#------------------------------------------------------------------------------
#$Date: 2021-09-14 01:15:23 +0300 (Tue, 14 Sep 2021) $
#$Revision: 269116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564616.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_1564616
loop_
_publ_author_name
'Sun, Qingqing'
'Escobar, Luis'
'de Jong, Jorn'
'Ballester, Pablo'
_publ_section_title
;
 Self-Assembly of a Water-Soluble Endohedrally Functionalized Coordination
 Cage Including Polar Guests
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03751J
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C119.88 H105.88 Cl4.25 N9.88 O4'
_chemical_formula_weight         1899.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2466(2)
_cell_length_b                   57.6646(7)
_cell_length_c                   14.1610(2)
_cell_measurement_reflns_used    36047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6750
_cell_measurement_theta_min      2.1560
_cell_volume                     9982.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Sir2019
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_k_min       -78
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            112024
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.262
_diffrn_reflns_theta_min         2.018
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       Block
_exptl_crystal_F_000             3994
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1750
_refine_ls_number_reflns         24921
_refine_ls_number_restraints     873
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0779P)²+6.0577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                18640
_reflns_number_total             24921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03751j3.cif
_cod_data_source_block           jj-tpc4p
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1564616
_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.
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_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'
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
C1 C 0.4894(3) 0.55493(6) 0.2780(2) 0.0276(7) Uani 1 1 d . . . . .
O1 O 0.5304(2) 0.78446(4) 0.31046(19) 0.0338(6) Uani 1 1 d . . . . .
N1 N 0.5684(2) 0.56192(5) 0.34404(19) 0.0265(6) Uani 1 1 d . . . . .
H1 H 0.564753 0.574498 0.378869 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.28898(10) 0.60139(2) -0.07968(7) 0.0465(3) Uani 1 1 d . . . . .
C2 C 0.5225(3) 0.53437(6) 0.2416(3) 0.0301(8) Uani 1 1 d . . . . .
H2 H 0.483111 0.525217 0.195372 0.036 Uiso 1 1 calc R U . . .
O2 O 0.2756(2) 0.78379(5) 0.5375(2) 0.0436(7) Uani 1 1 d . . . . .
N2 N 0.3097(2) 0.56965(5) 0.42082(19) 0.0237(6) Uani 1 1 d . . . . .
H2A H 0.357335 0.580029 0.442942 0.028 Uiso 1 1 calc R U . . .
Cl4 Cl 1.07476(16) 0.50917(2) 0.09244(12) 0.0899(6) Uani 1 1 d . . . . .
N3 N 0.4099(2) 0.56404(6) 0.6443(2) 0.0303(7) Uani 1 1 d . . . . .
H3N H 0.433355 0.576031 0.612825 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6266(3) 0.52920(6) 0.2857(3) 0.0336(8) Uani 1 1 d . . . . .
H3 H 0.669531 0.515931 0.273630 0.040 Uiso 1 1 calc R U . . .
N4 N 0.6616(3) 0.55481(6) 0.5661(2) 0.0356(8) Uani 1 1 d . . . . .
H4 H 0.621824 0.566678 0.545377 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6548(3) 0.54649(6) 0.3486(3) 0.0293(8) Uani 1 1 d . . . . .
C5 C 0.3840(3) 0.56884(6) 0.2586(2) 0.0252(7) Uani 1 1 d . . . . .
C6 C 0.4074(3) 0.59503(6) 0.2618(2) 0.0237(7) Uani 1 1 d . . . . .
C7 C 0.5015(3) 0.60382(6) 0.2248(2) 0.0287(8) Uani 1 1 d . . . . .
H7 H 0.550883 0.593407 0.197520 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5255(3) 0.62736(7) 0.2264(3) 0.0315(8) Uani 1 1 d . . . . .
H8 H 0.590915 0.632857 0.201246 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4529(3) 0.64296(6) 0.2652(2) 0.0303(8) Uani 1 1 d . . . . .
C10 C 0.3568(3) 0.63444(6) 0.2994(3) 0.0301(8) Uani 1 1 d . . . . .
H10 H 0.306146 0.644890 0.324769 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3338(3) 0.61101(6) 0.2971(2) 0.0261(7) Uani 1 1 d . . . . .
H11 H 0.266850 0.605622 0.319745 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4768(3) 0.66742(7) 0.2717(3) 0.0340(8) Uani 1 1 d . . . . .
C13 C 0.4922(3) 0.68789(7) 0.2802(3) 0.0334(8) Uani 1 1 d . . . . .
C14 C 0.5050(3) 0.71273(6) 0.2887(3) 0.0317(8) Uani 1 1 d . . . . .
C17 C 0.5217(3) 0.76103(6) 0.3000(3) 0.0288(8) Uani 1 1 d . . . . .
C15 C 0.4891(6) 0.72294(13) 0.3719(5) 0.0308(16) Uani 0.5 1 d . . P A 1
H15 H 0.471952 0.713839 0.424950 0.037 Uiso 0.5 1 calc R U P A 1
C16 C 0.4977(6) 0.74666(13) 0.3801(5) 0.0283(15) Uani 0.5 1 d . . P A 1
H16 H 0.487802 0.753753 0.439567 0.034 Uiso 0.5 1 calc R U P A 1
C18 C 0.5490(7) 0.74901(13) 0.2189(5) 0.0325(17) Uani 0.5 1 d . . P A 1
H18 H 0.573893 0.757497 0.166806 0.039 Uiso 0.5 1 calc R U P A 1
C19 C 0.5408(6) 0.72510(13) 0.2121(5) 0.0322(16) Uani 0.5 1 d . . P A 1
H19 H 0.559334 0.717298 0.156201 0.039 Uiso 0.5 1 calc R U P A 1
C15' C 0.5828(6) 0.72416(14) 0.3453(6) 0.0341(17) Uani 0.5 1 d . . P A 2
H15' H 0.633460 0.715178 0.383249 0.041 Uiso 0.5 1 calc R U P A 2
C16' C 0.5908(6) 0.74810(13) 0.3498(5) 0.0312(16) Uani 0.5 1 d . . P A 2
H16' H 0.646894 0.755113 0.389337 0.037 Uiso 0.5 1 calc R U P A 2
C18' C 0.4333(6) 0.75199(13) 0.2408(5) 0.0303(16) Uani 0.5 1 d . . P A 2
H18' H 0.383052 0.761725 0.205815 0.036 Uiso 0.5 1 calc R U P A 2
C19' C 0.4259(6) 0.72782(12) 0.2378(5) 0.0285(15) Uani 0.5 1 d . . P A 2
H19' H 0.367070 0.720922 0.201211 0.034 Uiso 0.5 1 calc R U P A 2
C20 C 0.5521(7) 0.79746(11) 0.2357(5) 0.0325(16) Uani 0.5 1 d D U P B 1
H20A H 0.497886 0.794194 0.182726 0.039 Uiso 0.5 1 calc R U P B 1
H20B H 0.625672 0.793610 0.214841 0.039 Uiso 0.5 1 calc R U P B 1
C21 C 0.5477(8) 0.82245(12) 0.2615(5) 0.0299(17) Uani 0.5 1 d D U P B 1
C22 C 0.5943(9) 0.83097(19) 0.3464(7) 0.036(2) Uani 0.5 1 d D U P B 1
H22 H 0.624229 0.820620 0.393247 0.044 Uiso 0.5 1 calc R U P B 1
C23 C 0.5967(16) 0.8545(2) 0.3619(12) 0.038(3) Uani 0.5 1 d D U P B 1
H23 H 0.636037 0.860768 0.415717 0.045 Uiso 0.5 1 calc R U P B 1
C24 C 0.541(3) 0.86873(19) 0.2975(17) 0.043(4) Uani 0.5 1 d D U P B 1
H24 H 0.533048 0.884664 0.312796 0.051 Uiso 0.5 1 calc R U P B 1
N5 N 0.497(2) 0.86111(15) 0.2150(16) 0.044(4) Uani 0.5 1 d D U P B 1
C25 C 0.4994(8) 0.83837(15) 0.1994(7) 0.032(2) Uani 0.5 1 d D U P B 1
H25 H 0.465755 0.832728 0.141756 0.039 Uiso 0.5 1 calc R U P B 1
C20' C 0.4559(7) 0.80012(11) 0.2545(6) 0.0345(16) Uani 0.5 1 d D U P B 2
H20C H 0.380212 0.798168 0.274245 0.041 Uiso 0.5 1 calc R U P B 2
H20D H 0.456666 0.796110 0.186529 0.041 Uiso 0.5 1 calc R U P B 2
C21' C 0.4909(9) 0.82459(12) 0.2689(6) 0.0350(18) Uani 0.5 1 d D U P B 2
C22' C 0.5535(11) 0.83218(19) 0.3477(7) 0.047(3) Uani 0.5 1 d D U P B 2
H22' H 0.582332 0.821374 0.393278 0.057 Uiso 0.5 1 calc R U P B 2
C23' C 0.5736(19) 0.8555(2) 0.3591(14) 0.047(4) Uani 0.5 1 d D U P B 2
H23' H 0.608667 0.861216 0.416044 0.057 Uiso 0.5 1 calc R U P B 2
C24' C 0.542(3) 0.87039(17) 0.2865(16) 0.040(4) Uani 0.5 1 d D U P B 2
H24' H 0.564290 0.886140 0.290895 0.048 Uiso 0.5 1 calc R U P B 2
N5' N 0.481(2) 0.86364(14) 0.2105(14) 0.033(3) Uani 0.5 1 d D U P B 2
C25' C 0.4596(8) 0.84110(15) 0.2022(7) 0.032(2) Uani 0.5 1 d D U P B 2
H25' H 0.420076 0.835995 0.146332 0.039 Uiso 0.5 1 calc R U P B 2
C26 C 0.3383(3) 0.56287(6) 0.1565(2) 0.0268(7) Uani 1 1 d . . . . .
H26A H 0.397007 0.565342 0.112434 0.032 Uiso 1 1 calc R U . . .
H26B H 0.318754 0.546211 0.154133 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2385(3) 0.57694(7) 0.1217(2) 0.0309(8) Uani 1 1 d . . . . .
H27A H 0.259387 0.593450 0.116196 0.037 Uiso 1 1 calc R U . . .
H27B H 0.181748 0.575860 0.168518 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1911(3) 0.56818(7) 0.0252(3) 0.0354(9) Uani 1 1 d . . . . .
H28A H 0.173393 0.551503 0.030773 0.043 Uiso 1 1 calc R U . . .
H28B H 0.121979 0.576539 0.008762 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2669(4) 0.57129(7) -0.0542(3) 0.0358(9) Uani 1 1 d . . . . .
H29A H 0.235129 0.563492 -0.111782 0.043 Uiso 1 1 calc R U . . .
H29B H 0.338021 0.563828 -0.036554 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3039(3) 0.56127(6) 0.3303(2) 0.0235(7) Uani 1 1 d . . . . .
C31 C 0.2233(3) 0.54490(6) 0.3247(3) 0.0300(8) Uani 1 1 d . . . . .
H31 H 0.202198 0.535811 0.270741 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1767(3) 0.54391(6) 0.4141(3) 0.0293(8) Uani 1 1 d . . . . .
