#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/51/7105138.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_7105138
loop_
_publ_author_name
'Gan, Quan'
'Li, Fei'
'Li, Guoping'
'Kauffmann, Brice'
'Xiang, Junfeng'
'Huc, Ivan'
'Jiang, Hua'
_publ_section_title
;
 Heteromeric double helix formation by cross-hybridization of
 chloro-and fluoro-substituted quinoline oligoamides.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              297
_journal_page_last               299
_journal_paper_doi               10.1039/b910435f
_journal_volume                  46
_journal_year                    2009
_chemical_formula_sum            'C118 H114 Cl8 N16 O19'
_chemical_formula_weight         2343.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.428(6)
_cell_length_b                   36.642(7)
_cell_length_c                   24.101(5)
_cell_measurement_reflns_used    379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      2.31
_cell_measurement_theta_min      44.00
_cell_volume                     25353(9)
_computing_cell_refinement       'SAINT(Siemens, 1996)'
_computing_data_collection       'Proteum2 suite'
_computing_data_reduction        'SAINT(Siemens, 1996)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56066
_diffrn_reflns_theta_full        44.00
_diffrn_reflns_theta_max         44.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needles'
_exptl_crystal_F_000             10384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.000000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     1106
_refine_ls_restrained_S_all      1.581
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.1389
_refine_ls_shift/su_max          0.156
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3449
_refine_ls_wR_factor_ref         0.3872
_reflns_number_gt                4469
_reflns_number_total             9628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910435f.txt
_cod_data_source_block           squeezed
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.81538(17) 0.20368(18) 0.0494(2) 0.139(2) Uani 1 1 d D . .
Cl2 Cl 0.92981(19) 0.14725(15) 0.3293(2) 0.140(2) Uani 1 1 d DU . .
Cl3 Cl 0.91453(19) 0.03737(16) 0.2564(3) 0.156(2) Uani 1 1 d U . .
Cl4 Cl 1.1533(2) 0.10262(16) 0.3510(2) 0.152(2) Uani 1 1 d DU . .
Cl5 Cl 1.06348(18) 0.19201(16) 0.3280(2) 0.141(2) Uani 1 1 d D . .
Cl6 Cl 0.7341(2) 0.11276(16) 0.0353(3) 0.151(2) Uani 1 1 d U . .
Cl7 Cl 0.96749(19) 0.04292(16) 0.1148(3) 0.156(2) Uani 1 1 d DU . .
Cl8 Cl 0.9485(2) 0.15996(17) 0.0432(3) 0.154(2) Uani 1 1 d DU . .
O1 O 1.1719(5) -0.0151(4) 0.4238(6) 0.129(5) Uani 1 1 d U . .
N505 N 0.9142(6) -0.0359(6) 0.2166(7) 0.131(6) Uani 1 1 d U . .
H505 H 0.9245 -0.0169 0.2051 0.157 Uiso 1 1 calc R . .
O3 O 1.0475(6) -0.1157(5) 0.1348(7) 0.175(6) Uani 1 1 d DU . .
N503 N 0.8724(6) 0.2606(4) 0.0341(5) 0.084(4) Uani 1 1 d U . .
O5 O 1.1604(4) 0.3157(4) 0.2441(5) 0.109(4) Uani 1 1 d U . .
O6 O 0.9592(4) 0.2938(4) -0.0113(5) 0.107(4) Uani 1 1 d U . .
O7 O 1.2304(5) 0.1889(3) 0.2528(5) 0.112(4) Uani 1 1 d U . .
N507 N 0.9432(5) 0.2241(6) 0.3585(6) 0.095(4) Uani 1 1 d U . .
O9 O 1.0849(5) 0.0434(4) 0.0171(6) 0.144(5) Uani 1 1 d U . .
O10 O 1.2056(7) -0.0614(5) 0.3969(7) 0.170(7) Uani 1 1 d U . .
O11 O 0.7058(5) 0.2631(4) 0.1343(6) 0.121(5) Uani 1 1 d U . .
N508 N 1.0096(5) 0.2556(4) 0.3367(5) 0.087(4) Uani 1 1 d U . .
H508 H 1.0020 0.2329 0.3350 0.105 Uiso 1 1 calc R . .
N504 N 1.0196(5) 0.1215(6) 0.0180(5) 0.094(4) Uani 1 1 d U . .
O14 O 1.1005(5) 0.1686(4) -0.0601(6) 0.147(5) Uani 1 1 d U . .
N506 N 0.8599(4) 0.1151(6) 0.3607(6) 0.103(5) Uani 1 1 d U . .
H506 H 0.8753 0.1057 0.3417 0.124 Uiso 1 1 calc R . .
N502 N 0.7463(6) 0.2310(4) 0.0906(6) 0.097(5) Uani 1 1 d U . .
H502 H 0.7494 0.2094 0.0789 0.117 Uiso 1 1 calc R . .
O17 O 0.8691(5) 0.3691(5) 0.0838(6) 0.117(4) Uani 1 1 d U . .
N509 N 1.1356(6) 0.2106(4) 0.2906(5) 0.085(4) Uani 1 1 d DU . .
N601 N 0.7025(3) 0.1710(5) 0.0893(4) 0.097(5) Uani 1 1 d GU . .
C602 C 0.6807(5) 0.1377(4) 0.0872(5) 0.115(6) Uani 1 1 d GU . .
C603 C 0.6454(5) 0.1350(4) 0.1077(6) 0.120(7) Uani 1 1 d GU . .
C604 C 0.6318(4) 0.1657(6) 0.1304(5) 0.128(7) Uani 1 1 d GU . .
C605 C 0.6536(5) 0.1990(5) 0.1325(5) 0.105(6) Uani 1 1 d GU . .
H605 H 0.6445 0.2195 0.1477 0.126 Uiso 1 1 calc R . .
C606 C 0.6889(5) 0.2017(4) 0.1120(5) 0.110(6) Uani 1 1 d GU . .
N510 N 1.1872(5) 0.1549(6) 0.2897(6) 0.090(4) Uani 1 1 d U . .
H510 H 1.1645 0.1566 0.3007 0.108 Uiso 1 1 calc R . .
C500 C 1.0166(8) -0.0887(8) 0.1422(9) 0.163(11) Uani 1 1 d DU . .
O22 O 1.2943(5) 0.0085(4) 0.2916(6) 0.133(4) Uani 1 1 d U . .
O23 O 0.9922(4) 0.3114(4) 0.3599(5) 0.116(5) Uani 1 1 d U . .
O24 O 0.8681(6) 0.2803(5) 0.4405(7) 0.158(5) Uani 1 1 d U . .
O500 O 0.6914(6) -0.0079(6) -0.0050(7) 0.160(6) Uani 1 1 d U . .
O26 O 0.9155(5) -0.0993(5) 0.2109(7) 0.174(8) Uani 1 1 d U . .
O27 O 0.5969(5) 0.1621(5) 0.1495(6) 0.152(5) Uani 1 1 d U . .
N480 N 0.8572(5) 0.0466(5) 0.3224(7) 0.115(6) Uani 1 1 d DU . .
C483 C 0.8088(8) -0.0094(10) 0.3545(13) 0.159(10) Uani 1 1 d U . .
C484 C 0.8102(7) 0.0250(9) 0.3695(11) 0.158(10) Uani 1 1 d U . .
H484 H 0.7938 0.0309 0.3930 0.190 Uiso 1 1 calc R . .
C485 C 0.8321(8) 0.0536(8) 0.3559(10) 0.125(7) Uani 1 1 d DU . .
N2 N 1.0303(5) 0.0509(5) 0.0555(7) 0.100(5) Uani 1 1 d U . .
H2 H 1.0123 0.0669 0.0607 0.120 Uiso 1 1 calc R . .
C503 C 0.9949(7) -0.0259(7) 0.1286(8) 0.123(8) Uani 1 1 d DU . .
N4 N 1.1973(5) 0.0328(6) 0.3630(6) 0.097(5) Uani 1 1 d U . .
O503 O 0.8100(5) 0.0999(4) 0.4071(7) 0.153(6) Uani 1 1 d U . .
N6 N 0.9642(6) -0.0297(6) 0.1560(7) 0.128(6) Uani 1 1 d DU . .
N7 N 0.9415(6) 0.2349(6) 0.0085(6) 0.102(5) Uani 1 1 d U . .
H7 H 0.9228 0.2232 0.0201 0.123 Uiso 1 1 calc R . .
C508 C 1.1507(6) -0.0393(7) 0.4502(8) 0.162(9) Uani 1 1 d U . .
H50A H 1.1335 -0.0257 0.4682 0.243 Uiso 1 1 calc R . .
H50B H 1.1743 -0.0536 0.4809 0.243 Uiso 1 1 calc R . .
H50C H 1.1299 -0.0553 0.4195 0.243 Uiso 1 1 calc R . .
O502 O 0.7885(6) -0.0367(5) 0.3695(11) 0.216(8) Uani 1 1 d U . .
