#------------------------------------------------------------------------------
#$Date: 2020-04-10 01:54:30 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134640.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_4134640
loop_
_publ_author_name
'Chen, Xu-Lang'
'Shen, Yun-Jia'
'Gao, Chao'
'Yang, Jian'
'Sun, Xin'
'Zhang, Xin'
'Yang, Yu-Dong'
'Wei, Gong-Ping'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
'Gong, Han-Yuan'
_publ_section_title
;
 Regulating the Structures of Self-Assembled Mechanically Interlocked
 Moleculecular Constructs via Dianion Precursor Substituent Effects.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13473
_journal_year                    2020
_chemical_formula_sum            'C57 H55 Cl8 N11 O16'
_chemical_formula_weight         1433.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.49(3)
_cell_angle_beta                 96.84(3)
_cell_angle_gamma                93.45(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7670(18)
_cell_length_b                   17.488(3)
_cell_length_c                   20.607(4)
_cell_measurement_reflns_used    10924
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.005
_cell_volume                     3100.9(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37204
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.005
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8777
_reflns_number_total             10924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_012.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4134640
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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
N1 N -0.2649(6) 0.7622(3) 0.5329(2) 0.0261(11) Uani 1 1 d . . . . .
N2 N -0.1031(6) 0.8090(3) 0.4754(2) 0.0265(11) Uani 1 1 d . . . . .
N3 N 0.0088(5) 0.7475(3) 0.3887(2) 0.0225(10) Uani 1 1 d . . . . .
N4 N 0.1127(5) 0.6766(3) 0.3039(2) 0.0241(10) Uani 1 1 d . . . . .
N5 N 0.0791(5) 0.5541(3) 0.2692(2) 0.0241(10) Uani 1 1 d . . . . .
N6 N 1.2687(5) 0.7372(3) -0.0459(2) 0.0248(11) Uani 1 1 d . . . . .
N7 N 1.1125(6) 0.6835(3) 0.0115(2) 0.0252(11) Uani 1 1 d . . . . .
N8 N 0.9975(6) 0.7407(3) 0.0990(2) 0.0255(11) Uani 1 1 d . . . . .
N9 N 0.8900(6) 0.8071(3) 0.1853(2) 0.0246(11) Uani 1 1 d . . . . .
N10 N 0.9199(6) 0.9285(3) 0.2242(2) 0.0266(11) Uani 1 1 d . . . . .
N11 N 0.8570(7) 0.2552(3) 0.2937(3) 0.0399(14) Uani 1 1 d . . . . .
Cl1 Cl 0.43647(18) 0.13965(8) 0.60106(7) 0.0296(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64233(17) 0.16484(8) 0.48940(7) 0.0294(3) Uani 1 1 d . . . . .
Cl5 Cl 0.42466(18) 0.62925(9) 0.10813(7) 0.0329(4) Uani 1 1 d . . . . .
Cl6 Cl 0.62609(18) 0.67042(8) -0.00022(7) 0.0312(3) Uani 1 1 d . . . . .
Cl7 Cl 0.80667(18) 0.41985(9) 0.49328(8) 0.0372(4) Uani 1 1 d . . . . .
Cl8 Cl 0.60447(18) 0.39529(9) 0.60524(7) 0.0335(4) Uani 1 1 d . . . . .
Cl13 Cl 0.19084(18) 0.07842(10) 0.00528(8) 0.0371(4) Uani 1 1 d . . . . .
Cl14 Cl 0.40352(18) 0.11092(9) -0.10136(7) 0.0321(4) Uani 1 1 d . . . . .
C1 C -0.1925(7) 0.7459(3) 0.4806(3) 0.0244(12) Uani 1 1 d . . . . .
H1A H -0.202001 0.699176 0.452555 0.029 Uiso 1 1 calc R U . . .
C2 C -0.2212(7) 0.8366(3) 0.5628(3) 0.0298(14) Uani 1 1 d . . . . .
H2A H -0.254089 0.861423 0.600783 0.036 Uiso 1 1 calc R U . . .
C3 C -0.1211(8) 0.8665(4) 0.5259(3) 0.0340(15) Uani 1 1 d . . . . .
H3A H -0.073357 0.916402 0.533245 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0104(7) 0.8155(3) 0.4227(3) 0.0249(12) Uani 1 1 d . . . . .
C5 C 0.0502(7) 0.8858(3) 0.4111(3) 0.0294(14) Uani 1 1 d . . . . .
H5A H 0.031031 0.931543 0.436234 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1405(7) 0.8862(3) 0.3610(3) 0.0315(14) Uani 1 1 d . . . . .
H6A H 0.185809 0.932552 0.352247 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1637(7) 0.8169(3) 0.3234(3) 0.0273(13) Uani 1 1 d . . . . .
H7A H 0.223245 0.815308 0.288879 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0936(6) 0.7503(3) 0.3402(3) 0.0232(12) Uani 1 1 d . . . . .
C9 C 0.0302(6) 0.6101(3) 0.3090(3) 0.0228(12) Uani 1 1 d . . . . .
