#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:58:29 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305341 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251703.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_7251703
loop_
_publ_author_name
'Fang, Yicheng'
'Wei, Huiqi'
'Li, Caixia'
'Liu, Gen'
'Wang, Fan'
'Wu, Lamei'
'Huang, Zhengxi'
'Chen, Xi'
'Zhang, Zhan'
_publ_section_title
;
 Guest-induced diverse self-assemblies of an oligopyrrole
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2023
_journal_page_last               2028
_journal_paper_doi               10.1039/D5CE01204J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C43 H55 F3 N6 O11 S'
_chemical_formula_weight         920.99
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                95.950(4)
_cell_angle_beta                 92.330(4)
_cell_angle_gamma                102.751(4)
_cell_formula_units_Z            4
_cell_length_a                   17.5583(16)
_cell_length_b                   17.8234(16)
_cell_length_c                   20.4700(17)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.09
_cell_measurement_theta_min      3.03
_cell_volume                     6201.1(10)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            81732
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        42.485
_diffrn_reflns_theta_max         42.485
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.233
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   2.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         12959
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      2.850
_refine_ls_R_factor_all          0.3666
_refine_ls_R_factor_gt           0.3156
_refine_ls_shift/su_max          0.459
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6573
_refine_ls_wR_factor_ref         0.6913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7507
_reflns_number_total             12959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01204j2.cif
_cod_data_source_block           240624d_0m
_cod_depositor_comments
'Adding full bibliography for 7251702--7251707.cif.'
_cod_database_code               7251703
_shelx_shelxl_version_number     2019/3
_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   0.930
_shelx_estimated_absorpt_t_max   0.941
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
S1 S 0.7173(3) 0.1065(3) 0.3311(2) 0.1132(19) Uani 1 1 d . . . . .
S2 S 0.5996(4) 0.0582(4) 0.7973(3) 0.169(3) Uiso 1 1 d D . . . .
O1 O 0.5910(6) 0.2605(7) 0.6306(5) 0.118(3) Uiso 1 1 d . . . . .
O4 O 0.4652(6) 0.5664(7) 0.5561(6) 0.125(4) Uiso 1 1 d . . . . .
O6 O 0.6137(5) 0.1393(5) 0.7809(5) 0.111(3) Uiso 1 1 d D . . . .
N1 N 0.4802(6) 0.2218(6) 0.5127(6) 0.088(3) Uiso 1 1 d . . . . .
H1 H 0.515442 0.226124 0.545538 0.106 Uiso 1 1 calc R U . . .
O8 O 0.6430(6) 0.1286(7) 0.3424(5) 0.124(4) Uani 1 1 d . . . . .
N4 N 0.5693(6) 0.1174(6) 0.5052(5) 0.083(3) Uiso 1 1 d . . . . .
N6 N 0.6884(7) 0.1515(7) 0.6006(6) 0.097(4) Uiso 1 1 d . . . . .
H6 H 0.659725 0.186160 0.599811 0.117 Uiso 1 1 calc R U . . .
N8 N 0.6796(7) 0.2063(7) 1.0236(6) 0.095(4) Uiso 1 1 d . . . . .
F1 F 0.6387(6) -0.0347(6) 0.8680(5) 0.149(4) Uiso 1 1 d . . . . .
O10 O 0.6319(6) 0.3936(7) 0.6365(6) 0.128(4) Uiso 1 1 d . . . . .
O12 O 0.7484(6) 0.1205(6) 0.2704(5) 0.114(4) Uani 1 1 d . . . . .
N10 N 0.5697(7) 0.2765(8) 0.7659(7) 0.112(4) Uiso 1 1 d . . . . .
H10 H 0.566555 0.228041 0.749993 0.135 Uiso 1 1 calc R U . . .
F14 F 0.7643(6) 0.1701(7) 0.4520(6) 0.157(4) Uani 1 1 d . . . . .
O16 O 0.8085(7) 0.4037(8) 0.8704(7) 0.142(4) Uiso 1 1 d . . . . .
O18 O 0.4043(7) 0.5672(7) 0.6540(6) 0.133(4) Uiso 1 1 d . . . . .
F20 F 0.8598(7) 0.1618(9) 0.3838(7) 0.189(7) Uani 1 1 d . . . . .
N22 N 0.4364(7) 0.4055(7) 0.5487(7) 0.106(4) Uiso 1 1 d . . . . .
H22 H 0.447993 0.422762 0.510709 0.127 Uiso 1 1 calc R U . . .
O24 O 0.7182(7) 0.0311(8) 0.3517(6) 0.132(4) Uani 1 1 d . . . . .
O25 O 0.5662(6) -0.0045(6) 0.7428(5) 0.127(4) Uiso 1 1 d D . . . .
O13 O 0.7536(7) 0.2793(7) 0.8869(6) 0.136(4) Uiso 1 1 d . . . . .
N11 N 0.8339(8) 0.2517(8) 1.0060(7) 0.118(4) Uiso 1 1 d . . . . .
H11 H 0.803081 0.255603 0.972085 0.142 Uiso 1 1 calc R U . . .
F3 F 0.6881(7) 0.0865(8) 0.9021(6) 0.178(4) Uiso 1 1 d D . . . .
F7 F 0.7882(6) 0.2459(7) 0.3760(6) 0.160(4) Uani 1 1 d . . . . .
O15 O 1.0579(7) 0.5302(8) 0.9351(7) 0.137(4) Uiso 1 1 d . . . . .
O2 O 1.1382(12) 0.1376(9) 0.7205(11) 0.247(11) Uani 1 1 d . . . . .
C1 C 0.2930(14) 0.4082(15) 0.7184(13) 0.186(9) Uiso 1 1 d . . . . .
H1A H 0.273817 0.422668 0.676997 0.280 Uiso 1 1 calc R U . . .
H1B H 0.276928 0.439145 0.755524 0.280 Uiso 1 1 calc R U . . .
H1C H 0.271039 0.353095 0.721029 0.280 Uiso 1 1 calc R U . . .
N3 N 0.5498(6) -0.0015(6) 0.4077(5) 0.075(3) Uiso 1 1 d . . . . .
N7 N 0.6166(6) 0.1370(6) 1.1265(6) 0.089(3) Uiso 1 1 d . . . . .
N2 N 0.7613(7) 0.2329(8) 0.7528(7) 0.116(4) Uiso 1 1 d . . . . .
H2 H 0.737470 0.194964 0.774154 0.140 Uiso 1 1 calc R U . . .
N9 N 0.5906(7) 0.2429(7) 0.9257(6) 0.107(4) Uiso 1 1 d . . . . .
H9 H 0.641179 0.262570 0.925912 0.129 Uiso 1 1 calc R U . . .
O17 O 1.0292(7) -0.0188(8) 0.7821(7) 0.156(5) Uani 1 1 d . . . . .
N5 N 0.9846(7) 0.3803(7) 0.9570(6) 0.118(4) Uiso 1 1 d G . . . .
H5 H 0.975244 0.416960 0.985666 0.142 Uiso 1 1 calc R U . . .
C74 C 0.9592(8) 0.2993(8) 0.9595(7) 0.143(7) Uiso 1 1 d G . . . .
C4 C 0.9868(12) 0.2606(7) 0.9043(10) 0.230(12) Uiso 1 1 d DG . . . .
C21 C 1.0292(11) 0.3176(11) 0.8677(7) 0.209(11) Uiso 1 1 d DG . . . .
C35 C 1.0279(8) 0.3916(8) 0.9003(7) 0.123(6) Uiso 1 1 d G . . . .
O9 O 1.1037(8) 0.4804(8) 0.8423(7) 0.148(4) Uiso 1 1 d . . . . .
O19 O 0.7893(11) -0.0084(11) 1.0952(10) 0.215(7) Uiso 1 1 d . . . . .
O5 O 0.881(6) -0.045(7) 1.030(5) 0.76(6) Uiso 1 1 d . . . . .
C6 C 0.6050(7) 0.0057(7) 0.4562(6) 0.078(4) Uiso 1 1 d . . . . .
H6A H 0.636990 -0.030888 0.456366 0.094 Uiso 1 1 calc R U . . .
C8 C 0.5699(9) 0.1455(8) 1.0801(7) 0.096(5) Uiso 1 1 d . . . . .