H32 H 0.118309 0.534110 0.430322 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2304(3) 0.55953(6) 0.4726(2) 0.0245(7) Uani 1 1 d . . . . .
C34 C 0.2147(3) 0.56678(6) 0.5743(2) 0.0254(7) Uani 1 1 d . . . . .
C35 C 0.2157(3) 0.59349(6) 0.5793(2) 0.0275(7) Uani 1 1 d . . . . .
C36 C 0.1646(3) 0.60635(6) 0.5050(3) 0.0286(8) Uani 1 1 d . . . . .
H36 H 0.127247 0.598500 0.453766 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1680(3) 0.63016(7) 0.5056(3) 0.0313(8) Uani 1 1 d . . . . .
H37 H 0.132856 0.638543 0.454697 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2222(3) 0.64218(7) 0.5795(3) 0.0333(8) Uani 1 1 d . . . . .
C39 C 0.2673(3) 0.62960(7) 0.6562(3) 0.0371(9) Uani 1 1 d . . . . .
H39 H 0.301060 0.637519 0.708995 0.045 Uiso 1 1 calc R U . . .
C40 C 0.2632(3) 0.60569(7) 0.6559(3) 0.0347(8) Uani 1 1 d . . . . .
H40 H 0.293488 0.597377 0.709111 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2343(3) 0.66700(7) 0.5761(3) 0.0370(9) Uani 1 1 d . . . . .
C42 C 0.2474(3) 0.68748(7) 0.5713(3) 0.0369(9) Uani 1 1 d . . . . .
C43 C 0.2586(3) 0.71226(7) 0.5642(3) 0.0310(8) Uani 1 1 d . . . . .
C46 C 0.2726(3) 0.76035(7) 0.5496(3) 0.0304(8) Uani 1 1 d . . . . .
C44 C 0.3031(7) 0.72247(16) 0.4885(6) 0.0398(19) Uani 0.5 1 d . . P C 1
H44 H 0.329629 0.712861 0.440462 0.048 Uiso 0.5 1 calc R U P C 1
C45 C 0.3110(7) 0.74637(15) 0.4791(6) 0.0393(18) Uani 0.5 1 d . . P C 1
H45 H 0.342164 0.752996 0.425423 0.047 Uiso 0.5 1 calc R U P C 1
C47 C 0.2312(6) 0.75115(14) 0.6293(5) 0.0320(16) Uani 0.5 1 d . . P C 1
H47 H 0.206667 0.761064 0.677301 0.038 Uiso 0.5 1 calc R U P C 1
C48 C 0.2255(6) 0.72747(13) 0.6393(5) 0.0296(16) Uani 0.5 1 d . . P C 1
H48 H 0.199779 0.721010 0.695520 0.036 Uiso 0.5 1 calc R U P C 1
C49 C 0.3560(6) 0.79672(13) 0.5911(6) 0.0341(16) Uani 0.5 1 d . . P D 1
H49A H 0.430312 0.792180 0.574341 0.041 Uiso 0.5 1 calc R U P D 1
H49B H 0.349616 0.794053 0.659646 0.041 Uiso 0.5 1 calc R U P D 1
C44' C 0.3430(6) 0.72373(14) 0.6077(5) 0.0336(17) Uani 0.5 1 d . . P C 2
H44' H 0.399346 0.715166 0.640945 0.040 Uiso 0.5 1 calc R U P C 2
C45' C 0.3500(6) 0.74771(13) 0.6053(5) 0.0310(16) Uani 0.5 1 d . . P C 2
H45' H 0.406798 0.755519 0.641154 0.037 Uiso 0.5 1 calc R U P C 2
C47' C 0.1865(6) 0.74878(13) 0.5010(5) 0.0288(15) Uani 0.5 1 d . . P C 2
H47' H 0.132952 0.757314 0.464272 0.035 Uiso 0.5 1 calc R U P C 2
C48' C 0.1791(6) 0.72476(12) 0.5061(5) 0.0286(15) Uani 0.5 1 d . . P C 2
H48' H 0.121920 0.716750 0.471544 0.034 Uiso 0.5 1 calc R U P C 2
C49' C 0.2456(9) 0.79925(17) 0.5977(7) 0.051(2) Uani 0.5 1 d . . P D 2
H49C H 0.285313 0.796464 0.659562 0.061 Uiso 0.5 1 calc R U P D 2
H49D H 0.166453 0.797462 0.606352 0.061 Uiso 0.5 1 calc R U P D 2
C50 C 0.3344(6) 0.82158(8) 0.5669(4) 0.0434(16) Uani 0.6 1 d DG U P D 1
C51 C 0.3484(6) 0.83055(10) 0.4773(4) 0.0527(19) Uani 0.6 1 d DG U P D 1
H51 H 0.374013 0.820840 0.429159 0.063 Uiso 0.6 1 calc R U P D 1
C52 C 0.3248(7) 0.85371(11) 0.4582(4) 0.047(3) Uani 0.6 1 d DG U P D 1
H52 H 0.334290 0.859838 0.396944 0.056 Uiso 0.6 1 calc R U P D 1
C53 C 0.2873(6) 0.86791(8) 0.5287(6) 0.037(2) Uani 0.6 1 d DG U P D 1
H53 H 0.271127 0.883747 0.515582 0.044 Uiso 0.6 1 calc R U P D 1
N6 N 0.2733(7) 0.85895(11) 0.6183(5) 0.042(2) Uani 0.6 1 d DG U P D 1
C54 C 0.2969(7) 0.83579(11) 0.6374(4) 0.055(3) Uani 0.6 1 d DG U P D 1
H54 H 0.287409 0.829660 0.698651 0.065 Uiso 0.6 1 calc R U P D 1
C50' C 0.2672(10) 0.82331(16) 0.5667(6) 0.040(2) Uani 0.4 1 d D U P D 2
C51' C 0.2827(11) 0.82843(19) 0.4727(6) 0.052(3) Uani 0.4 1 d D U P D 2
H51' H 0.281084 0.816458 0.426501 0.062 Uiso 0.4 1 calc R U P D 2
C52' C 0.3004(18) 0.8512(2) 0.4471(10) 0.061(4) Uani 0.4 1 d D U P D 2
H52' H 0.303447 0.855072 0.382132 0.073 Uiso 0.4 1 calc R U P D 2
C53' C 0.3138(18) 0.8685(2) 0.5149(12) 0.065(4) Uani 0.4 1 d D U P D 2
H53' H 0.332934 0.883720 0.496568 0.078 Uiso 0.4 1 calc R U P D 2
N6' N 0.2996(16) 0.8636(2) 0.6088(11) 0.062(4) Uani 0.4 1 d D U P D 2
C54' C 0.2824(14) 0.8408(2) 0.6323(7) 0.039(3) Uani 0.4 1 d D U P D 2
H54' H 0.281030 0.836851 0.697439 0.047 Uiso 0.4 1 calc R U P D 2
C55 C 0.1028(3) 0.55787(7) 0.6032(2) 0.0324(8) Uani 1 1 d D . . . .
H55A H 0.045619 0.564774 0.559605 0.039 Uiso 0.6 1 calc R U P E 1
H55B H 0.100703 0.540884 0.593048 0.039 Uiso 0.6 1 calc R U P E 1
H55C H 0.106505 0.540934 0.614534 0.039 Uiso 0.4 1 calc R U P F 2
H55D H 0.046363 0.560847 0.551731 0.039 Uiso 0.4 1 calc R U P F 2
C56 C 0.0715(10) 0.56262(17) 0.7051(5) 0.035(2) Uani 0.6 1 d D U P G 1
H56A H 0.138543 0.562837 0.747773 0.042 Uiso 0.6 1 calc R U P G 1
H56B H 0.036630 0.578074 0.707961 0.042 Uiso 0.6 1 calc R U P G 1
C57 C -0.0050(6) 0.54471(13) 0.7384(5) 0.0374(15) Uani 0.6 1 d D U P G 1
H57A H 0.023280 0.529195 0.722557 0.045 Uiso 0.6 1 calc R U P G 1
H57B H -0.076830 0.546663 0.703408 0.045 Uiso 0.6 1 calc R U P G 1
C58 C -0.0230(6) 0.54550(13) 0.8494(6) 0.0513(19) Uani 0.6 1 d D U P G 1
H58A H 0.047756 0.542867 0.885299 0.062 Uiso 0.6 1 calc R U P G 1
H58B H -0.073662 0.532934 0.865718 0.062 Uiso 0.6 1 calc R U P G 1
Cl2 Cl -0.07650(16) 0.57206(4) 0.88148(14) 0.0532(5) Uani 0.6 1 d D U P G 1
C56' C 0.0720(15) 0.5704(2) 0.6943(8) 0.044(4) Uani 0.4 1 d D U P G 2
H56C H 0.139298 0.571718 0.736354 0.053 Uiso 0.4 1 calc R U P G 2
H56D H 0.049697 0.586429 0.676455 0.053 Uiso 0.4 1 calc R U P G 2
C57' C -0.0152(10) 0.5605(2) 0.7513(9) 0.061(3) Uani 0.4 1 d D U P G 2
H57C H -0.079881 0.556650 0.708951 0.074 Uiso 0.4 1 calc R U P G 2
H57D H -0.037739 0.572207 0.797458 0.074 Uiso 0.4 1 calc R U P G 2
C58' C 0.0262(11) 0.5377(2) 0.8066(11) 0.074(4) Uani 0.4 1 d D U P G 2
H58C H 0.098104 0.540806 0.839745 0.089 Uiso 0.4 1 calc R U P G 2
H58D H 0.036011 0.525056 0.760429 0.089 Uiso 0.4 1 calc R U P G 2
Cl2' Cl -0.0651(3) 0.52874(7) 0.8880(2) 0.0649(9) Uani 0.4 1 d D U P G 2
C59 C 0.3046(3) 0.55581(7) 0.6380(2) 0.0293(8) Uani 1 1 d . . . . .
C60 C 0.3032(3) 0.53665(8) 0.6943(3) 0.0401(10) Uani 1 1 d . . . . .
H60 H 0.241432 0.527099 0.703210 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4091(4) 0.53343(9) 0.7372(3) 0.0469(11) Uani 1 1 d . . . . .
H61 H 0.431428 0.521308 0.779434 0.056 Uiso 1 1 calc R U . . .
C62 C 0.4735(3) 0.55081(8) 0.7070(3) 0.0398(10) Uani 1 1 d . . . . .
C63 C 0.5937(3) 0.55638(8) 0.7319(3) 0.0410(10) Uani 1 1 d D . . . .
C64 C 0.6124(3) 0.58257(9) 0.7372(3) 0.0456(11) Uani 1 1 d . . . . .
C65 C 0.5319(3) 0.59699(10) 0.7707(3) 0.0486(11) Uani 1 1 d . U . . .
H65 H 0.466879 0.590394 0.792363 0.058 Uiso 1 1 calc R U . . .
C66 C 0.5456(4) 0.62063(11) 0.7728(3) 0.0550(13) Uani 1 1 d . U . . .
H66 H 0.488972 0.630157 0.794548 0.066 Uiso 1 1 calc R U . . .