H9A H -0.047074 0.604899 0.335678 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2147(8) 0.6601(3) 0.2583(3) 0.0327(14) Uani 1 1 d . . . . .
H10A H 0.284059 0.695421 0.244937 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1948(7) 0.5841(3) 0.2370(3) 0.0311(14) Uani 1 1 d . . . . .
H11A H 0.248244 0.556637 0.206469 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0244(7) 0.4716(3) 0.2613(3) 0.0272(13) Uani 1 1 d . . . . .
H12A H 0.031430 0.448123 0.216538 0.033 Uiso 1 1 calc R U . . .
H12B H -0.082994 0.467104 0.268391 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1173(7) 0.4285(3) 0.3091(3) 0.0231(12) Uani 1 1 d . . . . .
C14 C 0.0703(7) 0.4229(3) 0.3704(3) 0.0292(13) Uani 1 1 d . . . . .
H14A H -0.014983 0.447617 0.382691 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1512(7) 0.3800(3) 0.4135(3) 0.0293(13) Uani 1 1 d . . . . .
H15A H 0.119586 0.376575 0.454565 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2781(7) 0.3424(3) 0.3960(3) 0.0251(12) Uani 1 1 d . . . . .
C17 C 0.3256(7) 0.3499(3) 0.3350(3) 0.0299(14) Uani 1 1 d . . . . .
H17A H 0.410685 0.325112 0.322651 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2482(7) 0.3935(4) 0.2926(3) 0.0347(15) Uani 1 1 d . . . . .
H18A H 0.283839 0.399520 0.252696 0.042 Uiso 1 1 calc R U . . .
C19 C -0.3658(7) 0.7053(3) 0.5586(3) 0.0266(13) Uani 1 1 d . . . . .
H19A H -0.422657 0.671072 0.521660 0.032 Uiso 1 1 calc R U . . .
H19B H -0.439984 0.732668 0.582240 0.032 Uiso 1 1 calc R U . . .
C20 C 1.1947(7) 0.7490(3) 0.0066(3) 0.0275(13) Uani 1 1 d . . . . .
H20A H 1.199225 0.795122 0.035153 0.033 Uiso 1 1 calc R U . . .
C21 C 1.2329(7) 0.6619(4) -0.0755(3) 0.0325(14) Uani 1 1 d . . . . .
H21A H 1.269333 0.638316 -0.113112 0.039 Uiso 1 1 calc R U . . .
C22 C 1.1361(8) 0.6290(4) -0.0399(3) 0.0369(15) Uani 1 1 d . . . . .
H22A H 1.092551 0.578291 -0.048372 0.044 Uiso 1 1 calc R U . . .
C23 C 1.0201(7) 0.6751(3) 0.0636(3) 0.0250(12) Uani 1 1 d . . . . .
C24 C 0.9638(8) 0.6027(3) 0.0737(3) 0.0328(14) Uani 1 1 d . . . . .
H24A H 0.984954 0.558122 0.047595 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8751(7) 0.5994(3) 0.1241(3) 0.0309(14) Uani 1 1 d . . . . .
H25A H 0.833556 0.551847 0.132083 0.037 Uiso 1 1 calc R U . . .
C26 C 0.8474(7) 0.6658(3) 0.1628(3) 0.0306(14) Uani 1 1 d . . . . .
H26A H 0.789307 0.664707 0.197659 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9106(7) 0.7349(3) 0.1472(3) 0.0246(12) Uani 1 1 d . . . . .
C28 C 0.9677(7) 0.8747(3) 0.1814(3) 0.0248(12) Uani 1 1 d . . . . .
H28A H 1.041741 0.882386 0.153685 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7891(7) 0.8199(3) 0.2323(3) 0.0270(13) Uani 1 1 d . . . . .
H29A H 0.722219 0.782941 0.244954 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8063(7) 0.8953(3) 0.2558(3) 0.0293(13) Uani 1 1 d . . . . .
H30A H 0.752526 0.920683 0.287279 0.035 Uiso 1 1 calc R U . . .
C31 C 0.9724(7) 1.0116(3) 0.2353(3) 0.0289(13) Uani 1 1 d . . . . .
H31A H 1.080015 1.017240 0.228727 0.035 Uiso 1 1 calc R U . . .
H31B H 0.964438 1.032307 0.280640 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8803(7) 1.0577(3) 0.1898(3) 0.0276(13) Uani 1 1 d . . . . .
C33 C 0.9382(8) 1.0773(4) 0.1343(3) 0.0342(15) Uani 1 1 d . . . . .
H33A H 1.030487 1.058818 0.123441 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8606(7) 1.1241(4) 0.0946(3) 0.0363(15) Uani 1 1 d . . . . .
H34A H 0.901291 1.137370 0.057541 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7229(7) 1.1512(3) 0.1100(3) 0.0236(12) Uani 1 1 d . . . . .
C36 C 0.6602(7) 1.1293(3) 0.1644(3) 0.0284(13) Uani 1 1 d . . . . .
