#------------------------------------------------------------------------------
#$Date: 2019-01-11 01:50:55 +0200 (Fri, 11 Jan 2019) $
#$Revision: 212915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/04/1550427.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_1550427
loop_
_publ_author_name
'Gozálvez, Cristian'
'Zafra, José L.'
'Saeki, Akinori'
'Melle-Franco, Manuel'
'Casado Cordón, Juan'
'Mateo-Alonso, Aurelio'
_publ_section_title
;
 Charge Transport Modulation in Pseudorotaxane 1D Stacks of Acene and
 Azaacene Derivatives
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04845B
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'2(C46 H34 N6 O4), 2(C14 H12 N2 O4), 6(C2 H2 Cl4), C2 H6 O '
_chemical_formula_sum            'C134 H110 Cl24 N16 O17'
_chemical_formula_weight         3067.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-17T15:35:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-07-29 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.18(7)
_cell_angle_beta                 90.93(7)
_cell_angle_gamma                111.37(13)
_cell_formula_units_Z            2
_cell_length_a                   10.653(15)
_cell_length_b                   12.928(18)
_cell_length_c                   51.06(2)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      23.548
_cell_measurement_theta_min      2.445
_cell_measurement_wavelength     0.71073
_cell_volume                     6540(14)
_computing_cell_refinement
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_collection
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2439
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   52.00  100.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767   57.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   63.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -37.0000 -180.0000 155

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   80.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   24.50   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -37.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega   71.00  110.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -19.00   76.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -99.0000   60.0000 127

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   66.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   71.00  113.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000   60.0000 56

;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_orient_matrix_UB_11      0.0642238
_diffrn_orient_matrix_UB_12      -0.0031362
_diffrn_orient_matrix_UB_13      0.0025906
_diffrn_orient_matrix_UB_21      -0.0266244
_diffrn_orient_matrix_UB_22      -0.057615
_diffrn_orient_matrix_UB_23      -0.0036692
_diffrn_orient_matrix_UB_31      0.0177847
_diffrn_orient_matrix_UB_32      0.01261
_diffrn_orient_matrix_UB_33      -0.0131657
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Mo) X-ray micro-source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            49898
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.597
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.2217
_exptl_crystal_size_min          0.0611
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1805
_refine_ls_number_reflns         44245
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      4.091
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1169P)²+3.9084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.219
_reflns_number_gt                28051
_reflns_number_total             44245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04845b2.cif
_cod_data_source_block           a20160086_256m1p8eto
_cod_database_code               1550427
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2D Cl -0.18233(19) -0.95757(14) 0.18546(3) 0.0324(4) Uani 1 d . .
Cl3D Cl 0.09815(17) -0.90534(13) 0.20305(3) 0.0274(4) Uani 1 d . .
Cl5D Cl -0.23961(18) -0.88729(15) 0.24475(3) 0.0359(4) Uani 1 d . .
Cl6D Cl -0.0323(2) -0.71757(13) 0.21669(3) 0.0342(4) Uani 1 d . .
C1D C -0.0739(7) -0.9381(5) 0.21309(11) 0.0234(14) Uani 1 d . .
H1D H -0.1024 -1.0089 0.2226 0.028 Uiso 1 calc . .
C4D C -0.0750(7) -0.8462(5) 0.23177(12) 0.0274(15) Uani 1 d . .
H4D H -0.0084 -0.8379 0.2465 0.033 Uiso 1 calc . .
Cl26 Cl -0.2818(6) -0.4047(4) 0.26499(10) 0.0427(12) Uani 0.5 d A 1
Cl27 Cl -0.12274(19) -0.28770(16) 0.31014(3) 0.0373(4) Uani 1 d . .
Cl29 Cl -0.3856(2) -0.22642(18) 0.29422(3) 0.0469(5) Uani 1 d . .
Cl30 Cl -0.1086(5) -0.0550(3) 0.28172(8) 0.0269(10) Uani 0.5 d A 1
Cl33 Cl -0.3465(6) -0.4063(4) 0.26100(10) 0.0447(13) Uani 0.5 d A 2
Cl35 Cl -0.0776(5) -0.0808(4) 0.28727(9) 0.0367(12) Uani 0.5 d A 2
C25D C -0.1720(14) -0.2717(9) 0.2778(2) 0.027(3) Uani 0.5 d A 1
H25D H -0.0894 -0.248 0.2671 0.032 Uiso 0.5 calc A 1
C28D C -0.2421(11) -0.1845(9) 0.2747(2) 0.050(4) Uani 0.5 d A 1
H28E H -0.2725 -0.1875 0.256 0.06 Uiso 0.5 calc A 1
C31D C -0.2881(10) -0.2650(8) 0.2707(2) 0.025(3) Uani 0.5 d A 2
H31D H -0.2892 -0.2233 0.2546 0.03 Uiso 0.5 calc A 2
C34D C -0.1414(13) -0.2253(8) 0.2809(2) 0.028(3) Uani 0.5 d A 2
H34D H -0.086 -0.2438 0.2672 0.033 Uiso 0.5 calc A 2
Cl20 Cl 0.0287(2) -0.42230(15) 0.23763(3) 0.0425(5) Uani 1 d . .
Cl21 Cl 0.2893(2) -0.44817(18) 0.24724(4) 0.0565(6) Uani 1 d . .
Cl23 Cl 0.1996(2) -0.50050(17) 0.30742(4) 0.0506(6) Uani 1 d . .
Cl24 Cl 0.2061(2) -0.28672(15) 0.28880(4) 0.0439(5) Uani 1 d . .
C19D C 0.1215(8) -0.4780(6) 0.25918(13) 0.0394(19) Uani 1 d . .
H19D H 0.0742 -0.5605 0.2591 0.047 Uiso 1 calc . .
C22D C 0.1251(8) -0.4319(6) 0.28600(13) 0.0406(19) Uani 1 d . .
H22D H 0.0297 -0.4499 0.2912 0.049 Uiso 1 calc . .
Cl8D Cl -0.82329(18) -0.98305(13) 0.01733(3) 0.0291(4) Uani 1 d . .
Cl9D Cl -0.81616(16) -0.84023(13) -0.02586(2) 0.0227(3) Uani 1 d . .
Cl11 Cl -0.52175(18) -0.83269(18) -0.00283(3) 0.0423(5) Uani 1 d . .
Cl12 Cl -0.59203(19) -0.63725(14) 0.00760(3) 0.0342(4) Uani 1 d . .
C7D C -0.7759(6) -0.8431(5) 0.00775(10) 0.0219(14) Uani 1 d . .
H7D H -0.8306 -0.808 0.0179 0.026 Uiso 1 calc . .
C10D C -0.6280(7) -0.7767(6) 0.01460(12) 0.0306(16) Uani 1 d . .
H10E H -0.6121 -0.7808 0.0338 0.037 Uiso 1 calc . .
Cl40 Cl 0.02028(18) -0.65881(12) -0.00611(3) 0.0275(4) Uani 1 d . .
Cl41 Cl 0.21752(16) -0.43591(13) 0.00362(3) 0.0264(4) Uani 1 d . .
C39D C 0.0476(7) -0.5220(5) 0.00747(11) 0.0232(14) Uani 1 d . .
H39D H 0.0266 -0.5257 0.0265 0.028 Uiso 1 calc . .
Cl14 Cl -0.24002(18) -0.40577(14) 0.45318(3) 0.0315(4) Uani 1 d . .
Cl15 Cl 0.05612(17) -0.31018(14) 0.45326(3) 0.0293(4) Uani 1 d . .
Cl17 Cl 0.04185(18) -0.12810(14) 0.49794(3) 0.0343(4) Uani 1 d . .
Cl18 Cl -0.10002(19) -0.13463(15) 0.44841(3) 0.0377(4) Uani 1 d . .
C13D C -0.0882(7) -0.3169(6) 0.47139(12) 0.0339(17) Uani 1 d . .
H13D H -0.0836 -0.3518 0.4884 0.041 Uiso 1 calc . .
C16D C -0.0957(7) -0.2058(6) 0.47748(11) 0.0298(16) Uani 1 d . .
H16D H -0.1802 -0.2166 0.4871 0.036 Uiso 1 calc . .
Cl37 Cl -0.64475(16) -1.11316(13) 0.47250(3) 0.0264(4) Uani 1 d . .
Cl38 Cl -0.35656(16) -1.05343(13) 0.47949(3) 0.0263(4) Uani 1 d . .
C36D C -0.4932(6) -1.0095(5) 0.48550(10) 0.0211(14) Uani 1 d . .
H36D H -0.4777 -0.9386 0.4766 0.025 Uiso 1 calc . .
O8A O -0.7112(4) -0.7100(4) 0.48091(7) 0.0241(10) Uani 1 d . .
O12A O -0.0230(4) -0.6192(3) 0.47401(7) 0.0226(10) Uani 1 d . .
O22A O -0.8562(4) -0.7816(4) 0.27855(7) 0.0271(10) Uani 1 d . .
O26A O -0.1543(4) -0.6297(4) 0.27732(7) 0.0239(10) Uani 1 d . .
N1A N -0.3809(5) -0.7100(4) 0.47224(8) 0.0144(10) Uani 1 d . .
N9A N -0.6422(5) -0.8179(4) 0.45278(8) 0.0162(10) Uani 1 d . .
H9A H -0.574 -0.8341 0.4469 0.019 Uiso 1 calc . .
N13A N -0.1764(5) -0.7476(4) 0.44681(8) 0.0159(10) Uani 1 d . .
H13A H -0.2619 -0.7873 0.4432 0.019 Uiso 1 calc . .
N15A N -0.5079(5) -0.7451(4) 0.28424(8) 0.0157(10) Uani 1 d . .
N23A N -0.7438(5) -0.8324(4) 0.31044(8) 0.0200(11) Uani 1 d . .
H23A H -0.668 -0.8389 0.3156 0.024 Uiso 1 calc . .
N27A N -0.2742(5) -0.7650(4) 0.30420(8) 0.0172(11) Uani 1 d . .
H27A H -0.3544 -0.8047 0.3098 0.021 Uiso 1 calc . .
C2A C -0.4808(6) -0.6881(5) 0.48421(9) 0.0152(12) Uani 1 d . .
C3A C -0.4584(6) -0.6144(5) 0.50582(10) 0.0191(13) Uani 1 d . .
H3A H -0.5309 -0.5998 0.5137 0.023 Uiso 1 calc . .
C4A C -0.3276(7) -0.5628(5) 0.51550(10) 0.0206(14) Uani 1 d . .
H4A H -0.3093 -0.5132 0.5305 0.025 Uiso 1 calc . .
C5A C -0.2232(6) -0.5833(5) 0.50347(9) 0.0162(12) Uani 1 d . .
H5A H -0.1325 -0.5473 0.5097 0.019 Uiso 1 calc . .
C6A C -0.2558(6) -0.6590(4) 0.48178(9) 0.0149(12) Uani 1 d . .
C7A C -0.6213(6) -0.7401(5) 0.47253(10) 0.0167(13) Uani 1 d . .
C10A C -0.7759(6) -0.8744(5) 0.44128(9) 0.0192(13) Uani 1 d . .
H10A H -0.8372 -0.8398 0.4488 0.023 Uiso 1 calc . .