N10 N 0.6887(6) 0.0455(6) 0.0340(8) 0.120(5) Uani 1 1 d U . .
H10 H 0.7131 0.0490 0.0269 0.145 Uiso 1 1 calc R . .
C507 C 1.1924(5) 0.0940(7) 0.3237(7) 0.088(5) Uani 1 1 d DU . .
C505 C 1.0443(7) 0.2623(6) 0.3194(7) 0.083(5) Uani 1 1 d U . .
C750 C 0.6947(6) 0.1076(7) 0.0602(8) 0.103(6) Uani 1 1 d U . .
C506 C 1.0734(7) 0.2358(5) 0.3117(6) 0.092(5) Uani 1 1 d DU . .
C1 C 1.1096(6) 0.2402(6) 0.2933(6) 0.080(5) Uani 1 1 d DU . .
C2 C 1.2055(7) 0.1215(8) 0.2937(8) 0.090(5) Uani 1 1 d U . .
C3 C 0.9255(7) 0.2791(6) 0.4004(8) 0.102(6) Uani 1 1 d U . .
H3 H 0.9341 0.3032 0.4112 0.123 Uiso 1 1 calc R . .
C4 C 0.9992(6) 0.0086(6) 0.1053(8) 0.113(7) Uani 1 1 d DU . .
C5 C 1.1163(7) 0.2762(7) 0.2784(7) 0.092(6) Uani 1 1 d DU . .
C6 C 1.1793(6) 0.2524(7) 0.2549(7) 0.088(5) Uani 1 1 d U . .
H6 H 1.2033 0.2554 0.2420 0.105 Uiso 1 1 calc R . .
C7 C 1.0220(8) -0.0538(8) 0.1211(9) 0.135(9) Uani 1 1 d DU . .
C8 C 0.8100(8) 0.2489(5) 0.0633(6) 0.097(6) Uani 1 1 d DU . .
C9 C 0.9735(7) 0.2153(8) -0.0035(8) 0.093(6) Uani 1 1 d U . .
C10 C 1.0529(8) 0.1013(8) 0.0096(9) 0.111(6) Uani 1 1 d U . .
C11 C 0.8841(7) 0.2281(7) 0.4008(8) 0.101(5) Uani 1 1 d U . .
C12 C 1.0019(7) 0.2304(6) -0.0319(8) 0.112(6) Uani 1 1 d U . .
H12 H 0.9976 0.2548 -0.0437 0.134 Uiso 1 1 calc R . .
C13 C 0.9492(6) 0.2612(7) 0.3714(7) 0.095(6) Uani 1 1 d U . .
C14 C 0.8368(6) 0.3102(7) 0.0695(7) 0.079(5) Uani 1 1 d U . .
C15 C 1.0411(7) 0.1723(7) -0.0265(7) 0.099(6) Uani 1 1 d U . .
C16 C 0.9003(6) 0.3233(7) 0.0409(8) 0.107(6) Uani 1 1 d U . .
H16 H 0.9208 0.3399 0.0359 0.129 Uiso 1 1 calc R . .
C17 C 1.0348(6) 0.2107(7) -0.0427(8) 0.109(6) Uani 1 1 d U . .
H17 H 1.0530 0.2218 -0.0601 0.130 Uiso 1 1 calc R . .
C18 C 0.8995(7) 0.2846(8) 0.0250(7) 0.094(5) Uani 1 1 d U . .
C19 C 1.2439(6) 0.0510(7) 0.3072(7) 0.091(5) Uani 1 1 d U . .
C20 C 0.7727(6) 0.2952(7) 0.0963(7) 0.099(6) Uani 1 1 d U . .
H20 H 0.7509 0.3037 0.1102 0.119 Uiso 1 1 calc R . .
C21 C 1.2394(7) 0.1121(6) 0.2707(7) 0.097(6) Uani 1 1 d U . .
H21 H 1.2487 0.1301 0.2508 0.117 Uiso 1 1 calc R . .
O501 O 0.6348(7) 0.0015(5) 0.0279(8) 0.185(7) Uani 1 1 d U . .
C23 C 0.9094(8) 0.2079(7) 0.3731(8) 0.098(6) Uani 1 1 d U . .
C24 C 1.0570(7) 0.0617(7) 0.0287(9) 0.094(6) Uani 1 1 d U . .
C25 C 0.9594(8) -0.0633(7) 0.1753(9) 0.127(8) Uani 1 1 d DU . .
C26 C 1.0534(6) 0.2990(6) 0.3037(7) 0.090(5) Uani 1 1 d U . .
H26 H 1.0358 0.3184 0.3076 0.109 Uiso 1 1 calc R . .
C27 C 0.8028(7) 0.3188(6) 0.0889(7) 0.096(5) Uani 1 1 d U . .
H27 H 0.8002 0.3432 0.0977 0.116 Uiso 1 1 calc R . .
C28 C 0.8406(6) 0.1727(8) 0.4003(9) 0.113(7) Uani 1 1 d U . .
H28 H 0.8177 0.1605 0.4083 0.136 Uiso 1 1 calc R . .
C29 C 0.9814(5) 0.1799(8) 0.0109(7) 0.099(6) Uani 1 1 d DU . .
C30 C 0.8658(7) 0.1535(7) 0.3739(8) 0.102(6) Uani 1 1 d U . .
C890 C 0.8840(5) 0.0038(5) 0.2700(7) 0.117(7) Uani 1 1 d GU . .
C891 C 0.8856(5) -0.0312(6) 0.2488(6) 0.130(8) Uani 1 1 d GU . .
C892 C 0.8610(7) -0.0593(4) 0.2608(8) 0.148(10) Uani 1 1 d GU . .
C893 C 0.8346(5) -0.0524(5) 0.2941(8) 0.161(11) Uani 1 1 d GU . .
C894 C 0.8330(5) -0.0174(7) 0.3153(7) 0.136(8) Uani 1 1 d GDU . .
C895 C 0.8576(6) 0.0107(4) 0.3033(7) 0.128(8) Uani 1 1 d GDU . .
C34 C 1.2465(8) -0.0100(6) 0.3431(8) 0.107(6) Uani 1 1 d U . .
H34 H 1.2565 -0.0341 0.3465 0.128 Uiso 1 1 calc R . .
C35 C 1.2106(5) 0.0581(7) 0.3315(8) 0.089(5) Uani 1 1 d U . .
C36 C 0.8938(7) 0.2670(8) 0.4140(9) 0.112(6) Uani 1 1 d U . .
C37 C 0.8994(6) 0.1703(7) 0.3607(7) 0.096(5) Uani 1 1 d DU . .
C38 C 1.0744(8) 0.1541(9) -0.0360(9) 0.112(7) Uani 1 1 d U . .
C39 C 0.8484(7) 0.2088(7) 0.4150(8) 0.116(6) Uani 1 1 d U . .
H39 H 0.8317 0.2209 0.4335 0.139 Uiso 1 1 calc R . .
C40 C 1.0875(8) 0.3054(6) 0.2831(7) 0.099(6) Uani 1 1 d U . .
H40 H 1.0920 0.3289 0.2721 0.119 Uiso 1 1 calc R . .
C42 C 1.0135(6) 0.1575(8) 0.0021(7) 0.091(5) Uani 1 1 d U . .
C43 C 0.7737(7) 0.2569(7) 0.0832(6) 0.091(6) Uani 1 1 d U . .
C44 C 1.0553(7) -0.0135(7) 0.0682(8) 0.126(7) Uani 1 1 d DU . .
H44 H 1.0755 -0.0097 0.0492 0.152 Uiso 1 1 calc R . .
C45 C 0.9257(8) -0.0691(9) 0.2035(10) 0.124(7) Uani 1 1 d U . .
C46 C 1.2392(9) 0.3704(6) 0.1976(11) 0.182(9) Uani 1 1 d U . .
H46A H 1.2284 0.3623 0.1563 0.273 Uiso 1 1 calc R . .
H46B H 1.2670 0.3574 0.2221 0.273 Uiso 1 1 calc R . .
H46C H 1.2458 0.3961 0.1996 0.273 Uiso 1 1 calc R . .
C47 C 0.8413(7) 0.2735(8) 0.0551(7) 0.091(6) Uani 1 1 d U . .
C48 C 1.2001(8) 0.1869(7) 0.2702(7) 0.092(6) Uani 1 1 d U . .
C49 C 1.0287(7) 0.0145(8) 0.0769(9) 0.117(7) Uani 1 1 d DU . .
C51 C 1.1684(8) 0.2178(7) 0.2729(8) 0.095(5) Uani 1 1 d U . .
C52 C 1.2588(6) 0.0788(7) 0.2762(8) 0.097(5) Uani 1 1 d U . .
H52 H 1.2809 0.0738 0.2607 0.116 Uiso 1 1 calc R . .
C54 C 1.1522(9) 0.2810(7) 0.2579(7) 0.098(6) Uani 1 1 d U . .
C55 C 1.1348(9) 0.1495(7) -0.0695(11) 0.181(9) Uani 1 1 d U . .