C67 C 0.6426(4) 0.63107(9) 0.7431(3) 0.0490(11) Uani 1 1 d . . . . .
C68 C 0.7253(4) 0.61643(9) 0.7161(3) 0.0482(11) Uani 1 1 d . . . . .
H68 H 0.793274 0.622776 0.699789 0.058 Uiso 1 1 calc R U . . .
C69 C 0.7097(3) 0.59300(9) 0.7129(3) 0.0432(10) Uani 1 1 d . . . . .
H69 H 0.767285 0.583419 0.693394 0.052 Uiso 1 1 calc R U . . .
C70 C 0.6524(4) 0.65562(11) 0.7377(3) 0.0535(13) Uani 1 1 d . . . . .
C71 C 0.6545(4) 0.67611(10) 0.7298(3) 0.0503(12) Uani 1 1 d . . . . .
C72 C 0.6518(3) 0.70121(10) 0.7171(3) 0.0496(12) Uani 1 1 d . . . . .
C75 C 0.6404(4) 0.74912(8) 0.6930(3) 0.0471(11) Uani 1 1 d D . . . .
C73 C 0.6711(7) 0.70937(15) 0.6267(6) 0.0522(19) Uani 0.6 1 d . . P H 1
H73 H 0.686698 0.699170 0.576544 0.063 Uiso 0.6 1 calc R U P H 1
C74 C 0.6663(6) 0.73300(14) 0.6144(5) 0.0470(18) Uani 0.6 1 d . . P H 1
H74 H 0.679853 0.739311 0.554200 0.056 Uiso 0.6 1 calc R U P H 1
C76 C 0.6167(6) 0.73798(14) 0.7753(5) 0.0428(16) Uani 0.6 1 d . . P H 1
H76 H 0.596109 0.747191 0.826956 0.051 Uiso 0.6 1 calc R U P H 1
C77 C 0.6210(6) 0.71426(14) 0.7873(6) 0.0463(17) Uani 0.6 1 d . . P H 1
H77 H 0.601993 0.707419 0.845085 0.056 Uiso 0.6 1 calc R U P H 1
C73' C 0.5726(7) 0.7146(2) 0.6611(6) 0.039(3) Uani 0.4 1 d . . P H 2
H73' H 0.517537 0.705833 0.626982 0.047 Uiso 0.4 1 calc R U P H 2
C74' C 0.5656(7) 0.7380(2) 0.6503(6) 0.039(3) Uani 0.4 1 d . . P H 2
H74' H 0.508240 0.745234 0.613123 0.046 Uiso 0.4 1 calc R U P H 2
C76' C 0.7284(7) 0.7424(2) 0.7551(6) 0.037(2) Uani 0.4 1 d . . P H 2
H76' H 0.777932 0.752849 0.786709 0.045 Uiso 0.4 1 calc R U P H 2
C77' C 0.7338(7) 0.7187(2) 0.7644(7) 0.039(2) Uani 0.4 1 d . . P H 2
H77' H 0.792788 0.712508 0.803195 0.047 Uiso 0.4 1 calc R U P H 2
O3 O 0.6289(11) 0.77197(10) 0.6662(6) 0.044(2) Uani 0.6 1 d D U P H 1
C78 C 0.6169(7) 0.78655(13) 0.7429(6) 0.0510(18) Uani 0.6 1 d D U P H 1
H78A H 0.677385 0.784104 0.791392 0.061 Uiso 0.6 1 calc R U P H 1
H78B H 0.546779 0.783430 0.771788 0.061 Uiso 0.6 1 calc R U P H 1
C79 C 0.6190(8) 0.81112(13) 0.7058(5) 0.0478(17) Uani 0.6 1 d D U P H 1
C80 C 0.6689(10) 0.81665(19) 0.6217(6) 0.068(2) Uani 0.6 1 d D U P H 1
H80 H 0.703577 0.804569 0.589025 0.081 Uiso 0.6 1 calc R U P H 1
C81 C 0.6699(10) 0.8380(2) 0.5854(6) 0.059(2) Uani 0.6 1 d D U P H 1
H81 H 0.704432 0.841302 0.528584 0.070 Uiso 0.6 1 calc R U P H 1
C82 C 0.6187(11) 0.85507(18) 0.6341(9) 0.060(3) Uani 0.6 1 d D U P H 1
H82 H 0.617680 0.870375 0.609225 0.072 Uiso 0.6 1 calc R U P H 1
N7 N 0.5676(6) 0.85100(13) 0.7193(8) 0.057(2) Uani 0.6 1 d D U P H 1
C83 C 0.5741(8) 0.82881(13) 0.7533(6) 0.053(2) Uani 0.6 1 d D U P H 1
H83 H 0.545726 0.825642 0.812991 0.063 Uiso 0.6 1 calc R U P H 1
O3' O 0.6379(17) 0.77429(11) 0.6895(10) 0.045(4) Uani 0.4 1 d D U P H 2
C78' C 0.7114(8) 0.79065(16) 0.7286(7) 0.045(2) Uani 0.4 1 d D U P H 2
H78C H 0.783907 0.788089 0.703044 0.054 Uiso 0.4 1 calc R U P H 2
H78D H 0.719319 0.788309 0.797962 0.054 Uiso 0.4 1 calc R U P H 2
C79' C 0.6762(10) 0.81527(17) 0.7087(7) 0.052(3) Uani 0.4 1 d D U P H 2
C80' C 0.7044(11) 0.8281(3) 0.6289(8) 0.061(3) Uani 0.4 1 d D U P H 2
H80' H 0.751302 0.821145 0.585931 0.074 Uiso 0.4 1 calc R U P H 2
C81' C 0.6680(15) 0.8496(3) 0.6113(11) 0.068(4) Uani 0.4 1 d D U P H 2
H81' H 0.684110 0.857615 0.555190 0.082 Uiso 0.4 1 calc R U P H 2
C82' C 0.6059(17) 0.8597(2) 0.6785(14) 0.076(4) Uani 0.4 1 d D U P H 2
H82' H 0.571638 0.874116 0.664053 0.091 Uiso 0.4 1 calc R U P H 2
N7' N 0.5906(11) 0.8495(2) 0.7679(10) 0.069(3) Uani 0.4 1 d D U P H 2
C83' C 0.6271(12) 0.82723(19) 0.7776(8) 0.059(3) Uani 0.4 1 d D U P H 2
H83' H 0.617669 0.819579 0.835946 0.070 Uiso 0.4 1 calc R U P H 2
C84 C 0.6287(10) 0.54297(18) 0.8243(5) 0.032(2) Uani 0.6 1 d D U P I 1
H84A H 0.614174 0.526249 0.814004 0.038 Uiso 0.6 1 calc R U P I 1
H84B H 0.708514 0.544885 0.837395 0.038 Uiso 0.6 1 calc R U P I 1
C85 C 0.5697(7) 0.55097(14) 0.9118(5) 0.0342(17) Uani 0.6 1 d D U P I 1
H85A H 0.584362 0.567671 0.922541 0.041 Uiso 0.6 1 calc R U P I 1
H85B H 0.489853 0.549049 0.899039 0.041 Uiso 0.6 1 calc R U P I 1
C86 C 0.6050(6) 0.53760(14) 1.0013(5) 0.0342(16) Uani 0.6 1 d D U P I 1
H86A H 0.552473 0.540978 1.050009 0.041 Uiso 0.6 1 calc R U P I 1
H86B H 0.600219 0.520811 0.987157 0.041 Uiso 0.6 1 calc R U P I 1
C87 C 0.7183(9) 0.54278(12) 1.0423(12) 0.0432(11) Uani 0.6 1 d D U P I 1
H87A H 0.771972 0.540139 0.993853 0.052 Uiso 0.6 1 calc R U P I 1
H87B H 0.736484 0.532294 1.096300 0.052 Uiso 0.6 1 calc R U P I 1
Cl3 Cl 0.7255(2) 0.57254(4) 1.08165(15) 0.0449(5) Uani 0.6 1 d D U P I 1
C84' C 0.6333(17) 0.5505(4) 0.8344(5) 0.061(6) Uani 0.4 1 d D U P I 2
H84C H 0.713190 0.553219 0.840681 0.073 Uiso 0.4 1 calc R U P I 2
H84D H 0.621568 0.533688 0.843893 0.073 Uiso 0.4 1 calc R U P I 2
C85' C 0.5815(14) 0.5635(3) 0.9161(9) 0.071(4) Uani 0.4 1 d D U P I 2
H85C H 0.616694 0.578839 0.924668 0.085 Uiso 0.4 1 calc R U P I 2
H85D H 0.502766 0.565979 0.899539 0.085 Uiso 0.4 1 calc R U P I 2
C86' C 0.5947(10) 0.5499(3) 1.0086(8) 0.073(4) Uani 0.4 1 d D U P I 2
H86C H 0.562131 0.559154 1.058749 0.088 Uiso 0.4 1 calc R U P I 2
H86D H 0.552175 0.535375 1.001176 0.088 Uiso 0.4 1 calc R U P I 2
C87' C 0.7101(13) 0.54390(15) 1.0411(19) 0.0432(11) Uani 0.4 1 d D U P I 2
H87C H 0.744332 0.534596 0.992119 0.052 Uiso 0.4 1 calc R U P I 2
H87D H 0.710390 0.534588 1.099865 0.052 Uiso 0.4 1 calc R U P I 2
Cl3' Cl 0.7863(5) 0.57036(7) 1.0627(3) 0.0714(12) Uani 0.4 1 d D U P I 2
C88 C 0.6622(3) 0.54579(8) 0.6562(3) 0.0387(10) Uani 1 1 d . . . . .
C89 C 0.7307(4) 0.52737(9) 0.6593(3) 0.0483(11) Uani 1 1 d . . . . .
H89 H 0.746264 0.517550 0.712263 0.058 Uiso 1 1 calc R U . . .
C90 C 0.7751(4) 0.52530(8) 0.5700(3) 0.0434(10) Uani 1 1 d . . . . .
H90 H 0.825953 0.513889 0.552322 0.052 Uiso 1 1 calc R U . . .
C91 C 0.7320(3) 0.54259(7) 0.5135(3) 0.0351(9) Uani 1 1 d . . . . .
C92 C 0.7559(3) 0.55027(7) 0.4142(3) 0.0321(8) Uani 1 1 d . . . . .
C93 C 0.7915(3) 0.57601(7) 0.4150(3) 0.0314(8) Uani 1 1 d . . . . .
C94 C 0.8444(3) 0.58581(7) 0.4951(3) 0.0353(9) Uani 1 1 d . . . . .
H94 H 0.861208 0.576295 0.548745 0.042 Uiso 1 1 calc R U . . .
C95 C 0.8729(3) 0.60890(8) 0.4988(3) 0.0376(9) Uani 1 1 d . . . . .
H95 H 0.909037 0.615137 0.554331 0.045 Uiso 1 1 calc R U . . .
C96 C 0.8485(3) 0.62320(8) 0.4201(3) 0.0365(9) Uani 1 1 d . . . . .
C97 C 0.8016(3) 0.61308(7) 0.3369(3) 0.0373(9) Uani 1 1 d . . . . .