H10B H -0.8089 -0.9529 0.4463 0.023 Uiso 1 calc . .
C11A C -0.1413(6) -0.6741(4) 0.46751(9) 0.0143(12) Uani 1 d . .
C14A C -0.0714(6) -0.7610(5) 0.43032(10) 0.0195(13) Uani 1 d . .
H14A H -0.0561 -0.8291 0.4351 0.023 Uiso 1 calc . .
H14B H 0.0139 -0.697 0.434 0.023 Uiso 1 calc . .
C16A C -0.6220(6) -0.7456(5) 0.27236(9) 0.0162(12) Uani 1 d . .
C17A C -0.6248(6) -0.7044(5) 0.24775(10) 0.0202(13) Uani 1 d . .
H17A H -0.7071 -0.7056 0.24 0.024 Uiso 1 calc . .
C18A C -0.5058(6) -0.6618(5) 0.23472(10) 0.0190(13) Uani 1 d . .
H18A H -0.5055 -0.6348 0.2177 0.023 Uiso 1 calc . .
C19A C -0.3870(6) -0.6587(5) 0.24662(10) 0.0188(13) Uani 1 d . .
H19A H -0.3036 -0.6283 0.2381 0.023 Uiso 1 calc . .
C20A C -0.3931(6) -0.7015(5) 0.27152(10) 0.0149(12) Uani 1 d . .
C21A C -0.7521(6) -0.7902(5) 0.28712(10) 0.0204(14) Uani 1 d . .
C24A C -0.8610(6) -0.8677(5) 0.32732(10) 0.0220(14) Uani 1 d . .
H24A H -0.9221 -0.9434 0.3213 0.026 Uiso 1 calc . .
H24B H -0.9109 -0.817 0.3254 0.026 Uiso 1 calc . .
C25A C -0.2621(6) -0.6946(5) 0.28468(10) 0.0165(12) Uani 1 d . .
C28A C -0.1529(6) -0.7748(5) 0.31607(9) 0.0194(13) Uani 1 d . .
H28A H -0.0733 -0.7118 0.3106 0.023 Uiso 1 calc . .
H28B H -0.1445 -0.8441 0.3089 0.023 Uiso 1 calc . .
C29A C -0.7833(6) -0.8718(5) 0.41112(9) 0.0162(13) Uani 1 d . .
C30A C -0.8070(6) -0.9689(5) 0.39536(10) 0.0179(13) Uani 1 d . .
C31A C -0.8152(6) -1.0720(5) 0.40559(10) 0.0177(13) Uani 1 d . .
H31A H -0.802 -1.0754 0.4239 0.021 Uiso 1 calc . .
C32A C -0.8415(7) -1.1660(5) 0.38999(11) 0.0272(15) Uani 1 d . .
H32A H -0.8455 -1.2334 0.3974 0.033 Uiso 1 calc . .
C33A C -0.8627(7) -1.1625(6) 0.36262(11) 0.0268(15) Uani 1 d . .
H33A H -0.8821 -1.228 0.3517 0.032 Uiso 1 calc . .
C34A C -0.8557(6) -1.0669(6) 0.35199(11) 0.0253(15) Uani 1 d . .
H34A H -0.869 -1.0667 0.3336 0.03 Uiso 1 calc . .
C35A C -0.8290(6) -0.9659(5) 0.36722(10) 0.0189(13) Uani 1 d . .
C36A C -0.8233(6) -0.8686(5) 0.35591(10) 0.0198(14) Uani 1 d . .
C37A C -0.7889(6) -0.7685(5) 0.37169(10) 0.0179(13) Uani 1 d . .
C38A C -0.7775(6) -0.6652(5) 0.36119(11) 0.0233(14) Uani 1 d . .
H38A H -0.7897 -0.6626 0.3428 0.028 Uiso 1 calc . .
C39A C -0.7499(6) -0.5707(5) 0.37621(11) 0.0246(14) Uani 1 d . .
H39A H -0.7417 -0.5031 0.3684 0.029 Uiso 1 calc . .
C40A C -0.7333(6) -0.5738(5) 0.40390(11) 0.0244(14) Uani 1 d . .
H40A H -0.714 -0.5079 0.4147 0.029 Uiso 1 calc . .
C41A C -0.7451(6) -0.6707(5) 0.41494(11) 0.0201(13) Uani 1 d . .
H41A H -0.736 -0.6715 0.4335 0.024 Uiso 1 calc . .
C42A C -0.7707(6) -0.7714(5) 0.39964(10) 0.0158(12) Uani 1 d . .
C43A C -0.1072(6) -0.7692(5) 0.40117(10) 0.0147(12) Uani 1 d . .
C44A C -0.1397(6) -0.8712(5) 0.38650(10) 0.0158(12) Uani 1 d . .
C45A C -0.1485(6) -0.9720(5) 0.39813(10) 0.0186(13) Uani 1 d . .
H45A H -0.1335 -0.9711 0.4165 0.022 Uiso 1 calc . .
C46A C -0.1776(6) -1.0689(5) 0.38395(11) 0.0231(14) Uani 1 d . .
H46A H -0.181 -1.1343 0.3923 0.028 Uiso 1 calc . .
C47A C -0.2028(6) -1.0721(5) 0.35651(11) 0.0236(14) Uani 1 d . .
H47A H -0.2233 -1.1399 0.3464 0.028 Uiso 1 calc . .
C48A C -0.1977(6) -0.9789(5) 0.34458(11) 0.0222(14) Uani 1 d . .
H48A H -0.2179 -0.9835 0.3263 0.027 Uiso 1 calc . .
C49A C -0.1634(6) -0.8746(5) 0.35845(9) 0.0161(12) Uani 1 d . .
C50A C -0.1492(6) -0.7760(5) 0.34584(10) 0.0158(12) Uani 1 d . .
C51A C -0.1199(6) -0.6743(5) 0.36066(10) 0.0159(12) Uani 1 d . .
C52A C -0.1088(6) -0.5743(5) 0.34855(11) 0.0223(14) Uani 1 d . .
H52A H -0.1222 -0.5754 0.3301 0.027 Uiso 1 calc . .
C53A C -0.0796(7) -0.4777(5) 0.36285(11) 0.0252(15) Uani 1 d . .
H53A H -0.0722 -0.4118 0.3543 0.03 Uiso 1 calc . .
C54A C -0.0599(7) -0.4742(5) 0.39049(11) 0.0260(15) Uani 1 d . .
H54A H -0.0402 -0.4063 0.4004 0.031 Uiso 1 calc . .
C55A C -0.0693(6) -0.5682(5) 0.40268(11) 0.0209(14) Uani 1 d . .
H55A H -0.0555 -0.5647 0.4212 0.025 Uiso 1 calc . .
C56A C -0.0992(6) -0.6718(5) 0.38850(10) 0.0160(12) Uani 1 d . .
O42D O -0.697(2) -0.941(2) 0.1620(4) 0.041(7) Uani 0.202(10) d B 2
H42D H -0.71(3) -1.013(5) 0.161(5) 0.062 Uiso 0.202(10) d B 2
H44A H -0.467(4) -0.947(3) 0.1960(4) 0.062 Uiso 0.798(10) d B 1
H44B H -0.399(2) -0.8309(12) 0.1813(7) 0.062 Uiso 0.798(10) d B 1
H43D H -0.559(3) -0.8093(16) 0.1764(12) 0.062 Uiso 0.202(10) d B 2
H43E H -0.628(3) -0.927(5) 0.1972(6) 0.062 Uiso 0.202(10) d B 2
O45D O -0.4530(6) -0.9663(5) 0.15733(9) 0.0268(17) Uani 0.798(10) d B 1
H45D H -0.5151 -1.0292 0.1567 0.04 Uiso 0.798(10) calc B 1
C43D C -0.5970(6) -0.8870(6) 0.18112(13) 0.0363(17) Uani 1 d . .
H43A H -0.617(4) -0.865(5) 0.1639(5) 0.054 Uiso 0.798(10) d B 1
H43B H -0.591(4) -0.830(4) 0.1947(9) 0.054 Uiso 0.798(10) d B 1
H43C H -0.670(3) -0.958(2) 0.1845(12) 0.054 Uiso 0.798(10) d B 1
C44D C -0.4630(6) -0.9067(6) 0.18024(11) 0.0296(16) Uani 1 d . .
H44C H -0.468(17) -0.968(18) 0.170(3) 0.044 Uiso 0.202(10) d B 2
H44D H -0.426(14) -0.90(2) 0.1981(6) 0.044 Uiso 0.202(10) d B 2
H44E H -0.395(6) -0.836(19) 0.172(4) 0.044 Uiso 0.202(10) d B 2
O71A O -0.4455(4) -0.9029(3) 0.42925(6) 0.0181(9) Uani 1 d . .
O72A O -0.5309(5) -1.2961(4) 0.39699(8) 0.0330(12) Uani 1 d . .
O74A O -0.5298(4) -0.9176(3) 0.32458(7) 0.0220(10) Uani 1 d . .
O75A O -0.4207(5) -0.5190(4) 0.35676(7) 0.0266(10) Uani 1 d . .
N57A N -0.4630(5) -0.9056(4) 0.40381(8) 0.0164(11) Uani 1 d . .
N64A N -0.5075(5) -0.9139(4) 0.35012(8) 0.0163(11) Uani 1 d . .
C58A C -0.4917(6) -1.0055(5) 0.38948(10) 0.0147(12) Uani 1 d . .
C59A C -0.4966(6) -1.1007(5) 0.40218(11) 0.0210(13) Uani 1 d . .
H59A H -0.4802 -1.098 0.4206 0.025 Uiso 1 calc . .
C60A C -0.5260(6) -1.1986(5) 0.38740(11) 0.0216(14) Uani 1 d . .
C61A C -0.5543(7) -1.2033(5) 0.36015(11) 0.0249(14) Uani 1 d . .
H61A H -0.5776 -1.2721 0.3504 0.03 Uiso 1 calc . .
C62A C -0.5486(6) -1.1101(5) 0.34769(11) 0.0226(14) Uani 1 d . .
H62A H -0.5666 -1.1139 0.3293 0.027 Uiso 1 calc . .
C63A C -0.5159(6) -1.0083(5) 0.36215(10) 0.0166(12) Uani 1 d . .
C65A C -0.4753(6) -0.8128(5) 0.36415(10) 0.0144(12) Uani 1 d . .
C66A C -0.4646(6) -0.7161(5) 0.35152(10) 0.0146(12) Uani 1 d . .
H66A H -0.4791 -0.7182 0.3331 0.017 Uiso 1 calc . .
C67A C -0.4332(6) -0.6185(5) 0.36595(11) 0.0196(13) Uani 1 d . .
C68A C -0.4107(6) -0.6148(5) 0.39360(10) 0.0182(13) Uani 1 d . .
H68A H -0.3887 -0.5464 0.4035 0.022 Uiso 1 calc . .
C69A C -0.4206(6) -0.7086(5) 0.40588(10) 0.0158(12) Uani 1 d . .
H69A H -0.4055 -0.7053 0.4243 0.019 Uiso 1 calc . .
C70A C -0.4532(6) -0.8114(5) 0.39152(9) 0.0135(12) Uani 1 d . .