H55A H 1.1213 0.1283 -0.0947 0.217 Uiso 1 1 calc R . .
H55B H 1.1580 0.1410 -0.0309 0.217 Uiso 1 1 calc R . .
C56 C 0.9372(7) 0.2719(8) 0.0032(7) 0.097(6) Uani 1 1 d U . .
C57 C 1.0797(8) 0.1184(9) -0.0183(10) 0.124(8) Uani 1 1 d U . .
H57 H 1.1020 0.1046 -0.0249 0.149 Uiso 1 1 calc R . .
C58 C 0.8322(7) 0.0928(7) 0.3756(9) 0.112(7) Uani 1 1 d DU . .
C752 C 0.6399(8) 0.0714(7) 0.0813(10) 0.138(8) Uani 1 1 d U . .
H60 H 0.6269 0.0485 0.0807 0.166 Uiso 1 1 calc R . .
C61 C 1.1577(12) 0.1738(10) -0.1004(16) 0.227(13) Uani 1 1 d DU . .
H61 H 1.1739 0.1931 -0.0714 0.273 Uiso 1 1 calc R . .
C62 C 1.1309(12) -0.1551(7) 0.1781(16) 0.248(16) Uani 1 1 d U . .
H62A H 1.1283 -0.1324 0.1570 0.372 Uiso 1 1 calc R . .
H62B H 1.1542 -0.1701 0.1731 0.372 Uiso 1 1 calc R . .
H62C H 1.1396 -0.1504 0.2205 0.372 Uiso 1 1 calc R . .
C63 C 1.1968(7) 0.3225(6) 0.2264(9) 0.133(7) Uani 1 1 d U . .
H63A H 1.1902 0.3107 0.1878 0.159 Uiso 1 1 calc R . .
H63B H 1.2255 0.3123 0.2563 0.159 Uiso 1 1 calc R . .
C64 C 0.8679(8) 0.3337(8) 0.0642(8) 0.102(6) Uani 1 1 d U . .
C65 C 0.9052(8) 0.3926(7) 0.0887(10) 0.129(7) Uani 1 1 d U . .
H65A H 0.9015 0.3998 0.0483 0.154 Uiso 1 1 calc R . .
H65B H 0.9345 0.3796 0.1075 0.154 Uiso 1 1 calc R . .
C67 C 1.2629(7) 0.0151(8) 0.3157(9) 0.106(6) Uani 1 1 d U . .
C68 C 1.0509(9) -0.1502(8) 0.1654(11) 0.201(12) Uani 1 1 d U . .
H68A H 1.0208 -0.1623 0.1501 0.241 Uiso 1 1 calc R . .
H68B H 1.0609 -0.1463 0.2087 0.241 Uiso 1 1 calc R . .
C70 C 1.0498(9) -0.0476(8) 0.0899(10) 0.151(11) Uani 1 1 d DU . .
H70 H 1.0657 -0.0673 0.0831 0.182 Uiso 1 1 calc R . .
C71 C 0.7143(6) 0.2352(7) 0.1146(9) 0.097(6) Uani 1 1 d U . .
C74 C 0.9853(6) 0.2768(7) 0.3555(7) 0.091(6) Uani 1 1 d U . .
C75 C 1.2150(8) 0.0006(8) 0.3657(8) 0.100(6) Uani 1 1 d U . .
C76 C 0.6741(12) -0.0439(9) -0.0321(13) 0.175(9) Uani 1 1 d U . .
C751 C 0.6728(7) 0.0745(10) 0.0590(10) 0.130(7) Uani 1 1 d U . .
C78 C 0.9073(9) 0.4253(8) 0.1240(13) 0.168(9) Uani 1 1 d DU . .
H78 H 0.8771 0.4377 0.1068 0.201 Uiso 1 1 calc R . .
C753 C 0.6239(7) 0.1016(8) 0.1060(10) 0.139(8) Uani 1 1 d U . .
H79 H 0.6005 0.0989 0.1199 0.167 Uiso 1 1 calc R . .
C80 C 1.2026(8) 0.3635(6) 0.2206(11) 0.136(7) Uani 1 1 d U . .
H80 H 1.1730 0.3748 0.1943 0.164 Uiso 1 1 calc R . .
C81 C 0.6777(7) -0.0705(5) 0.0232(10) 0.230(13) Uani 1 1 d U . .
H81A H 0.6539 -0.0642 0.0369 0.345 Uiso 1 1 calc R . .
H81B H 0.7077 -0.0678 0.0561 0.345 Uiso 1 1 calc R . .
H81C H 0.6735 -0.0954 0.0094 0.345 Uiso 1 1 calc R . .
C83 C 1.3613(7) -0.0192(5) 0.2828(10) 0.235(12) Uani 1 1 d RDU . .
H83 H 1.3742 0.0050 0.2978 0.282 Uiso 1 1 calc R . .
C84 C 0.5800(9) 0.1931(9) 0.1667(13) 0.211(11) Uani 1 1 d DU . .
H84A H 0.5672 0.2097 0.1326 0.253 Uiso 1 1 calc R . .
H84B H 0.6052 0.2054 0.1992 0.253 Uiso 1 1 calc R . .
C85 C 1.1979(7) -0.0290(8) 0.3966(9) 0.107(7) Uani 1 1 d U . .
C86 C 1.0865(15) -0.1739(10) 0.1534(16) 0.274(18) Uani 1 1 d U . .
H86 H 1.0764 -0.1779 0.1097 0.329 Uiso 1 1 calc R . .
C87 C 1.3203(8) -0.0250(7) 0.3028(12) 0.171(9) Uani 1 1 d DU . .
H87A H 1.3004 -0.0447 0.2797 0.205 Uiso 1 1 calc R . .
H87B H 1.3323 -0.0312 0.3456 0.205 Uiso 1 1 calc R . .
C89 C 1.0889(15) -0.2097(9) 0.1857(16) 0.37(3) Uani 1 1 d U . .
H89A H 1.0607 -0.2232 0.1645 0.548 Uiso 1 1 calc R . .
H89B H 1.0924 -0.2050 0.2265 0.548 Uiso 1 1 calc R . .
H89C H 1.1150 -0.2235 0.1865 0.548 Uiso 1 1 calc R . .
C90 C 1.2200(9) 0.3784(7) 0.2862(13) 0.194(10) Uani 1 1 d U . .
H90A H 1.1963 0.3750 0.3012 0.291 Uiso 1 1 calc R . .
H90B H 1.2270 0.4039 0.2863 0.291 Uiso 1 1 calc R . .
H90C H 1.2477 0.3655 0.3117 0.291 Uiso 1 1 calc R . .
C91 C 0.6257(9) -0.0404(7) -0.0840(15) 0.240(14) Uani 1 1 d U . .
H91A H 0.6032 -0.0350 -0.0676 0.359 Uiso 1 1 calc R . .
H91B H 0.6177 -0.0630 -0.1062 0.359 Uiso 1 1 calc R . .
H91C H 0.6260 -0.0211 -0.1107 0.359 Uiso 1 1 calc R . .
C92 C 0.9458(11) 0.4520(8) 0.1252(16) 0.256(15) Uani 1 1 d U . .
H92A H 0.9466 0.4727 0.1501 0.384 Uiso 1 1 calc R . .
H92B H 0.9392 0.4601 0.0847 0.384 Uiso 1 1 calc R . .
H92C H 0.9754 0.4399 0.1417 0.384 Uiso 1 1 calc R . .
C93 C 0.9165(10) 0.4113(7) 0.1892(12) 0.205(11) Uani 1 1 d DU . .
H93A H 0.9162 0.4316 0.2142 0.307 Uiso 1 1 calc R . .
H93B H 0.9463 0.3995 0.2065 0.307 Uiso 1 1 calc R . .
H93C H 0.8926 0.3943 0.1868 0.307 Uiso 1 1 calc R . .
C94 C 0.7102(11) -0.0548(7) -0.0569(13) 0.207(12) Uani 1 1 d U . .
H94A H 0.7067 -0.0396 -0.0909 0.311 Uiso 1 1 calc R . .
H94B H 0.7056 -0.0799 -0.0695 0.311 Uiso 1 1 calc R . .
H94C H 0.7410 -0.0518 -0.0256 0.311 Uiso 1 1 calc R . .
C95 C 0.6681(11) 0.0129(11) 0.0208(12) 0.148(9) Uani 1 1 d U . .
C97 C 1.3348(11) -0.0154(9) 0.2125(12) 0.276(16) Uani 1 1 d DU . .
H97A H 1.3045 -0.0052 0.2030 0.414 Uiso 1 1 calc R . .
H97B H 1.3315 -0.0390 0.1939 0.414 Uiso 1 1 calc R . .
H97C H 1.3520 0.0003 0.1972 0.414 Uiso 1 1 calc R . .
C98 C 0.7846(11) -0.0377(9) 0.4276(16) 0.235(13) Uani 1 1 d DU . .
H98A H 0.7515 -0.0362 0.4179 0.282 Uiso 1 1 calc R . .