H36A H 0.565639 1.145822 0.174208 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7398(7) 1.0825(3) 0.2037(3) 0.0288(13) Uani 1 1 d . . . . .
H37A H 0.697984 1.067719 0.240005 0.035 Uiso 1 1 calc R U . . .
C38 C 1.3679(7) 0.7965(3) -0.0695(3) 0.0301(14) Uani 1 1 d . . . . .
H38A H 1.438989 0.770818 -0.096147 0.036 Uiso 1 1 calc R U . . .
H38B H 1.428276 0.827777 -0.031788 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3017(7) -0.0219(3) 0.6021(3) 0.0286(13) Uani 1 1 d . . . . .
C40 C 0.4062(6) -0.0112(3) 0.5498(3) 0.0217(12) Uani 1 1 d . . . . .
C41 C 0.4718(7) 0.0621(3) 0.5451(2) 0.0223(12) Uani 1 1 d . . . . .
C42 C 0.5641(7) 0.0732(3) 0.4959(3) 0.0240(12) Uani 1 1 d . . . . .
C43 C 0.3035(7) -0.0321(3) 0.1009(3) 0.0249(13) Uani 1 1 d . . . . .
C44 C 0.4041(6) -0.0140(3) 0.0483(3) 0.0189(11) Uani 1 1 d . . . . .
C45 C 0.3616(7) 0.0347(3) 0.0028(3) 0.0251(12) Uani 1 1 d . . . . .
C46 C 0.4565(7) 0.0487(3) -0.0452(3) 0.0237(12) Uani 1 1 d . . . . .
C47 C 0.3018(7) 0.4609(3) 0.0989(3) 0.0271(13) Uani 1 1 d . . . . .
C48 C 0.4066(6) 0.4819(3) 0.0483(3) 0.0213(12) Uani 1 1 d . . . . .
C49 C 0.4644(7) 0.5570(3) 0.0482(3) 0.0254(13) Uani 1 1 d . . . . .
C50 C 0.5580(7) 0.5750(3) 0.0007(3) 0.0253(13) Uani 1 1 d . . . . .
C51 C 0.6873(7) 0.5250(3) 0.3941(3) 0.0264(13) Uani 1 1 d . . . . .
C52 C 0.5896(7) 0.5111(3) 0.4494(3) 0.0239(12) Uani 1 1 d . . . . .
C53 C 0.6365(7) 0.4646(3) 0.4966(3) 0.0250(12) Uani 1 1 d . . . . .
C54 C 0.5474(7) 0.4539(3) 0.5466(3) 0.0257(13) Uani 1 1 d . . . . .
C55 C 0.9481(9) 0.2582(4) 0.2485(4) 0.051(2) Uani 1 1 d . . . . .
H55A H 1.035063 0.230221 0.250661 0.061 Uiso 1 1 calc R U . . .
C56 C 0.7172(10) 0.2960(5) 0.2902(5) 0.074(3) Uani 1 1 d . . . . .
H56A H 0.663599 0.287910 0.327029 0.111 Uiso 1 1 calc R U . . .
H56B H 0.743600 0.350329 0.291511 0.111 Uiso 1 1 calc R U . . .
H56C H 0.652241 0.276782 0.249833 0.111 Uiso 1 1 calc R U . . .
C57 C 0.8873(12) 0.2098(5) 0.3468(4) 0.077(3) Uani 1 1 d . . . . .
H57A H 0.807623 0.214951 0.374913 0.115 Uiso 1 1 calc R U . . .
H57B H 0.889319 0.156403 0.328892 0.115 Uiso 1 1 calc R U . . .
H57C H 0.985057 0.227760 0.371978 0.115 Uiso 1 1 calc R U . . .
O1 O 0.1606(5) -0.0211(3) 0.5856(2) 0.0394(11) Uani 1 1 d . . . . .
O1W O 0.6271(6) 0.0498(3) 0.7356(2) 0.0459(12) Uani 1 1 d D . . . .
H1WB H 0.653(8) 0.027(4) 0.775(2) 0.069 Uiso 1 1 d D U . . .
H1WA H 0.544(6) 0.018(3) 0.709(3) 0.069 Uiso 1 1 d D U . . .
O2 O 0.3685(5) -0.0312(2) 0.65805(19) 0.0349(10) Uani 1 1 d . . . . .
O2W O 0.1561(10) 0.2811(3) 0.1244(3) 0.094(3) Uani 1 1 d D . . . .
H2WB H 0.094(11) 0.299(5) 0.158(4) 0.140 Uiso 1 1 d D U . . .
H2WA H 0.191(12) 0.326(3) 0.106(5) 0.140 Uiso 1 1 d D U . . .
O3 O 0.3091(5) 0.0188(2) 0.15044(19) 0.0274(9) Uani 1 1 d . . . . .
O3W O 0.6433(6) 0.5081(4) 0.2169(3) 0.0700(18) Uani 1 1 d D . . . .
H3WB H 0.547(5) 0.484(5) 0.194(3) 0.105 Uiso 1 1 d D U . . .
H3WA H 0.639(9) 0.509(6) 0.2632(9) 0.105 Uiso 1 1 d D U . . .