H8 H 0.515107 0.126923 1.081860 0.116 Uiso 1 1 calc R U . . .
C10 C 0.5497(9) 0.1941(9) 0.9729(8) 0.100(5) Uiso 1 1 d . . . . .
C12 C 0.5092(8) 0.0482(8) 0.4060(7) 0.088(4) Uiso 1 1 d . . . . .
H12 H 0.471456 0.042938 0.370303 0.105 Uiso 1 1 calc R U . . .
C14 C 0.3890(9) 0.2474(9) 0.4481(8) 0.105(5) Uiso 1 1 d . . . . .
O21 O 0.265(2) 0.430(2) 0.926(2) 0.381(17) Uiso 1 1 d . . . . .
O11 O 0.8057(14) -0.247(4) 1.0548(17) 0.51(4) Uani 1 1 d . . . . .
O23 O 0.4701(15) 0.2889(16) 0.1513(14) 0.285(10) Uiso 1 1 d . . . . .
C16 C 0.6012(9) 0.1838(9) 1.0241(8) 0.098(5) Uiso 1 1 d . . . . .
C18 C 0.6156(7) 0.0657(8) 0.5057(7) 0.078(4) Uiso 1 1 d . . . . .
C20 C 0.9144(10) 0.2720(10) 1.0107(9) 0.115(5) Uiso 1 1 d . . . . .
C22 C 0.8088(10) 0.2223(10) 1.0685(9) 0.114(5) Uiso 1 1 d . . . . .
C24 C 0.7486(10) -0.0351(10) 0.5442(9) 0.123(6) Uiso 1 1 d . . . . .
H24A H 0.769878 -0.062010 0.578111 0.148 Uiso 1 1 calc R U . . .
H24B H 0.698938 -0.069226 0.524463 0.148 Uiso 1 1 calc R U . . .
C26 C 0.7740(11) 0.2254(11) 0.6873(10) 0.130(6) Uiso 1 1 d . . . . .
C28 C 0.4709(10) 0.1768(10) 0.9551(9) 0.116(5) Uiso 1 1 d . . . . .
C30 C 0.4355(9) 0.1699(10) 0.2969(8) 0.116(5) Uiso 1 1 d . . . . .
H30A H 0.407289 0.188833 0.262094 0.173 Uiso 1 1 calc R U . . .
H30B H 0.457091 0.126970 0.277865 0.173 Uiso 1 1 calc R U . . .
H30C H 0.478139 0.211976 0.317389 0.173 Uiso 1 1 calc R U . . .
C32 C 0.5329(9) 0.2513(9) 0.8810(8) 0.101(5) Uiso 1 1 d . . . . .
C34 C 0.4069(8) 0.3266(9) 0.6250(8) 0.096(4) Uiso 1 1 d . . . . .
C36 C 0.7317(8) 0.0421(9) 0.5775(8) 0.102(5) Uiso 1 1 d . . . . .
C38 C 0.4041(11) 0.0440(11) 0.9733(10) 0.143(7) Uiso 1 1 d . . . . .
H38A H 0.405019 0.028490 0.926032 0.214 Uiso 1 1 calc R U . . .
H38B H 0.356295 0.014419 0.989772 0.214 Uiso 1 1 calc R U . . .
H38C H 0.449904 0.033712 0.996556 0.214 Uiso 1 1 calc R U . . .
C40 C 0.4271(8) 0.3287(9) 0.5604(7) 0.090(4) Uiso 1 1 d . . . . .
C42 C 0.4056(9) 0.1284(9) 0.9847(8) 0.108(5) Uiso 1 1 d . . . . .
H42A H 0.355770 0.137282 0.966210 0.130 Uiso 1 1 calc R U . . .
H42B H 0.409278 0.144560 1.032705 0.130 Uiso 1 1 calc R U . . .
C44 C 0.4250(9) 0.4507(10) 0.6039(8) 0.105(5) Uiso 1 1 d . . . . .
C46 C 0.7850(11) 0.3277(12) 0.8475(10) 0.129(6) Uiso 1 1 d . . . . .
C48 C 0.7508(9) 0.1576(10) 0.6433(8) 0.102(5) Uiso 1 1 d . . . . .
C50 C 0.4067(9) 0.3968(10) 0.6511(8) 0.110(5) Uiso 1 1 d . . . . .
C52 C 0.7259(8) 0.1960(8) 1.0711(7) 0.086(4) Uiso 1 1 d . . . . .
C54 C 0.5378(8) -0.0708(8) 0.3594(7) 0.089(4) Uiso 1 1 d . . . . .
H54A H 0.579983 -0.064377 0.329084 0.134 Uiso 1 1 calc R U . . .
H54B H 0.487393 -0.077828 0.334524 0.134 Uiso 1 1 calc R U . . .
H54C H 0.538128 -0.116263 0.382404 0.134 Uiso 1 1 calc R U . . .
C56 C 0.4320(9) 0.5298(10) 0.5992(9) 0.108(5) Uiso 1 1 d . . . . .
C58 C 0.5832(9) 0.1047(10) 1.1875(8) 0.114(5) Uiso 1 1 d . . . . .
H58A H 0.606756 0.139947 1.226625 0.170 Uiso 1 1 calc R U . . .
H58B H 0.594854 0.053828 1.190328 0.170 Uiso 1 1 calc R U . . .
H58C H 0.526378 0.099540 1.185058 0.170 Uiso 1 1 calc R U . . .
C60 C 0.4322(8) 0.2697(8) 0.5079(7) 0.088(4) Uiso 1 1 d . . . . .
C62 C 0.5175(8) 0.1118(8) 0.4554(7) 0.086(4) Uiso 1 1 d . . . . .
C64 C 0.3787(9) 0.1416(9) 0.3493(7) 0.103(5) Uiso 1 1 d . . . . .
H64A H 0.326967 0.152480 0.338710 0.124 Uiso 1 1 calc R U . . .
H64B H 0.371827 0.085012 0.349445 0.124 Uiso 1 1 calc R U . . .
C66 C 0.6945(8) 0.1634(8) 1.1271(7) 0.089(4) Uiso 1 1 d . . . . .
H66 H 0.727599 0.160341 1.164153 0.106 Uiso 1 1 calc R U . . .
C70 C 0.8400(15) 0.4509(15) 0.7352(12) 0.174(8) Uiso 1 1 d . . . . .
H70 H 0.809837 0.487641 0.727164 0.209 Uiso 1 1 calc R U . . .
C72 C 0.4022(13) 0.6509(13) 0.6470(11) 0.171(8) Uiso 1 1 d . . . . .
H72A H 0.365776 0.652453 0.609884 0.256 Uiso 1 1 calc R U . . .
H72B H 0.454656 0.679844 0.639220 0.256 Uiso 1 1 calc R U . . .
H72C H 0.384734 0.674297 0.687545 0.256 Uiso 1 1 calc R U . . .
C76 C 0.7884(18) 0.1723(13) 0.3871(10) 0.142(8) Uani 1 1 d . . . . .
C78 C 0.3638(12) 0.1366(13) 0.8060(11) 0.159(7) Uiso 1 1 d . . . . .
H78A H 0.333871 0.145708 0.767339 0.239 Uiso 1 1 calc R U . . .
H78B H 0.331247 0.096650 0.828738 0.239 Uiso 1 1 calc R U . . .
H78C H 0.410454 0.119221 0.792037 0.239 Uiso 1 1 calc R U . . .
C80 C 0.5676(12) 0.3784(14) 0.8306(12) 0.156(7) Uiso 1 1 d D . . . .
C82 C 1.1330(16) 0.5598(16) 0.8249(14) 0.190(9) Uiso 1 1 d . . . . .
H82A H 1.177710 0.587556 0.855650 0.228 Uiso 1 1 calc R U . . .
H82B H 1.091157 0.588950 0.827979 0.228 Uiso 1 1 calc R U . . .
C84 C 0.7954(11) 0.4263(11) 0.9371(10) 0.138(6) Uiso 1 1 d . . . . .
H84A H 0.823791 0.400773 0.967634 0.166 Uiso 1 1 calc R U . . .
H84B H 0.738889 0.412904 0.944658 0.166 Uiso 1 1 calc R U . . .