H97 H 0.788640 0.622284 0.281777 0.045 Uiso 1 1 calc R U . . .
C98 C 0.7742(3) 0.58994(7) 0.3349(3) 0.0338(8) Uani 1 1 d . . . . .
H98 H 0.742996 0.583338 0.278100 0.041 Uiso 1 1 calc R U . . .
C99 C 0.8654(3) 0.64783(8) 0.4243(3) 0.0399(9) Uani 1 1 d . . . . .
C100 C 0.8710(3) 0.66852(8) 0.4271(3) 0.0378(9) Uani 1 1 d . . . . .
C101 C 0.8779(3) 0.69343(7) 0.4284(3) 0.0340(8) Uani 1 1 d . U . . .
C104 C 0.8924(3) 0.74176(7) 0.4319(3) 0.0356(8) Uani 1 1 d . U . . .
C102 C 0.8457(6) 0.70768(12) 0.5089(5) 0.0295(14) Uani 0.5 1 d D U P J 1
H102 H 0.819326 0.699746 0.561694 0.035 Uiso 0.5 1 calc R U P J 1
C103 C 0.8507(6) 0.73127(12) 0.5136(5) 0.0305(15) Uani 0.5 1 d D U P J 1
H103 H 0.828517 0.739903 0.566278 0.037 Uiso 0.5 1 calc R U P J 1
C105 C 0.9142(6) 0.73242(11) 0.3533(5) 0.0290(14) Uani 0.5 1 d D U P J 1
H105 H 0.931854 0.741297 0.299831 0.035 Uiso 0.5 1 calc R U P J 1
C106 C 0.9102(6) 0.70825(12) 0.3519(5) 0.0287(14) Uani 0.5 1 d D U P J 1
H106 H 0.930502 0.700791 0.295714 0.034 Uiso 0.5 1 calc R U P J 1
O4 O 0.9184(9) 0.76536(12) 0.4469(7) 0.048(3) Uani 0.5 1 d D U P J 1
C107 C 0.8378(6) 0.77777(12) 0.3936(6) 0.0368(17) Uani 0.5 1 d D U P J 1
H10A H 0.763772 0.774514 0.414889 0.044 Uiso 0.5 1 calc R U P J 1
H10B H 0.839475 0.774267 0.325264 0.044 Uiso 0.5 1 calc R U P J 1
C108 C 0.8723(8) 0.80251(12) 0.4151(5) 0.0384(18) Uani 0.5 1 d D U P J 1
C109 C 0.9295(8) 0.80740(13) 0.5026(5) 0.048(2) Uani 0.5 1 d D U P J 1
H109 H 0.943029 0.795512 0.548257 0.057 Uiso 0.5 1 calc R U P J 1
C110 C 0.9654(11) 0.82993(14) 0.5205(6) 0.052(2) Uani 0.5 1 d D U P J 1
H110 H 1.004318 0.833903 0.578246 0.063 Uiso 0.5 1 calc R U P J 1
C111 C 0.9423(13) 0.84634(16) 0.4509(8) 0.048(3) Uani 0.5 1 d D U P J 1
H111 H 0.962978 0.861951 0.463871 0.058 Uiso 0.5 1 calc R U P J 1
N8 N 0.8930(7) 0.84158(12) 0.3671(5) 0.0426(17) Uani 0.5 1 d D U P J 1
C112 C 0.8621(10) 0.81978(14) 0.3501(7) 0.038(3) Uani 0.5 1 d D U P J 1
H112 H 0.831035 0.816092 0.288868 0.045 Uiso 0.5 1 calc R U P J 1
C202 C 0.9691(6) 0.70217(11) 0.4782(5) 0.0306(15) Uani 0.5 1 d D U P J 2
H202 H 1.022884 0.692479 0.508995 0.037 Uiso 0.5 1 calc R U P J 2
C203 C 0.9762(6) 0.72611(12) 0.4799(5) 0.0315(15) Uani 0.5 1 d D U P J 2
H203 H 1.037524 0.732996 0.513269 0.038 Uiso 0.5 1 calc R U P J 2
C205 C 0.8100(6) 0.72915(12) 0.3813(5) 0.0297(14) Uani 0.5 1 d D U P J 2
H205 H 0.755561 0.737637 0.345369 0.036 Uiso 0.5 1 calc R U P J 2
C206 C 0.8028(6) 0.70490(11) 0.3801(5) 0.0306(15) Uani 0.5 1 d D U P J 2
H206 H 0.745067 0.697171 0.345212 0.037 Uiso 0.5 1 calc R U P J 2
O4' O 0.8915(9) 0.76499(11) 0.4369(6) 0.037(2) Uani 0.5 1 d D U P J 2
C207 C 0.9262(6) 0.78092(11) 0.3689(5) 0.0320(15) Uani 0.5 1 d D U P J 2
H20E H 0.875065 0.780306 0.312179 0.038 Uiso 0.5 1 calc R U P J 2
H20F H 0.999531 0.776318 0.349590 0.038 Uiso 0.5 1 calc R U P J 2
C208 C 0.9314(7) 0.80537(11) 0.4059(5) 0.0316(16) Uani 0.5 1 d D U P J 2
C209 C 1.0215(6) 0.81282(12) 0.4659(6) 0.0371(16) Uani 0.5 1 d D U P J 2
H209 H 1.080461 0.802550 0.481562 0.045 Uiso 0.5 1 calc R U P J 2
C210 C 1.0227(8) 0.83525(14) 0.5017(6) 0.043(2) Uani 0.5 1 d D U P J 2
H210 H 1.081815 0.840633 0.542324 0.051 Uiso 0.5 1 calc R U P J 2
C211 C 0.9350(12) 0.84950(15) 0.4762(10) 0.047(3) Uani 0.5 1 d D U P J 2
H211 H 0.933808 0.864611 0.502835 0.056 Uiso 0.5 1 calc R U P J 2
N8' N 0.8525(7) 0.84324(12) 0.4166(7) 0.052(2) Uani 0.5 1 d D U P J 2
C212 C 0.8538(9) 0.82165(12) 0.3828(9) 0.043(3) Uani 0.5 1 d D U P J 2
H212 H 0.795725 0.817268 0.339013 0.052 Uiso 0.5 1 calc R U P J 2
C113 C 0.8503(3) 0.53486(8) 0.3804(3) 0.0366(9) Uani 1 1 d . . . . .
H11A H 0.911303 0.535113 0.429456 0.044 Uiso 1 1 calc R U . . .
H11B H 0.823867 0.518666 0.374505 0.044 Uiso 1 1 calc R U . . .
C114 C 0.8939(3) 0.54230(8) 0.2861(3) 0.0374(9) Uani 1 1 d . . . . .
H11C H 0.831981 0.547341 0.242808 0.045 Uiso 1 1 calc R U . . .
H11D H 0.943588 0.555707 0.296815 0.045 Uiso 1 1 calc R U . . .
C115 C 0.9553(3) 0.52281(7) 0.2395(3) 0.0343(8) Uani 1 1 d . . . . .
H11E H 1.016855 0.517565 0.282734 0.041 Uiso 1 1 calc R U . . .
H11F H 0.905501 0.509483 0.227123 0.041 Uiso 1 1 calc R U . . .
C116 C 0.9985(4) 0.53105(8) 0.1477(3) 0.0427(10) Uani 1 1 d . . . . .
H11G H 1.045823 0.544770 0.160148 0.051 Uiso 1 1 calc R U . . .
H11H H 0.936426 0.535861 0.104108 0.051 Uiso 1 1 calc R U . . .
N1A N 0.5221(3) 0.60075(7) 0.5017(2) 0.0425(8) Uani 1 1 d D . . . .
C1A C 0.5382(4) 0.61999(8) 0.5027(3) 0.0399(9) Uani 1 1 d D . . . .
C2A C 0.5598(6) 0.64468(8) 0.5036(4) 0.0774(19) Uani 1 1 d D . . . .
H2AA H 0.600227 0.648832 0.448331 0.116 Uiso 1 1 calc R U . . .
H2AB H 0.603426 0.648756 0.561470 0.116 Uiso 1 1 calc R U . . .
H2AC H 0.490391 0.653173 0.501593 0.116 Uiso 1 1 calc R U . . .
N1B N 0.3158(13) 0.5161(3) -0.0387(12) 0.094(5) Uani 0.875 1 d D U P K 1
C1B C 0.3763(5) 0.50196(10) -0.0201(4) 0.0520(14) Uani 0.875 1 d D U P K 1
C2B C 0.4466(5) 0.48194(8) -0.0134(4) 0.0446(13) Uani 0.875 1 d D U P K 1
H2BA H 0.488115 0.481983 0.047989 0.067 Uiso 0.875 1 calc R U P K 1
H2BB H 0.497479 0.482385 -0.064240 0.067 Uiso 0.875 1 calc R U P K 1
H2BC H 0.402224 0.467817 -0.019222 0.067 Uiso 0.875 1 calc R U P K 1
C1B' C 0.3997(17) 0.4874(5) -0.025(4) 0.065(10) Uani 0.125 1 d D U P L 2
H1B3 H 0.373043 0.475367 0.017529 0.078 Uiso 0.125 1 calc R U P L 2
H1B4 H 0.394676 0.481336 -0.090911 0.078 Uiso 0.125 1 calc R U P L 2
Cl1B Cl 0.5373(9) 0.49562(19) 0.0094(8) 0.065(3) Uani 0.125 1 d D U P L 2
Cl2B Cl 0.322(2) 0.5136(6) -0.017(2) 0.078(7) Uani 0.125 1 d D U P L 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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
C2 C1 N1 107.5(3) . . ?
C2 C1 C5 130.8(3) . . ?
N1 C1 C5 121.6(3) . . ?
C20 O1 C17 119.2(4) . . ?
C17 O1 C20' 120.3(4) . . ?
C1 N1 C4 110.6(3) . . ?
C1 C2 C3 107.2(3) . . ?
C49' O2 C46 125.9(5) . . ?
C46 O2 C49 118.5(4) . . ?
C30 N2 C33 110.4(3) . . ?
C59 N3 C62 110.1(3) . . ?
C4 C3 C2 108.7(3) . . ?
C91 N4 C88 109.9(3) . . ?
C3 C4 N1 106.0(3) . . ?
C3 C4 C92 132.0(3) . . ?
N1 C4 C92 122.0(3) . . ?
C30 C5 C1 107.5(3) . . ?
C30 C5 C6 112.9(3) . . ?
C1 C5 C6 110.8(3) . . ?
C30 C5 C26 110.3(3) . . ?
C1 C5 C26 107.7(3) . . ?
C6 C5 C26 107.5(3) . . ?
C7 C6 C11 117.4(3) . . ?
C7 C6 C5 120.3(3) . . ?
C11 C6 C5 122.3(3) . . ?
C6 C7 C8 122.0(3) . . ?
C7 C8 C9 119.7(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 C12 119.7(4) . . ?
C8 C9 C12 121.5(3) . . ?
C11 C10 C9 120.9(3) . . ?
C10 C11 C6 121.2(3) . . ?
C13 C12 C9 176.6(4) . . ?