O4 O 0.2261(5) -0.0951(2) 0.0910(2) 0.0346(10) Uani 1 1 d . . . . .
O4W O 0.6397(7) 0.6637(3) 0.2857(3) 0.0606(15) Uani 1 1 d D . . . .
H4WB H 0.665(10) 0.656(4) 0.3308(11) 0.091 Uiso 1 1 d D U . . .
H4WA H 0.640(11) 0.615(2) 0.259(3) 0.091 Uiso 1 1 d D U . . .
O5 O 0.3672(6) 0.4401(3) 0.1496(2) 0.0491(13) Uani 1 1 d . . . . .
O5W O 0.3699(7) 0.8022(3) 0.1967(3) 0.0565(15) Uani 1 1 d D . . . .
H5WB H 0.390(10) 0.8533(17) 0.221(3) 0.085 Uiso 1 1 d D U . . .
H5WA H 0.339(10) 0.807(4) 0.1514(12) 0.085 Uiso 1 1 d D U . . .
O6 O 0.1643(5) 0.4679(3) 0.0841(2) 0.0469(13) Uani 1 1 d . . . . .
O6W O 0.4251(8) 0.1532(3) 0.3264(3) 0.0670(17) Uani 1 1 d D . . . .
H6WB H 0.380(10) 0.158(5) 0.2824(16) 0.101 Uiso 1 1 d D U . . .
H6WA H 0.495(8) 0.113(4) 0.323(4) 0.101 Uiso 1 1 d D U . . .
O7 O 0.7687(5) 0.5883(2) 0.4018(2) 0.0334(10) Uani 1 1 d . . . . .
O7W O 0.3033(7) 0.1752(3) 0.1995(3) 0.0681(18) Uani 1 1 d D . . . .
H7WB H 0.265(11) 0.215(3) 0.176(3) 0.102 Uiso 1 1 d D U . . .
H7WA H 0.289(11) 0.127(2) 0.170(3) 0.102 Uiso 1 1 d D U . . .
O8 O 0.6752(5) 0.4729(2) 0.3458(2) 0.0351(10) Uani 1 1 d . . . . .
O9 O 0.9217(7) 0.2991(3) 0.2002(3) 0.0594(15) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 N1 C2 110.1(5) . . ?
C1 N1 C19 124.1(5) . . ?
C2 N1 C19 125.5(5) . . ?
C1 N2 C3 109.1(5) . . ?
C1 N2 C4 124.3(5) . . ?
C3 N2 C4 126.6(5) . . ?
C8 N3 C4 115.3(5) . . ?
C9 N4 C10 108.4(5) . . ?
C9 N4 C8 124.2(5) . . ?
C10 N4 C8 127.4(5) . . ?
C9 N5 C11 109.5(5) . . ?
C9 N5 C12 125.8(5) . . ?
C11 N5 C12 124.6(5) . . ?
C20 N6 C21 108.5(5) . . ?
C20 N6 C38 125.1(5) . . ?
C21 N6 C38 126.3(5) . . ?
C20 N7 C22 108.1(5) . . ?
C20 N7 C23 123.5(5) . . ?
C22 N7 C23 128.4(5) . . ?
C23 N8 C27 115.7(5) . . ?
C28 N9 C29 108.5(5) . . ?
C28 N9 C27 124.6(5) . . ?
C29 N9 C27 126.9(5) . . ?
C28 N10 C30 109.3(5) . . ?
C28 N10 C31 126.1(5) . . ?
C30 N10 C31 124.6(5) . . ?
C55 N11 C57 121.9(8) . . ?
C55 N11 C56 120.0(7) . . ?
C57 N11 C56 118.1(7) . . ?
N1 C1 N2 107.4(5) . . ?
N1 C1 H1A 126.3 . . ?
N2 C1 H1A 126.3 . . ?
C3 C2 N1 106.4(5) . . ?
C3 C2 H2A 126.8 . . ?
N1 C2 H2A 126.8 . . ?
C2 C3 N2 107.0(5) . . ?
C2 C3 H3A 126.5 . . ?
N2 C3 H3A 126.5 . . ?
N3 C4 C5 125.4(5) . . ?
N3 C4 N2 113.0(5) . . ?
C5 C4 N2 121.6(5) . . ?
C4 C5 C6 117.5(6) . . ?
C4 C5 H5A 121.3 . . ?
C6 C5 H5A 121.3 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 116.5(5) . . ?
C8 C7 H7A 121.8 . . ?
C6 C7 H7A 121.8 . . ?
N3 C8 C7 125.6(5) . . ?
N3 C8 N4 114.7(5) . . ?
C7 C8 N4 119.8(5) . . ?
N5 C9 N4 107.7(5) . . ?
N5 C9 H9A 126.1 . . ?
N4 C9 H9A 126.1 . . ?
C11 C10 N4 107.4(5) . . ?
C11 C10 H10A 126.3 . . ?
N4 C10 H10A 126.3 . . ?
C10 C11 N5 107.0(5) . . ?