F2 F 0.7215(12) 0.0395(12) 0.8047(10) 0.265(8) Uiso 1 1 d D . . . .
C86 C 0.8842(12) 0.1894(12) 1.1719(10) 0.145(7) Uiso 1 1 d . . . . .
H86A H 0.842810 0.142480 1.175298 0.174 Uiso 1 1 calc R U . . .
H86B H 0.935777 0.175956 1.176164 0.174 Uiso 1 1 calc R U . . .
C43 C 0.6793(12) 0.4697(12) 0.5522(11) 0.158(7) Uiso 1 1 d . . . . .
H43A H 0.675987 0.471545 0.504526 0.237 Uiso 1 1 calc R U . . .
H43B H 0.734141 0.486381 0.569153 0.237 Uiso 1 1 calc R U . . .
H43C H 0.648920 0.504144 0.573461 0.237 Uiso 1 1 calc R U . . .
C11 C 0.9376(12) 0.2508(12) 1.0703(11) 0.142(7) Uiso 1 1 d . . . . .
C45 C 0.4655(10) 0.2160(10) 0.8967(9) 0.118(5) Uiso 1 1 d . . . . .
C47 C 0.3126(11) 0.1977(12) 0.6240(10) 0.144(7) Uiso 1 1 d . . . . .
H47A H 0.322181 0.185305 0.577790 0.217 Uiso 1 1 calc R U . . .
H47B H 0.268922 0.223788 0.626621 0.217 Uiso 1 1 calc R U . . .
H47C H 0.299475 0.149898 0.644958 0.217 Uiso 1 1 calc R U . . .
C3 C 0.8049(11) -0.0213(11) 0.4924(10) 0.137(6) Uiso 1 1 d . . . . .
H3A H 0.784739 -0.056747 0.452572 0.206 Uiso 1 1 calc R U . . .
H3B H 0.855313 -0.030338 0.507980 0.206 Uiso 1 1 calc R U . . .
H3C H 0.812067 0.032307 0.482379 0.206 Uiso 1 1 calc R U . . .
C49 C 0.8148(12) 0.3546(13) 0.7317(11) 0.147(7) Uiso 1 1 d . . . . .
C25 C 0.8074(10) 0.3067(11) 0.6707(10) 0.130(6) Uiso 1 1 d . . . . .
C51 C 0.3231(10) 0.2872(10) 0.4279(9) 0.124(6) Uiso 1 1 d . . . . .
H51A H 0.273990 0.247227 0.417272 0.148 Uiso 1 1 calc R U . . .
H51B H 0.314481 0.322948 0.465837 0.148 Uiso 1 1 calc R U . . .
C13 C 0.3773(12) 0.4223(13) 0.7210(11) 0.154(7) Uiso 1 1 d . . . . .
H13A H 0.395624 0.392891 0.754535 0.185 Uiso 1 1 calc R U . . .
H13B H 0.399950 0.478067 0.734146 0.185 Uiso 1 1 calc R U . . .
C53 C 0.8442(13) 0.0681(14) 0.6723(12) 0.171(8) Uiso 1 1 d . . . . .
H53A H 0.836615 0.073306 0.720067 0.205 Uiso 1 1 calc R U . . .
H53B H 0.844841 0.013456 0.658044 0.205 Uiso 1 1 calc R U . . .
O27 O 1.143(2) 0.036(2) 0.7168(18) 0.345(14) Uiso 1 1 d . . . . .
C55 C 0.8787(12) 0.2514(13) 1.2233(11) 0.158(7) Uiso 1 1 d . . . . .
H55A H 0.915458 0.299335 1.215903 0.237 Uiso 1 1 calc R U . . .
H55B H 0.891837 0.236708 1.266502 0.237 Uiso 1 1 calc R U . . .
H55C H 0.825334 0.259547 1.221951 0.237 Uiso 1 1 calc R U . . .
C7 C 0.9121(19) 0.1140(19) 0.6607(16) 0.230(12) Uiso 1 1 d . . . . .
H7A H 0.918777 0.109641 0.613221 0.344 Uiso 1 1 calc R U . . .
H7B H 0.955132 0.098395 0.683538 0.344 Uiso 1 1 calc R U . . .
H7C H 0.912117 0.167811 0.676647 0.344 Uiso 1 1 calc R U . . .
C57 C 0.9162(17) 0.4602(16) 0.7528(14) 0.203(10) Uiso 1 1 d . . . . .
H57A H 0.940776 0.432397 0.718899 0.305 Uiso 1 1 calc R U . . .
H57B H 0.921798 0.439449 0.794803 0.305 Uiso 1 1 calc R U . . .
H57C H 0.941646 0.515384 0.757577 0.305 Uiso 1 1 calc R U . . .
C29 C 0.8272(14) 0.5144(14) 0.9464(13) 0.185(9) Uiso 1 1 d . . . . .
H29A H 0.869636 0.528199 0.917150 0.278 Uiso 1 1 calc R U . . .
H29B H 0.847261 0.531027 0.992236 0.278 Uiso 1 1 calc R U . . .
H29C H 0.785138 0.540084 0.935872 0.278 Uiso 1 1 calc R U . . .
C59 C 0.6584(11) 0.0380(10) 0.8451(8) 0.149(7) Uiso 1 1 d D . . . .
C15 C 1.0879(14) 0.3039(16) 0.8136(12) 0.190(9) Uiso 1 1 d D . . . .
C61 C 0.5846(16) 0.4879(14) 0.7578(17) 0.232(12) Uiso 1 1 d D . . . .
H61A H 0.562459 0.488013 0.712600 0.279 Uiso 1 1 calc R U . . .
H61B H 0.550462 0.508273 0.789128 0.279 Uiso 1 1 calc R U . . .
C31 C 0.6662(17) 0.5389(17) 0.7669(19) 0.265(15) Uiso 1 1 d D . . . .
H31A H 0.674675 0.571740 0.731127 0.398 Uiso 1 1 calc R U . . .
H31B H 0.704618 0.506413 0.766219 0.398 Uiso 1 1 calc R U . . .
H31C H 0.672350 0.571540 0.809183 0.398 Uiso 1 1 calc R U . . .
C63 C 0.892(2) 0.310(2) 0.5922(17) 0.241(13) Uiso 1 1 d . . . . .
H63A H 0.894554 0.293296 0.545268 0.361 Uiso 1 1 calc R U . . .
H63B H 0.900863 0.268498 0.617876 0.361 Uiso 1 1 calc R U . . .
H63C H 0.932773 0.356825 0.605513 0.361 Uiso 1 1 calc R U . . .
C2 C 1.1584(14) 0.5533(15) 0.7558(13) 0.183(9) Uiso 1 1 d . . . . .
H2A H 1.112146 0.539330 0.724814 0.275 Uiso 1 1 calc R U . . .
H2B H 1.188627 0.513223 0.750292 0.275 Uiso 1 1 calc R U . . .
H2C H 1.190908 0.603056 0.747313 0.275 Uiso 1 1 calc R U . . .
C65 C 0.4108(8) 0.1822(8) 0.4153(7) 0.095(4) Uiso 1 1 d . . . . .
C33 C 0.4678(8) 0.1635(8) 0.4590(7) 0.088(4) Uiso 1 1 d . . . . .
C67 C 0.5874(9) 0.3411(10) 0.7303(9) 0.104(5) Uiso 1 1 d . . . . .
C17 C 0.6752(9) 0.0819(9) 0.5573(8) 0.105(5) Uiso 1 1 d . . . . .
C69 C 0.6053(9) 0.3254(11) 0.6651(9) 0.109(5) Uiso 1 1 d . . . . .
C71 C 0.5580(9) 0.3027(11) 0.8318(9) 0.113(5) Uiso 1 1 d . . . . .
C9 C 0.7908(9) 0.3080(10) 0.7811(9) 0.108(5) Uiso 1 1 d . . . . .
C73 C 0.7727(9) 0.0920(10) 0.6323(8) 0.105(5) Uiso 1 1 d . . . . .
C37 C 0.5870(10) 0.4049(11) 0.7698(10) 0.131(6) Uiso 1 1 d D . . . .
C75 C 0.3843(9) 0.2499(9) 0.6588(8) 0.107(5) Uiso 1 1 d . . . . .
H75A H 0.428117 0.223191 0.657342 0.129 Uiso 1 1 calc R U . . .