C73A C -0.4933(9) -1.2935(6) 0.42424(12) 0.041(2) Uani 1 d . .
H73A H -0.4744 -1.3604 0.4278 0.062 Uiso 1 calc . .
H73B H -0.5674 -1.291 0.4351 0.062 Uiso 1 calc . .
H73C H -0.4126 -1.2274 0.4284 0.062 Uiso 1 calc . .
C76A C -0.4428(8) -0.5149(6) 0.32907(11) 0.0319(17) Uani 1 d . .
H76A H -0.3826 -0.5438 0.3195 0.048 Uiso 1 calc . .
H76B H -0.4241 -0.4378 0.3246 0.048 Uiso 1 calc . .
H76C H -0.5367 -0.5603 0.3242 0.048 Uiso 1 calc . .
O8B O -0.0196(4) -0.1517(3) 0.23053(6) 0.0172(9) Uani 1 d . .
O12B O 0.6147(4) -0.1922(4) 0.22301(7) 0.0255(10) Uani 1 d . .
O22B O -0.3903(4) -0.6569(3) 0.05776(7) 0.0170(9) Uani 1 d . .
O26B O 0.1929(4) -0.7900(3) 0.06632(7) 0.0218(9) Uani 1 d . .
N1B N 0.2953(5) -0.1675(4) 0.21471(8) 0.0133(10) Uani 1 d . .
N9B N 0.0499(5) -0.1865(4) 0.19067(8) 0.0148(10) Uani 1 d . .
H9B H 0.1146 -0.193 0.181 0.018 Uiso 1 calc . .
N13B N 0.4703(5) -0.2404(4) 0.18796(8) 0.0154(10) Uani 1 d . .
H13B H 0.3949 -0.2407 0.1806 0.018 Uiso 1 calc . .
N15B N -0.0647(5) -0.6765(4) 0.06186(7) 0.0133(10) Uani 1 d . .
N23B N -0.1857(5) -0.5238(4) 0.06907(8) 0.0148(10) Uani 1 d . .
H23B H -0.098 -0.5076 0.0703 0.018 Uiso 1 calc . .
N27B N 0.2089(5) -0.6104(4) 0.07124(8) 0.0154(10) Uani 1 d . .
H27B H 0.1653 -0.5642 0.0712 0.019 Uiso 1 calc . .
C2B C 0.2113(6) -0.1275(5) 0.22738(10) 0.0166(13) Uani 1 d . .
C3B C 0.2473(6) -0.0633(5) 0.25082(10) 0.0178(13) Uani 1 d . .
H3B H 0.1868 -0.0345 0.2591 0.021 Uiso 1 calc . .
C4B C 0.3753(6) -0.0430(5) 0.26169(10) 0.0180(13) Uani 1 d . .
H4B H 0.404 0.0016 0.2775 0.022 Uiso 1 calc . .
C5B C 0.4597(6) -0.0868(5) 0.24984(10) 0.0203(14) Uani 1 d . .
H5B H 0.5457 -0.0759 0.2575 0.024 Uiso 1 calc . .
C6B C 0.4162(6) -0.1484(4) 0.22601(9) 0.0136(12) Uani 1 d . .
C7B C 0.0721(6) -0.1560(4) 0.21640(10) 0.0148(12) Uani 1 d . .
C10B C -0.0853(6) -0.2084(5) 0.17911(9) 0.0159(12) Uani 1 d . .
H10C H -0.0974 -0.1365 0.1773 0.019 Uiso 1 calc . .
H10D H -0.1534 -0.2523 0.1913 0.019 Uiso 1 calc . .
C11B C 0.5100(6) -0.1945(5) 0.21220(10) 0.0156(12) Uani 1 d . .
C14B C 0.5547(6) -0.2896(5) 0.17418(10) 0.0182(13) Uani 1 d . .
H14C H 0.5789 -0.3383 0.1862 0.022 Uiso 1 calc . .
H14D H 0.6393 -0.2294 0.1697 0.022 Uiso 1 calc . .
C16B C -0.1997(6) -0.7122(4) 0.05689(9) 0.0126(12) Uani 1 d . .
C17B C -0.2793(6) -0.8197(5) 0.04963(10) 0.0178(13) Uani 1 d . .
H17B H -0.3737 -0.8404 0.0466 0.021 Uiso 1 calc . .
C18B C -0.2188(6) -0.8970(5) 0.04691(10) 0.0197(13) Uani 1 d . .
H18B H -0.2707 -0.9718 0.0415 0.024 Uiso 1 calc . .
C19B C -0.0817(6) -0.8648(5) 0.05212(10) 0.0175(13) Uani 1 d . .
H19B H -0.0384 -0.9173 0.0507 0.021 Uiso 1 calc . .
C20B C -0.0087(6) -0.7545(5) 0.05945(9) 0.0138(12) Uani 1 d . .
C21B C -0.2662(6) -0.6264(5) 0.06112(9) 0.0141(12) Uani 1 d . .
C24B C -0.2392(6) -0.4385(4) 0.07581(10) 0.0148(12) Uani 1 d . .
H24C H -0.3388 -0.4729 0.0759 0.018 Uiso 1 calc . .
H24D H -0.2156 -0.3833 0.062 0.018 Uiso 1 calc . .
C25B C 0.1409(6) -0.7190(5) 0.06588(9) 0.0161(13) Uani 1 d . .
C28B C 0.3534(6) -0.5669(5) 0.07717(10) 0.0185(13) Uani 1 d . .
H28C H 0.4004 -0.5257 0.062 0.022 Uiso 1 calc . .
H28D H 0.3834 -0.6302 0.0793 0.022 Uiso 1 calc . .
C29B C -0.1120(6) -0.2695(5) 0.15280(10) 0.0147(12) Uani 1 d . .
C30B C -0.1852(6) -0.3843(5) 0.15064(9) 0.0138(12) Uani 1 d . .
C31B C -0.2206(6) -0.4520(5) 0.17305(10) 0.0181(13) Uani 1 d . .
H31B H -0.1892 -0.4182 0.1899 0.022 Uiso 1 calc . .
C32B C -0.2965(6) -0.5614(5) 0.17105(10) 0.0205(13) Uani 1 d . .
H32B H -0.3155 -0.6038 0.1863 0.025 Uiso 1 calc . .
C33B C -0.3478(6) -0.6129(5) 0.14608(11) 0.0201(13) Uani 1 d . .
H33B H -0.4049 -0.6891 0.1447 0.024 Uiso 1 calc . .
C34B C -0.3154(6) -0.5537(5) 0.12419(10) 0.0165(12) Uani 1 d . .
H34B H -0.3508 -0.5895 0.1077 0.02 Uiso 1 calc . .
C35B C -0.2300(6) -0.4394(4) 0.12528(9) 0.0115(11) Uani 1 d . .
C36B C -0.1876(6) -0.3780(5) 0.10231(9) 0.0136(12) Uani 1 d . .
C37B C -0.1067(6) -0.2663(5) 0.10459(9) 0.0130(11) Uani 1 d . .
C38B C -0.0524(6) -0.1997(5) 0.08234(10) 0.0169(13) Uani 1 d . .
H38B H -0.0671 -0.2359 0.0654 0.02 Uiso 1 calc . .
C39B C 0.0183(6) -0.0888(5) 0.08436(10) 0.0183(13) Uani 1 d . .
H39B H 0.0514 -0.0489 0.0691 0.022 Uiso 1 calc . .
C40B C 0.0424(6) -0.0326(5) 0.10934(11) 0.0199(13) Uani 1 d . .
H40B H 0.0878 0.0458 0.1108 0.024 Uiso 1 calc . .
C41B C 0.0004(6) -0.0911(5) 0.13131(10) 0.0180(13) Uani 1 d . .
H41B H 0.0204 -0.0525 0.148 0.022 Uiso 1 calc . .
C42B C -0.0725(6) -0.2081(5) 0.13006(10) 0.0132(12) Uani 1 d . .
C43B C 0.4904(6) -0.3573(5) 0.14924(9) 0.0154(12) Uani 1 d . .
C44B C 0.4087(6) -0.4695(5) 0.15037(10) 0.0148(12) Uani 1 d . .
C45B C 0.3680(6) -0.5224(5) 0.17500(10) 0.0176(13) Uani 1 d . .
H45B H 0.3965 -0.4792 0.191 0.021 Uiso 1 calc . .
C46B C 0.2915(7) -0.6307(5) 0.17595(11) 0.0235(14) Uani 1 d . .
H46B H 0.2648 -0.6618 0.1924 0.028 Uiso 1 calc . .
C47B C 0.2501(7) -0.6987(5) 0.15291(11) 0.0233(14) Uani 1 d . .
H47B H 0.1976 -0.7756 0.1538 0.028 Uiso 1 calc . .
C48B C 0.2861(6) -0.6532(5) 0.12907(11) 0.0182(13) Uani 1 d . .
H48B H 0.2585 -0.6997 0.1136 0.022 Uiso 1 calc . .
C49B C 0.3634(6) -0.5384(5) 0.12694(10) 0.0144(12) Uani 1 d . .
C50B C 0.3962(6) -0.4890(5) 0.10209(9) 0.0137(12) Uani 1 d . .
C51B C 0.4699(6) -0.3756(5) 0.10089(9) 0.0149(12) Uani 1 d . .
C52B C 0.5012(6) -0.3199(5) 0.07658(10) 0.0182(13) Uani 1 d . .
H52B H 0.4696 -0.3615 0.0605 0.022 Uiso 1 calc . .
C53B C 0.5744(6) -0.2102(5) 0.07615(11) 0.0229(14) Uani 1 d . .
H53B H 0.5934 -0.1766 0.0597 0.027 Uiso 1 calc . .
C54B C 0.6230(6) -0.1448(5) 0.09905(11) 0.0230(14) Uani 1 d . .
H54B H 0.6753 -0.0678 0.0982 0.028 Uiso 1 calc . .
C55B C 0.5949(6) -0.1921(5) 0.12277(11) 0.0192(13) Uani 1 d . .
H55B H 0.6267 -0.1467 0.1384 0.023 Uiso 1 calc . .
C56B C 0.5193(6) -0.3072(5) 0.12475(10) 0.0157(12) Uani 1 d . .
O71B O -0.7132(4) -1.1609(3) 0.15542(6) 0.0170(9) Uani 1 d . .
O72B O -1.0556(4) -1.6705(3) 0.15016(7) 0.0202(9) Uani 1 d . .
O74B O -0.8968(4) -1.4392(3) 0.07068(6) 0.0169(9) Uani 1 d . .
O75B O -0.5778(4) -0.9297(3) 0.07621(7) 0.0237(10) Uani 1 d . .
N57B N -0.7592(5) -1.2302(4) 0.13462(8) 0.0137(10) Uani 1 d . .
N64B N -0.8537(5) -1.3725(4) 0.09138(8) 0.0142(10) Uani 1 d . .
C58B C -0.8307(6) -1.3390(5) 0.13806(9) 0.0132(12) Uani 1 d . .
C59B C -0.8564(6) -1.3815(5) 0.16351(10) 0.0152(12) Uani 1 d . .
H59B H -0.8225 -1.3332 0.1786 0.018 Uiso 1 calc . .