H98B H 0.7980 -0.0149 0.4476 0.282 Uiso 1 1 calc R . .
C99 C 0.8849(12) 0.3151(9) 0.4683(16) 0.213(11) Uani 1 1 d DU . .
H99A H 0.8712 0.3343 0.4388 0.255 Uiso 1 1 calc R . .
H99B H 0.9184 0.3162 0.4816 0.255 Uiso 1 1 calc R . .
C102 C 0.9855(8) -0.0932(7) 0.1701(9) 0.163(10) Uani 1 1 d DU . .
H102 H 0.9821 -0.1159 0.1850 0.196 Uiso 1 1 calc R . .
C103 C 0.8035(13) -0.0668(10) 0.4761(18) 0.312(18) Uani 1 1 d DU . .
H103 H 0.7918 -0.0656 0.5080 0.374 Uiso 1 1 calc R . .
C104 C 0.8838(14) 0.2886(10) 0.5686(14) 0.289(18) Uani 1 1 d DU . .
H10D H 0.9169 0.2852 0.5876 0.433 Uiso 1 1 calc R . .
H10E H 0.8692 0.2668 0.5473 0.433 Uiso 1 1 calc R . .
H10F H 0.8724 0.2940 0.5991 0.433 Uiso 1 1 calc R . .
C106 C 1.3986(17) -0.0462(15) 0.317(2) 0.47(3) Uani 1 1 d DU . .
H10G H 1.4240 -0.0439 0.3049 0.698 Uiso 1 1 calc R . .
H10H H 1.3861 -0.0705 0.3084 0.698 Uiso 1 1 calc R . .
H10I H 1.4095 -0.0415 0.3598 0.698 Uiso 1 1 calc R . .
C107 C 0.8191(17) 0.3268(13) 0.496(2) 0.43(3) Uani 1 1 d DU . .
H10J H 0.8076 0.3227 0.5265 0.648 Uiso 1 1 calc R . .
H10K H 0.8046 0.3100 0.4629 0.648 Uiso 1 1 calc R . .
H10L H 0.8122 0.3513 0.4810 0.648 Uiso 1 1 calc R . .
C110 C 0.8722(17) 0.3209(10) 0.5231(18) 0.272(15) Uani 1 1 d DU . .
H110 H 0.8877 0.3431 0.5448 0.327 Uiso 1 1 calc R . .
C112 C 0.8556(12) -0.0626(12) 0.498(2) 0.38(3) Uani 1 1 d DU . .
H11D H 0.8656 -0.0418 0.5249 0.575 Uiso 1 1 calc R . .
H11E H 0.8636 -0.0590 0.4643 0.575 Uiso 1 1 calc R . .
H11F H 0.8707 -0.0841 0.5200 0.575 Uiso 1 1 calc R . .
C116 C 1.1934(11) 0.1554(9) -0.1165(17) 0.286(17) Uani 1 1 d DU . .
H11G H 1.2180 0.1464 -0.0802 0.428 Uiso 1 1 calc R . .
H11H H 1.2058 0.1725 -0.1362 0.428 Uiso 1 1 calc R . .
H11I H 1.1793 0.1354 -0.1434 0.428 Uiso 1 1 calc R . .
C523 C 1.1203(13) 0.1925(11) -0.1549(16) 0.33(2) Uani 1 1 d DU . .
H52A H 1.1018 0.2079 -0.1413 0.494 Uiso 1 1 calc R . .
H52B H 1.1008 0.1744 -0.1823 0.494 Uiso 1 1 calc R . .
H52C H 1.1348 0.2070 -0.1755 0.494 Uiso 1 1 calc R . .
C522 C 0.7894(18) -0.1016(10) 0.4367(19) 0.42(3) Uani 1 1 d DU . .
H52E H 0.7572 -0.1070 0.4266 0.627 Uiso 1 1 calc R . .
H52F H 0.8083 -0.1217 0.4589 0.627 Uiso 1 1 calc R . .
H52G H 0.7940 -0.0979 0.4001 0.627 Uiso 1 1 calc R . .
C250 C 0.5420(11) 0.1826(12) 0.1886(14) 0.305(19) Uani 1 1 d DU . .
H250 H 0.5524 0.1681 0.2260 0.367 Uiso 1 1 calc R . .
C251 C 0.5028(11) 0.1613(9) 0.1241(17) 0.41(4) Uani 1 1 d D . .
H25A H 0.5166 0.1394 0.1168 0.622 Uiso 1 1 calc R . .
H25B H 0.4950 0.1774 0.0899 0.622 Uiso 1 1 calc R . .
H25C H 0.4751 0.1552 0.1297 0.622 Uiso 1 1 calc R . .
C760 C 0.5138(16) 0.2170(10) 0.1877(18) 0.37(2) Uani 1 1 d DU . .
H76A H 0.5319 0.2326 0.2211 0.548 Uiso 1 1 calc R . .
H76B H 0.4855 0.2102 0.1913 0.548 Uiso 1 1 calc R . .
H76C H 0.5063 0.2299 0.1502 0.548 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C85 O1 C508 118.5(19) . . ?
C45 N505 C891 122(2) . . ?
C500 O3 C68 117(2) . . ?
C18 N503 C47 116.5(18) . . ?
C54 O5 C63 120.0(18) . . ?
C23 N507 C13 114.3(18) . . ?
C74 N508 C505 131.9(17) . . ?
C10 N504 C42 120.9(19) . . ?
C38 O14 C55 123(2) . . ?
C58 N506 C30 125(2) . . ?
C43 N502 C71 127.1(18) . . ?
C64 O17 C65 121.3(19) . . ?
C51 N509 C1 115.0(17) . . ?
C602 N601 C606 120.0 . . ?
N601 C602 C603 120.0 . . ?
N601 C602 C750 117.1(16) . . ?
C603 C602 C750 122.8(16) . . ?
C604 C603 C602 120.0 . . ?
C604 C603 C753 120.0(18) . . ?
C602 C603 C753 120.0(18) . . ?
O27 C604 C603 118.4(16) . . ?
O27 C604 C605 121.6(16) . . ?
C603 C604 C605 120.0 . . ?
C606 C605 C604 120.0 . . ?
C605 C606 N601 120.0 . . ?
C605 C606 C71 123.3(17) . . ?
N601 C606 C71 116.7(17) . . ?
C2 N510 C48 128.5(19) . . ?
C102 C500 C7 119(3) . . ?
C102 C500 O3 128(3) . . ?
C7 C500 O3 113(3) . . ?
C67 O22 C87 122.0(18) . . ?
C36 O24 C99 112(2) . . ?
C95 O500 C76 122(3) . . ?
C604 O27 C84 119.0(17) . . ?
C485 N480 C895 117(2) . . ?
C484 C483 O502 129(3) . . ?
C484 C483 C894 114(2) . . ?
O502 C483 C894 118(3) . . ?
C483 C484 C485 129(3) . . ?
N480 C485 C484 118(3) . . ?
N480 C485 C58 116(2) . . ?
C484 C485 C58 126(3) . . ?
C24 N2 C49 125.5(19) . . ?
N6 C503 C7 125(2) . . ?
N6 C503 C4 119(2) . . ?
C7 C503 C4 116(2) . . ?
C75 N4 C35 115(2) . . ?
C25 N6 C503 117(2) . . ?
C9 N7 C56 124(2) . . ?
C483 O502 C98 122(3) . . ?
C95 N10 C751 124(3) . . ?
C2 C507 C35 123.4(18) . . ?
C2 C507 Cl4 119.7(19) . . ?
C35 C507 Cl4 116.9(17) . . ?
N508 C505 C506 125(2) . . ?
N508 C505 C26 121.7(17) . . ?
C506 C505 C26 113.5(18) . . ?
C751 C750 C602 116(2) . . ?
C751 C750 Cl6 123(2) . . ?
C602 C750 Cl6 120.4(18) . . ?
C1 C506 C505 128.8(18) . . ?
C1 C506 Cl5 115.6(17) . . ?
C505 C506 Cl5 115.6(16) . . ?
N509 C1 C506 120(2) . . ?
N509 C1 C5 125.2(18) . . ?
C506 C1 C5 114.7(19) . . ?
N510 C2 C507 119(2) . . ?
N510 C2 C21 124(2) . . ?
C507 C2 C21 117(2) . . ?
C36 C3 C13 128(2) . . ?
C49 C4 C503 122(2) . . ?
C49 C4 Cl7 120.4(19) . . ?
C503 C4 Cl7 117(2) . . ?
C1 C5 C54 115(2) . . ?
C1 C5 C40 121(2) . . ?
C54 C5 C40 124(2) . . ?
C54 C6 C51 115(2) . . ?
C70 C7 C503 120(3) . . ?
C70 C7 C500 123(3) . . ?
C503 C7 C500 117(3) . . ?
C47 C8 C43 128(2) . . ?
C47 C8 Cl1 118(2) . . ?
C43 C8 Cl1 115(2) . . ?