H75B H 0.374689 0.262750 0.705473 0.129 Uiso 1 1 calc R U . . .
C19 C 0.3892(10) 0.2135(11) 0.8538(9) 0.129(6) Uiso 1 1 d . . . . .
H19A H 0.397932 0.258119 0.827819 0.155 Uiso 1 1 calc R U . . .
H19B H 0.346542 0.218256 0.883048 0.155 Uiso 1 1 calc R U . . .
C77 C 0.8734(11) 0.2211(10) 1.1046(9) 0.122(6) Uiso 1 1 d . . . . .
C39 C 1.0621(11) 0.4776(13) 0.8979(11) 0.133(6) Uiso 1 1 d . . . . .
C79 C 0.6448(11) 0.3827(12) 0.5677(11) 0.143(7) Uiso 1 1 d . . . . .
H79 H 0.635347 0.335916 0.538800 0.171 Uiso 1 1 calc R U . . .
C5 C 0.3403(12) 0.3317(13) 0.3702(11) 0.162(8) Uiso 1 1 d . . . . .
H5A H 0.352611 0.297693 0.333288 0.243 Uiso 1 1 calc R U . . .
H5B H 0.385032 0.375452 0.382083 0.243 Uiso 1 1 calc R U . . .
H5C H 0.294422 0.351014 0.357289 0.243 Uiso 1 1 calc R U . . .
C81 C 0.8246(15) 0.3233(14) 0.6026(12) 0.172(8) Uiso 1 1 d . . . . .
H81A H 0.784350 0.289761 0.570673 0.207 Uiso 1 1 calc R U . . .
H81B H 0.824952 0.378037 0.597758 0.207 Uiso 1 1 calc R U . . .
C85 C 1.0311(16) 0.2751(17) 1.0910(14) 0.206(10) Uiso 1 1 d . . . . .
H85A H 1.057851 0.307725 1.059345 0.309 Uiso 1 1 calc R U . . .
H85B H 1.051754 0.228260 1.090840 0.309 Uiso 1 1 calc R U . . .
H85C H 1.039964 0.303781 1.135105 0.309 Uiso 1 1 calc R U . . .
O3 O 0.5521(11) 0.0483(9) 0.8589(7) 0.242(8) Uiso 1 1 d D . . . .
C87 C 0.5000(17) 0.4448(18) 0.9110(15) 0.233(12) Uiso 1 1 d D . . . .
H87A H 0.476371 0.468119 0.876431 0.350 Uiso 1 1 calc R U . . .
H87B H 0.505198 0.478525 0.952680 0.350 Uiso 1 1 calc R U . . .
H87C H 0.466726 0.394074 0.916013 0.350 Uiso 1 1 calc R U . . .
C27 C 0.5795(18) 0.435(2) 0.8925(16) 0.270(15) Uiso 1 1 d D . . . .
H27A H 0.605523 0.414895 0.928480 0.324 Uiso 1 1 calc R U . . .
H27B H 0.612601 0.485448 0.884475 0.324 Uiso 1 1 calc R U . . .
C41 C 0.9108(17) 0.162(2) 0.8567(16) 0.246(13) Uiso 1 1 d D . . . .
H41A H 0.913341 0.133943 0.813136 0.369 Uiso 1 1 calc R U . . .
H41B H 0.899107 0.212019 0.851593 0.369 Uiso 1 1 calc R U . . .
H41C H 0.869555 0.131111 0.880197 0.369 Uiso 1 1 calc R U . . .
C23 C 0.9876(14) 0.1732(10) 0.8948(13) 0.186(9) Uiso 1 1 d D . . . .
H23A H 1.030148 0.160818 0.868486 0.223 Uiso 1 1 calc R U . . .
H23B H 0.984713 0.148576 0.936111 0.223 Uiso 1 1 calc R U . . .
C154 C 1.166(2) 0.282(3) 0.822(3) 0.38(3) Uiso 1 1 d D . . . .
H15A H 1.160164 0.227107 0.806497 0.575 Uiso 1 1 calc R U . . .
H15B H 1.184378 0.291663 0.868675 0.575 Uiso 1 1 calc R U . . .
H15C H 1.204253 0.313409 0.796414 0.575 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 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
O12 S1 O24 115.8(8) . . ?
O12 S1 O8 116.1(7) . . ?
O24 S1 O8 112.2(7) . . ?
O12 S1 C76 101.6(9) . . ?
O24 S1 C76 103.8(10) . . ?
O8 S1 C76 105.4(12) . . ?
O6 S2 O25 116.9(6) . . ?
O6 S2 C59 117.9(8) . . ?
O25 S2 C59 114.6(7) . . ?
O6 S2 O3 111.1(7) . . ?
O25 S2 O3 111.1(7) . . ?
C59 S2 O3 78.8(12) . . ?
C60 N1 C33 111.9(12) . . ?
C60 N1 H1 124.1 . . ?
C33 N1 H1 124.1 . . ?
C62 N4 C18 119.7(12) . . ?
C48 N6 C17 111.1(13) . . ?
C48 N6 H6 124.4 . . ?
C17 N6 H6 124.5 . . ?
C52 N8 C16 122.0(13) . . ?
C69 O10 C79 115.1(14) . . ?
C67 N10 C71 108.6(14) . . ?
C67 N10 H10 125.7 . . ?
C71 N10 H10 125.7 . . ?
C46 O16 C84 117.5(16) . . ?
C56 O18 C72 113.6(15) . . ?
C44 N22 C40 111.0(14) . . ?
C44 N22 H22 124.5 . . ?
C40 N22 H22 124.5 . . ?
C20 N11 C22 107.2(14) . . ?
C20 N11 H11 126.4 . . ?
C22 N11 H11 126.4 . . ?
C13 C1 H1A 109.5 . . ?
C13 C1 H1B 109.6 . . ?
H1A C1 H1B 109.5 . . ?
C13 C1 H1C 109.3 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 N3 C6 120.1(12) . . ?
C12 N3 C54 123.0(11) . . ?
C6 N3 C54 116.8(11) . . ?
C8 N7 C66 122.7(14) . . ?
C8 N7 C58 119.0(12) . . ?
C66 N7 C58 117.8(12) . . ?
C26 N2 C9 110.9(16) . . ?
C26 N2 H2 124.5 . . ?
C9 N2 H2 124.6 . . ?
C32 N9 C10 105.5(13) . . ?
C32 N9 H9 127.2 . . ?
C10 N9 H9 127.2 . . ?
C35 N5 C74 108.0 . . ?
C35 N5 H5 126.0 . . ?
C74 N5 H5 126.0 . . ?
C20 C74 C4 132.2(13) . . ?
C20 C74 N5 119.8(13) . . ?
C4 C74 N5 108.0 . . ?
C21 C4 C74 108.0 . . ?
C21 C4 C23 125.2(17) . . ?
C74 C4 C23 125.4(17) . . ?
C4 C21 C35 108.0 . . ?
C4 C21 C15 126.0(16) . . ?
C35 C21 C15 123.8(16) . . ?
C21 C35 N5 108.0 . . ?
C21 C35 C39 141.3(14) . . ?
N5 C35 C39 110.4(14) . . ?
C39 O9 C82 113.8(17) . . ?
N3 C6 C18 120.2(12) . . ?
N3 C6 H6A 119.9 . . ?
C18 C6 H6A 119.9 . . ?
N7 C8 C16 119.6(14) . . ?
N7 C8 H8 120.2 . . ?
C16 C8 H8 120.2 . . ?
C28 C10 C16 139.5(16) . . ?
C28 C10 N9 108.3(14) . . ?
C16 C10 N9 112.0(13) . . ?
N3 C12 C62 122.6(13) . . ?
N3 C12 H12 118.7 . . ?
C62 C12 H12 118.7 . . ?
C60 C14 C65 109.4(13) . . ?
C60 C14 C51 121.6(14) . . ?
C65 C14 C51 128.8(14) . . ?
N8 C16 C10 123.0(15) . . ?
N8 C16 C8 117.2(13) . . ?
C10 C16 C8 119.8(14) . . ?
N4 C18 C6 119.5(12) . . ?
N4 C18 C17 115.3(12) . . ?
C6 C18 C17 125.1(13) . . ?