C12 C13 C14 177.1(4) . . ?
C15 C14 C19 121.9(5) . . ?
C15 C14 C13 119.2(4) . . ?
C15' C14 C13 126.3(5) . . ?
C19 C14 C13 118.8(4) . . ?
C15' C14 C19' 114.7(5) . . ?
C13 C14 C19' 118.9(4) . . ?
C16' C17 O1 117.7(4) . . ?
O1 C17 C18 124.0(4) . . ?
C16' C17 C18' 123.7(5) . . ?
O1 C17 C18' 118.5(4) . . ?
O1 C17 C16 120.0(4) . . ?
C18 C17 C16 115.4(5) . . ?
C14 C15 C16 119.7(6) . . ?
C15 C16 C17 121.4(6) . . ?
C19 C18 C17 122.0(6) . . ?
C18 C19 C14 118.8(6) . . ?
C14 C15' C16' 123.3(7) . . ?
C17 C16' C15' 120.2(7) . . ?
C19' C18' C17 115.3(6) . . ?
C18' C19' C14 122.7(6) . . ?
O1 C20 C21 109.7(6) . . ?
C25 C21 C22 117.0(6) . . ?
C25 C21 C20 120.6(6) . . ?
C22 C21 C20 122.4(7) . . ?
C23 C22 C21 119.4(7) . . ?
C24 C23 C22 118.6(7) . . ?
N5 C24 C23 122.8(11) . . ?
C25 N5 C24 117.3(7) . . ?
N5 C25 C21 124.3(7) . . ?
O1 C20' C21' 110.0(6) . . ?
C25' C21' C22' 116.8(6) . . ?
C25' C21' C20' 119.7(6) . . ?
C22' C21' C20' 123.5(6) . . ?
C23' C22' C21' 119.4(7) . . ?
C24' C23' C22' 118.8(7) . . ?
N5' C24' C23' 122.7(11) . . ?
C25' N5' C24' 117.0(7) . . ?
N5' C25' C21' 124.8(7) . . ?
C27 C26 C5 114.8(3) . . ?
C26 C27 C28 111.4(3) . . ?
C29 C28 C27 114.0(3) . . ?
C28 C29 Cl1 111.7(3) . . ?
C31 C30 N2 107.3(3) . . ?
C31 C30 C5 130.9(3) . . ?
N2 C30 C5 121.7(3) . . ?
C30 C31 C32 107.7(3) . . ?
C33 C32 C31 108.0(3) . . ?
C32 C33 N2 106.6(3) . . ?
C32 C33 C34 132.2(3) . . ?
N2 C33 C34 121.2(3) . . ?
C33 C34 C59 108.6(3) . . ?
C33 C34 C55 108.9(3) . . ?
C59 C34 C55 109.1(3) . . ?
C33 C34 C35 108.4(3) . . ?
C59 C34 C35 112.7(3) . . ?
C55 C34 C35 109.0(3) . . ?
C40 C35 C36 117.7(3) . . ?
C40 C35 C34 122.9(3) . . ?
C36 C35 C34 119.5(3) . . ?
C37 C36 C35 120.8(3) . . ?
C36 C37 C38 121.1(3) . . ?
C37 C38 C39 118.4(4) . . ?
C37 C38 C41 121.1(4) . . ?
C39 C38 C41 120.5(4) . . ?
C40 C39 C38 120.4(4) . . ?
C39 C40 C35 121.4(4) . . ?
C42 C41 C38 177.7(4) . . ?
C41 C42 C43 177.6(4) . . ?
C44' C43 C48' 119.6(5) . . ?
C44' C43 C42 121.9(5) . . ?
C44 C43 C42 121.9(5) . . ?
C48' C43 C42 118.5(4) . . ?
C44 C43 C48 117.1(5) . . ?
C42 C43 C48 121.0(4) . . ?
O2 C46 C47 120.1(4) . . ?
O2 C46 C45 118.2(4) . . ?
C47 C46 C45 121.7(5) . . ?
O2 C46 C45' 124.4(4) . . ?
O2 C46 C47' 116.0(4) . . ?
C45' C46 C47' 119.7(5) . . ?
C43 C44 C45 122.6(7) . . ?
C46 C45 C44 118.6(7) . . ?
C46 C47 C48 119.5(6) . . ?
C47 C48 C43 120.4(6) . . ?
O2 C49 C50 105.9(6) . . ?
C43 C44' C45' 121.7(7) . . ?
C44' C45' C46 119.5(6) . . ?
C46 C47' C48' 120.1(6) . . ?
C47' C48' C43 119.2(6) . . ?
O2 C49' C50' 112.7(8) . . ?
C51 C50 C54 120.0 . . ?
C51 C50 C49 122.5(5) . . ?
C54 C50 C49 117.5(5) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 N6 120.0 . . ?
C53 N6 C54 120.0 . . ?
N6 C54 C50 120.0 . . ?
C54' C50' C51' 118.2(7) . . ?
C54' C50' C49' 120.3(8) . . ?
C51' C50' C49' 121.3(8) . . ?
C52' C51' C50' 119.0(7) . . ?
C51' C52' C53' 121.0(8) . . ?
N6' C53' C52' 120.4(8) . . ?
C54' N6' C53' 117.1(7) . . ?
C50' C54' N6' 123.6(7) . . ?
C56 C55 C34 117.7(5) . . ?
C34 C55 C56' 109.3(6) . . ?
C57 C56 C55 111.7(6) . . ?
C56 C57 C58 114.6(5) . . ?
C57 C58 Cl2 111.0(6) . . ?
C57' C56' C55 119.3(10) . . ?
C56' C57' C58' 111.4(8) . . ?
C57' C58' Cl2' 111.9(8) . . ?
C60 C59 N3 106.7(3) . . ?
C60 C59 C34 130.6(3) . . ?
N3 C59 C34 122.7(3) . . ?
C59 C60 C61 108.3(4) . . ?
C62 C61 C60 107.7(4) . . ?
C61 C62 N3 107.1(3) . . ?
C61 C62 C63 130.7(4) . . ?
N3 C62 C63 122.2(3) . . ?
C62 C63 C88 108.4(3) . . ?
C62 C63 C64 111.0(3) . . ?
C88 C63 C64 110.1(3) . . ?
C62 C63 C84' 114.6(9) . . ?
C88 C63 C84' 114.7(7) . . ?
C64 C63 C84' 97.6(9) . . ?
C62 C63 C84 107.6(6) . . ?
C88 C63 C84 104.8(5) . . ?
C64 C63 C84 114.5(5) . . ?
C65 C64 C69 117.2(5) . . ?
C65 C64 C63 120.0(4) . . ?
C69 C64 C63 122.7(4) . . ?
C66 C65 C64 120.8(4) . . ?
C65 C66 C67 121.2(4) . . ?
C68 C67 C66 117.5(5) . . ?
C68 C67 C70 121.6(5) . . ?
C66 C67 C70 120.9(4) . . ?
C69 C68 C67 120.5(4) . . ?
C68 C69 C64 122.6(4) . . ?
C71 C70 C67 175.8(5) . . ?
C70 C71 C72 177.0(5) . . ?
C77 C72 C73 124.7(7) . . ?
C77 C72 C71 118.6(5) . . ?
C73 C72 C71 116.3(5) . . ?
C73' C72 C71 127.5(6) . . ?
C73' C72 C77' 106.8(7) . . ?
C71 C72 C77' 125.7(5) . . ?
O3 C75 C76 131.0(7) . . ?
C74' C75 C76' 132.4(8) . . ?
C74' C75 O3' 119.0(9) . . ?
C76' C75 O3' 108.2(8) . . ?
O3 C75 C74 114.4(6) . . ?
C76 C75 C74 113.8(5) . . ?
C74 C73 C72 116.2(7) . . ?
C73 C74 C75 122.0(6) . . ?
C77 C76 C75 123.9(6) . . ?
C72 C77 C76 118.9(7) . . ?
C74' C73' C72 128.9(8) . . ?
C75 C74' C73' 114.7(8) . . ?
C77' C76' C75 111.5(8) . . ?
C76' C77' C72 125.4(8) . . ?
C75 O3 C78 112.3(7) . . ?
O3 C78 C79 107.0(6) . . ?
C83 C79 C80 117.3(7) . . ?
C83 C79 C78 121.1(7) . . ?
C80 C79 C78 121.6(7) . . ?
C81 C80 C79 123.3(9) . . ?
C80 C81 C82 116.9(8) . . ?
C81 C82 N7 123.3(8) . . ?
C83 N7 C82 116.0(7) . . ?
N7 C83 C79 123.1(7) . . ?
C78' O3' C75 130.5(11) . . ?
O3' C78' C79' 113.1(8) . . ?
C83' C79' C80' 116.6(9) . . ?
C83' C79' C78' 118.4(8) . . ?
C80' C79' C78' 124.3(9) . . ?
C81' C80' C79' 122.8(10) . . ?
C80' C81' C82' 116.9(10) . . ?
C81' C82' N7' 123.3(10) . . ?
C83' N7' C82' 114.8(9) . . ?
N7' C83' C79' 124.1(9) . . ?
C85 C84 C63 114.1(7) . . ?
C86 C85 C84 113.2(6) . . ?
C87 C86 C85 115.6(6) . . ?
C86 C87 Cl3 109.6(7) . . ?
C63 C84' C85' 118.6(11) . . ?
C86' C85' C84' 111.6(10) . . ?
C87' C86' C85' 115.6(9) . . ?
C86' C87' Cl3' 108.9(8) . . ?
C89 C88 N4 107.2(4) . . ?
C89 C88 C63 131.1(3) . . ?
N4 C88 C63 121.8(4) . . ?
C88 C89 C90 108.0(4) . . ?
C91 C90 C89 107.9(4) . . ?
C90 C91 N4 107.0(3) . . ?
C90 C91 C92 131.8(4) . . ?
N4 C91 C92 121.0(3) . . ?
C4 C92 C91 109.3(3) . . ?
C4 C92 C93 111.2(3) . . ?
C91 C92 C93 110.0(3) . . ?
C4 C92 C113 108.9(3) . . ?
C91 C92 C113 107.7(3) . . ?
C93 C92 C113 109.6(3) . . ?
C94 C93 C98 118.0(4) . . ?
C94 C93 C92 120.9(3) . . ?
C98 C93 C92 121.1(3) . . ?
C95 C94 C93 121.9(3) . . ?
C94 C95 C96 119.7(4) . . ?
C95 C96 C97 118.6(4) . . ?
C95 C96 C99 121.6(4) . . ?
C97 C96 C99 119.7(4) . . ?
C98 C97 C96 120.5(4) . . ?
C97 C98 C93 121.1(4) . . ?
C100 C99 C96 175.1(4) . . ?
C99 C100 C101 178.8(4) . . ?
C206 C101 C202 127.7(5) . . ?
C206 C101 C100 117.6(4) . . ?
C202 C101 C100 114.6(4) . . ?
C100 C101 C106 126.6(4) . . ?
C100 C101 C102 123.2(4) . . ?
C106 C101 C102 110.2(4) . . ?
O4' C104 C205 122.4(6) . . ?
C105 C104 O4 118.7(6) . . ?
