 C32 2.0(13) . . . . ?
C47 S3 O9 C32 -114.7(11) . . . . ?
O14 S4 O12 C45 -16.0(12) . . . . ?
O13 S4 O12 C45 120.9(11) . . . . ?
C48 S4 O12 C45 -128.5(13) . . . . ?
C4 N1 C1 C2 0.1(11) . . . . ?
N1 C1 C2 C3 -0.8(11) . . . . ?
C1 C2 C3 C8 177.6(10) . . . . ?
C1 C2 C3 C4 1.3(10) . . . . ?
C1 N1 C4 C3 0.8(11) . . . . ?
C1 N1 C4 C5 -178.0(9) . . . . ?
C8 C3 C4 N1 -178.3(8) . . . . ?
C2 C3 C4 N1 -1.2(10) . . . . ?
C8 C3 C4 C5 0.6(14) . . . . ?
C2 C3 C4 C5 177.7(8) . . . . ?
N1 C4 C5 C6 175.6(9) . . . . ?
C3 C4 C5 C6 -3.1(14) . . . . ?
C4 C5 C6 C7 1.9(14) . . . . ?
C5 C6 C7 C8 1.6(14) . . . . ?
C5 C6 C7 C9 -175.2(9) . . . . ?
C4 C3 C8 C7 3.2(13) . . . . ?
C2 C3 C8 C7 -172.8(10) . . . . ?
C4 C3 C8 O2 178.4(8) . . . . ?
C2 C3 C8 O2 2.4(15) . . . . ?
C6 C7 C8 C3 -4.3(13) . . . . ?
C9 C7 C8 C3 172.6(9) . . . . ?
C6 C7 C8 O2 -179.4(8) . . . . ?
C9 C7 C8 O2 -2.5(13) . . . . ?
S1 O2 C8 C3 96.6(9) . . . . ?
S1 O2 C8 C7 -88.1(9) . . . . ?
C8 C7 C9 C10 85.0(12) . . . . ?
C6 C7 C9 C10 -98.2(11) . . . . ?
C8 C7 C9 C16 -150.2(9) . . . . ?
C6 C7 C9 C16 26.6(13) . . . . ?
C7 C9 C10 C15 29.2(14) . . . . ?
C16 C9 C10 C15 -95.6(12) . . . . ?
C7 C9 C10 C11 -153.5(10) . . . . ?
C16 C9 C10 C11 81.7(12) . . . . ?
C15 C10 C11 C12 1.2(17) . . . . ?
C9 C10 C11 C12 -176.3(10) . . . . ?
C10 C11 C12 C13 -0.6(19) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 -0.8(19) . . . . ?
C10 C9 C16 C21 -147.7(11) . . . . ?
C7 C9 C16 C21 84.4(13) . . . . ?
C10 C9 C16 C17 30.5(15) . . . . ?
C7 C9 C16 C17 -97.4(12) . . . . ?
C11 C10 C15 C14 -1.6(17) . . . . ?
C9 C10 C15 C14 175.8(11) . . . . ?
C13 C14 C15 C10 1.4(19) . . . . ?
C21 C16 C17 C18 -2.3(18) . . . . ?
C9 C16 C17 C18 179.4(11) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 C20 -0.1(19) . . . . ?
C22 O1 C20 C19 -10.0(19) . . . . ?
C22 O1 C20 C21 168.1(12) . . . . ?
C18 C19 C20 O1 179.1(11) . . . . ?
C18 C19 C20 C21 1.1(17) . . . . ?
C17 C16 C21 C20 3.5(18) . . . . ?
C9 C16 C21 C20 -178.2(10) . . . . ?
C17 C16 C21 O5 176.2(10) . . . . ?
C9 C16 C21 O5 -5.5(16) . . . . ?
O1 C20 C21 C16 178.8(11) . . . . ?
C19 C20 C21 C16 -3.0(18) . . . . ?
O1 C20 C21 O5 5.9(14) . . . . ?
C19 C20 C21 O5 -175.9(10) . . . . ?
S2 O5 C21 C16 122.0(10) . . . . ?
S2 O5 C21 C20 -64.7(12) . . . . ?
O3 S1 C23 F1 -45.6(12) . . . . ?
O4 S1 C23 F1 -175.4(11) . . . . ?
O2 S1 C23 F1 71.4(11) . . . . ?
O3 S1 C23 F3 -169.0(12) . . . . ?
O4 S1 C23 F3 61.2(14) . . . . ?
O2 S1 C23 F3 -52.0(14) . . . . ?
O3 S1 C23 F2 73.9(12) . . . . ?
O4 S1 C23 F2 -56.0(13) . . . . ?
O2 S1 C23 F2 -169.2(10) . . . . ?
O7 S2 C24 F4 -168.3(10) . . . . ?
O6 S2 C24 F4 61.8(12) . . . . ?
O5 S2 C24 F4 -51.6(11) . . . . ?
O7 S2 C24 F5 -49.9(14) . . . . ?
O6 S2 C24 F5 -179.8(13) . . . . ?
O5 S2 C24 F5 66.9(13) . . . . ?
O7 S2 C24 F6 70.1(13) . . . . ?
O6 S2 C24 F6 -59.8(14) . . . . ?