N11 C20 C11 106.2(17) . . ?
N11 C20 C74 123.5(16) . . ?
C11 C20 C74 129.9(17) . . ?
C77 C22 C52 137.8(18) . . ?
C77 C22 N11 107.2(15) . . ?
C52 C22 N11 114.6(14) . . ?
C3 C24 C36 112.0(14) . . ?
C3 C24 H24A 109.2 . . ?
C36 C24 H24A 109.2 . . ?
C3 C24 H24B 109.2 . . ?
C36 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N2 C26 C48 126.2(18) . . ?
N2 C26 C25 106.0(17) . . ?
C48 C26 C25 127.3(18) . . ?
C10 C28 C45 103.8(15) . . ?
C10 C28 C42 129.9(16) . . ?
C45 C28 C42 126.2(15) . . ?
C64 C30 H30A 109.5 . . ?
C64 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C64 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C45 C32 N9 110.3(16) . . ?
C45 C32 C71 133.1(16) . . ?
N9 C32 C71 116.2(14) . . ?
C50 C34 C40 109.2(15) . . ?
C50 C34 C75 126.8(15) . . ?
C40 C34 C75 123.9(14) . . ?
C17 C36 C73 103.0(13) . . ?
C17 C36 C24 128.2(14) . . ?
C73 C36 C24 128.7(14) . . ?
C42 C38 H38A 109.4 . . ?
C42 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C42 C38 H38C 109.6 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C40 N22 105.7(13) . . ?
C34 C40 C60 133.4(14) . . ?
N22 C40 C60 120.7(13) . . ?
C28 C42 C38 113.2(14) . . ?
C28 C42 H42A 109.0 . . ?
C38 C42 H42A 109.0 . . ?
C28 C42 H42B 108.9 . . ?
C38 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
N22 C44 C56 117.4(16) . . ?
N22 C44 C50 103.4(14) . . ?
C56 C44 C50 139.2(17) . . ?
O13 C46 O16 119.1(19) . . ?
O13 C46 C9 124.0(19) . . ?
O16 C46 C9 116.7(19) . . ?
C73 C48 N6 105.5(15) . . ?
C73 C48 C26 136.5(16) . . ?
N6 C48 C26 117.9(15) . . ?
C34 C50 C44 110.7(16) . . ?
C34 C50 C13 127.7(17) . . ?
C44 C50 C13 120.9(16) . . ?
N8 C52 C66 120.0(13) . . ?
N8 C52 C22 119.6(14) . . ?
C66 C52 C22 120.2(14) . . ?
N3 C54 H54A 109.4 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C56 O18 121.6(16) . . ?
O4 C56 C44 125.8(17) . . ?
O18 C56 C44 112.2(16) . . ?
N7 C58 H58A 109.5 . . ?
N7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N7 C58 H58C 109.4 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C60 C14 107.4(13) . . ?
N1 C60 C40 122.4(13) . . ?
C14 C60 C40 130.1(13) . . ?
N4 C62 C33 117.7(13) . . ?
N4 C62 C12 117.8(13) . . ?
C33 C62 C12 124.0(13) . . ?
C65 C64 C30 109.5(12) . . ?
C65 C64 H64A 109.8 . . ?
C30 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
C30 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
N7 C66 C52 118.2(13) . . ?
N7 C66 H66 120.9 . . ?
C52 C66 H66 120.9 . . ?
C57 C70 C49 98(2) . . ?
C57 C70 H70 131.2 . . ?
C49 C70 H70 131.1 . . ?
O18 C72 H72A 109.4 . . ?
O18 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O18 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F20 C76 F7 109.1(19) . . ?
F20 C76 F14 111.0(18) . . ?
F7 C76 F14 103(2) . . ?
F20 C76 S1 114.4(19) . . ?
F7 C76 S1 109.2(16) . . ?
F14 C76 S1 110.0(16) . . ?
C19 C78 H78A 109.5 . . ?
C19 C78 H78B 109.4 . . ?
H78A C78 H78B 109.5 . . ?
C19 C78 H78C 109.6 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C71 C80 C37 115(2) . . ?
C71 C80 C27 123(3) . . ?
C37 C80 C27 120(2) . . ?
O9 C82 C2 108(2) . . ?
O9 C82 H82A 110.2 . . ?
C2 C82 H82A 110.1 . . ?
O9 C82 H82B 110.1 . . ?
C2 C82 H82B 110.1 . . ?
H82A C82 H82B 108.5 . . ?
O16 C84 C29 104.2(17) . . ?
O16 C84 H84A 110.9 . . ?
C29 C84 H84A 110.9 . . ?
O16 C84 H84B 110.9 . . ?
C29 C84 H84B 110.9 . . ?
H84A C84 H84B 108.9 . . ?
C55 C86 C77 106.5(17) . . ?
C55 C86 H86A 110.4 . . ?
C77 C86 H86A 110.4 . . ?
C55 C86 H86B 110.5 . . ?
C77 C86 H86B 110.4 . . ?
H86A C86 H86B 108.6 . . ?
C79 C43 H43A 109.4 . . ?
C79 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C79 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C20 C11 C77 110.9(18) . . ?
C20 C11 C85 116.1(19) . . ?
C77 C11 C85 132(2) . . ?
C32 C45 C28 111.9(16) . . ?
C32 C45 C19 121.8(17) . . ?
C28 C45 C19 126.1(16) . . ?
C75 C47 H47A 109.5 . . ?
C75 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C75 C47 H47C 109.4 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C24 C3 H3A 109.5 . . ?
C24 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C24 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C49 C25 108.7(19) . . ?
C9 C49 C70 129.9(19) . . ?
C25 C49 C70 121.2(19) . . ?
C49 C25 C81 133(2) . . ?
C49 C25 C26 104.8(18) . . ?
C81 C25 C26 122.2(19) . . ?
C5 C51 C14 113.6(14) . . ?
C5 C51 H51A 108.7 . . ?
C14 C51 H51A 108.8 . . ?
C5 C51 H51B 109.0 . . ?
C14 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C1 C13 C50 110.8(18) . . ?
C1 C13 H13A 109.6 . . ?
C50 C13 H13A 109.5 . . ?
C1 C13 H13B 109.3 . . ?
C50 C13 H13B 109.4 . . ?
H13A C13 H13B 108.1 . . ?
C7 C53 C73 110(2) . . ?
C7 C53 H53A 109.9 . . ?
C73 C53 H53A 109.8 . . ?
C7 C53 H53B 109.7 . . ?
C73 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C86 C55 H55A 109.4 . . ?
C86 C55 H55B 109.4 . . ?
H55A C55 H55B 109.5 . . ?
C86 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C7 H7A 109.7 . . ?
C53 C7 H7B 109.4 . . ?
H7A C7 H7B 109.4 . . ?
C53 C7 H7C 109.5 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.4 . . ?
C70 C57 H57A 109.6 . . ?
C70 C57 H57B 109.4 . . ?
H57A C57 H57B 109.5 . . ?
C70 C57 H57C 109.4 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C84 C29 H29A 109.5 . . ?
C84 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C84 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F3 C59 F1 102.4(13) . . ?
F3 C59 F2 106.1(16) . . ?
F1 C59 F2 108.7(15) . . ?
F3 C59 S2 121.5(13) . . ?
F1 C59 S2 117.4(13) . . ?
F2 C59 S2 99.8(13) . . ?
C154 C15 C21 129(3) . . ?
C31 C61 C37 110(2) . . ?
C31 C61 H61A 109.8 . . ?
C37 C61 H61A 109.7 . . ?
C31 C61 H61B 109.7 . . ?
C37 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C31 H31A 109.4 . . ?
C61 C31 H31B 109.4 . . ?
H31A C31 H31B 109.5 . . ?
C61 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C81 C63 H63A 109.5 . . ?
C81 C63 H63B 109.7 . . ?
H63A C63 H63B 109.5 . . ?
C81 C63 H63C 109.2 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C82 C2 H2A 109.5 . . ?
C82 C2 H2B 109.4 . . ?
H2A C2 H2B 109.5 . . ?
C82 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C65 C33 105.9(13) . . ?
C14 C65 C64 126.0(13) . . ?
C33 C65 C64 128.1(13) . . ?
C62 C33 N1 118.1(12) . . ?