C105 C104 C103 129.1(5) . . ?
O4 C104 C103 112.1(6) . . ?
O4' C104 C203 125.8(6) . . ?
C205 C104 C203 111.8(5) . . ?
C103 C102 C101 125.4(6) . . ?
C102 C103 C104 113.6(6) . . ?
C104 C105 C106 115.2(6) . . ?
C105 C106 C101 126.0(6) . . ?
C107 O4 C104 105.4(6) . . ?
O4 C107 C108 101.1(6) . . ?
C112 C108 C109 118.0(7) . . ?
C112 C108 C107 122.8(7) . . ?
C109 C108 C107 118.8(6) . . ?
C110 C109 C108 118.7(7) . . ?
C111 C110 C109 117.4(8) . . ?
N8 C111 C110 123.9(8) . . ?
C111 N8 C112 117.8(7) . . ?
N8 C112 C108 123.8(8) . . ?
C203 C202 C101 115.0(6) . . ?
C202 C203 C104 123.5(6) . . ?
C206 C205 C104 124.4(6) . . ?
C101 C206 C205 117.5(6) . . ?
C104 O4' C207 127.6(8) . . ?
O4' C207 C208 112.4(6) . . ?
C212 C208 C209 116.2(6) . . ?
C212 C208 C207 123.3(7) . . ?
C209 C208 C207 120.5(6) . . ?
C210 C209 C208 119.4(6) . . ?
C211 C210 C209 117.8(7) . . ?
N8' C211 C210 123.7(8) . . ?
C211 N8' C212 117.2(7) . . ?
N8' C212 C208 125.5(8) . . ?
C114 C113 C92 114.4(3) . . ?
C115 C114 C113 112.2(3) . . ?
C116 C115 C114 110.3(3) . . ?
C115 C116 Cl4 112.1(3) . . ?
N1A C1A C2A 179.5(6) . . ?
N1B C1B C2B 169.1(12) . . ?
Cl1B C1B' Cl2B 104.5(13) . . ?
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
C1 C2 1.364(5) . ?
C1 N1 1.365(5) . ?
C1 C5 1.531(5) . ?
O1 C20 1.337(7) . ?
O1 C17 1.362(4) . ?
O1 C20' 1.481(8) . ?
N1 C4 1.381(5) . ?
Cl1 C29 1.796(4) . ?
C2 C3 1.417(6) . ?
O2 C49' 1.301(10) . ?
O2 C46 1.363(5) . ?
O2 C49 1.419(8) . ?
N2 C30 1.368(4) . ?
N2 C33 1.381(4) . ?
Cl4 C116 1.778(5) . ?
N3 C59 1.372(5) . ?
N3 C62 1.377(5) . ?
C3 C4 1.367(6) . ?
N4 C91 1.367(5) . ?
N4 C88 1.378(5) . ?
C4 C92 1.518(6) . ?
C5 C30 1.517(5) . ?
C5 C6 1.537(5) . ?
C5 C26 1.558(5) . ?
C6 C7 1.390(5) . ?
C6 C11 1.401(5) . ?
C7 C8 1.389(5) . ?
C8 C9 1.400(6) . ?
C9 C10 1.389(5) . ?
C9 C12 1.442(5) . ?
C10 C11 1.380(5) . ?
C12 C13 1.200(5) . ?
C13 C14 1.445(5) . ?
C14 C15 1.342(9) . ?
C14 C15' 1.376(9) . ?
C14 C19 1.390(8) . ?
C14 C19' 1.460(9) . ?
C17 C16' 1.304(9) . ?
C17 C18 1.400(8) . ?
C17 C18' 1.429(8) . ?
C17 C16 1.449(8) . ?
C15 C16 1.376(10) . ?
C18 C19 1.385(11) . ?
C15' C16' 1.385(11) . ?
C18' C19' 1.397(10) . ?
C20 C21 1.488(8) . ?
C21 C25 1.380(8) . ?
C21 C22 1.389(9) . ?
C22 C23 1.373(8) . ?
C23 C24 1.379(11) . ?
C24 N5 1.331(10) . ?
N5 C25 1.330(9) . ?
C20' C21' 1.485(8) . ?
C21' C25' 1.379(9) . ?
C21' C22' 1.387(9) . ?
C22' C23' 1.374(8) . ?
C23' C24' 1.379(11) . ?
C24' N5' 1.331(10) . ?
N5' C25' 1.329(8) . ?
C26 C27 1.524(5) . ?
C27 C28 1.538(5) . ?
C28 C29 1.511(5) . ?
C30 C31 1.364(5) . ?
C31 C32 1.420(5) . ?
C32 C33 1.366(5) . ?
C33 C34 1.523(5) . ?
C34 C59 1.520(5) . ?
C34 C55 1.541(5) . ?
C34 C35 1.542(5) . ?
C35 C40 1.391(5) . ?
C35 C36 1.403(5) . ?
C36 C37 1.373(5) . ?
C37 C38 1.390(5) . ?
C38 C39 1.393(6) . ?
C38 C41 1.440(6) . ?
C39 C40 1.380(6) . ?
C41 C42 1.195(6) . ?
C42 C43 1.439(6) . ?
C43 C44' 1.347(9) . ?
C43 C44 1.364(9) . ?
C43 C48' 1.431(8) . ?
C43 C48 1.455(8) . ?
C46 C47 1.372(8) . ?
C46 C45 1.387(9) . ?
C46 C45' 1.402(9) . ?
C46 C47' 1.394(8) . ?
C44 C45 1.388(12) . ?
C47 C48 1.375(11) . ?
C49 C50 1.494(9) . ?
C44' C45' 1.386(11) . ?
C47' C48' 1.390(10) . ?
C49' C50' 1.483(13) . ?
C50 C51 1.3900 . ?
C50 C54 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 N6 1.3900 . ?
N6 C54 1.3900 . ?
C50' C54' 1.375(6) . ?
C50' C51' 1.388(6) . ?
C51' C52' 1.383(7) . ?
C52' C53' 1.386(7) . ?
C53' N6' 1.381(7) . ?
N6' C54' 1.379(6) . ?
C55 C56 1.539(6) . ?
C55 C56' 1.546(7) . ?
C56 C57 1.490(9) . ?
C57 C58 1.600(9) . ?
C58 Cl2 1.737(8) . ?
C56' C57' 1.491(10) . ?
C57' C58' 1.598(11) . ?
C58' Cl2' 1.732(10) . ?
C59 C60 1.363(5) . ?
C60 C61 1.412(6) . ?
C61 C62 1.359(6) . ?
C62 C63 1.527(6) . ?
C63 C88 1.526(6) . ?
C63 C64 1.529(7) . ?
C63 C84' 1.541(7) . ?
C63 C84 1.559(6) . ?
C64 C65 1.394(6) . ?
C64 C69 1.396(6) . ?
C65 C66 1.373(8) . ?
C66 C67 1.418(7) . ?
C67 C68 1.390(6) . ?
C67 C70 1.423(8) . ?
C68 C69 1.365(7) . ?
C70 C71 1.187(7) . ?
C71 C72 1.459(8) . ?
C72 C77 1.320(9) . ?
C72 C73 1.397(10) . ?
C72 C73' 1.440(12) . ?
C72 C77' 1.547(12) . ?
C75 C74' 1.246(11) . ?
C75 O3 1.376(6) . ?
C75 C76 1.377(8) . ?
C75 C76' 1.405(11) . ?
C75 O3' 1.453(6) . ?
C75 C74 1.498(9) . ?
C73 C74 1.375(11) . ?
C76 C77 1.379(11) . ?
C73' C74' 1.360(16) . ?
C76' C77' 1.373(16) . ?
O3 C78 1.387(11) . ?
C78 C79 1.511(10) . ?
C79 C83 1.357(10) . ?
C79 C80 1.407(11) . ?
C80 C81 1.336(13) . ?
C81 C82 1.373(15) . ?
C82 N7 1.411(14) . ?
N7 C83 1.368(10) . ?
O3' C78' 1.396(12) . ?
C78' C79' 1.506(10) . ?
C79' C83' 1.364(11) . ?
C79' C80' 1.409(12) . ?
C80' C81' 1.338(14) . ?
C81' C82' 1.379(16) . ?
C82' N7' 1.418(15) . ?
N7' C83' 1.363(11) . ?
C84 C85 1.542(9) . ?
C85 C86 1.524(8) . ?
C86 C87 1.501(9) . ?
C87 Cl3 1.805(7) . ?
C84' C85' 1.545(10) . ?
C85' C86' 1.524(10) . ?
C86' C87' 1.502(10) . ?
C87' Cl3' 1.805(8) . ?
C88 C89 1.353(6) . ?
C89 C90 1.410(6) . ?
C90 C91 1.365(6) . ?
C91 C92 1.520(5) . ?
C92 C93 1.547(6) . ?
C92 C113 1.556(5) . ?
C93 C94 1.392(6) . ?
C93 C98 1.395(5) . ?
C94 C95 1.377(6) . ?
C95 C96 1.404(6) . ?
C96 C97 1.406(6) . ?
C96 C99 1.436(6) . ?
C97 C98 1.376(6) . ?
C99 C100 1.196(6) . ?
C100 C101 1.439(6) . ?
C101 C206 1.295(8) . ?
C101 C202 1.380(8) . ?
C101 C106 1.454(8) . ?
C101 C102 1.477(8) . ?
C104 C105 1.279(8) . ?
C104 O4' 1.341(7) . ?
C104 C205 1.406(8) . ?
C104 O4 1.411(8) . ?
C104 C103 1.426(7) . ?
C104 C203 1.499(8) . ?
C102 C103 1.363(8) . ?
C105 C106 1.395(8) . ?
O4 C107 1.403(9) . ?
C107 C108 1.514(9) . ?
C108 C112 1.357(9) . ?
C108 C109 1.415(10) . ?
C109 C110 1.390(10) . ?
C110 C111 1.383(11) . ?
C111 N8 1.328(9) . ?
N8 C112 1.331(9) . ?
C202 C203 1.383(8) . ?
C205 C206 1.401(8) . ?
O4' C207 1.414(8) . ?
C207 C208 1.503(8) . ?
C208 C212 1.362(9) . ?
C208 C209 1.419(10) . ?
C209 C210 1.389(9) . ?
C210 C211 1.382(11) . ?
C211 N8' 1.328(10) . ?
N8' C212 1.334(9) . ?
C113 C114 1.529(5) . ?
C114 C115 1.523(5) . ?
C115 C116 1.510(6) . ?
N1A C1A 1.127(5) . ?
C1A C2A 1.448(6) . ?
N1B C1B 1.124(7) . ?
C1B C2B 1.441(7) . ?
C1B' Cl1B 1.792(15) . ?
C1B' Cl2B 1.793(15) . ?
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 C1 N1 C4 2.2(4) . . . . ?
C5 C1 N1 C4 179.8(3) . . . . ?
N1 C1 C2 C3 -1.6(4) . . . . ?
C5 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 N1 0.8(4) . . . . ?
C2 C3 C4 C92 -179.4(4) . . . . ?
C1 N1 C4 C3 -1.9(4) . . . . ?