C29 C9 N7 122(2) . . ?
C29 C9 C12 114(2) . . ?
N7 C9 C12 124(2) . . ?
N504 C10 C57 118(2) . . ?
N504 C10 C24 117(2) . . ?
C57 C10 C24 125(3) . . ?
C23 C11 C36 120(2) . . ?
C23 C11 C39 119(2) . . ?
C36 C11 C39 122(2) . . ?
C17 C12 C9 123(2) . . ?
C3 C13 N507 121.9(19) . . ?
C3 C13 C74 126(2) . . ?
N507 C13 C74 112(2) . . ?
C64 C14 C27 126(2) . . ?
C64 C14 C47 116(2) . . ?
C27 C14 C47 118(2) . . ?
C38 C15 C42 125(3) . . ?
C38 C15 C17 118(2) . . ?
C42 C15 C17 117(2) . . ?
C64 C16 C18 115(2) . . ?
C12 C17 C15 119(2) . . ?
N503 C18 C16 123.5(18) . . ?
N503 C18 C56 120(2) . . ?
C16 C18 C56 116(2) . . ?
C35 C19 C67 117(2) . . ?
C35 C19 C52 122(2) . . ?
C67 C19 C52 121(2) . . ?
C27 C20 C43 121.1(19) . . ?
C52 C21 C2 124(2) . . ?
N507 C23 C37 119(2) . . ?
N507 C23 C11 122(2) . . ?
C37 C23 C11 119(2) . . ?
O9 C24 N2 128(2) . . ?
O9 C24 C10 116(2) . . ?
N2 C24 C10 116(2) . . ?
N6 C25 C102 122(3) . . ?
N6 C25 C45 119(3) . . ?
C102 C25 C45 119(3) . . ?
C40 C26 C505 121.3(18) . . ?
C20 C27 C14 126(2) . . ?
C39 C28 C30 122(2) . . ?
C9 C29 C42 127(2) . . ?
C9 C29 Cl8 117.0(17) . . ?
C42 C29 Cl8 116(2) . . ?
C37 C30 C28 121(2) . . ?
C37 C30 N506 115(2) . . ?
C28 C30 N506 123(2) . . ?
C891 C890 C895 120.0 . . ?
C891 C890 Cl3 119.7(16) . . ?
C895 C890 Cl3 120.3(16) . . ?
C890 C891 C892 120.0 . . ?
C890 C891 N505 116(2) . . ?
C892 C891 N505 124(2) . . ?
C893 C892 C891 120.0 . . ?
C892 C893 C894 120.0 . . ?
C895 C894 C893 120.0 . . ?
C895 C894 C483 118(2) . . ?
C893 C894 C483 122(2) . . ?
C894 C895 C890 120.0 . . ?
C894 C895 N480 123.2(19) . . ?
C890 C895 N480 116.8(19) . . ?
C67 C34 C75 119(2) . . ?
N4 C35 C19 123(2) . . ?
N4 C35 C507 120.4(18) . . ?
C19 C35 C507 116(2) . . ?
C3 C36 O24 135(3) . . ?
C3 C36 C11 114(2) . . ?
O24 C36 C11 111(2) . . ?
C30 C37 C23 121(2) . . ?
C30 C37 Cl2 121(2) . . ?
C23 C37 Cl2 118.0(19) . . ?
O14 C38 C15 124(3) . . ?
O14 C38 C57 121(3) . . ?
C15 C38 C57 115(3) . . ?
C28 C39 C11 118(2) . . ?
C26 C40 C5 120.8(19) . . ?
N504 C42 C29 124(2) . . ?
N504 C42 C15 117(2) . . ?
C29 C42 C15 119(2) . . ?
N502 C43 C8 123(2) . . ?
N502 C43 C20 125.9(18) . . ?
C8 C43 C20 111(2) . . ?
C70 C44 C49 115(3) . . ?
O26 C45 N505 134(3) . . ?
O26 C45 C25 119(3) . . ?
N505 C45 C25 107(3) . . ?
N503 C47 C8 119(2) . . ?
N503 C47 C14 125.8(19) . . ?
C8 C47 C14 116(2) . . ?
O7 C48 N510 124(2) . . ?
O7 C48 C51 127(2) . . ?
N510 C48 C51 109(2) . . ?
C4 C49 C44 122(2) . . ?
C4 C49 N2 117(2) . . ?
C44 C49 N2 121(2) . . ?
N509 C51 C6 127(2) . . ?
N509 C51 C48 119(2) . . ?
C6 C51 C48 114(2) . . ?
C21 C52 C19 117.4(18) . . ?
O5 C54 C6 121(2) . . ?
O5 C54 C5 117(2) . . ?
C6 C54 C5 122(2) . . ?
O14 C55 C61 110(2) . . ?
O6 C56 N7 130(2) . . ?
O6 C56 C18 121(3) . . ?
N7 C56 C18 109(2) . . ?
C38 C57 C10 123(3) . . ?
O503 C58 N506 128(2) . . ?
O503 C58 C485 117(2) . . ?
N506 C58 C485 114(2) . . ?
C751 C752 C753 124(3) . . ?
C116 C61 C55 115(3) . . ?
C116 C61 C523 112(2) . . ?
C55 C61 C523 110(3) . . ?
O5 C63 C80 110.3(18) . . ?
C14 C64 O17 119(2) . . ?
C14 C64 C16 123(3) . . ?
O17 C64 C16 118(2) . . ?
O17 C65 C78 114(2) . . ?
C34 C67 O22 125(3) . . ?
C34 C67 C19 118(2) . . ?
O22 C67 C19 116(2) . . ?
O3 C68 C86 108(3) . . ?
C7 C70 C44 124(3) . . ?
O11 C71 N502 126(2) . . ?
O11 C71 C606 122(2) . . ?
N502 C71 C606 112(2) . . ?
O23 C74 N508 121.2(17) . . ?
O23 C74 C13 120(2) . . ?
N508 C74 C13 119(2) . . ?
N4 C75 C34 127(2) . . ?
N4 C75 C85 116(2) . . ?
C34 C75 C85 117(2) . . ?
O500 C76 C91 111(2) . . ?
O500 C76 C94 102(3) . . ?
C91 C76 C94 110(2) . . ?
O500 C76 C81 107(2) . . ?
C91 C76 C81 116(3) . . ?
C94 C76 C81 110(3) . . ?
C752 C751 C750 121(3) . . ?
C752 C751 N10 125(3) . . ?
C750 C751 N10 114(2) . . ?
C65 C78 C92 113(3) . . ?
C65 C78 C93 105(2) . . ?
C92 C78 C93 111(2) . . ?
C603 C753 C752 116(2) . . ?
C46 C80 C63 110.0(19) . . ?
C46 C80 C90 108(2) . . ?
C63 C80 C90 105.1(18) . . ?
C106 C83 C97 128(3) . . ?
C106 C83 C87 107(3) . . ?
C97 C83 C87 101.7(19) . . ?
O27 C84 C250 110(2) . . ?
O10 C85 O1 122(2) . . ?
O10 C85 C75 126(2) . . ?
O1 C85 C75 112(2) . . ?
C62 C86 C89 111(3) . . ?
C62 C86 C68 108(3) . . ?
C89 C86 C68 106(4) . . ?
O22 C87 C83 107.6(17) . . ?
O501 C95 N10 130(4) . . ?
O501 C95 O500 122(3) . . ?
N10 C95 O500 108(3) . . ?
O502 C98 C103 127(3) . . ?
O24 C99 C110 111(3) . . ?
C25 C102 C500 120(3) . . ?
C112 C103 C98 103(3) . . ?
C112 C103 C522 108(2) . . ?
C98 C103 C522 101(3) . . ?
C107 C110 C99 105(4) . . ?
C107 C110 C104 108(3) . . ?
C99 C110 C104 116(3) . . ?
C84 C250 C760 108(3) . . ?
C84 C250 C251 100.0(16) . . ?
C760 C250 C251 99.4(16) . . ?
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
Cl1 C8 1.713(15) . ?
Cl2 C37 1.668(16) . ?
Cl3 C890 1.672(14) . ?
Cl4 C507 1.644(15) . ?
Cl5 C506 1.709(14) . ?
Cl6 C750 1.590(19) . ?
Cl7 C4 1.678(16) . ?
Cl8 C29 1.692(17) . ?
O1 C85 1.34(2) . ?
O1 C508 1.406(19) . ?
N505 C45 1.34(3) . ?
N505 C891 1.41(2) . ?
O3 C500 1.45(2) . ?
O3 C68 1.45(3) . ?
N503 C18 1.30(2) . ?
N503 C47 1.36(2) . ?
O5 C54 1.37(2) . ?
O5 C63 1.397(19) . ?
O6 C56 1.20(2) . ?
O7 C48 1.19(2) . ?
N507 C23 1.38(2) . ?
N507 C13 1.39(2) . ?
O9 C24 1.22(2) . ?
O10 C85 1.21(2) . ?
O11 C71 1.20(2) . ?