C62 C33 C65 135.8(14) . . ?
N1 C33 C65 105.3(12) . . ?
C37 C67 C69 134.9(18) . . ?
C37 C67 N10 109.3(17) . . ?
C69 C67 N10 115.7(15) . . ?
C18 C17 C36 133.4(15) . . ?
C18 C17 N6 120.8(13) . . ?
C36 C17 N6 105.8(13) . . ?
O1 C69 C67 127.2(17) . . ?
O1 C69 O10 120.6(16) . . ?
C67 C69 O10 111.5(16) . . ?
C80 C71 N10 102.6(17) . . ?
C80 C71 C32 133.4(18) . . ?
N10 C71 C32 123.7(16) . . ?
N2 C9 C46 120.2(18) . . ?
N2 C9 C49 109.1(17) . . ?
C46 C9 C49 130.3(19) . . ?
C48 C73 C36 114.2(15) . . ?
C48 C73 C53 125.6(16) . . ?
C36 C73 C53 120.1(15) . . ?
C67 C37 C80 104.3(18) . . ?
C67 C37 C61 134(2) . . ?
C80 C37 C61 120(2) . . ?
C47 C75 C34 110.1(14) . . ?
C47 C75 H75A 109.6 . . ?
C34 C75 H75A 109.6 . . ?
C47 C75 H75B 109.7 . . ?
C34 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C45 C19 C78 111.8(14) . . ?
C45 C19 H19A 109.2 . . ?
C78 C19 H19A 109.2 . . ?
C45 C19 H19B 109.2 . . ?
C78 C19 H19B 109.4 . . ?
H19A C19 H19B 107.9 . . ?
C22 C77 C11 108.3(18) . . ?
C22 C77 C86 130.9(18) . . ?
C11 C77 C86 120.7(17) . . ?
O15 C39 O9 126(2) . . ?
O15 C39 C35 129(2) . . ?
O9 C39 C35 104.7(17) . . ?
O10 C79 C43 102.3(16) . . ?
O10 C79 H79 128.8 . . ?
C43 C79 H79 128.9 . . ?
C51 C5 H5A 109.6 . . ?
C51 C5 H5B 109.3 . . ?
H5A C5 H5B 109.5 . . ?
C51 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C63 C81 C25 107(2) . . ?
C63 C81 H81A 110.1 . . ?
C25 C81 H81A 110.1 . . ?
C63 C81 H81B 110.5 . . ?
C25 C81 H81B 110.3 . . ?
H81A C81 H81B 108.5 . . ?
C11 C85 H85A 109.4 . . ?
C11 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C11 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C27 C87 H87A 109.3 . . ?
C27 C87 H87B 109.6 . . ?
H87A C87 H87B 109.5 . . ?
C27 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C87 C27 C80 107(2) . . ?
C87 C27 H27A 110.1 . . ?
C80 C27 H27A 110.3 . . ?
C87 C27 H27B 110.3 . . ?
C80 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
C23 C41 H41A 109.2 . . ?
C23 C41 H41B 109.8 . . ?
H41A C41 H41B 109.5 . . ?
C23 C41 H41C 109.4 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C23 C4 86.3(18) . . ?
C41 C23 H23A 114.5 . . ?
C4 C23 H23A 114.2 . . ?
C41 C23 H23B 114.3 . . ?
C4 C23 H23B 114.1 . . ?
H23A C23 H23B 111.4 . . ?
C15 C154 H15A 109.4 . . ?
C15 C154 H15B 109.6 . . ?
H15A C154 H15B 109.5 . . ?
C15 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 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 O12 1.401(10) . ?
S1 O24 1.452(12) . ?
S1 O8 1.466(10) . ?
S1 C76 1.79(2) . ?
S2 O6 1.487(9) . ?
S2 O25 1.495(9) . ?
S2 C59 1.519(15) . ?
S2 O3 1.544(10) . ?
O1 C69 1.262(17) . ?
O4 C56 1.242(17) . ?
N1 C60 1.333(15) . ?
N1 C33 1.407(16) . ?
N1 H1 0.8800 . ?
N4 C62 1.318(15) . ?
N4 C18 1.357(15) . ?
N6 C48 1.352(17) . ?
N6 C17 1.416(18) . ?
N6 H6 0.8800 . ?
N8 C52 1.297(16) . ?
N8 C16 1.347(16) . ?
F1 C59 1.401(18) . ?
O10 C69 1.398(18) . ?
O10 C79 1.43(2) . ?
N10 C67 1.410(18) . ?
N10 C71 1.418(19) . ?
N10 H10 0.8800 . ?
F14 C76 1.41(2) . ?
O16 C46 1.35(2) . ?
O16 C84 1.43(2) . ?
O18 C56 1.404(18) . ?
O18 C72 1.52(2) . ?
F20 C76 1.31(3) . ?
N22 C44 1.366(18) . ?
N22 C40 1.389(17) . ?
N22 H22 0.8800 . ?
O13 C46 1.29(2) . ?
N11 C20 1.376(18) . ?
N11 C22 1.48(2) . ?
N11 H11 0.8800 . ?
F3 C59 1.387(15) . ?
F7 C76 1.36(2) . ?
O15 C39 1.16(2) . ?
O2 O27 1.82(4) . ?
C1 C13 1.44(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N3 C12 1.256(14) . ?
N3 C6 1.334(14) . ?
N3 C54 1.470(15) . ?
N7 C8 1.271(16) . ?
N7 C66 1.345(16) . ?
N7 C58 1.515(18) . ?
N2 C26 1.37(2) . ?
N2 C9 1.379(19) . ?
N2 H2 0.8800 . ?
N9 C32 1.380(17) . ?
N9 C10 1.470(18) . ?
N9 H9 0.8800 . ?
N5 C35 1.4200 . ?
N5 C74 1.4200 . ?
N5 H5 0.8800 . ?
C74 C20 1.40(2) . ?
C74 C4 1.4200 . ?
C4 C21 1.4200 . ?
C4 C23 1.552(16) . ?
C21 C35 1.4200 . ?
C21 C15 1.580(17) . ?
C35 C39 1.52(2) . ?
O9 C39 1.38(2) . ?
O9 C82 1.48(3) . ?
C6 C18 1.371(17) . ?
C6 H6A 0.9500 . ?
C8 C16 1.459(19) . ?
C8 H8 0.9500 . ?
C10 C28 1.374(19) . ?
C10 C16 1.41(2) . ?
C12 C62 1.416(18) . ?
C12 H12 0.9500 . ?
C14 C60 1.386(19) . ?
C14 C65 1.417(19) . ?
C14 C51 1.55(2) . ?
C18 C17 1.416(19) . ?
C20 C11 1.39(2) . ?
C22 C77 1.33(2) . ?
C22 C52 1.43(2) . ?
C24 C3 1.48(2) . ?
C24 C36 1.56(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C48 1.40(2) . ?
C26 C25 1.52(2) . ?
C28 C45 1.46(2) . ?
C28 C42 1.47(2) . ?
C30 C64 1.54(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C45 1.28(2) . ?
C32 C71 1.45(2) . ?
C34 C50 1.310(19) . ?
C34 C40 1.385(19) . ?
C34 C75 1.58(2) . ?
C36 C17 1.414(19) . ?
C36 C73 1.42(2) . ?
C38 C42 1.49(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C60 1.444(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 C56 1.40(2) . ?
C44 C50 1.43(2) . ?
C46 C9 1.38(2) . ?
C48 C73 1.310(18) . ?
C50 C13 1.60(2) . ?
C52 C66 1.415(18) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C62 C33 1.401(17) . ?
C64 C65 1.49(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 H66 0.9500 . ?
C70 C57 1.34(3) . ?
C70 C49 1.67(3) . ?
C70 H70 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C78 C19 1.57(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 C71 1.33(2) . ?
C80 C37 1.40(3) . ?
C80 C27 1.514(18) . ?
C82 C2 1.50(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C84 C29 1.53(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
F2 C59 1.407(17) . ?
C86 C55 1.47(3) . ?
C86 C77 1.56(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C43 C79 1.60(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 C77 1.39(2) . ?
C11 C85 1.63(3) . ?
C45 C19 1.56(2) . ?
C47 C75 1.49(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 C9 1.39(2) . ?