C60B C -0.9290(6) -1.4903(5) 0.16632(10) 0.0162(12) Uani 1 d . .
H60B H -0.9446 -1.5178 0.1834 0.019 Uiso 1 calc . .
C61B C -0.9831(6) -1.5655(5) 0.14386(10) 0.0174(13) Uani 1 d . .
C62B C -0.9590(6) -1.5264(5) 0.11902(10) 0.0154(12) Uani 1 d . .
H62B H -0.9944 -1.5753 0.1041 0.018 Uiso 1 calc . .
C63B C -0.8821(6) -1.4143(5) 0.11588(9) 0.0123(12) Uani 1 d . .
C65B C -0.7810(6) -1.2631(5) 0.08800(10) 0.0150(12) Uani 1 d . .
C66B C -0.7509(6) -1.2224(5) 0.06270(10) 0.0182(13) Uani 1 d . .
H66B H -0.7802 -1.2718 0.0477 0.022 Uiso 1 calc . .
C67B C -0.6799(6) -1.1125(5) 0.05987(10) 0.0166(12) Uani 1 d . .
H67B H -0.6562 -1.0861 0.0428 0.02 Uiso 1 calc . .
C68B C -0.6407(6) -1.0369(5) 0.08204(10) 0.0157(12) Uani 1 d . .
C69B C -0.6654(6) -1.0736(5) 0.10672(10) 0.0163(12) Uani 1 d . .
H69B H -0.637 -1.0231 0.1215 0.02 Uiso 1 calc . .
C70B C -0.7344(6) -1.1885(5) 0.10991(9) 0.0132(12) Uani 1 d . .
C73B C -1.1106(7) -1.7504(5) 0.12890(11) 0.0256(15) Uani 1 d . .
H73D H -1.168 -1.7254 0.1176 0.038 Uiso 1 calc . .
H73E H -1.1643 -1.8223 0.1358 0.038 Uiso 1 calc . .
H73F H -1.037 -1.7582 0.1187 0.038 Uiso 1 calc . .
C76B C -0.5430(7) -0.8506(5) 0.09791(11) 0.0289(16) Uani 1 d . .
H76D H -0.4954 -0.776 0.0917 0.043 Uiso 1 calc . .
H76E H -0.4845 -0.869 0.1104 0.043 Uiso 1 calc . .
H76F H -0.6253 -0.8524 0.1065 0.043 Uiso 1 calc . .
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 10 -9 0.2229
3 -2 -1 0.2089
0 -4 -5 0.0312
0 1 1 0.0246
0 -7 68 0.103
1 6 -69 0.0965
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
Cl2D C1D Cl3D 110.3(3) .
Cl2D C1D H1D 108.6 .
Cl3D C1D H1D 108.6 .
C4D C1D Cl2D 113.3(5) .
C4D C1D Cl3D 107.5(5) .
C4D C1D H1D 108.6 .
Cl5D C4D H4D 108.7 .
Cl6D C4D Cl5D 110.9(4) .
Cl6D C4D H4D 108.7 .
C1D C4D Cl5D 107.3(5) .
C1D C4D Cl6D 112.5(4) .
C1D C4D H4D 108.7 .
Cl26 C25D H25D 107.9 .
Cl27 C25D Cl26 107.7(6) .
Cl27 C25D H25D 107.9 .
C28D C25D Cl26 109.6(8) .
C28D C25D Cl27 115.7(8) .
C28D C25D H25D 107.9 .
Cl29 C28D Cl30 120.4(7) .
Cl29 C28D H28E 108.5 .
Cl30 C28D H28E 108.5 .
C25D C28D Cl29 107.2(8) .
C25D C28D Cl30 103.3(8) .
C25D C28D H28E 108.5 .
Cl29 C31D H31D 107.1 .
Cl33 C31D Cl29 115.5(6) .
Cl33 C31D H31D 107.1 .
C34D C31D Cl29 108.9(8) .
C34D C31D Cl33 110.7(8) .
C34D C31D H31D 107.1 .
Cl27 C34D H34D 108.6 .
Cl35 C34D Cl27 107.7(6) .
Cl35 C34D H34D 108.6 .
C31D C34D Cl27 112.8(8) .
C31D C34D Cl35 110.5(8) .
C31D C34D H34D 108.6 .
Cl20 C19D Cl21 109.6(4) .
Cl20 C19D H19D 108.6 .
Cl21 C19D H19D 108.6 .
C22D C19D Cl20 109.9(6) .
C22D C19D Cl21 111.6(5) .
C22D C19D H19D 108.6 .
Cl23 C22D H22D 107.5 .
Cl24 C22D Cl23 112.1(4) .
Cl24 C22D H22D 107.5 .
C19D C22D Cl23 108.8(6) .
C19D C22D Cl24 113.2(5) .
C19D C22D H22D 107.5 .
Cl8D C7D H7D 107.5 .
Cl9D C7D Cl8D 110.4(3) .
Cl9D C7D H7D 107.5 .
C10D C7D Cl8D 111.2(5) .
C10D C7D Cl9D 112.5(4) .
C10D C7D H7D 107.5 .
Cl11 C10D H10E 108.6 .
Cl12 C10D Cl11 111.3(4) .
Cl12 C10D H10E 108.6 .
C7D C10D Cl11 110.9(5) .
C7D C10D Cl12 108.9(5) .
C7D C10D H10E 108.6 .
Cl40 C39D H39D 109.8 .
Cl41 C39D Cl40 109.2(4) .
Cl41 C39D H39D 109.8 .
C39D C39D Cl40 107.5(5) 2_545
C39D C39D Cl41 110.7(6) 2_545
C39D C39D H39D 109.8 2_545
Cl14 C13D H13D 108.1 .
Cl15 C13D Cl14 109.2(4) .
Cl15 C13D H13D 108.1 .
C16D C13D Cl14 109.9(5) .
C16D C13D Cl15 113.2(5) .
C16D C13D H13D 108.1 .
Cl17 C16D Cl18 110.9(4) .
Cl17 C16D H16D 108.4 .
Cl18 C16D H16D 108.4 .
C13D C16D Cl17 108.8(5) .
C13D C16D Cl18 111.7(4) .
C13D C16D H16D 108.4 .
Cl37 C36D H36D 109.1 .
Cl38 C36D Cl37 109.1(3) .
Cl38 C36D H36D 109.1 .
C36D C36D Cl37 109.3(6) 2_436
C36D C36D Cl38 111.2(5) 2_436
C36D C36D H36D 109.1 2_436
C6A N1A C2A 118.1(5) .
C7A N9A H9A 119.8 .
C7A N9A C10A 120.3(5) .
C10A N9A H9A 119.8 .
C11A N13A H13A 120.2 .
C11A N13A C14A 119.7(5) .
C14A N13A H13A 120.2 .
C20A N15A C16A 117.5(5) .
C21A N23A H23A 119.9 .
C21A N23A C24A 120.2(5) .
C24A N23A H23A 119.9 .
C25A N27A H27A 120.2 .
C25A N27A C28A 119.7(5) .
C28A N27A H27A 120.2 .
N1A C2A C3A 123.0(5) .
N1A C2A C7A 118.3(5) .
C3A C2A C7A 118.6(5) .
C2A C3A H3A 121 .
C4A C3A C2A 117.9(6) .
C4A C3A H3A 121 .
C3A C4A H4A 119.9 .
C3A C4A C5A 120.2(5) .
C5A C4A H4A 119.9 .
C4A C5A H5A 121.2 .
C4A C5A C6A 117.7(6) .
C6A C5A H5A 121.2 .
N1A C6A C5A 123.2(6) .
N1A C6A C11A 119.2(5) .
C5A C6A C11A 117.4(5) .
O8A C7A N9A 123.1(5) .
O8A C7A C2A 119.6(5) .
N9A C7A C2A 117.3(5) .
N9A C10A H10A 108.7 .
N9A C10A H10B 108.7 .
N9A C10A C29A 114.1(5) .
H10A C10A H10B 107.6 .
C29A C10A H10A 108.7 .
C29A C10A H10B 108.7 .
O12A C11A N13A 122.8(6) .
O12A C11A C6A 121.4(5) .
N13A C11A C6A 115.8(5) .
N13A C14A H14A 109 .
N13A C14A H14B 109 .
N13A C14A C43A 113.0(5) .
H14A C14A H14B 107.8 .
C43A C14A H14A 109 .
C43A C14A H14B 109 .
N15A C16A C17A 123.0(5) .
N15A C16A C21A 118.0(5) .
C17A C16A C21A 119.0(5) .
C16A C17A H17A 120.7 .
C18A C17A C16A 118.6(6) .
C18A C17A H17A 120.7 .
C17A C18A H18A 120.2 .
C17A C18A C19A 119.6(5) .
C19A C18A H18A 120.2 .
C18A C19A H19A 121 .
C18A C19A C20A 118.1(5) .
C20A C19A H19A 121 .
N15A C20A C19A 123.2(5) .
N15A C20A C25A 119.2(5) .
C19A C20A C25A 117.6(5) .
O22A C21A N23A 122.8(6) .
O22A C21A C16A 120.8(5) .
N23A C21A C16A 116.2(5) .
N23A C24A H24A 108.9 .
N23A C24A H24B 108.9 .
N23A C24A C36A 113.2(5) .
H24A C24A H24B 107.8 .
C36A C24A H24A 108.9 .
C36A C24A H24B 108.9 .
O26A C25A N27A 124.2(5) .
O26A C25A C20A 120.4(5) .
N27A C25A C20A 115.4(5) .
N27A C28A H28A 108.4 .
N27A C28A H28B 108.4 .
N27A C28A C50A 115.5(5) .
H28A C28A H28B 107.5 .
C50A C28A H28A 108.4 .
C50A C28A H28B 108.4 .
C30A C29A C10A 120.6(5) .
C30A C29A C42A 120.4(5) .
C42A C29A C10A 118.9(5) .
C29A C30A C31A 123.3(5) .
C29A C30A C35A 118.8(5) .
C31A C30A C35A 117.8(5) .
C30A C31A H31A 118.8 .
C32A C31A C30A 122.4(5) .
C32A C31A H31A 118.8 .
C31A C32A H32A 120.2 .
C31A C32A C33A 119.5(6) .
C33A C32A H32A 120.2 .
C32A C33A H33A 119.8 .
C34A C33A C32A 120.4(6) .
C34A C33A H33A 119.8 .
C33A C34A H34A 118.6 .
C33A C34A C35A 122.8(5) .
C35A C34A H34A 118.6 .
C34A C35A C30A 117.1(5) .
C36A C35A C30A 121.0(5) .
C36A C35A C34A 121.9(5) .
C35A C36A C24A 121.2(5) .
C35A C36A C37A 119.9(5) .
C37A C36A C24A 118.8(5) .
C36A C37A C42A 119.4(5) .
C38A C37A C36A 122.7(5) .
C38A C37A C42A 117.9(5) .
C37A C38A H38A 118.5 .
C39A C38A C37A 123.0(5) .
C39A C38A H38A 118.5 .
C38A C39A H39A 120.4 .
C38A C39A C40A 119.2(6) .
C40A C39A H39A 120.4 .
C39A C40A H40A 119.9 .
C41A C40A C39A 120.1(6) .
C41A C40A H40A 119.9 .