C10 C11 H11A 126.5 . . ?
N5 C11 H11A 126.5 . . ?
N5 C12 C13 111.8(5) . . ?
N5 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N5 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 119.3(5) . . ?
C14 C13 C12 119.5(5) . . ?
C18 C13 C12 121.2(5) . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 118.5(5) . . ?
C15 C16 C19 121.9(5) . 2_566 ?
C17 C16 C19 119.5(5) . 2_566 ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C13 120.4(6) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
N1 C19 C16 113.1(5) . 2_566 ?
N1 C19 H19A 109.0 . . ?
C16 C19 H19A 109.0 2_566 . ?
N1 C19 H19B 109.0 . . ?
C16 C19 H19B 109.0 2_566 . ?
H19A C19 H19B 107.8 . . ?
N6 C20 N7 108.5(5) . . ?
N6 C20 H20A 125.8 . . ?
N7 C20 H20A 125.8 . . ?
C22 C21 N6 107.2(5) . . ?
C22 C21 H21A 126.4 . . ?
N6 C21 H21A 126.4 . . ?
C21 C22 N7 107.7(5) . . ?
C21 C22 H22A 126.1 . . ?
N7 C22 H22A 126.2 . . ?
N8 C23 C24 125.1(5) . . ?
N8 C23 N7 114.3(5) . . ?
C24 C23 N7 120.5(5) . . ?
C25 C24 C23 117.1(6) . . ?
C25 C24 H24A 121.4 . . ?
C23 C24 H24A 121.4 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C27 116.5(6) . . ?
C25 C26 H26A 121.7 . . ?
C27 C26 H26A 121.7 . . ?
N8 C27 C26 125.0(5) . . ?
N8 C27 N9 114.4(5) . . ?
C26 C27 N9 120.6(5) . . ?
N10 C28 N9 107.9(5) . . ?
N10 C28 H28A 126.1 . . ?
N9 C28 H28A 126.1 . . ?
C30 C29 N9 107.3(5) . . ?
C30 C29 H29A 126.4 . . ?
N9 C29 H29A 126.4 . . ?
C29 C30 N10 107.1(5) . . ?
C29 C30 H30A 126.4 . . ?
N10 C30 H30A 126.4 . . ?
N10 C31 C32 112.7(5) . . ?
N10 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N10 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C37 119.0(6) . . ?
C33 C32 C31 120.0(6) . . ?
C37 C32 C31 121.0(5) . . ?
C32 C33 C34 120.8(6) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 119.7(5) . . ?
C34 C35 C38 123.2(5) . 2_775 ?
C36 C35 C38 117.1(5) . 2_775 ?
C37 C36 C35 119.4(6) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C32 C37 C36 120.9(5) . . ?
C32 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
N6 C38 C35 113.0(5) . 2_775 ?
N6 C38 H38A 109.0 . . ?
C35 C38 H38A 109.0 2_775 . ?
N6 C38 H38B 109.0 . . ?
C35 C38 H38B 109.0 2_775 . ?
H38A C38 H38B 107.8 . . ?
O1 C39 O2 127.1(6) . . ?
O1 C39 C40 117.1(5) . . ?
O2 C39 C40 115.8(5) . . ?
C41 C40 C42 118.2(5) . 2_656 ?
C41 C40 C39 120.0(5) . . ?
C42 C40 C39 121.7(5) 2_656 . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 Cl1 119.0(4) . . ?
C42 C41 Cl1 120.3(4) . . ?
C41 C42 C40 121.1(5) . 2_656 ?
C41 C42 Cl2 120.5(4) . . ?
C40 C42 Cl2 118.4(4) 2_656 . ?
O4 C43 O3 126.6(5) . . ?
O4 C43 C44 117.2(5) . . ?
O3 C43 C44 116.1(5) . . ?
C45 C44 C46 118.4(5) . 2_655 ?
C45 C44 C43 122.3(5) . . ?
C46 C44 C43 119.3(5) 2_655 . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 Cl13 119.6(4) . . ?
C46 C45 Cl13 120.0(4) . . ?
C44 C46 C45 121.2(5) 2_655 . ?
C44 C46 Cl14 118.7(4) 2_655 . ?
C45 C46 Cl14 120.0(5) . . ?
O6 C47 O5 128.5(6) . . ?
O6 C47 C48 115.5(5) . . ?
O5 C47 C48 116.0(5) . . ?
C49 C48 C50 118.1(5) . 2_665 ?
C49 C48 C47 121.6(5) . . ?
C50 C48 C47 120.3(5) 2_665 . ?
C48 C49 C50 120.5(5) . . ?
C48 C49 Cl5 119.8(4) . . ?
C50 C49 Cl5 119.7(4) . . ?
C48 C50 C49 121.4(5) 2_665 . ?
C48 C50 Cl6 118.5(4) 2_665 . ?
C49 C50 Cl6 120.1(4) . . ?
O8 C51 O7 127.0(5) . . ?
O8 C51 C52 116.4(5) . . ?
O7 C51 C52 116.6(5) . . ?