C1 N1 C4 C92 178.3(3) . . . . ?
C2 C1 C5 C30 91.9(4) . . . . ?
N1 C1 C5 C30 -85.0(4) . . . . ?
C2 C1 C5 C6 -144.2(4) . . . . ?
N1 C1 C5 C6 38.9(4) . . . . ?
C2 C1 C5 C26 -26.9(5) . . . . ?
N1 C1 C5 C26 156.2(3) . . . . ?
C30 C5 C6 C7 159.4(3) . . . . ?
C1 C5 C6 C7 38.7(4) . . . . ?
C26 C5 C6 C7 -78.7(4) . . . . ?
C30 C5 C6 C11 -23.9(4) . . . . ?
C1 C5 C6 C11 -144.6(3) . . . . ?
C26 C5 C6 C11 98.0(4) . . . . ?
C11 C6 C7 C8 3.2(5) . . . . ?
C5 C6 C7 C8 -180.0(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C7 C8 C9 C12 177.5(3) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C12 C9 C10 C11 -177.7(3) . . . . ?
C9 C10 C11 C6 1.2(5) . . . . ?
C7 C6 C11 C10 -3.4(5) . . . . ?
C5 C6 C11 C10 179.8(3) . . . . ?
C20' O1 C17 C16' 178.7(6) . . . . ?
C20 O1 C17 C18 9.3(8) . . . . ?
C20' O1 C17 C18' -5.6(7) . . . . ?
C20 O1 C17 C16 -179.7(6) . . . . ?
C19 C14 C15 C16 6.5(10) . . . . ?
C13 C14 C15 C16 -178.0(6) . . . . ?
C14 C15 C16 C17 1.2(11) . . . . ?
O1 C17 C16 C15 -179.6(6) . . . . ?
C18 C17 C16 C15 -7.9(9) . . . . ?
O1 C17 C18 C19 178.7(6) . . . . ?
C16 C17 C18 C19 7.4(10) . . . . ?
C17 C18 C19 C14 -0.4(11) . . . . ?
C15 C14 C19 C18 -7.0(10) . . . . ?
C13 C14 C19 C18 177.5(6) . . . . ?
C13 C14 C15' C16' 179.7(6) . . . . ?
C19' C14 C15' C16' -4.0(10) . . . . ?
O1 C17 C16' C15' 177.1(6) . . . . ?
C18' C17 C16' C15' 1.7(10) . . . . ?
C14 C15' C16' C17 1.1(11) . . . . ?
C16' C17 C18' C19' -1.1(9) . . . . ?
O1 C17 C18' C19' -176.4(5) . . . . ?
C17 C18' C19' C14 -2.2(9) . . . . ?
C15' C14 C19' C18' 4.6(9) . . . . ?
C13 C14 C19' C18' -178.8(6) . . . . ?
C17 O1 C20 C21 174.8(5) . . . . ?
O1 C20 C21 C25 -138.7(8) . . . . ?
O1 C20 C21 C22 43.6(12) . . . . ?
C25 C21 C22 C23 -4.1(16) . . . . ?
C20 C21 C22 C23 173.7(12) . . . . ?
C21 C22 C23 C24 8(3) . . . . ?
C22 C23 C24 N5 -9(5) . . . . ?
C23 C24 N5 C25 7(6) . . . . ?
C24 N5 C25 C21 -3(4) . . . . ?
C22 C21 C25 N5 1(2) . . . . ?
C20 C21 C25 N5 -176.4(19) . . . . ?
C17 O1 C20' C21' -172.6(5) . . . . ?
O1 C20' C21' C25' 157.8(8) . . . . ?
O1 C20' C21' C22' -23.0(14) . . . . ?
C25' C21' C22' C23' 5(2) . . . . ?
C20' C21' C22' C23' -174.1(15) . . . . ?
C21' C22' C23' C24' -8(3) . . . . ?
C22' C23' C24' N5' 8(5) . . . . ?
C23' C24' N5' C25' -6(5) . . . . ?
C24' N5' C25' C21' 4(4) . . . . ?
C22' C21' C25' N5' -3(2) . . . . ?
C20' C21' C25' N5' 175.9(18) . . . . ?
C30 C5 C26 C27 68.4(4) . . . . ?
C1 C5 C26 C27 -174.6(3) . . . . ?
C6 C5 C26 C27 -55.1(4) . . . . ?
C5 C26 C27 C28 -173.7(3) . . . . ?
C26 C27 C28 C29 -64.9(4) . . . . ?
C27 C28 C29 Cl1 -66.2(4) . . . . ?
C33 N2 C30 C31 -2.5(4) . . . . ?
C33 N2 C30 C5 -178.0(3) . . . . ?
C1 C5 C30 C31 -94.0(4) . . . . ?
C6 C5 C30 C31 143.4(4) . . . . ?
C26 C5 C30 C31 23.1(5) . . . . ?
C1 C5 C30 N2 80.2(4) . . . . ?
C6 C5 C30 N2 -42.4(4) . . . . ?
C26 C5 C30 N2 -162.6(3) . . . . ?
N2 C30 C31 C32 1.9(4) . . . . ?
C5 C30 C31 C32 176.8(3) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C32 C33 N2 -1.0(4) . . . . ?
C31 C32 C33 C34 177.6(4) . . . . ?
C30 N2 C33 C32 2.2(4) . . . . ?
C30 N2 C33 C34 -176.6(3) . . . . ?
C32 C33 C34 C59 104.6(4) . . . . ?
N2 C33 C34 C59 -77.0(4) . . . . ?
C32 C33 C34 C55 -14.1(5) . . . . ?
N2 C33 C34 C55 164.3(3) . . . . ?
C32 C33 C34 C35 -132.6(4) . . . . ?
N2 C33 C34 C35 45.8(4) . . . . ?
C33 C34 C35 C40 -142.8(3) . . . . ?
C59 C34 C35 C40 -22.5(5) . . . . ?
C55 C34 C35 C40 98.8(4) . . . . ?
C33 C34 C35 C36 38.8(4) . . . . ?
C59 C34 C35 C36 159.1(3) . . . . ?
C55 C34 C35 C36 -79.6(4) . . . . ?
C40 C35 C36 C37 4.2(5) . . . . ?
C34 C35 C36 C37 -177.3(3) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C36 C37 C38 C39 -4.0(6) . . . . ?
C36 C37 C38 C41 174.3(4) . . . . ?
C37 C38 C39 C40 3.5(6) . . . . ?
C41 C38 C39 C40 -174.8(4) . . . . ?
C38 C39 C40 C35 0.8(6) . . . . ?
C36 C35 C40 C39 -4.6(6) . . . . ?
C34 C35 C40 C39 176.9(4) . . . . ?
C49 O2 C46 C47 74.9(7) . . . . ?
C49 O2 C46 C45 -105.8(6) . . . . ?
C49' O2 C46 C45' -78.3(8) . . . . ?
C49' O2 C46 C47' 102.7(7) . . . . ?
C42 C43 C44 C45 177.8(6) . . . . ?
C48 C43 C44 C45 -4.0(10) . . . . ?
O2 C46 C45 C44 -176.7(6) . . . . ?
C47 C46 C45 C44 2.5(10) . . . . ?
C43 C44 C45 C46 0.3(11) . . . . ?
O2 C46 C47 C48 178.0(5) . . . . ?
C45 C46 C47 C48 -1.3(10) . . . . ?
C46 C47 C48 C43 -2.7(10) . . . . ?
C44 C43 C48 C47 5.2(9) . . . . ?
C42 C43 C48 C47 -176.6(6) . . . . ?
C46 O2 C49 C50 -176.7(4) . . . . ?
C48' C43 C44' C45' 6.2(9) . . . . ?
C42 C43 C44' C45' -176.1(6) . . . . ?
C43 C44' C45' C46 -5.7(10) . . . . ?
O2 C46 C45' C44' -175.8(5) . . . . ?
C47' C46 C45' C44' 3.2(9) . . . . ?
O2 C46 C47' C48' 177.6(5) . . . . ?
C45' C46 C47' C48' -1.5(9) . . . . ?
C46 C47' C48' C43 2.0(10) . . . . ?
C44' C43 C48' C47' -4.3(9) . . . . ?
C42 C43 C48' C47' 177.8(5) . . . . ?
C46 O2 C49' C50' 175.4(6) . . . . ?
O2 C49 C50 C51 -66.6(7) . . . . ?
O2 C49 C50 C54 112.0(6) . . . . ?
C54 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C52 178.6(7) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 N6 0.0 . . . . ?
C52 C53 N6 C54 0.0 . . . . ?
C53 N6 C54 C50 0.0 . . . . ?
C51 C50 C54 N6 0.0 . . . . ?
C49 C50 C54 N6 -178.6(7) . . . . ?
O2 C49' C50' C54' -154.2(13) . . . . ?
O2 C49' C50' C51' 19.6(16) . . . . ?
C54' C50' C51' C52' -7(2) . . . . ?
C49' C50' C51' C52' 178.8(16) . . . . ?
C50' C51' C52' C53' 7(3) . . . . ?
C51' C52' C53' N6' -6(3) . . . . ?
C52' C53' N6' C54' 6(3) . . . . ?
C51' C50' C54' N6' 8(2) . . . . ?
C49' C50' C54' N6' -178.0(14) . . . . ?
C53' N6' C54' C50' -7(3) . . . . ?
C33 C34 C55 C56 178.1(6) . . . . ?
C59 C34 C55 C56 59.7(6) . . . . ?
C35 C34 C55 C56 -63.7(6) . . . . ?
C33 C34 C55 C56' -164.8(8) . . . . ?
C59 C34 C55 C56' 76.8(8) . . . . ?
C35 C34 C55 C56' -46.6(8) . . . . ?
C34 C55 C56 C57 -152.4(7) . . . . ?
C55 C56 C57 C58 168.5(7) . . . . ?
C56 C57 C58 Cl2 60.1(9) . . . . ?
C34 C55 C56' C57' -163.0(11) . . . . ?
C55 C56' C57' C58' 72.6(19) . . . . ?
C56' C57' C58' Cl2' 169.8(10) . . . . ?
C62 N3 C59 C60 -2.5(4) . . . . ?
C62 N3 C59 C34 -180.0(3) . . . . ?
C33 C34 C59 C60 -100.4(5) . . . . ?
C55 C34 C59 C60 18.2(5) . . . . ?
C35 C34 C59 C60 139.4(4) . . . . ?
C33 C34 C59 N3 76.5(4) . . . . ?
C55 C34 C59 N3 -164.9(3) . . . . ?
C35 C34 C59 N3 -43.7(4) . . . . ?
N3 C59 C60 C61 1.2(5) . . . . ?
C34 C59 C60 C61 178.4(4) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C60 C61 C62 N3 -2.0(5) . . . . ?
C60 C61 C62 C63 178.3(4) . . . . ?
C59 N3 C62 C61 2.8(5) . . . . ?
C59 N3 C62 C63 -177.5(4) . . . . ?
C61 C62 C63 C88 95.8(5) . . . . ?
N3 C62 C63 C88 -83.8(5) . . . . ?
C61 C62 C63 C64 -143.2(5) . . . . ?