C40A C41A H41A 118.9 .
C40A C41A C42A 122.2(5) .
C42A C41A H41A 118.9 .
C29A C42A C37A 120.3(5) .
C29A C42A C41A 122.1(5) .
C41A C42A C37A 117.6(5) .
C44A C43A C14A 120.7(5) .
C56A C43A C14A 119.0(5) .
C56A C43A C44A 120.1(5) .
C43A C44A C45A 122.7(5) .
C43A C44A C49A 119.5(5) .
C45A C44A C49A 117.8(5) .
C44A C45A H45A 118.8 .
C46A C45A C44A 122.5(5) .
C46A C45A H45A 118.8 .
C45A C46A H46A 120.3 .
C45A C46A C47A 119.5(6) .
C47A C46A H46A 120.3 .
C46A C47A H47A 119.9 .
C48A C47A C46A 120.3(5) .
C48A C47A H47A 119.9 .
C47A C48A H48A 118.8 .
C47A C48A C49A 122.4(5) .
C49A C48A H48A 118.8 .
C48A C49A C44A 117.6(5) .
C50A C49A C44A 119.9(5) .
C50A C49A C48A 122.5(5) .
C49A C50A C28A 120.5(5) .
C49A C50A C51A 120.5(5) .
C51A C50A C28A 118.8(5) .
C50A C51A C52A 121.7(5) .
C50A C51A C56A 119.3(5) .
C52A C51A C56A 119.0(5) .
C51A C52A H52A 119.4 .
C53A C52A C51A 121.2(5) .
C53A C52A H52A 119.4 .
C52A C53A H53A 119.8 .
C52A C53A C54A 120.5(6) .
C54A C53A H53A 119.8 .
C53A C54A H54A 120.1 .
C55A C54A C53A 119.9(6) .
C55A C54A H54A 120.1 .
C54A C55A H55A 119.1 .
C54A C55A C56A 121.8(5) .
C56A C55A H55A 119.1 .
C43A C56A C51A 120.5(5) .
C43A C56A C55A 121.7(5) .
C55A C56A C51A 117.7(5) .
C43D O42D H42D 111(3) .
C44D O45D H45D 109.5 .
O42D C43D H43D 106(3) .
O42D C43D H43E 106(3) .
O42D C43D C44D 118.5(11) .
H43D C43D H43E 136(5) .
H43A C43D H43B 111(3) .
H43A C43D H43C 107(2) .
H43B C43D H43C 111(3) .
C44D C43D H43D 96(2) .
C44D C43D H43E 96(2) .
C44D C43D H43A 109(2) .
C44D C43D H43B 110(2) .
C44D C43D H43C 109(2) .
H44A C44D H44B 114.2(16) .
O45D C44D H44A 114(2) .
O45D C44D H44B 113.3(19) .
O45D C44D C43D 112.5(5) .
C43D C44D H44A 101.3(19) .
C43D C44D H44B 100.6(19) .
C43D C44D H44C 114(8) .
C43D C44D H44D 109(2) .
C43D C44D H44E 105(8) .
H44C C44D H44D 116(10) .
H44C C44D H44E 109(5) .
H44D C44D H44E 103(10) .
C60A O72A C73A 116.5(5) .
C67A O75A C76A 117.0(5) .
O71A N57A C58A 119.2(4) .
O71A N57A C70A 120.3(4) .
C70A N57A C58A 120.5(4) .
O74A N64A C63A 119.7(4) .
O74A N64A C65A 118.8(4) .
C63A N64A C65A 121.5(4) .
N57A C58A C59A 120.0(5) .
N57A C58A C63A 118.7(5) .
C59A C58A C63A 121.3(5) .
C58A C59A H59A 120.8 .
C60A C59A C58A 118.5(5) .
C60A C59A H59A 120.8 .
O72A C60A C59A 124.7(5) .
O72A C60A C61A 114.5(5) .
C59A C60A C61A 120.8(6) .
C60A C61A H61A 119.6 .
C62A C61A C60A 120.7(6) .
C62A C61A H61A 119.6 .
C61A C62A H62A 120.1 .
C61A C62A C63A 119.8(5) .
C63A C62A H62A 120.1 .
N64A C63A C58A 120.3(5) .
N64A C63A C62A 120.9(5) .
C62A C63A C58A 118.8(5) .
N64A C65A C66A 121.0(5) .
N64A C65A C70A 117.7(5) .
C66A C65A C70A 121.3(5) .
C65A C66A H66A 120.3 .
C67A C66A C65A 119.4(5) .
C67A C66A H66A 120.3 .
O75A C67A C66A 126.4(5) .
O75A C67A C68A 113.1(5) .
C66A C67A C68A 120.5(5) .
C67A C68A H68A 119.9 .
C69A C68A C67A 120.2(5) .
C69A C68A H68A 119.9 .
C68A C69A H69A 119.6 .
C68A C69A C70A 120.8(5) .
C70A C69A H69A 119.6 .
N57A C70A C65A 121.3(5) .
N57A C70A C69A 120.9(5) .
C65A C70A C69A 117.8(5) .
O72A C73A H73A 109.5 .
O72A C73A H73B 109.5 .
O72A C73A H73C 109.5 .
H73A C73A H73B 109.5 .
H73A C73A H73C 109.5 .
H73B C73A H73C 109.5 .
O75A C76A H76A 109.5 .
O75A C76A H76B 109.5 .
O75A C76A H76C 109.5 .
H76A C76A H76B 109.5 .
H76A C76A H76C 109.5 .
H76B C76A H76C 109.5 .
C6B N1B C2B 117.6(5) .
C7B N9B H9B 120.9 .
C7B N9B C10B 118.3(5) .
C10B N9B H9B 120.9 .
C11B N13B H13B 120.7 .
C11B N13B C14B 118.5(5) .
C14B N13B H13B 120.7 .
C20B N15B C16B 116.0(5) .
C21B N23B H23B 119.2 .
C21B N23B C24B 121.5(5) .
C24B N23B H23B 119.2 .
C25B N27B H27B 119.3 .
C25B N27B C28B 121.5(5) .
C28B N27B H27B 119.3 .
N1B C2B C3B 123.2(5) .
N1B C2B C7B 118.6(5) .
C3B C2B C7B 118.2(5) .
C2B C3B H3B 121.3 .
C4B C3B C2B 117.5(6) .
C4B C3B H3B 121.3 .
C3B C4B H4B 119.8 .
C5B C4B C3B 120.4(5) .
C5B C4B H4B 119.8 .
C4B C5B H5B 120.9 .
C4B C5B C6B 118.2(6) .
C6B C5B H5B 120.9 .
N1B C6B C5B 123.0(5) .
N1B C6B C11B 118.0(5) .
C5B C6B C11B 118.9(5) .
O8B C7B N9B 121.7(5) .
O8B C7B C2B 120.8(5) .
N9B C7B C2B 117.5(5) .
N9B C10B H10C 108.6 .
N9B C10B H10D 108.6 .
N9B C10B C29B 114.5(5) .
H10C C10B H10D 107.6 .
C29B C10B H10C 108.6 .
C29B C10B H10D 108.6 .
O12B C11B N13B 122.5(5) .
O12B C11B C6B 121.2(5) .
N13B C11B C6B 116.4(5) .
N13B C14B H14C 108.6 .
N13B C14B H14D 108.6 .
N13B C14B C43B 114.7(5) .
H14C C14B H14D 107.6 .
C43B C14B H14C 108.6 .
C43B C14B H14D 108.6 .
N15B C16B C17B 124.5(5) .
N15B C16B C21B 116.6(5) .
C17B C16B C21B 118.8(5) .
C16B C17B H17B 120.9 .
C16B C17B C18B 118.2(6) .
C18B C17B H17B 120.9 .
C17B C18B H18B 120.3 .
C17B C18B C19B 119.5(5) .
C19B C18B H18B 120.3 .
C18B C19B H19B 120.7 .
C18B C19B C20B 118.6(6) .
C20B C19B H19B 120.7 .
N15B C20B C19B 123.3(6) .
N15B C20B C25B 117.7(5) .
C19B C20B C25B 119.1(5) .
O22B C21B N23B 124.5(5) .
O22B C21B C16B 118.6(5) .
N23B C21B C16B 116.9(5) .
N23B C24B H24C 108.8 .
N23B C24B H24D 108.8 .
N23B C24B C36B 114.0(4) .
H24C C24B H24D 107.6 .
C36B C24B H24C 108.8 .
C36B C24B H24D 108.8 .
O26B C25B N27B 123.7(6) .
O26B C25B C20B 119.4(5) .
N27B C25B C20B 116.9(5) .
N27B C28B H28C 108.7 .
N27B C28B H28D 108.7 .
N27B C28B C50B 114.1(5) .
H28C C28B H28D 107.6 .
C50B C28B H28C 108.7 .
C50B C28B H28D 108.7 .
C30B C29B C10B 120.5(5) .
C30B C29B C42B 120.3(5) .
C42B C29B C10B 118.9(5) .
C29B C30B C31B 122.7(5) .
C29B C30B C35B 120.3(5) .
C31B C30B C35B 117.0(5) .
C30B C31B H31B 118.7 .
C32B C31B C30B 122.7(5) .
C32B C31B H31B 118.7 .
C31B C32B H32B 120.2 .
C31B C32B C33B 119.6(5) .
C33B C32B H32B 120.2 .
C32B C33B H33B 119.9 .
C34B C33B C32B 120.2(6) .
C34B C33B H33B 119.9 .
C33B C34B H34B 119.1 .
C33B C34B C35B 121.9(5) .
C35B C34B H34B 119.1 .
C34B C35B C30B 118.3(5) .
C34B C35B C36B 122.6(5) .
C36B C35B C30B 119.1(5) .
C35B C36B C24B 117.7(5) .
C37B C36B C24B 122.3(5) .
C37B C36B C35B 120.0(5) .
C36B C37B C38B 123.5(5) .
C36B C37B C42B 120.9(5) .
C38B C37B C42B 115.6(5) .
C37B C38B H38B 118.2 .
C39B C38B C37B 123.6(5) .
C39B C38B H38B 118.2 .
C38B C39B H39B 120.2 .
C38B C39B C40B 119.5(5) .
C40B C39B H39B 120.2 .
C39B C40B H40B 120 .
C41B C40B C39B 120.0(6) .
C41B C40B H40B 120 .
C40B C41B H41B 118.9 .
C40B C41B C42B 122.2(5) .
C42B C41B H41B 118.9 .
C29B C42B C37B 118.9(5) .
C29B C42B C41B 122.3(5) .
C41B C42B C37B 118.9(5) .
C44B C43B C14B 120.2(5) .
C44B C43B C56B 120.3(5) .
C56B C43B C14B 119.4(5) .
C43B C44B C45B 122.4(5) .
C43B C44B C49B 120.9(5) .
C49B C44B C45B 116.7(5) .
C44B C45B H45B 119 .
C46B C45B C44B 122.1(5) .
C46B C45B H45B 119 .
C45B C46B H46B 119.5 .
C45B C46B C47B 121.0(5) .
C47B C46B H46B 119.5 .
C46B C47B H47B 120.3 .
C48B C47B C46B 119.5(6) .
C48B C47B H47B 120.3 .