N508 C74 1.30(2) . ?
N508 C505 1.34(2) . ?
N504 C10 1.36(2) . ?
N504 C42 1.36(2) . ?
O14 C38 1.30(3) . ?
O14 C55 1.38(3) . ?
N506 C58 1.35(2) . ?
N506 C30 1.44(2) . ?
N502 C43 1.34(2) . ?
N502 C71 1.36(2) . ?
O17 C64 1.38(2) . ?
O17 C65 1.39(2) . ?
N509 C51 1.29(2) . ?
N509 C1 1.375(16) . ?
N601 C602 1.3900 . ?
N601 C606 1.3900 . ?
C602 C603 1.3900 . ?
C602 C750 1.44(2) . ?
C603 C604 1.3900 . ?
C603 C753 1.39(3) . ?
C604 O27 1.358(16) . ?
C604 C605 1.3900 . ?
C605 C606 1.3900 . ?
C606 C71 1.45(2) . ?
N510 C2 1.34(2) . ?
N510 C48 1.39(2) . ?
C500 C102 1.40(2) . ?
C500 C7 1.41(2) . ?
O22 C67 1.35(2) . ?
O22 C87 1.44(2) . ?
O23 C74 1.28(2) . ?
O24 C36 1.31(2) . ?
O24 C99 1.43(3) . ?
O500 C95 1.37(3) . ?
O500 C76 1.47(3) . ?
O26 C45 1.19(3) . ?
O27 C84 1.39(3) . ?
N480 C485 1.36(2) . ?
N480 C895 1.396(16) . ?
C483 C484 1.31(3) . ?
C483 O502 1.31(3) . ?
C483 C894 1.46(3) . ?
C484 C485 1.37(3) . ?
C485 C58 1.51(2) . ?
N2 C24 1.31(2) . ?
N2 C49 1.44(2) . ?
C503 N6 1.382(15) . ?
C503 C7 1.39(2) . ?
C503 C4 1.410(19) . ?
N4 C75 1.29(2) . ?
N4 C35 1.37(2) . ?
O503 C58 1.25(2) . ?
N6 C25 1.345(19) . ?
N7 C9 1.36(2) . ?
N7 C56 1.36(2) . ?
O502 C98 1.46(3) . ?
N10 C95 1.33(3) . ?
N10 C751 1.41(3) . ?
C507 C2 1.40(2) . ?
C507 C35 1.42(2) . ?
C505 C506 1.40(2) . ?
C505 C26 1.45(2) . ?
C750 C751 1.39(3) . ?
C506 C1 1.390(17) . ?
C1 C5 1.405(18) . ?
C2 C21 1.43(2) . ?
C3 C36 1.25(2) . ?
C3 C13 1.38(2) . ?
C4 C49 1.374(19) . ?
C5 C54 1.41(3) . ?
C5 C40 1.44(2) . ?
C6 C54 1.37(2) . ?
C6 C51 1.43(2) . ?
C7 C70 1.38(2) . ?
C8 C47 1.41(2) . ?
C8 C43 1.44(2) . ?
C9 C29 1.34(2) . ?
C9 C12 1.44(2) . ?
C10 C57 1.42(3) . ?
C10 C24 1.51(3) . ?
C11 C23 1.43(3) . ?
C11 C36 1.47(3) . ?
C11 C39 1.48(3) . ?
C12 C17 1.37(2) . ?
C13 C74 1.45(2) . ?
C14 C64 1.35(3) . ?
C14 C27 1.37(2) . ?
C14 C47 1.41(2) . ?
C15 C38 1.34(3) . ?
C15 C42 1.42(2) . ?
C15 C17 1.45(2) . ?
C16 C64 1.40(2) . ?
C16 C18 1.47(2) . ?
C18 C56 1.55(3) . ?
C19 C35 1.42(2) . ?
C19 C67 1.42(2) . ?
C19 C52 1.45(2) . ?
C20 C27 1.35(2) . ?
C20 C43 1.44(2) . ?
C21 C52 1.35(2) . ?
O501 C95 1.20(3) . ?
C23 C37 1.42(2) . ?
C25 C102 1.40(2) . ?
C25 C45 1.49(3) . ?
C26 C40 1.37(2) . ?
C28 C39 1.37(2) . ?
C28 C30 1.39(3) . ?
C29 C42 1.38(3) . ?
C30 C37 1.37(2) . ?
C890 C891 1.3900 . ?
C890 C895 1.3900 . ?
C891 C892 1.3900 . ?
C892 C893 1.3900 . ?
C893 C894 1.3900 . ?
C894 C895 1.3900 . ?
C34 C67 1.35(2) . ?
C34 C75 1.37(2) . ?
C38 C57 1.36(3) . ?
C44 C70 1.39(2) . ?
C44 C49 1.395(19) . ?
C46 C80 1.49(2) . ?
C48 C51 1.53(3) . ?
C55 C61 1.52(4) . ?
C752 C751 1.35(3) . ?
C752 C753 1.44(3) . ?
C61 C116 1.49(2) . ?
C61 C523 1.52(2) . ?
C62 C86 1.45(4) . ?
C63 C80 1.53(2) . ?
C65 C78 1.45(3) . ?
C68 C86 1.53(4) . ?
C75 C85 1.53(3) . ?
C76 C91 1.53(3) . ?
C76 C94 1.54(3) . ?
C76 C81 1.62(3) . ?
C78 C92 1.55(3) . ?
C78 C93 1.56(2) . ?
C80 C90 1.55(3) . ?
C83 C106 1.50(2) . ?
C83 C97 1.56(2) . ?
C83 C87 1.563(19) . ?
C84 C250 1.538(18) . ?
C86 C89 1.51(5) . ?
C98 C103 1.52(2) . ?
C99 C110 1.54(2) . ?
C103 C112 1.51(2) . ?
C103 C522 1.54(2) . ?
C104 C110 1.554(17) . ?
C107 C110 1.539(18) . ?
C250 C760 1.538(18) . ?
C250 C251 1.728(12) . ?
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
C606 N601 C602 C603 0.0 . . . . ?
C606 N601 C602 C750 176.7(11) . . . . ?
N601 C602 C603 C604 0.0 . . . . ?
C750 C602 C603 C604 -176.5(12) . . . . ?
N601 C602 C603 C753 -179.5(14) . . . . ?
C750 C602 C603 C753 4.0(14) . . . . ?
C602 C603 C604 O27 179.4(11) . . . . ?
C753 C603 C604 O27 -1.1(14) . . . . ?
C602 C603 C604 C605 0.0 . . . . ?
C753 C603 C604 C605 179.5(14) . . . . ?
O27 C604 C605 C606 -179.4(11) . . . . ?
C603 C604 C605 C606 0.0 . . . . ?
C604 C605 C606 N601 0.0 . . . . ?
C604 C605 C606 C71 -178.0(11) . . . . ?
C602 N601 C606 C605 0.0 . . . . ?
C602 N601 C606 C71 178.1(11) . . . . ?
C68 O3 C500 C102 -8(2) . . . . ?
C68 O3 C500 C7 168.4(14) . . . . ?
C603 C604 O27 C84 -173.9(16) . . . . ?
C605 C604 O27 C84 6(2) . . . . ?
O502 C483 C484 C485 178.0(19) . . . . ?
C894 C483 C484 C485 -3(4) . . . . ?
C895 N480 C485 C484 2(2) . . . . ?
C895 N480 C485 C58 -179.7(13) . . . . ?
C483 C484 C485 N480 -1(3) . . . . ?
C483 C484 C485 C58 -180(2) . . . . ?
C7 C503 N6 C25 -1.8(15) . . . . ?
C4 C503 N6 C25 177.2(12) . . . . ?
C484 C483 O502 C98 -32(4) . . . . ?
C894 C483 O502 C98 148(2) . . . . ?
C74 N508 C505 C506 166.5(15) . . . . ?
C74 N508 C505 C26 -17(2) . . . . ?
N601 C602 C750 C751 179.5(12) . . . . ?
C603 C602 C750 C751 -3.9(19) . . . . ?
N601 C602 C750 Cl6 1.1(16) . . . . ?
C603 C602 C750 Cl6 177.7(7) . . . . ?
N508 C505 C506 C1 179.1(13) . . . . ?
C26 C505 C506 C1 2(2) . . . . ?
N508 C505 C506 Cl5 -1.8(19) . . . . ?
C26 C505 C506 Cl5 -178.7(10) . . . . ?
C51 N509 C1 C506 -180.0(13) . . . . ?
C51 N509 C1 C5 0(2) . . . . ?
C505 C506 C1 N509 177.5(14) . . . . ?
Cl5 C506 C1 N509 -1.7(18) . . . . ?
C505 C506 C1 C5 -3(2) . . . . ?
Cl5 C506 C1 C5 178.3(10) . . . . ?
C48 N510 C2 C507 169.7(14) . . . . ?
C48 N510 C2 C21 -8(2) . . . . ?
C35 C507 C2 N510 -178.5(14) . . . . ?