C54 C52 C53 118.6(5) 2_666 . ?
C54 C52 C51 120.1(5) 2_666 . ?
C53 C52 C51 121.3(5) . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 Cl7 119.9(4) . . ?
C54 C53 Cl7 119.8(4) . . ?
C52 C54 C53 121.2(5) 2_666 . ?
C52 C54 Cl8 118.4(4) 2_666 . ?
C53 C54 Cl8 120.4(5) . . ?
N11 C55 O9 122.3(8) . . ?
N11 C55 H55A 118.8 . . ?
O9 C55 H55A 118.8 . . ?
N11 C56 H56A 109.5 . . ?
N11 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N11 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N11 C57 H57A 109.5 . . ?
N11 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N11 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H1WB O1W H1WA 107.9(16) . . ?
H2WB O2W H2WA 107.7(16) . . ?
H3WB O3W H3WA 107.8(16) . . ?
H4WB O4W H4WA 107.6(16) . . ?
H5WB O5W H5WA 107.6(16) . . ?
H6WB O6W H6WA 107.8(16) . . ?
H7WB O7W H7WA 108.2(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
N1 C1 1.324(7) . ?
N1 C2 1.376(7) . ?
N1 C19 1.481(7) . ?
N2 C1 1.338(7) . ?
N2 C3 1.381(7) . ?
N2 C4 1.443(7) . ?
N3 C8 1.320(7) . ?
N3 C4 1.329(7) . ?
N4 C9 1.355(7) . ?
N4 C10 1.387(7) . ?
N4 C8 1.434(7) . ?
N5 C9 1.319(7) . ?
N5 C11 1.390(7) . ?
N5 C12 1.475(7) . ?
N6 C20 1.326(7) . ?
N6 C21 1.378(7) . ?
N6 C38 1.481(7) . ?
N7 C20 1.339(7) . ?
N7 C22 1.373(7) . ?
N7 C23 1.437(7) . ?
N8 C23 1.316(7) . ?
N8 C27 1.332(7) . ?
N9 C28 1.346(7) . ?
N9 C29 1.393(7) . ?
N9 C27 1.430(7) . ?
N10 C28 1.325(7) . ?
N10 C30 1.391(7) . ?
N10 C31 1.476(7) . ?
N11 C55 1.301(9) . ?
N11 C57 1.443(9) . ?
N11 C56 1.454(10) . ?
Cl1 C41 1.730(5) . ?
Cl2 C42 1.733(6) . ?
Cl5 C49 1.729(6) . ?
Cl6 C50 1.741(6) . ?
Cl7 C53 1.730(6) . ?
Cl8 C54 1.732(6) . ?
Cl13 C45 1.725(6) . ?
Cl14 C46 1.732(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.352(9) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(8) . ?
C5 C6 1.374(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.389(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.387(8) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.338(8) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.509(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.389(8) . ?
C13 C18 1.389(8) . ?
C14 C15 1.393(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.386(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.390(8) . ?
C16 C19 1.508(8) 2_566 ?
C17 C18 1.379(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9300 . ?
C21 C22 1.338(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(8) . ?
C24 C25 1.374(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.371(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.391(8) . ?
C26 H26A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.336(8) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.508(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.380(8) . ?
C32 C37 1.380(8) . ?
C33 C34 1.382(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.380(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.393(8) . ?
C35 C38 1.514(8) 2_775 ?
C36 C37 1.385(8) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O1 1.244(7) . ?
C39 O2 1.263(7) . ?
C39 C40 1.519(8) . ?
C40 C41 1.394(8) . ?
C40 C42 1.398(8) 2_656 ?
C41 C42 1.395(8) . ?
C43 O4 1.238(7) . ?
C43 O3 1.257(7) . ?
C43 C44 1.529(7) . ?
C44 C45 1.381(8) . ?
C44 C46 1.402(8) 2_655 ?
C45 C46 1.402(8) . ?
C47 O6 1.226(7) . ?
C47 O5 1.239(7) . ?
C47 C48 1.534(8) . ?
C48 C49 1.379(8) . ?
C48 C50 1.399(8) 2_665 ?
C49 C50 1.404(8) . ?
C51 O8 1.248(7) . ?
C51 O7 1.262(7) . ?
C51 C52 1.540(8) . ?
C52 C54 1.386(8) 2_666 ?
C52 C53 1.389(8) . ?
C53 C54 1.391(8) . ?
C55 O9 1.306(9) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O1W H1WB 0.959(10) . ?
O1W H1WA 0.958(10) . ?
O2W H2WB 0.960(10) . ?
O2W H2WA 0.960(10) . ?
O3W H3WB 0.959(10) . ?
O3W H3WA 0.959(10) . ?
O4W H4WB 0.960(10) . ?
O4W H4WA 0.959(10) . ?
O5W H5WB 0.961(10) . ?
O5W H5WA 0.959(10) . ?
O6W H6WB 0.960(10) . ?
O6W H6WA 0.960(10) . ?
O7W H7WB 0.958(10) . ?
O7W H7WA 0.958(10) . ?