C47B C48B H48B 119.1 .
C47B C48B C49B 121.8(5) .
C49B C48B H48B 119.1 .
C44B C49B C50B 118.8(5) .
C48B C49B C44B 118.9(5) .
C48B C49B C50B 122.2(5) .
C49B C50B C28B 117.6(5) .
C51B C50B C28B 122.0(5) .
C51B C50B C49B 120.3(5) .
C50B C51B C52B 123.1(5) .
C50B C51B C56B 120.3(5) .
C52B C51B C56B 116.6(5) .
C51B C52B H52B 119.3 .
C53B C52B C51B 121.5(5) .
C53B C52B H52B 119.3 .
C52B C53B H53B 119 .
C52B C53B C54B 122.0(5) .
C54B C53B H53B 119 .
C53B C54B H54B 120.3 .
C55B C54B C53B 119.5(6) .
C55B C54B H54B 120.3 .
C54B C55B H55B 119.1 .
C54B C55B C56B 121.7(5) .
C56B C55B H55B 119.1 .
C43B C56B C51B 119.0(5) .
C43B C56B C55B 122.2(5) .
C55B C56B C51B 118.8(5) .
C61B O72B C73B 116.9(4) .
C68B O75B C76B 115.9(4) .
O71B N57B C58B 119.5(4) .
O71B N57B C70B 118.8(5) .
C58B N57B C70B 121.7(4) .
O74B N64B C63B 119.3(5) .
O74B N64B C65B 118.6(4) .
C65B N64B C63B 122.0(4) .
N57B C58B C59B 121.6(5) .
N57B C58B C63B 120.1(5) .
C59B C58B C63B 118.3(5) .
C58B C59B H59B 119.9 .
C60B C59B C58B 120.2(5) .
C60B C59B H59B 119.9 .
C59B C60B H60B 119.4 .
C59B C60B C61B 121.3(5) .
C61B C60B H60B 119.4 .
O72B C61B C60B 113.6(5) .
O72B C61B C62B 126.8(5) .
C62B C61B C60B 119.6(5) .
C61B C62B H62B 120.2 .
C61B C62B C63B 119.6(5) .
C63B C62B H62B 120.2 .
N64B C63B C58B 117.6(5) .
N64B C63B C62B 121.4(5) .
C62B C63B C58B 121.0(5) .
N64B C65B C66B 121.1(5) .
N64B C65B C70B 120.1(5) .
C70B C65B C66B 118.8(5) .
C65B C66B H66B 120.1 .
C67B C66B C65B 119.9(5) .
C67B C66B H66B 120.1 .
C66B C67B H67B 119.6 .
C66B C67B C68B 120.8(5) .
C68B C67B H67B 119.6 .
O75B C68B C67B 114.4(5) .
O75B C68B C69B 124.8(5) .
C69B C68B C67B 120.8(6) .
C68B C69B H69B 120.6 .
C68B C69B C70B 118.7(5) .
C70B C69B H69B 120.6 .
N57B C70B C65B 118.3(5) .
N57B C70B C69B 120.9(5) .
C65B C70B C69B 120.8(5) .
O72B C73B H73D 109.5 .
O72B C73B H73E 109.5 .
O72B C73B H73F 109.5 .
H73D C73B H73E 109.5 .
H73D C73B H73F 109.5 .
H73E C73B H73F 109.5 .
O75B C76B H76D 109.5 .
O75B C76B H76E 109.5 .
O75B C76B H76F 109.5 .
H76D C76B H76E 109.5 .
H76D C76B H76F 109.5 .
H76E C76B H76F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2D C1D 1.759(6) .
Cl3D C1D 1.812(7) .
Cl5D C4D 1.784(7) .
Cl6D C4D 1.768(7) .
C1D H1D 1 .
C1D C4D 1.499(9) .
C4D H4D 1 .
Cl26 C25D 1.782(11) .
Cl27 C25D 1.767(9) .
Cl27 C34D 1.764(9) .
Cl29 C28D 1.762(10) .
Cl29 C31D 1.774(9) .
Cl30 C28D 1.777(11) .
Cl33 C31D 1.750(10) .
Cl35 C34D 1.754(11) .
C25D H25D 1 .
C25D C28D 1.574(12) .
C28D H28E 1 .
C31D H31D 1 .
C31D C34D 1.533(11) .
C34D H34D 1 .
Cl20 C19D 1.803(8) .
Cl21 C19D 1.807(9) .
Cl23 C22D 1.781(8) .
Cl24 C22D 1.756(9) .
C19D H19D 1 .
C19D C22D 1.467(10) .
C22D H22D 1 .
Cl8D C7D 1.782(7) .
Cl9D C7D 1.767(5) .
Cl11 C10D 1.783(7) .
Cl12 C10D 1.753(8) .
C7D H7D 1 .
C7D C10D 1.522(9) .
C10D H10E 1 .
Cl40 C39D 1.794(7) .
Cl41 C39D 1.765(7) .
C39D C39D 1.538(12) 2_545
C39D H39D 1 .
Cl14 C13D 1.821(8) .
Cl15 C13D 1.784(8) .
Cl17 C16D 1.745(7) .
Cl18 C16D 1.784(6) .
C13D H13D 1 .
C13D C16D 1.490(10) .
C16D H16D 1 .
Cl37 C36D 1.779(7) .
Cl38 C36D 1.772(7) .
C36D C36D 1.509(11) 2_436
C36D H36D 1 .
O8A C7A 1.235(7) .
O12A C11A 1.232(7) .
O22A C21A 1.230(7) .
O26A C25A 1.225(7) .
N1A C2A 1.346(8) .
N1A C6A 1.327(7) .
N9A H9A 0.88 .
N9A C7A 1.352(7) .
N9A C10A 1.446(8) .
N13A H13A 0.88 .
N13A C11A 1.346(7) .
N13A C14A 1.467(8) .
N15A C16A 1.347(7) .
N15A C20A 1.337(8) .
N23A H23A 0.88 .
N23A C21A 1.343(7) .
N23A C24A 1.470(8) .
N27A H27A 0.88 .
N27A C25A 1.351(7) .
N27A C28A 1.467(7) .
C2A C3A 1.389(8) .
C2A C7A 1.502(8) .
C3A H3A 0.95 .
C3A C4A 1.381(9) .
C4A H4A 0.95 .
C4A C5A 1.381(9) .
C5A H5A 0.95 .
C5A C6A 1.401(7) .
C6A C11A 1.500(8) .
C10A H10A 0.99 .
C10A H10B 0.99 .
C10A C29A 1.543(7) .
C14A H14A 0.99 .
C14A H14B 0.99 .
C14A C43A 1.520(7) .
C16A C17A 1.387(7) .
C16A C21A 1.518(9) .
C17A H17A 0.95 .
C17A C18A 1.378(9) .
C18A H18A 0.95 .
C18A C19A 1.382(8) .
C19A H19A 0.95 .
C19A C20A 1.399(7) .
C20A C25A 1.510(8) .
C24A H24A 0.99 .
C24A H24B 0.99 .
C24A C36A 1.510(7) .
C28A H28A 0.99 .
C28A H28B 0.99 .
C28A C50A 1.520(7) .
C29A C30A 1.404(8) .
C29A C42A 1.408(8) .
C30A C31A 1.423(8) .
C30A C35A 1.456(7) .
C31A H31A 0.95 .
C31A C32A 1.365(9) .
C32A H32A 0.95 .
C32A C33A 1.417(8) .
C33A H33A 0.95 .
C33A C34A 1.347(9) .
C34A H34A 0.95 .
C34A C35A 1.427(9) .
C35A C36A 1.386(9) .
C36A C37A 1.423(9) .
C37A C38A 1.421(8) .
C37A C42A 1.441(7) .
C38A H38A 0.95 .
C38A C39A 1.352(9) .
C39A H39A 0.95 .
C39A C40A 1.426(8) .
C40A H40A 0.95 .
C40A C41A 1.358(9) .
C41A H41A 0.95 .
C41A C42A 1.427(8) .
C43A C44A 1.415(8) .
C43A C56A 1.414(8) .
C44A C45A 1.425(8) .
C44A C49A 1.446(7) .
C45A H45A 0.95 .
C45A C46A 1.354(8) .
C46A H46A 0.95 .
C46A C47A 1.418(8) .
C47A H47A 0.95 .
C47A C48A 1.355(9) .
C48A H48A 0.95 .
C48A C49A 1.418(8) .
C49A C50A 1.409(8) .
C50A C51A 1.421(8) .
C51A C52A 1.421(8) .
C51A C56A 1.432(7) .
C52A H52A 0.95 .
C52A C53A 1.352(9) .
C53A H53A 0.95 .
C53A C54A 1.420(8) .
C54A H54A 0.95 .
C54A C55A 1.357(9) .
C55A H55A 0.95 .
C55A C56A 1.424(8) .
O42D H42D 0.890(7) .
O42D C43D 1.392(12) .
O45D H45D 0.84 .
O45D C44D 1.403(8) .
C43D H43D 0.979(14) .
C43D H43E 0.979(14) .
C43D H43A 0.979(12) .
C43D H43B 0.975(12) .
C43D H43C 0.983(13) .
C43D C44D 1.539(2) .
C44D H44A 0.968(7) .
C44D H44B 0.967(7) .
C44D H44C 0.91(11) .
C44D H44D 0.980(14) .
C44D H44E 1.06(15) .
O71A N57A 1.307(5) .
O72A C60A 1.353(7) .
O72A C73A 1.437(7) .
O74A N64A 1.318(5) .
O75A C67A 1.347(7) .
O75A C76A 1.436(7) .
N57A C58A 1.389(7) .
N57A C70A 1.362(7) .
N64A C63A 1.361(7) .
N64A C65A 1.391(7) .
C58A C59A 1.397(8) .
C58A C63A 1.411(7) .
C59A H59A 0.95 .
C59A C60A 1.379(8) .
C60A C61A 1.413(8) .
C61A H61A 0.95 .
C61A C62A 1.367(9) .
C62A H62A 0.95 .
C62A C63A 1.408(8) .
C65A C66A 1.398(8) .
C65A C70A 1.411(7) .
C66A H66A 0.95 .
C66A C67A 1.363(8) .
C67A C68A 1.424(7) .
C68A H68A 0.95 .
C68A C69A 1.358(8) .
C69A H69A 0.95 .
C69A C70A 1.416(8) .
C73A H73A 0.98 .
C73A H73B 0.98 .
C73A H73C 0.98 .
C76A H76A 0.98 .
C76A H76B 0.98 .
C76A H76C 0.98 .
O8B C7B 1.240(7) .
O12B C11B 1.227(7) .
O22B C21B 1.242(7) .
O26B C25B 1.233(7) .
N1B C2B 1.348(8) .
N1B C6B 1.336(7) .
N9B H9B 0.88 .
N9B C7B 1.349(6) .
N9B C10B 1.472(7) .
N13B H13B 0.88 .
N13B C11B 1.345(6) .
N13B C14B 1.453(8) .
N15B C16B 1.357(7) .
N15B C20B 1.350(7) .
N23B H23B 0.88 .
N23B C21B 1.334(7) .
N23B C24B 1.448(7) .
N27B H27B 0.88 .
N27B C25B 1.340(7) .