C49 C25 1.42(3) . ?
C25 C81 1.48(3) . ?
C51 C5 1.49(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C53 C7 1.33(3) . ?
C53 C73 1.63(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7A 0.9805 . ?
C7 H7B 0.9805 . ?
C7 H7C 0.9805 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 C154 1.515(19) . ?
C61 C31 1.512(18) . ?
C61 C37 1.533(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 C81 1.28(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 C33 1.430(18) . ?
C67 C37 1.33(2) . ?
C67 C69 1.40(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C79 H79 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C87 C27 1.501(18) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C41 C23 1.492(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C154 H15A 0.9801 . ?
C154 H15B 0.9801 . ?
C154 H15C 0.9801 . ?
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
C35 N5 C74 C20 -179.4(15) . . . . ?
C35 N5 C74 C4 0.0 . . . . ?
C20 C74 C4 C21 179.3(18) . . . . ?
N5 C74 C4 C21 0.0 . . . . ?
C20 C74 C4 C23 -14(2) . . . . ?
N5 C74 C4 C23 167(2) . . . . ?
C74 C4 C21 C35 0.0 . . . . ?
C23 C4 C21 C35 -167(2) . . . . ?
C74 C4 C21 C15 163(2) . . . . ?
C23 C4 C21 C15 -3(2) . . . . ?
C4 C21 C35 N5 0.0 . . . . ?
C15 C21 C35 N5 -164(2) . . . . ?
C4 C21 C35 C39 174(2) . . . . ?
C15 C21 C35 C39 10(3) . . . . ?
C74 N5 C35 C21 0.0 . . . . ?
C74 N5 C35 C39 -175.7(13) . . . . ?
C12 N3 C6 C18 2.4(19) . . . . ?
C54 N3 C6 C18 -175.2(11) . . . . ?
C66 N7 C8 C16 1(2) . . . . ?
C58 N7 C8 C16 173.7(12) . . . . ?
C32 N9 C10 C28 -0.8(16) . . . . ?
C32 N9 C10 C16 -176.7(13) . . . . ?
C6 N3 C12 C62 -2(2) . . . . ?
C54 N3 C12 C62 175.3(12) . . . . ?
C52 N8 C16 C10 -179.7(14) . . . . ?
C52 N8 C16 C8 -1(2) . . . . ?
C28 C10 C16 N8 176.3(18) . . . . ?
N9 C10 C16 N8 -10(2) . . . . ?
C28 C10 C16 C8 -2(3) . . . . ?
N9 C10 C16 C8 172.2(12) . . . . ?
N7 C8 C16 N8 2(2) . . . . ?
N7 C8 C16 C10 -179.3(14) . . . . ?
C62 N4 C18 C6 -3.7(19) . . . . ?
C62 N4 C18 C17 173.0(13) . . . . ?
N3 C6 C18 N4 0.5(19) . . . . ?
N3 C6 C18 C17 -175.9(13) . . . . ?
C22 N11 C20 C11 4.2(18) . . . . ?
C22 N11 C20 C74 177.2(15) . . . . ?
C4 C74 C20 N11 -85(2) . . . . ?
N5 C74 C20 N11 94.6(18) . . . . ?
C4 C74 C20 C11 87(2) . . . . ?
N5 C74 C20 C11 -94(2) . . . . ?
C20 N11 C22 C77 -4.2(18) . . . . ?
C20 N11 C22 C52 -178.0(14) . . . . ?
C9 N2 C26 C48 -179.1(16) . . . . ?
C9 N2 C26 C25 -6.7(18) . . . . ?
C16 C10 C28 C45 174(2) . . . . ?
N9 C10 C28 C45 0.0(17) . . . . ?
C16 C10 C28 C42 -8(3) . . . . ?
N9 C10 C28 C42 178.0(16) . . . . ?
C10 N9 C32 C45 1.4(18) . . . . ?
C10 N9 C32 C71 175.3(13) . . . . ?
C3 C24 C36 C17 87(2) . . . . ?
C3 C24 C36 C73 -88(2) . . . . ?
C50 C34 C40 N22 -2.2(16) . . . . ?
C75 C34 C40 N22 175.3(12) . . . . ?
C50 C34 C40 C60 -176.0(15) . . . . ?
C75 C34 C40 C60 2(2) . . . . ?
C44 N22 C40 C34 1.8(15) . . . . ?
C44 N22 C40 C60 176.6(12) . . . . ?
C10 C28 C42 C38 -71(2) . . . . ?
C45 C28 C42 C38 106.7(19) . . . . ?
C40 N22 C44 C56 -179.6(12) . . . . ?
C40 N22 C44 C50 -0.8(15) . . . . ?
C84 O16 C46 O13 -1(2) . . . . ?
C84 O16 C46 C9 173.5(15) . . . . ?
C17 N6 C48 C73 -5.4(18) . . . . ?
C17 N6 C48 C26 176.7(14) . . . . ?
N2 C26 C48 C73 -73(3) . . . . ?
C25 C26 C48 C73 117(2) . . . . ?
N2 C26 C48 N6 104(2) . . . . ?
C25 C26 C48 N6 -66(2) . . . . ?
C40 C34 C50 C44 1.7(18) . . . . ?
C75 C34 C50 C44 -175.6(13) . . . . ?
C40 C34 C50 C13 171.9(16) . . . . ?
C75 C34 C50 C13 -5(3) . . . . ?
N22 C44 C50 C34 -0.6(17) . . . . ?
C56 C44 C50 C34 177.7(18) . . . . ?
N22 C44 C50 C13 -171.5(14) . . . . ?
C56 C44 C50 C13 7(3) . . . . ?
C16 N8 C52 C66 -3(2) . . . . ?
C16 N8 C52 C22 -178.9(13) . . . . ?
C77 C22 C52 N8 -178(2) . . . . ?
N11 C22 C52 N8 -7(2) . . . . ?
C77 C22 C52 C66 6(3) . . . . ?
N11 C22 C52 C66 177.3(12) . . . . ?
C72 O18 C56 O4 13(2) . . . . ?
C72 O18 C56 C44 -173.3(14) . . . . ?
N22 C44 C56 O4 -19(2) . . . . ?
C50 C44 C56 O4 163.3(18) . . . . ?
N22 C44 C56 O18 168.2(13) . . . . ?
C50 C44 C56 O18 -10(3) . . . . ?
C33 N1 C60 C14 -3.6(16) . . . . ?
C33 N1 C60 C40 172.7(13) . . . . ?
C65 C14 C60 N1 0.9(17) . . . . ?
C51 C14 C60 N1 176.0(13) . . . . ?
C65 C14 C60 C40 -175.0(14) . . . . ?
C51 C14 C60 C40 0(3) . . . . ?
C34 C40 C60 N1 -60(2) . . . . ?
N22 C40 C60 N1 126.5(14) . . . . ?
C34 C40 C60 C14 115(2) . . . . ?
N22 C40 C60 C14 -58(2) . . . . ?
C18 N4 C62 C33 176.3(12) . . . . ?
C18 N4 C62 C12 4.0(19) . . . . ?
N3 C12 C62 N4 -1(2) . . . . ?
N3 C12 C62 C33 -173.0(14) . . . . ?
C8 N7 C66 C52 -6(2) . . . . ?
C58 N7 C66 C52 -178.0(12) . . . . ?
N8 C52 C66 N7 6.3(19) . . . . ?
C22 C52 C66 N7 -177.7(13) . . . . ?
O12 S1 C76 F20 -58.0(17) . . . . ?
O24 S1 C76 F20 62.4(17) . . . . ?
O8 S1 C76 F20 -179.5(14) . . . . ?
O12 S1 C76 F7 64(2) . . . . ?
O24 S1 C76 F7 -175.1(16) . . . . ?
O8 S1 C76 F7 -57.0(19) . . . . ?
O12 S1 C76 F14 176.3(17) . . . . ?
O24 S1 C76 F14 -63(2) . . . . ?
O8 S1 C76 F14 54.8(19) . . . . ?
C39 O9 C82 C2 -165.7(18) . . . . ?
C46 O16 C84 C29 -179.2(15) . . . . ?
N11 C20 C11 C77 -3(2) . . . . ?
C74 C20 C11 C77 -175.3(17) . . . . ?