Cl4 C507 C2 N510 2(2) . . . . ?
C35 C507 C2 C21 -1(2) . . . . ?
Cl4 C507 C2 C21 -179.6(11) . . . . ?
N6 C503 C4 C49 -179.4(14) . . . . ?
C7 C503 C4 C49 -0.4(16) . . . . ?
N6 C503 C4 Cl7 1.9(15) . . . . ?
C7 C503 C4 Cl7 -179.0(10) . . . . ?
N509 C1 C5 C54 2(2) . . . . ?
C506 C1 C5 C54 -178.2(12) . . . . ?
N509 C1 C5 C40 -179.5(14) . . . . ?
C506 C1 C5 C40 1(2) . . . . ?
N6 C503 C7 C70 176.3(16) . . . . ?
C4 C503 C7 C70 -2.7(17) . . . . ?
N6 C503 C7 C500 1.4(17) . . . . ?
C4 C503 C7 C500 -177.6(14) . . . . ?
C102 C500 C7 C70 -176.0(18) . . . . ?
O3 C500 C7 C70 8(2) . . . . ?
C102 C500 C7 C503 -1(2) . . . . ?
O3 C500 C7 C503 -177.7(12) . . . . ?
C56 N7 C9 C29 169.7(16) . . . . ?
C56 N7 C9 C12 -10(2) . . . . ?
C42 N504 C10 C57 -2(2) . . . . ?
C42 N504 C10 C24 179.9(14) . . . . ?
C29 C9 C12 C17 -1(2) . . . . ?
N7 C9 C12 C17 178.5(14) . . . . ?
C36 C3 C13 N507 -7(3) . . . . ?
C36 C3 C13 C74 178.7(17) . . . . ?
C23 N507 C13 C3 5(2) . . . . ?
C23 N507 C13 C74 179.7(12) . . . . ?
C9 C12 C17 C15 2(2) . . . . ?
C38 C15 C17 C12 -178.2(15) . . . . ?
C42 C15 C17 C12 -2(2) . . . . ?
C47 N503 C18 C16 5(2) . . . . ?
C47 N503 C18 C56 178.0(12) . . . . ?
C64 C16 C18 N503 -3(2) . . . . ?
C64 C16 C18 C56 -176.1(13) . . . . ?
N510 C2 C21 C52 178.1(16) . . . . ?
C507 C2 C21 C52 0(2) . . . . ?
C13 N507 C23 C37 178.5(13) . . . . ?
C13 N507 C23 C11 -2(2) . . . . ?
C36 C11 C23 N507 0(2) . . . . ?
C39 C11 C23 N507 180.0(14) . . . . ?
C36 C11 C23 C37 -179.9(15) . . . . ?
C39 C11 C23 C37 0(2) . . . . ?
C49 N2 C24 O9 0(3) . . . . ?
C49 N2 C24 C10 179.8(14) . . . . ?
N504 C10 C24 O9 175.3(14) . . . . ?
C57 C10 C24 O9 -2(3) . . . . ?
N504 C10 C24 N2 -5(2) . . . . ?
C57 C10 C24 N2 178.0(15) . . . . ?
C503 N6 C25 C102 2.0(19) . . . . ?
C503 N6 C25 C45 -178.2(15) . . . . ?
N508 C505 C26 C40 -176.7(13) . . . . ?
C506 C505 C26 C40 0(2) . . . . ?
C43 C20 C27 C14 -1(2) . . . . ?
C64 C14 C27 C20 -177.4(16) . . . . ?
C47 C14 C27 C20 1(2) . . . . ?
N7 C9 C29 C42 -178.6(14) . . . . ?
C12 C9 C29 C42 1(3) . . . . ?
N7 C9 C29 Cl8 2(2) . . . . ?
C12 C9 C29 Cl8 -178.7(10) . . . . ?
C39 C28 C30 C37 -1(3) . . . . ?
C39 C28 C30 N506 176.9(16) . . . . ?
C58 N506 C30 C37 173.1(14) . . . . ?
C58 N506 C30 C28 -5(2) . . . . ?
C895 C890 C891 C892 0.0 . . . . ?
Cl3 C890 C891 C892 178.9(9) . . . . ?
C895 C890 C891 N505 -178.5(12) . . . . ?
Cl3 C890 C891 N505 0.4(11) . . . . ?
C45 N505 C891 C890 167.5(13) . . . . ?
C45 N505 C891 C892 -11(2) . . . . ?
C890 C891 C892 C893 0.0 . . . . ?
N505 C891 C892 C893 178.3(13) . . . . ?
C891 C892 C893 C894 0.0 . . . . ?
C892 C893 C894 C895 0.0 . . . . ?
C892 C893 C894 C483 -175.1(15) . . . . ?
C484 C483 C894 C895 6(2) . . . . ?
O502 C483 C894 C895 -175.0(14) . . . . ?
C484 C483 C894 C893 -179.2(15) . . . . ?
O502 C483 C894 C893 0(2) . . . . ?
C893 C894 C895 C890 0.0 . . . . ?
C483 C894 C895 C890 175.3(14) . . . . ?
C893 C894 C895 N480 179.2(13) . . . . ?
C483 C894 C895 N480 -5.5(15) . . . . ?
C891 C890 C895 C894 0.0 . . . . ?
Cl3 C890 C895 C894 -178.9(9) . . . . ?
C891 C890 C895 N480 -179.2(12) . . . . ?
Cl3 C890 C895 N480 1.9(11) . . . . ?
C485 N480 C895 C894 1.8(18) . . . . ?
C485 N480 C895 C890 -179.0(12) . . . . ?
C75 N4 C35 C19 -4(2) . . . . ?
C75 N4 C35 C507 178.0(15) . . . . ?
C67 C19 C35 N4 1(2) . . . . ?
C52 C19 C35 N4 -177.3(14) . . . . ?
C67 C19 C35 C507 179.0(14) . . . . ?
C52 C19 C35 C507 0(2) . . . . ?
C2 C507 C35 N4 178.0(14) . . . . ?
Cl4 C507 C35 N4 -3(2) . . . . ?
C2 C507 C35 C19 0(2) . . . . ?
Cl4 C507 C35 C19 179.3(10) . . . . ?
C13 C3 C36 O24 -179.4(18) . . . . ?
C13 C3 C36 C11 5(3) . . . . ?
C99 O24 C36 C3 -11(3) . . . . ?
C99 O24 C36 C11 164.6(19) . . . . ?
C23 C11 C36 C3 -2(2) . . . . ?
C39 C11 C36 C3 178.7(16) . . . . ?
C23 C11 C36 O24 -178.4(14) . . . . ?
C39 C11 C36 O24 2(2) . . . . ?
C28 C30 C37 C23 0(2) . . . . ?
N506 C30 C37 C23 -178.4(13) . . . . ?
C28 C30 C37 Cl2 179.7(13) . . . . ?
N506 C30 C37 Cl2 2(2) . . . . ?
N507 C23 C37 C30 -179.3(14) . . . . ?
C11 C23 C37 C30 1(2) . . . . ?
N507 C23 C37 Cl2 0.6(19) . . . . ?
C11 C23 C37 Cl2 -179.2(11) . . . . ?
C55 O14 C38 C15 179.9(18) . . . . ?
C55 O14 C38 C57 0(3) . . . . ?
C42 C15 C38 O14 -177.1(15) . . . . ?
C17 C15 C38 O14 -2(3) . . . . ?
C42 C15 C38 C57 3(3) . . . . ?
C17 C15 C38 C57 178.1(16) . . . . ?
C30 C28 C39 C11 1(3) . . . . ?
C23 C11 C39 C28 -1(2) . . . . ?
C36 C11 C39 C28 178.7(17) . . . . ?
C505 C26 C40 C5 -2(2) . . . . ?
C1 C5 C40 C26 2(2) . . . . ?
C54 C5 C40 C26 -179.7(13) . . . . ?
C10 N504 C42 C29 -178.1(14) . . . . ?
C10 N504 C42 C15 4(2) . . . . ?
C9 C29 C42 N504 180.0(16) . . . . ?
Cl8 C29 C42 N504 0(2) . . . . ?
C9 C29 C42 C15 -2(3) . . . . ?
Cl8 C29 C42 C15 178.0(11) . . . . ?
C38 C15 C42 N504 -4(2) . . . . ?
C17 C15 C42 N504 -179.3(14) . . . . ?
C38 C15 C42 C29 177.7(16) . . . . ?
C17 C15 C42 C29 2(2) . . . . ?
C71 N502 C43 C8 173.2(13) . . . . ?
C71 N502 C43 C20 -4(2) . . . . ?
C47 C8 C43 N502 -178.7(14) . . . . ?
Cl1 C8 C43 N502 0.3(18) . . . . ?
C47 C8 C43 C20 -1(2) . . . . ?
Cl1 C8 C43 C20 177.6(10) . . . . ?
C27 C20 C43 N502 178.0(14) . . . . ?
C27 C20 C43 C8 1(2) . . . . ?