N27B C28B 1.455(8) .
C2B C3B 1.395(7) .
C2B C7B 1.486(8) .
C3B H3B 0.95 .
C3B C4B 1.393(8) .
C4B H4B 0.95 .
C4B C5B 1.363(9) .
C5B H5B 0.95 .
C5B C6B 1.403(7) .
C6B C11B 1.508(8) .
C10B H10C 0.99 .
C10B H10D 0.99 .
C10B C29B 1.501(7) .
C14B H14C 0.99 .
C14B H14D 0.99 .
C14B C43B 1.518(7) .
C16B C17B 1.372(8) .
C16B C21B 1.529(8) .
C17B H17B 0.95 .
C17B C18B 1.376(9) .
C18B H18B 0.95 .
C18B C19B 1.383(9) .
C19B H19B 0.95 .
C19B C20B 1.386(8) .
C20B C25B 1.515(8) .
C24B H24C 0.99 .
C24B H24D 0.99 .
C24B C36B 1.525(7) .
C28B H28C 0.99 .
C28B H28D 0.99 .
C28B C50B 1.546(7) .
C29B C30B 1.402(8) .
C29B C42B 1.413(7) .
C30B C31B 1.437(7) .
C30B C35B 1.440(7) .
C31B H31B 0.95 .
C31B C32B 1.348(9) .
C32B H32B 0.95 .
C32B C33B 1.419(8) .
C33B H33B 0.95 .
C33B C34B 1.356(8) .
C34B H34B 0.95 .
C34B C35B 1.424(8) .
C35B C36B 1.427(7) .
C36B C37B 1.385(8) .
C37B C38B 1.449(7) .
C37B C42B 1.449(7) .
C38B H38B 0.95 .
C38B C39B 1.354(8) .
C39B H39B 0.95 .
C39B C40B 1.415(8) .
C40B H40B 0.95 .
C40B C41B 1.366(8) .
C41B H41B 0.95 .
C41B C42B 1.425(8) .
C43B C44B 1.397(8) .
C43B C56B 1.416(7) .
C44B C45B 1.451(7) .
C44B C49B 1.431(7) .
C45B H45B 0.95 .
C45B C46B 1.342(9) .
C46B H46B 0.95 .
C46B C47B 1.404(8) .
C47B H47B 0.95 .
C47B C48B 1.371(8) .
C48B H48B 0.95 .
C48B C49B 1.420(8) .
C49B C50B 1.432(7) .
C50B C51B 1.393(8) .
C51B C52B 1.441(7) .
C51B C56B 1.449(7) .
C52B H52B 0.95 .
C52B C53B 1.348(9) .
C53B H53B 0.95 .
C53B C54B 1.392(8) .
C54B H54B 0.95 .
C54B C55B 1.366(8) .
C55B H55B 0.95 .
C55B C56B 1.420(8) .
O71B N57B 1.327(5) .
O72B C61B 1.349(7) .
O72B C73B 1.428(7) .
O74B N64B 1.303(5) .
O75B C68B 1.349(7) .
O75B C76B 1.426(7) .
N57B C58B 1.353(7) .
N57B C70B 1.382(6) .
N64B C63B 1.376(7) .
N64B C65B 1.362(7) .
C58B C59B 1.422(7) .
C58B C63B 1.428(7) .
C59B H59B 0.95 .
C59B C60B 1.350(8) .
C60B H60B 0.95 .
C60B C61B 1.441(8) .
C61B C62B 1.376(7) .
C62B H62B 0.95 .
C62B C63B 1.397(8) .
C65B C66B 1.410(7) .
C65B C70B 1.407(7) .
C66B H66B 0.95 .
C66B C67B 1.359(8) .
C67B H67B 0.95 .
C67B C68B 1.420(8) .
C68B C69B 1.359(7) .
C69B H69B 0.95 .
C69B C70B 1.414(8) .
C73B H73D 0.98 .
C73B H73E 0.98 .
C73B H73F 0.98 .
C76B H76D 0.98 .
C76B H76E 0.98 .
C76B H76F 0.98 .
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
Cl2D C1D C4D Cl5D 65.1(5)
Cl2D C1D C4D Cl6D -57.1(6)
Cl3D C1D C4D Cl5D -172.8(3)
Cl3D C1D C4D Cl6D 65.0(5)
Cl26 C25D C28D Cl29 63.8(9)
Cl26 C25D C28D Cl30 -168.1(6)
Cl27 C25D C28D Cl29 -58.2(11)
Cl27 C25D C28D Cl30 69.9(10)
Cl29 C31D C34D Cl27 62.4(10)
Cl29 C31D C34D Cl35 -58.3(9)
Cl33 C31D C34D Cl27 -65.7(10)
Cl33 C31D C34D Cl35 173.7(6)
Cl20 C19D C22D Cl23 173.2(4)
Cl20 C19D C22D Cl24 -61.5(7)
Cl21 C19D C22D Cl23 -65.0(6)
Cl21 C19D C22D Cl24 60.4(7)
Cl8D C7D C10D Cl11 62.9(5)
Cl8D C7D C10D Cl12 -174.4(3)
Cl9D C7D C10D Cl11 -61.5(5)
Cl9D C7D C10D Cl12 61.2(5)
Cl14 C13D C16D Cl17 173.5(3)
Cl14 C13D C16D Cl18 -63.6(6)
Cl15 C13D C16D Cl17 -64.0(5)
Cl15 C13D C16D Cl18 58.8(6)
N1A C2A C3A C4A -0.9(8)
N1A C2A C7A O8A -170.3(5)
N1A C2A C7A N9A 8.9(7)
N1A C6A C11A O12A 172.1(5)
N1A C6A C11A N13A -5.5(7)
N9A C10A C29A C30A 109.7(6)
N9A C10A C29A C42A -72.5(7)
N13A C14A C43A C44A -109.0(6)
N13A C14A C43A C56A 75.0(7)
N15A C16A C17A C18A 0.5(9)
N15A C16A C21A O22A 172.0(5)
N15A C16A C21A N23A -4.0(8)
N15A C20A C25A O26A -159.7(5)
N15A C20A C25A N27A 21.3(8)
N23A C24A C36A C35A -97.7(7)
N23A C24A C36A C37A 86.0(7)
N27A C28A C50A C49A 108.8(7)
N27A C28A C50A C51A -76.4(7)
C2A N1A C6A C5A -0.5(7)
C2A N1A C6A C11A -174.8(5)
C2A C3A C4A C5A 1.3(8)
C3A C2A C7A O8A 5.7(8)
C3A C2A C7A N9A -175.1(5)
C3A C4A C5A C6A -1.3(8)
C4A C5A C6A N1A 0.9(8)
C4A C5A C6A C11A 175.3(5)
C5A C6A C11A O12A -2.6(7)
C5A C6A C11A N13A 179.9(5)
C6A N1A C2A C3A 0.5(8)
C6A N1A C2A C7A 176.3(4)
C7A N9A C10A C29A 128.2(5)
C7A C2A C3A C4A -176.7(5)
C10A N9A C7A O8A -3.3(8)
C10A N9A C7A C2A 177.6(4)
C10A C29A C30A C31A -4.9(9)
C10A C29A C30A C35A 172.9(5)
C10A C29A C42A C37A -174.5(5)
C10A C29A C42A C41A 2.9(8)
C11A N13A C14A C43A -137.2(5)
C14A N13A C11A O12A -2.6(8)
C14A N13A C11A C6A 174.9(4)
C14A C43A C44A C45A 3.7(9)
C14A C43A C44A C49A -175.4(5)
C14A C43A C56A C51A 174.1(5)
C14A C43A C56A C55A -5.1(8)
C16A N15A C20A C19A -1.0(8)
C16A N15A C20A C25A 177.2(5)
C16A C17A C18A C19A -1.5(9)
C17A C16A C21A O22A -6.2(9)
C17A C16A C21A N23A 177.8(5)
C17A C18A C19A C20A 1.3(9)
C18A C19A C20A N15A 0.0(9)
C18A C19A C20A C25A -178.3(5)
C19A C20A C25A O26A 18.6(8)
C19A C20A C25A N27A -160.4(5)
C20A N15A C16A C17A 0.7(8)
C20A N15A C16A C21A -177.4(5)
C21A N23A C24A C36A -156.7(6)
C21A C16A C17A C18A 178.6(5)
C24A N23A C21A O22A -1.8(9)
C24A N23A C21A C16A 174.1(5)
C24A C36A C37A C38A -5.5(9)
C24A C36A C37A C42A 171.6(5)
C25A N27A C28A C50A 135.8(5)
C28A N27A C25A O26A -6.5(9)
C28A N27A C25A C20A 172.5(5)
C28A C50A C51A C52A 7.0(9)
C28A C50A C51A C56A -172.2(5)
C29A C30A C31A C32A 178.4(6)
C29A C30A C35A C34A -178.6(6)
C29A C30A C35A C36A 1.7(8)
C30A C29A C42A C37A 3.3(9)
C30A C29A C42A C41A -179.3(6)
C30A C31A C32A C33A -0.6(9)
C30A C35A C36A C24A -173.2(5)
C30A C35A C36A C37A 3.1(9)
C31A C30A C35A C34A -0.7(8)
C31A C30A C35A C36A 179.6(6)
C31A C32A C33A C34A 0.7(10)
C32A C33A C34A C35A -0.9(10)
C33A C34A C35A C30A 0.9(9)
C33A C34A C35A C36A -179.4(6)
C34A C35A C36A C24A 7.2(9)
C34A C35A C36A C37A -176.5(6)
C35A C30A C31A C32A 0.6(9)
C35A C36A C37A C38A 178.1(6)
C35A C36A C37A C42A -4.8(9)
C36A C37A C38A C39A 177.4(6)
C36A C37A C42A C29A 1.6(9)
C36A C37A C42A C41A -175.9(6)
C37A C38A C39A C40A -1.0(10)
C38A C37A C42A C29A 178.9(6)
C38A C37A C42A C41A 1.3(8)
C38A C39A C40A C41A 0.0(9)
C39A C40A C41A C42A 1.6(9)
C40A C41A C42A C29A -179.8(6)
C40A C41A C42A C37A -2.2(9)
C42A C29A C30A C31A 177.3(5)
C42A C29A C30A C35A -4.9(8)
C42A C37A C38A C39A 0.3(9)
C43A C44A C45A C46A -178.9(6)
C43A C44A C49A C48A -179.0(6)
C43A C44A C49A C50A 2.3(8)
C44A C43A C56A C51A -1.9(9)
C44A C43A C56A C55A 178.8(6)
C44A C45A C46A C47A -1.2(9)
C44A C49A C50A C28A 170.8(5)
C44A C49A C50A C51A -3.9(9)
C45A C44A C49A C48A 1.8(8)
C45A C44A C49A C50A -176.8(6)
C45A C46A C47A C48A 0.1(9)
C46A C47A C48A C49A 2.1(10)
C47A C48A C49A C44A -3.0(9)
C47A C48A C49A C50A 175.6(6)
C48A C49A C50A C28A -7.8(9)
C48A C49A C50A C51A 177.5(6)
C49A C44A C45A C46A 0.2(9)
C49A C50A C51A C52A -178.2(6)
C49A C50A C51A C56A 2.6(9)
C50A C51A C52A C53A -179.3(6)
C50A C51A C56A C43A 0.3(8)
C50A C51A C56A C55A 179.6(6)