N11 C20 C11 C85 -175.2(17) . . . . ?
C74 C20 C11 C85 12(3) . . . . ?
N9 C32 C45 C28 -1(2) . . . . ?
C71 C32 C45 C28 -174.0(17) . . . . ?
N9 C32 C45 C19 -178.2(14) . . . . ?
C71 C32 C45 C19 9(3) . . . . ?
C10 C28 C45 C32 1(2) . . . . ?
C42 C28 C45 C32 -177.2(16) . . . . ?
C10 C28 C45 C19 177.5(16) . . . . ?
C42 C28 C45 C19 -1(3) . . . . ?
C57 C70 C49 C9 88(3) . . . . ?
C57 C70 C49 C25 -99(2) . . . . ?
C9 C49 C25 C81 -179(2) . . . . ?
C70 C49 C25 C81 7(3) . . . . ?
C9 C49 C25 C26 2(2) . . . . ?
C70 C49 C25 C26 -172.8(16) . . . . ?
N2 C26 C25 C49 3.1(19) . . . . ?
C48 C26 C25 C49 175.4(17) . . . . ?
N2 C26 C25 C81 -176.3(17) . . . . ?
C48 C26 C25 C81 -4(3) . . . . ?
C60 C14 C51 C5 114.0(18) . . . . ?
C65 C14 C51 C5 -72(2) . . . . ?
C34 C50 C13 C1 -78(2) . . . . ?
C44 C50 C13 C1 91(2) . . . . ?
O6 S2 C59 F3 43(2) . . . . ?
O25 S2 C59 F3 -172.8(14) . . . . ?
O3 S2 C59 F3 -64.6(17) . . . . ?
O6 S2 C59 F1 170.4(11) . . . . ?
O25 S2 C59 F1 -45.9(17) . . . . ?
O3 S2 C59 F1 62.3(14) . . . . ?
O6 S2 C59 F2 -72.4(13) . . . . ?
O25 S2 C59 F2 71.3(14) . . . . ?
O3 S2 C59 F2 179.5(14) . . . . ?
C4 C21 C15 C154 -66(4) . . . . ?
C35 C21 C15 C154 95(4) . . . . ?
C60 C14 C65 C33 2.0(17) . . . . ?
C51 C14 C65 C33 -172.7(15) . . . . ?
C60 C14 C65 C64 -179.0(14) . . . . ?
C51 C14 C65 C64 6(3) . . . . ?
C30 C64 C65 C14 98.7(17) . . . . ?
C30 C64 C65 C33 -82.6(19) . . . . ?
N4 C62 C33 N1 5(2) . . . . ?
C12 C62 C33 N1 176.7(13) . . . . ?
N4 C62 C33 C65 172.8(15) . . . . ?
C12 C62 C33 C65 -15(3) . . . . ?
C60 N1 C33 C62 176.2(13) . . . . ?
C60 N1 C33 C65 4.8(15) . . . . ?
C14 C65 C33 C62 -173.0(17) . . . . ?
C64 C65 C33 C62 8(3) . . . . ?
C14 C65 C33 N1 -4.0(15) . . . . ?
C64 C65 C33 N1 177.1(13) . . . . ?
C71 N10 C67 C37 -0.2(18) . . . . ?
C71 N10 C67 C69 176.3(13) . . . . ?
N4 C18 C17 C36 175.9(16) . . . . ?
C6 C18 C17 C36 -8(3) . . . . ?
N4 C18 C17 N6 -6(2) . . . . ?
C6 C18 C17 N6 170.8(13) . . . . ?
C73 C36 C17 C18 179.6(16) . . . . ?
C24 C36 C17 C18 3(3) . . . . ?
C73 C36 C17 N6 1.0(16) . . . . ?
C24 C36 C17 N6 -175.1(15) . . . . ?
C48 N6 C17 C18 -176.1(13) . . . . ?
C48 N6 C17 C36 2.7(17) . . . . ?
C37 C67 C69 O1 -167.6(18) . . . . ?
N10 C67 C69 O1 17(2) . . . . ?
C37 C67 C69 O10 3(3) . . . . ?
N10 C67 C69 O10 -172.2(11) . . . . ?
C79 O10 C69 O1 -3(2) . . . . ?
C79 O10 C69 C67 -174.6(13) . . . . ?
C37 C80 C71 N10 -2(2) . . . . ?
C27 C80 C71 N10 -165.4(19) . . . . ?
C37 C80 C71 C32 -174.9(17) . . . . ?
C27 C80 C71 C32 21(3) . . . . ?
C67 N10 C71 C80 1.1(18) . . . . ?
C67 N10 C71 C32 175.2(13) . . . . ?
C45 C32 C71 C80 86(3) . . . . ?
N9 C32 C71 C80 -86(2) . . . . ?
C45 C32 C71 N10 -86(2) . . . . ?
N9 C32 C71 N10 101.5(18) . . . . ?
C26 N2 C9 C46 -179.1(15) . . . . ?
C26 N2 C9 C49 7.9(18) . . . . ?
O13 C46 C9 N2 1(3) . . . . ?
O16 C46 C9 N2 -173.9(13) . . . . ?
O13 C46 C9 C49 172.0(17) . . . . ?
O16 C46 C9 C49 -3(3) . . . . ?
C25 C49 C9 N2 -6(2) . . . . ?
C70 C49 C9 N2 168.0(18) . . . . ?
C25 C49 C9 C46 -177.7(17) . . . . ?
C70 C49 C9 C46 -4(3) . . . . ?
N6 C48 C73 C36 6.3(19) . . . . ?
C26 C48 C73 C36 -176.4(19) . . . . ?
N6 C48 C73 C53 -178.1(15) . . . . ?
C26 C48 C73 C53 -1(3) . . . . ?
C17 C36 C73 C48 -4.6(19) . . . . ?
C24 C36 C73 C48 171.4(16) . . . . ?
C17 C36 C73 C53 179.5(15) . . . . ?
C24 C36 C73 C53 -4(3) . . . . ?
C7 C53 C73 C48 -66(3) . . . . ?
C7 C53 C73 C36 109(2) . . . . ?
C69 C67 C37 C80 -176.3(18) . . . . ?
N10 C67 C37 C80 -0.7(19) . . . . ?
C69 C67 C37 C61 19(4) . . . . ?
N10 C67 C37 C61 -165(2) . . . . ?
C71 C80 C37 C67 2(2) . . . . ?
C27 C80 C37 C67 166(2) . . . . ?
C71 C80 C37 C61 168.3(18) . . . . ?
C27 C80 C37 C61 -27(3) . . . . ?
C31 C61 C37 C67 -98(3) . . . . ?
C31 C61 C37 C80 99(3) . . . . ?
C50 C34 C75 C47 114.9(18) . . . . ?
C40 C34 C75 C47 -62.1(19) . . . . ?
C32 C45 C19 C78 97(2) . . . . ?
C28 C45 C19 C78 -79(2) . . . . ?
C52 C22 C77 C11 174(2) . . . . ?
N11 C22 C77 C11 2(2) . . . . ?
C52 C22 C77 C86 -2(4) . . . . ?
N11 C22 C77 C86 -174.0(18) . . . . ?
C20 C11 C77 C22 0(2) . . . . ?
C85 C11 C77 C22 171(2) . . . . ?
C20 C11 C77 C86 177.0(16) . . . . ?
C85 C11 C77 C86 -12(3) . . . . ?
C55 C86 C77 C22 -85(2) . . . . ?
C55 C86 C77 C11 99(2) . . . . ?
C82 O9 C39 O15 -11(3) . . . . ?
C82 O9 C39 C35 171.8(15) . . . . ?
C21 C35 C39 O15 -172.0(16) . . . . ?
N5 C35 C39 O15 1(2) . . . . ?
C21 C35 C39 O9 5(2) . . . . ?
N5 C35 C39 O9 178.5(12) . . . . ?
C69 O10 C79 C43 -176.5(12) . . . . ?
C49 C25 C81 C63 98(3) . . . . ?
C26 C25 C81 C63 -83(3) . . . . ?
C71 C80 C27 C87 -91(3) . . . . ?
C37 C80 C27 C87 106(3) . . . . ?
C21 C4 C23 C41 -101(2) . . . . ?
C74 C4 C23 C41 95(2) . . . . ?