N3 C62 C63 C64 37.2(5) . . . . ?
C61 C62 C63 C84' -33.8(11) . . . . ?
N3 C62 C63 C84' 146.6(9) . . . . ?
C61 C62 C63 C84 -17.1(8) . . . . ?
N3 C62 C63 C84 163.3(5) . . . . ?
C62 C63 C64 C65 34.5(5) . . . . ?
C88 C63 C64 C65 154.6(4) . . . . ?
C84' C63 C64 C65 -85.6(8) . . . . ?
C84 C63 C64 C65 -87.6(6) . . . . ?
C62 C63 C64 C69 -147.9(4) . . . . ?
C88 C63 C64 C69 -27.8(5) . . . . ?
C84' C63 C64 C69 92.1(8) . . . . ?
C84 C63 C64 C69 90.0(6) . . . . ?
C69 C64 C65 C66 4.6(6) . . . . ?
C63 C64 C65 C66 -177.6(4) . . . . ?
C64 C65 C66 C67 -1.4(7) . . . . ?
C65 C66 C67 C68 -3.0(6) . . . . ?
C65 C66 C67 C70 174.5(4) . . . . ?
C66 C67 C68 C69 4.1(6) . . . . ?
C70 C67 C68 C69 -173.4(4) . . . . ?
C67 C68 C69 C64 -0.9(6) . . . . ?
C65 C64 C69 C68 -3.6(6) . . . . ?
C63 C64 C69 C68 178.7(4) . . . . ?
C77 C72 C73 C74 5.9(11) . . . . ?
C71 C72 C73 C74 178.7(6) . . . . ?
C72 C73 C74 C75 -0.8(11) . . . . ?
O3 C75 C74 C73 -174.2(8) . . . . ?
C76 C75 C74 C73 -3.3(10) . . . . ?
O3 C75 C76 C77 172.0(9) . . . . ?
C74 C75 C76 C77 3.0(10) . . . . ?
C73 C72 C77 C76 -6.4(11) . . . . ?
C71 C72 C77 C76 -179.1(6) . . . . ?
C75 C76 C77 C72 1.6(11) . . . . ?
C71 C72 C73' C74' 177.5(8) . . . . ?
C77' C72 C73' C74' -1.0(11) . . . . ?
C76' C75 C74' C73' -4.2(13) . . . . ?
O3' C75 C74' C73' -177.3(11) . . . . ?
C72 C73' C74' C75 2.3(14) . . . . ?
C74' C75 C76' C77' 4.4(12) . . . . ?
O3' C75 C76' C77' 178.0(11) . . . . ?
C75 C76' C77' C72 -2.5(12) . . . . ?
C73' C72 C77' C76' 1.3(11) . . . . ?
C71 C72 C77' C76' -177.3(7) . . . . ?
C76 C75 O3 C78 17.6(14) . . . . ?
C74 C75 O3 C78 -173.4(8) . . . . ?
C75 O3 C78 C79 173.2(8) . . . . ?
O3 C78 C79 C83 157.7(10) . . . . ?
O3 C78 C79 C80 -23.3(13) . . . . ?
C83 C79 C80 C81 -2.7(17) . . . . ?
C78 C79 C80 C81 178.2(10) . . . . ?
C79 C80 C81 C82 -0.2(17) . . . . ?
C80 C81 C82 N7 0.8(17) . . . . ?
C81 C82 N7 C83 1.7(16) . . . . ?
C82 N7 C83 C79 -4.9(15) . . . . ?
C80 C79 C83 N7 5.4(16) . . . . ?
C78 C79 C83 N7 -175.5(9) . . . . ?
C74' C75 O3' C78' -178.5(15) . . . . ?
C76' C75 O3' C78' 7(2) . . . . ?
C75 O3' C78' C79' -179.2(15) . . . . ?
O3' C78' C79' C83' 99.9(15) . . . . ?
O3' C78' C79' C80' -89.9(16) . . . . ?
C83' C79' C80' C81' -12(2) . . . . ?
C78' C79' C80' C81' 177.2(14) . . . . ?
C79' C80' C81' C82' 4(3) . . . . ?
C80' C81' C82' N7' 8(3) . . . . ?
C81' C82' N7' C83' -10(2) . . . . ?
C82' N7' C83' C79' 1(2) . . . . ?
C80' C79' C83' N7' 10(2) . . . . ?
C78' C79' C83' N7' -179.4(12) . . . . ?
C62 C63 C84 C85 -65.1(9) . . . . ?
C88 C63 C84 C85 179.6(7) . . . . ?
C64 C63 C84 C85 58.9(10) . . . . ?
C63 C84 C85 C86 179.9(7) . . . . ?
C84 C85 C86 C87 71.3(11) . . . . ?
C85 C86 C87 Cl3 64.7(12) . . . . ?
C62 C63 C84' C85' -63(2) . . . . ?
C88 C63 C84' C85' 170.2(14) . . . . ?
C64 C63 C84' C85' 53.9(18) . . . . ?
C63 C84' C85' C86' 158.0(15) . . . . ?
C84' C85' C86' C87' 57(2) . . . . ?
C85' C86' C87' Cl3' 62(2) . . . . ?
C91 N4 C88 C89 -1.9(5) . . . . ?
C91 N4 C88 C63 178.2(4) . . . . ?
C62 C63 C88 C89 -108.1(5) . . . . ?
C64 C63 C88 C89 130.3(5) . . . . ?
C84' C63 C88 C89 21.4(12) . . . . ?
C84 C63 C88 C89 6.6(8) . . . . ?
C62 C63 C88 N4 71.8(5) . . . . ?
C64 C63 C88 N4 -49.9(5) . . . . ?
C84' C63 C88 N4 -158.8(11) . . . . ?
C84 C63 C88 N4 -173.5(6) . . . . ?
N4 C88 C89 C90 1.3(5) . . . . ?
C63 C88 C89 C90 -178.8(4) . . . . ?
C88 C89 C90 C91 -0.3(6) . . . . ?
C89 C90 C91 N4 -0.9(5) . . . . ?
C89 C90 C91 C92 174.2(4) . . . . ?
C88 N4 C91 C90 1.7(5) . . . . ?
C88 N4 C91 C92 -174.0(4) . . . . ?
C3 C4 C92 C91 -99.3(5) . . . . ?
N1 C4 C92 C91 80.4(4) . . . . ?
C3 C4 C92 C93 139.0(4) . . . . ?
N1 C4 C92 C93 -41.2(4) . . . . ?
C3 C4 C92 C113 18.1(5) . . . . ?
N1 C4 C92 C113 -162.1(3) . . . . ?
C90 C91 C92 C4 115.8(5) . . . . ?
N4 C91 C92 C4 -69.7(5) . . . . ?
C90 C91 C92 C93 -121.8(5) . . . . ?
N4 C91 C92 C93 52.7(5) . . . . ?
C90 C91 C92 C113 -2.4(6) . . . . ?
N4 C91 C92 C113 172.2(4) . . . . ?
C4 C92 C93 C94 150.2(3) . . . . ?
C91 C92 C93 C94 28.9(5) . . . . ?
C113 C92 C93 C94 -89.4(4) . . . . ?
C4 C92 C93 C98 -31.5(5) . . . . ?
C91 C92 C93 C98 -152.7(3) . . . . ?
C113 C92 C93 C98 89.0(4) . . . . ?
C98 C93 C94 C95 4.2(5) . . . . ?
C92 C93 C94 C95 -177.4(3) . . . . ?
C93 C94 C95 C96 0.0(6) . . . . ?
C94 C95 C96 C97 -4.1(6) . . . . ?
C94 C95 C96 C99 172.8(4) . . . . ?
C95 C96 C97 C98 3.9(6) . . . . ?
C99 C96 C97 C98 -173.1(4) . . . . ?
C96 C97 C98 C93 0.4(6) . . . . ?
C94 C93 C98 C97 -4.4(5) . . . . ?
C92 C93 C98 C97 177.1(3) . . . . ?
C100 C101 C102 C103 180.0(6) . . . . ?
C106 C101 C102 C103 -3.3(9) . . . . ?
C101 C102 C103 C104 -0.7(10) . . . . ?
C105 C104 C103 C102 7.9(10) . . . . ?
O4 C104 C103 C102 -167.3(7) . . . . ?
O4 C104 C105 C106 165.7(7) . . . . ?
C103 C104 C105 C106 -9.3(10) . . . . ?
C104 C105 C106 C101 3.8(10) . . . . ?
C100 C101 C106 C105 178.4(6) . . . . ?
C102 C101 C106 C105 1.8(9) . . . . ?
C105 C104 O4 C107 76.0(10) . . . . ?
C103 C104 O4 C107 -108.2(8) . . . . ?
C104 O4 C107 C108 179.5(7) . . . . ?
O4 C107 C108 C112 144.1(11) . . . . ?
O4 C107 C108 C109 -28.1(11) . . . . ?
C112 C108 C109 C110 4.6(15) . . . . ?
C107 C108 C109 C110 177.1(9) . . . . ?
C108 C109 C110 C111 0.2(17) . . . . ?
C109 C110 C111 N8 -3(2) . . . . ?
C110 C111 N8 C112 1(2) . . . . ?
C111 N8 C112 C108 3.9(19) . . . . ?
C109 C108 C112 N8 -6.9(17) . . . . ?
C107 C108 C112 N8 -179.2(10) . . . . ?
C206 C101 C202 C203 3.8(10) . . . . ?
C100 C101 C202 C203 -179.9(5) . . . . ?
C101 C202 C203 C104 0.0(10) . . . . ?
O4' C104 C203 C202 175.1(8) . . . . ?
C205 C104 C203 C202 -3.3(9) . . . . ?
O4' C104 C205 C206 -174.8(8) . . . . ?
C203 C104 C205 C206 3.7(9) . . . . ?
C202 C101 C206 C205 -3.6(10) . . . . ?
C100 C101 C206 C205 -179.8(5) . . . . ?
C104 C205 C206 C101 -0.7(10) . . . . ?
C205 C104 O4' C207 -81.2(12) . . . . ?
C203 C104 O4' C207 100.6(10) . . . . ?
C104 O4' C207 C208 -170.1(8) . . . . ?
O4' C207 C208 C212 -102.6(12) . . . . ?
O4' C207 C208 C209 79.1(10) . . . . ?
C212 C208 C209 C210 3.7(14) . . . . ?
C207 C208 C209 C210 -177.9(8) . . . . ?
C208 C209 C210 C211 -0.4(16) . . . . ?
C209 C210 C211 N8' -3(2) . . . . ?
C210 C211 N8' C212 2(2) . . . . ?
C211 N8' C212 C208 1(2) . . . . ?
C209 C208 C212 N8' -4.5(19) . . . . ?
C207 C208 C212 N8' 177.2(11) . . . . ?
C4 C92 C113 C114 68.7(4) . . . . ?
C91 C92 C113 C114 -172.9(4) . . . . ?
C93 C92 C113 C114 -53.2(5) . . . . ?
C92 C113 C114 C115 -160.1(4) . . . . ?
C113 C114 C115 C116 -179.0(3) . . . . ?
C114 C115 C116 Cl4 178.1(3) . . . . ?