O5 S2 C24 F6 -173.1(12) . . . . ?
C28 N2 C25 C26 -2.2(17) . . . . ?
N2 C25 C26 C27 1.3(17) . . . . ?
C25 C26 C27 C32 177.8(16) . . . . ?
C25 C26 C27 C28 0.1(16) . . . . ?
C25 N2 C28 C29 -176.3(14) . . . . ?
C25 N2 C28 C27 2.2(16) . . . . ?
C32 C27 C28 N2 -179.6(12) . . . . ?
C26 C27 C28 N2 -1.4(15) . . . . ?
C32 C27 C28 C29 -1(2) . . . . ?
C26 C27 C28 C29 177.3(13) . . . . ?
N2 C28 C29 C30 176.7(14) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C29 C30 C31 C33 -174.1(13) . . . . ?
C28 C27 C32 C31 3(2) . . . . ?
C26 C27 C32 C31 -174.1(15) . . . . ?
C28 C27 C32 O9 178.7(12) . . . . ?
C26 C27 C32 O9 1(2) . . . . ?
C30 C31 C32 C27 -3(2) . . . . ?
C33 C31 C32 C27 171.1(13) . . . . ?
C30 C31 C32 O9 -178.3(12) . . . . ?
C33 C31 C32 O9 -4(2) . . . . ?
S3 O9 C32 C27 95.9(14) . . . . ?
S3 O9 C32 C31 -88.7(14) . . . . ?
C32 C31 C33 C40 -146.8(14) . . . . ?
C30 C31 C33 C40 27.1(19) . . . . ?
C32 C31 C33 C34 85.2(17) . . . . ?
C30 C31 C33 C34 -100.9(15) . . . . ?
C40 C33 C34 C35 78.0(16) . . . . ?
C31 C33 C34 C35 -154.5(13) . . . . ?
C40 C33 C34 C39 -96.5(16) . . . . ?
C31 C33 C34 C39 31.0(19) . . . . ?
C39 C34 C35 C36 -1(2) . . . . ?
C33 C34 C35 C36 -176.2(13) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C38 2(3) . . . . ?
C36 C37 C38 C39 -2(3) . . . . ?
C37 C38 C39 C34 0(3) . . . . ?
C35 C34 C39 C38 2(2) . . . . ?
C33 C34 C39 C38 176.3(14) . . . . ?
C34 C33 C40 C45 -146.2(14) . . . . ?
C31 C33 C40 C45 84.5(16) . . . . ?
C34 C33 C40 C41 31.9(17) . . . . ?
C31 C33 C40 C41 -97.4(15) . . . . ?
C45 C40 C41 C42 -4.1(19) . . . . ?
C33 C40 C41 C42 177.7(11) . . . . ?
C40 C41 C42 C43 3(2) . . . . ?
C41 C42 C43 C44 -3(2) . . . . ?
C46 O8 C44 C43 -6(2) . . . . ?
C46 O8 C44 C45 168.2(13) . . . . ?
C42 C43 C44 O8 178.9(13) . . . . ?
C42 C43 C44 C45 5(2) . . . . ?
C41 C40 C45 C44 6(2) . . . . ?
C33 C40 C45 C44 -175.7(12) . . . . ?
C41 C40 C45 O12 176.4(11) . . . . ?
C33 C40 C45 O12 -5.5(19) . . . . ?
O8 C44 C45 C40 178.7(12) . . . . ?
C43 C44 C45 C40 -7(2) . . . . ?
O8 C44 C45 O12 8.2(17) . . . . ?
C43 C44 C45 O12 -177.1(12) . . . . ?
S4 O12 C45 C40 122.1(12) . . . . ?
S4 O12 C45 C44 -66.8(14) . . . . ?
O11 S3 C47 F8 -61.6(16) . . . . ?
O10 S3 C47 F8 65.9(15) . . . . ?
O9 S3 C47 F8 -174.1(12) . . . . ?
O11 S3 C47 F9 60.4(16) . . . . ?
O10 S3 C47 F9 -172.1(14) . . . . ?
O9 S3 C47 F9 -52.2(16) . . . . ?
O11 S3 C47 F7 179.3(14) . . . . ?
O10 S3 C47 F7 -53.2(16) . . . . ?
O9 S3 C47 F7 66.7(15) . . . . ?
O14 S4 C48 F11 -51(2) . . . . ?
O13 S4 C48 F11 178.4(19) . . . . ?
O12 S4 C48 F11 66(2) . . . . ?
O14 S4 C48 F12 73(2) . . . . ?
O13 S4 C48 F12 -58(2) . . . . ?
O12 S4 C48 F12 -170.5(18) . . . . ?
O14 S4 C48 F10 -170.0(14) . . . . ?
O13 S4 C48 F10 59.0(17) . . . . ?
O12 S4 C48 F10 -53.6(16) . . . . ?
C51 O16 C49 O15 -17(5) . . . . ?
C51 O16 C49 C50 165(4) . . . . ?
C49 O16 C51 C52 133(3) . . . . ?
C55 O18 C53 O17 -2(4) . . . . ?
C55 O18 C53 C54 174(3) . . . . ?
C53 O18 C55 C56 131(3) . . . . ?