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
C2 N1 C1 N2 -0.6(7) . . . . ?
C19 N1 C1 N2 -175.1(5) . . . . ?
C3 N2 C1 N1 -0.3(7) . . . . ?
C4 N2 C1 N1 -177.2(5) . . . . ?
C1 N1 C2 C3 1.3(7) . . . . ?
C19 N1 C2 C3 175.7(5) . . . . ?
N1 C2 C3 N2 -1.4(7) . . . . ?
C1 N2 C3 C2 1.1(7) . . . . ?
C4 N2 C3 C2 178.0(5) . . . . ?
C8 N3 C4 C5 -0.2(9) . . . . ?
C8 N3 C4 N2 -179.6(5) . . . . ?
C1 N2 C4 N3 -15.9(8) . . . . ?
C3 N2 C4 N3 167.8(6) . . . . ?
C1 N2 C4 C5 164.7(6) . . . . ?
C3 N2 C4 C5 -11.7(9) . . . . ?
N3 C4 C5 C6 -1.1(9) . . . . ?
N2 C4 C5 C6 178.3(5) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C5 C6 C7 C8 -0.7(9) . . . . ?
C4 N3 C8 C7 1.2(8) . . . . ?
C4 N3 C8 N4 -179.8(5) . . . . ?
C6 C7 C8 N3 -0.7(9) . . . . ?
C6 C7 C8 N4 -179.7(5) . . . . ?
C9 N4 C8 N3 12.0(8) . . . . ?
C10 N4 C8 N3 -168.3(5) . . . . ?
C9 N4 C8 C7 -168.9(5) . . . . ?
C10 N4 C8 C7 10.8(9) . . . . ?
C11 N5 C9 N4 -0.5(6) . . . . ?
C12 N5 C9 N4 177.6(5) . . . . ?
C10 N4 C9 N5 0.9(6) . . . . ?
C8 N4 C9 N5 -179.4(5) . . . . ?
C9 N4 C10 C11 -0.9(7) . . . . ?
C8 N4 C10 C11 179.4(5) . . . . ?
N4 C10 C11 N5 0.6(7) . . . . ?
C9 N5 C11 C10 -0.1(7) . . . . ?
C12 N5 C11 C10 -178.2(5) . . . . ?
C9 N5 C12 C13 -89.6(7) . . . . ?
C11 N5 C12 C13 88.1(7) . . . . ?
N5 C12 C13 C14 90.7(6) . . . . ?
N5 C12 C13 C18 -90.1(7) . . . . ?
C18 C13 C14 C15 -2.3(9) . . . . ?
C12 C13 C14 C15 176.9(5) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
C14 C15 C16 C17 1.5(9) . . . . ?
C14 C15 C16 C19 -179.0(5) . . . 2_566 ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C19 C16 C17 C18 -179.7(6) 2_566 . . . ?
C16 C17 C18 C13 -2.5(10) . . . . ?
C14 C13 C18 C17 3.7(9) . . . . ?
C12 C13 C18 C17 -175.5(6) . . . . ?
C1 N1 C19 C16 84.5(7) . . . 2_566 ?
C2 N1 C19 C16 -89.2(7) . . . 2_566 ?
C21 N6 C20 N7 0.0(7) . . . . ?
C38 N6 C20 N7 177.8(5) . . . . ?
C22 N7 C20 N6 -0.1(7) . . . . ?
C23 N7 C20 N6 178.8(5) . . . . ?
C20 N6 C21 C22 0.1(7) . . . . ?
C38 N6 C21 C22 -177.7(6) . . . . ?
N6 C21 C22 N7 -0.2(7) . . . . ?
C20 N7 C22 C21 0.2(7) . . . . ?
C23 N7 C22 C21 -178.6(6) . . . . ?
C27 N8 C23 C24 -1.4(9) . . . . ?
C27 N8 C23 N7 179.2(5) . . . . ?
C20 N7 C23 N8 12.8(8) . . . . ?
C22 N7 C23 N8 -168.5(6) . . . . ?
C20 N7 C23 C24 -166.7(6) . . . . ?
C22 N7 C23 C24 12.0(9) . . . . ?
N8 C23 C24 C25 1.2(10) . . . . ?
N7 C23 C24 C25 -179.4(5) . . . . ?
C23 C24 C25 C26 -1.1(9) . . . . ?
C24 C25 C26 C27 1.2(9) . . . . ?
C23 N8 C27 C26 1.5(9) . . . . ?
C23 N8 C27 N9 179.2(5) . . . . ?
C25 C26 C27 N8 -1.5(9) . . . . ?
C25 C26 C27 N9 -179.0(5) . . . . ?
C28 N9 C27 N8 -9.8(8) . . . . ?
C29 N9 C27 N8 170.5(5) . . . . ?
C28 N9 C27 C26 168.0(6) . . . . ?
C29 N9 C27 C26 -11.7(9) . . . . ?
C30 N10 C28 N9 -1.1(7) . . . . ?
C31 N10 C28 N9 -178.7(5) . . . . ?