C891 N505 C45 O26 4(3) . . . . ?
C891 N505 C45 C25 -174.5(14) . . . . ?
N6 C25 C45 O26 166.9(16) . . . . ?
C102 C25 C45 O26 -13(3) . . . . ?
N6 C25 C45 N505 -14(2) . . . . ?
C102 C25 C45 N505 165.3(15) . . . . ?
C18 N503 C47 C8 177.5(13) . . . . ?
C18 N503 C47 C14 -2(2) . . . . ?
C43 C8 C47 N503 -178.1(12) . . . . ?
Cl1 C8 C47 N503 2.9(18) . . . . ?
C43 C8 C47 C14 2(2) . . . . ?
Cl1 C8 C47 C14 -177.4(10) . . . . ?
C64 C14 C47 N503 -3(2) . . . . ?
C27 C14 C47 N503 178.6(13) . . . . ?
C64 C14 C47 C8 177.3(13) . . . . ?
C27 C14 C47 C8 -1(2) . . . . ?
C2 N510 C48 O7 1(3) . . . . ?
C2 N510 C48 C51 179.2(15) . . . . ?
C503 C4 C49 C44 2(2) . . . . ?
Cl7 C4 C49 C44 -179.8(12) . . . . ?
C503 C4 C49 N2 -179.5(12) . . . . ?
Cl7 C4 C49 N2 -1(2) . . . . ?
C70 C44 C49 C4 0(2) . . . . ?
C70 C44 C49 N2 -178.6(16) . . . . ?
C24 N2 C49 C4 178.5(14) . . . . ?
C24 N2 C49 C44 -3(3) . . . . ?
C1 N509 C51 C6 -2(2) . . . . ?
C1 N509 C51 C48 178.3(13) . . . . ?
C54 C6 C51 N509 1(2) . . . . ?
C54 C6 C51 C48 -178.8(13) . . . . ?
O7 C48 C51 N509 176.8(15) . . . . ?
N510 C48 C51 N509 -1.1(19) . . . . ?
O7 C48 C51 C6 -3(2) . . . . ?
N510 C48 C51 C6 178.8(12) . . . . ?
C2 C21 C52 C19 0(2) . . . . ?
C35 C19 C52 C21 -1(2) . . . . ?
C67 C19 C52 C21 -179.2(15) . . . . ?
C63 O5 C54 C6 0(2) . . . . ?
C63 O5 C54 C5 176.9(13) . . . . ?
C51 C6 C54 O5 177.4(12) . . . . ?
C51 C6 C54 C5 1(2) . . . . ?
C1 C5 C54 O5 -178.8(12) . . . . ?
C40 C5 C54 O5 2(2) . . . . ?
C1 C5 C54 C6 -2(2) . . . . ?
C40 C5 C54 C6 179.1(14) . . . . ?
C38 O14 C55 C61 178(2) . . . . ?
C9 N7 C56 O6 -1(3) . . . . ?
C9 N7 C56 C18 -176.0(13) . . . . ?
N503 C18 C56 O6 172.4(15) . . . . ?
C16 C18 C56 O6 -14(2) . . . . ?
N503 C18 C56 N7 -12.1(19) . . . . ?
C16 C18 C56 N7 161.2(14) . . . . ?
O14 C38 C57 C10 178.4(15) . . . . ?
C15 C38 C57 C10 -1(3) . . . . ?
N504 C10 C57 C38 1(3) . . . . ?
C24 C10 C57 C38 178.7(18) . . . . ?
C30 N506 C58 O503 -6(3) . . . . ?
C30 N506 C58 C485 179.6(15) . . . . ?
N480 C485 C58 O503 -179.1(15) . . . . ?
C484 C485 C58 O503 0(3) . . . . ?
N480 C485 C58 N506 -4(2) . . . . ?
C484 C485 C58 N506 174.3(16) . . . . ?
O14 C55 C61 C116 -176(2) . . . . ?
O14 C55 C61 C523 -49(3) . . . . ?
C54 O5 C63 C80 -173.4(15) . . . . ?
C27 C14 C64 O17 5(2) . . . . ?
C47 C14 C64 O17 -172.9(14) . . . . ?
C27 C14 C64 C16 -176.4(15) . . . . ?
C47 C14 C64 C16 5(2) . . . . ?
C65 O17 C64 C14 169.2(16) . . . . ?
C65 O17 C64 C16 -9(2) . . . . ?
C18 C16 C64 C14 -3(2) . . . . ?
C18 C16 C64 O17 175.6(13) . . . . ?
C64 O17 C65 C78 -165.3(18) . . . . ?
C75 C34 C67 O22 179.5(15) . . . . ?
C75 C34 C67 C19 -5(2) . . . . ?
C87 O22 C67 C34 -12(3) . . . . ?
C87 O22 C67 C19 172.6(17) . . . . ?
C35 C19 C67 C34 3(2) . . . . ?
C52 C19 C67 C34 -177.9(15) . . . . ?
C35 C19 C67 O22 179.4(13) . . . . ?
C52 C19 C67 O22 -2(2) . . . . ?
C500 O3 C68 C86 -177.9(18) . . . . ?
C503 C7 C70 C44 5(3) . . . . ?
C500 C7 C70 C44 179.4(16) . . . . ?
C49 C44 C70 C7 -3(3) . . . . ?
C43 N502 C71 O11 -2(3) . . . . ?
C43 N502 C71 C606 176.3(13) . . . . ?
C605 C606 C71 O11 -1(2) . . . . ?
N601 C606 C71 O11 -178.7(14) . . . . ?
C605 C606 C71 N502 -178.7(9) . . . . ?
N601 C606 C71 N502 3.2(15) . . . . ?
C505 N508 C74 O23 1(3) . . . . ?
C505 N508 C74 C13 -179.9(13) . . . . ?
C3 C13 C74 O23 -11(2) . . . . ?
N507 C13 C74 O23 174.1(14) . . . . ?
C3 C13 C74 N508 169.6(15) . . . . ?
N507 C13 C74 N508 -5.3(19) . . . . ?
C35 N4 C75 C34 3(3) . . . . ?
C35 N4 C75 C85 -175.5(13) . . . . ?
C67 C34 C75 N4 2(3) . . . . ?
C67 C34 C75 C85 -179.7(15) . . . . ?
C95 O500 C76 C91 60(3) . . . . ?
C95 O500 C76 C94 177(2) . . . . ?
C95 O500 C76 C81 -67(3) . . . . ?
C753 C752 C751 C750 2(3) . . . . ?
C753 C752 C751 N10 -179.3(19) . . . . ?
C602 C750 C751 C752 1(3) . . . . ?
Cl6 C750 C751 C752 179.2(14) . . . . ?
C602 C750 C751 N10 -177.9(14) . . . . ?
Cl6 C750 C751 N10 0(2) . . . . ?
C95 N10 C751 C752 11(3) . . . . ?
C95 N10 C751 C750 -170.3(19) . . . . ?
O17 C65 C78 C92 -176(2) . . . . ?
O17 C65 C78 C93 62(3) . . . . ?
C604 C603 C753 C752 179.5(13) . . . . ?
C602 C603 C753 C752 -1(2) . . . . ?
C751 C752 C753 C603 -2(3) . . . . ?
O5 C63 C80 C46 -176.1(17) . . . . ?
O5 C63 C80 C90 68(2) . . . . ?
C604 O27 C84 C250 -178.2(17) . . . . ?
C508 O1 C85 O10 -4(3) . . . . ?
C508 O1 C85 C75 175.3(13) . . . . ?
N4 C75 C85 O10 170(2) . . . . ?
C34 C75 C85 O10 -9(3) . . . . ?
N4 C75 C85 O1 -9(2) . . . . ?
C34 C75 C85 O1 172.2(15) . . . . ?
O3 C68 C86 C62 61(3) . . . . ?
O3 C68 C86 C89 -180(2) . . . . ?
C67 O22 C87 C83 -165.6(16) . . . . ?
C106 C83 C87 O22 156(3) . . . . ?
C97 C83 C87 O22 -68(2) . . . . ?
C751 N10 C95 O501 -2(4) . . . . ?
C751 N10 C95 O500 177.4(17) . . . . ?
C76 O500 C95 O501 7(4) . . . . ?
C76 O500 C95 N10 -172.0(19) . . . . ?
C483 O502 C98 C103 -121(3) . . . . ?
C36 O24 C99 C110 -152(2) . . . . ?
N6 C25 C102 C500 -2(2) . . . . ?
C45 C25 C102 C500 178.3(16) . . . . ?
C7 C500 C102 C25 2(2) . . . . ?
O3 C500 C102 C25 177.4(15) . . . . ?
O502 C98 C103 C112 67(4) . . . . ?
O502 C98 C103 C522 -44(4) . . . . ?
O24 C99 C110 C107 -71(4) . . . . ?
O24 C99 C110 C104 48(5) . . . . ?
O27 C84 C250 C760 -162(2) . . . . ?
O27 C84 C250 C251 -59(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653170