C29 N9 C28 N10 0.4(6) . . . . ?
C27 N9 C28 N10 -179.3(5) . . . . ?
C28 N9 C29 C30 0.5(6) . . . . ?
C27 N9 C29 C30 -179.8(5) . . . . ?
N9 C29 C30 N10 -1.1(6) . . . . ?
C28 N10 C30 C29 1.4(7) . . . . ?
C31 N10 C30 C29 179.0(5) . . . . ?
C28 N10 C31 C32 87.8(7) . . . . ?
C30 N10 C31 C32 -89.4(7) . . . . ?
N10 C31 C32 C33 -99.9(7) . . . . ?
N10 C31 C32 C37 81.8(7) . . . . ?
C37 C32 C33 C34 3.0(10) . . . . ?
C31 C32 C33 C34 -175.4(6) . . . . ?
C32 C33 C34 C35 -0.6(10) . . . . ?
C33 C34 C35 C36 -2.0(10) . . . . ?
C33 C34 C35 C38 179.2(6) . . . 2_775 ?
C34 C35 C36 C37 2.2(9) . . . . ?
C38 C35 C36 C37 -178.9(5) 2_775 . . . ?
C33 C32 C37 C36 -2.7(9) . . . . ?
C31 C32 C37 C36 175.6(5) . . . . ?
C35 C36 C37 C32 0.2(9) . . . . ?
C20 N6 C38 C35 -81.1(7) . . . 2_775 ?
C21 N6 C38 C35 96.3(7) . . . 2_775 ?
O1 C39 C40 C41 94.4(7) . . . . ?
O2 C39 C40 C41 -86.0(7) . . . . ?
O1 C39 C40 C42 -83.7(7) . . . 2_656 ?
O2 C39 C40 C42 95.9(7) . . . 2_656 ?
C42 C40 C41 C42 0.2(9) 2_656 . . . ?
C39 C40 C41 C42 -178.0(5) . . . . ?
C42 C40 C41 Cl1 180.0(4) 2_656 . . . ?
C39 C40 C41 Cl1 1.8(7) . . . . ?
C40 C41 C42 C40 -0.2(9) . . . 2_656 ?
Cl1 C41 C42 C40 -180.0(4) . . . 2_656 ?
C40 C41 C42 Cl2 178.8(4) . . . . ?
Cl1 C41 C42 Cl2 -1.0(7) . . . . ?
O4 C43 C44 C45 101.7(7) . . . . ?
O3 C43 C44 C45 -78.9(7) . . . . ?
O4 C43 C44 C46 -77.3(7) . . . 2_655 ?
O3 C43 C44 C46 102.1(6) . . . 2_655 ?
C46 C44 C45 C46 0.0(9) 2_655 . . . ?
C43 C44 C45 C46 -179.0(5) . . . . ?
C46 C44 C45 Cl13 -179.9(4) 2_655 . . . ?
C43 C44 C45 Cl13 1.1(8) . . . . ?
C44 C45 C46 C44 0.0(9) . . . 2_655 ?
Cl13 C45 C46 C44 179.9(4) . . . 2_655 ?
C44 C45 C46 Cl14 -179.0(4) . . . . ?
Cl13 C45 C46 Cl14 0.8(7) . . . . ?
O6 C47 C48 C49 85.8(7) . . . . ?
O5 C47 C48 C49 -93.1(7) . . . . ?
O6 C47 C48 C50 -92.1(7) . . . 2_665 ?
O5 C47 C48 C50 89.0(7) . . . 2_665 ?
C50 C48 C49 C50 -1.0(9) 2_665 . . . ?
C47 C48 C49 C50 -179.0(5) . . . . ?
C50 C48 C49 Cl5 -179.6(4) 2_665 . . . ?
C47 C48 C49 Cl5 2.4(8) . . . . ?
C48 C49 C50 C48 1.0(9) . . . 2_665 ?
Cl5 C49 C50 C48 179.6(4) . . . 2_665 ?
C48 C49 C50 Cl6 178.3(4) . . . . ?
Cl5 C49 C50 Cl6 -3.1(7) . . . . ?
O8 C51 C52 C54 -100.2(7) . . . 2_666 ?
O7 C51 C52 C54 78.4(7) . . . 2_666 ?
O8 C51 C52 C53 80.5(7) . . . . ?
O7 C51 C52 C53 -100.8(7) . . . . ?
C54 C52 C53 C54 -0.2(9) 2_666 . . . ?
C51 C52 C53 C54 179.0(5) . . . . ?
C54 C52 C53 Cl7 179.9(4) 2_666 . . . ?
C51 C52 C53 Cl7 -0.8(8) . . . . ?
C52 C53 C54 C52 0.2(10) . . . 2_666 ?
Cl7 C53 C54 C52 -179.9(4) . . . 2_666 ?
C52 C53 C54 Cl8 179.5(4) . . . . ?
Cl7 C53 C54 Cl8 -0.7(7) . . . . ?
C57 N11 C55 O9 180.0(7) . . . . ?
C56 N11 C55 O9 2.3(10) . . . . ?