C51A C52A C53A C54A -0.3(10)
C52A C51A C56A C43A -178.9(6)
C52A C51A C56A C55A 0.4(8)
C52A C53A C54A C55A 0.6(10)
C53A C54A C55A C56A -0.3(10)
C54A C55A C56A C43A 179.1(6)
C54A C55A C56A C51A -0.2(9)
C56A C43A C44A C45A 179.7(5)
C56A C43A C44A C49A 0.6(8)
C56A C51A C52A C53A -0.1(9)
O71A N57A C58A C59A -2.3(8)
O71A N57A C58A C63A 177.4(5)
O71A N57A C70A C65A -178.3(5)
O71A N57A C70A C69A 1.6(8)
O72A C60A C61A C62A -177.8(6)
O74A N64A C63A C58A 179.8(5)
O74A N64A C63A C62A -0.2(8)
O74A N64A C65A C66A -0.9(8)
O74A N64A C65A C70A 179.4(5)
O75A C67A C68A C69A 179.6(5)
N57A C58A C59A C60A 179.7(6)
N57A C58A C63A N64A 1.8(8)
N57A C58A C63A C62A -178.3(6)
N64A C65A C66A C67A 179.8(5)
N64A C65A C70A N57A 0.0(8)
N64A C65A C70A C69A -179.9(5)
C58A N57A C70A C65A 1.8(8)
C58A N57A C70A C69A -178.4(5)
C58A C59A C60A O72A 178.4(6)
C58A C59A C60A C61A -1.9(9)
C59A C58A C63A N64A -178.5(6)
C59A C58A C63A C62A 1.4(9)
C59A C60A C61A C62A 2.4(10)
C60A C61A C62A C63A -0.9(10)
C61A C62A C63A N64A 179.0(6)
C61A C62A C63A C58A -1.0(9)
C63A N64A C65A C66A 178.9(5)
C63A N64A C65A C70A -0.8(8)
C63A C58A C59A C60A 0.0(9)
C65A N64A C63A C58A 0.0(8)
C65A N64A C63A C62A -180.0(5)
C65A C66A C67A O75A -179.3(5)
C65A C66A C67A C68A 0.4(9)
C66A C65A C70A N57A -179.7(5)
C66A C65A C70A C69A 0.4(8)
C66A C67A C68A C69A -0.2(9)
C67A C68A C69A C70A 0.1(9)
C68A C69A C70A N57A 180.0(5)
C68A C69A C70A C65A -0.2(8)
C70A N57A C58A C59A 177.6(5)
C70A N57A C58A C63A -2.6(8)
C70A C65A C66A C67A -0.5(9)
C73A O72A C60A C59A -4.5(10)
C73A O72A C60A C61A 175.7(6)
C76A O75A C67A C66A 0.2(9)
C76A O75A C67A C68A -179.5(5)
N1B C2B C3B C4B -1.8(8)
N1B C2B C7B O8B 157.8(5)
N1B C2B C7B N9B -22.2(7)
N1B C6B C11B O12B -170.6(5)
N1B C6B C11B N13B 7.5(7)
N9B C10B C29B C30B 99.7(6)
N9B C10B C29B C42B -85.8(6)
N13B C14B C43B C44B -86.3(7)
N13B C14B C43B C56B 96.7(6)
N15B C16B C17B C18B -0.7(8)
N15B C16B C21B O22B -177.3(4)
N15B C16B C21B N23B 0.6(6)
N15B C20B C25B O26B 173.2(4)
N15B C20B C25B N27B -5.8(6)
N23B C24B C36B C35B -68.4(7)
N23B C24B C36B C37B 114.1(6)
N27B C28B C50B C49B 71.8(7)
N27B C28B C50B C51B -111.5(6)
C2B N1B C6B C5B -1.7(8)
C2B N1B C6B C11B 179.0(5)
C2B C3B C4B C5B -1.2(8)
C3B C2B C7B O8B -20.1(8)
C3B C2B C7B N9B 159.8(5)
C3B C4B C5B C6B 2.6(8)
C4B C5B C6B N1B -1.2(9)
C4B C5B C6B C11B 178.1(5)
C5B C6B C11B O12B 10.0(8)
C5B C6B C11B N13B -171.8(5)
C6B N1B C2B C3B 3.2(8)
C6B N1B C2B C7B -174.7(5)
C7B N9B C10B C29B -164.8(5)
C7B C2B C3B C4B 176.1(5)
C10B N9B C7B O8B 3.6(7)
C10B N9B C7B C2B -176.3(5)
C10B C29B C30B C31B -9.6(9)
C10B C29B C30B C35B 169.6(5)
C10B C29B C42B C37B -175.7(5)
C10B C29B C42B C41B 4.6(8)
C11B N13B C14B C43B 169.5(5)
C14B N13B C11B O12B 0.3(8)
C14B N13B C11B C6B -177.8(5)
C14B C43B C44B C45B 7.8(9)
C14B C43B C44B C49B -170.9(5)
C14B C43B C56B C51B 173.1(5)
C14B C43B C56B C55B -7.0(8)
C16B N15B C20B C19B 0.6(7)
C16B N15B C20B C25B -177.6(4)
C16B C17B C18B C19B 1.5(8)
C17B C16B C21B O22B -0.2(7)
C17B C16B C21B N23B 177.7(4)
C17B C18B C19B C20B -1.3(7)
C18B C19B C20B N15B 0.2(7)
C18B C19B C20B C25B 178.4(4)
C19B C20B C25B O26B -5.1(7)
C19B C20B C25B N27B 175.9(4)
C20B N15B C16B C17B -0.4(7)
C20B N15B C16B C21B 176.5(4)
C21B N23B C24B C36B 129.7(5)
C21B C16B C17B C18B -177.5(4)
C24B N23B C21B O22B 3.0(7)
C24B N23B C21B C16B -174.7(4)
C24B C36B C37B C38B -6.5(9)
C24B C36B C37B C42B 172.6(5)
C25B N27B C28B C50B -130.9(5)
C28B N27B C25B O26B 2.3(8)
C28B N27B C25B C20B -178.8(4)
C28B C50B C51B C52B 6.1(9)
C28B C50B C51B C56B -174.0(5)
C29B C30B C31B C32B 176.8(6)
C29B C30B C35B C34B -173.8(6)
C29B C30B C35B C36B 6.1(8)
C30B C29B C42B C37B -1.2(8)
C30B C29B C42B C41B 179.1(6)
C30B C31B C32B C33B -1.8(9)
C30B C35B C36B C24B -178.8(5)
C30B C35B C36B C37B -1.3(8)
C31B C30B C35B C34B 5.5(8)
C31B C30B C35B C36B -174.6(5)
C31B C32B C33B C34B 3.1(9)
C32B C33B C34B C35B 0.1(9)
C33B C34B C35B C30B -4.5(9)
C33B C34B C35B C36B 175.6(6)
C34B C35B C36B C24B 1.1(8)
C34B C35B C36B C37B 178.6(6)
C35B C30B C31B C32B -2.5(9)
C35B C36B C37B C38B 176.0(5)
C35B C36B C37B C42B -4.8(8)
C36B C37B C38B C39B 174.8(6)
C36B C37B C42B C29B 6.1(8)
C36B C37B C42B C41B -174.1(6)
C37B C38B C39B C40B 0.3(9)
C38B C37B C42B C29B -174.6(5)
C38B C37B C42B C41B 5.1(8)
C38B C39B C40B C41B 3.2(9)
C39B C40B C41B C42B -2.3(9)
C40B C41B C42B C29B 177.7(6)
C40B C41B C42B C37B -2.0(9)
C42B C29B C30B C31B 175.9(5)
C42B C29B C30B C35B -4.8(8)
C42B C37B C38B C39B -4.4(8)
C43B C44B C45B C46B -178.8(6)
C43B C44B C49B C48B 176.9(6)
C43B C44B C49B C50B -3.9(8)
C44B C43B C56B C51B -3.9(8)
C44B C43B C56B C55B 176.0(6)
C44B C45B C46B C47B 1.8(10)
C44B C49B C50B C28B 176.3(5)
C44B C49B C50B C51B -0.5(8)
C45B C44B C49B C48B -1.8(8)
C45B C44B C49B C50B 177.4(5)
C45B C46B C47B C48B -1.4(9)
C46B C47B C48B C49B -0.6(9)
C47B C48B C49B C44B 2.2(9)
C47B C48B C49B C50B -177.0(6)
C48B C49B C50B C28B -4.5(8)
C48B C49B C50B C51B 178.7(6)
C49B C44B C45B C46B -0.1(8)
C49B C50B C51B C52B -177.2(5)
C49B C50B C51B C56B 2.6(8)
C50B C51B C52B C53B -179.1(6)
C50B C51B C56B C43B -0.5(8)
C50B C51B C56B C55B 179.6(6)
C51B C52B C53B C54B -0.3(10)
C52B C51B C56B C43B 179.4(5)
C52B C51B C56B C55B -0.5(8)
C52B C53B C54B C55B -0.8(10)
C53B C54B C55B C56B 1.3(9)
C54B C55B C56B C43B 179.5(6)
C54B C55B C56B C51B -0.6(9)
C56B C43B C44B C45B -175.3(5)
C56B C43B C44B C49B 6.1(9)
C56B C51B C52B C53B 1.0(8)
O71B N57B C58B C59B -0.8(8)
O71B N57B C58B C63B 179.3(5)
O71B N57B C70B C65B 178.6(5)
O71B N57B C70B C69B -2.2(8)
O72B C61B C62B C63B 179.6(6)
O74B N64B C63B C58B 178.6(5)
O74B N64B C63B C62B -1.6(8)
O74B N64B C65B C66B -0.8(8)
O74B N64B C65B C70B 179.2(5)
O75B C68B C69B C70B 179.0(6)
N57B C58B C59B C60B 179.5(6)
N57B C58B C63B N64B 1.3(8)
N57B C58B C63B C62B -178.4(5)
N64B C65B C66B C67B 179.0(6)
N64B C65B C70B N57B 2.9(8)
N64B C65B C70B C69B -176.3(5)
C58B N57B C70B C65B -2.5(8)
C58B N57B C70B C69B 176.7(5)
C58B C59B C60B C61B -0.7(9)
C59B C58B C63B N64B -178.5(5)
C59B C58B C63B C62B 1.7(8)
C59B C60B C61B O72B -178.5(5)
C59B C60B C61B C62B 1.0(9)
C60B C61B C62B C63B 0.1(8)
C61B C62B C63B N64B 178.8(5)
C61B C62B C63B C58B -1.4(9)
C63B N64B C65B C66B 178.8(5)
C63B N64B C65B C70B -1.2(8)
C63B C58B C59B C60B -0.6(8)
C65B N64B C63B C58B -0.9(8)
C65B N64B C63B C62B 178.8(5)
C65B C66B C67B C68B -2.9(9)
C66B C65B C70B N57B -177.1(5)
C66B C65B C70B C69B 3.7(8)
C66B C67B C68B O75B -176.3(6)
C66B C67B C68B C69B 4.3(9)
C67B C68B C69B C70B -1.7(8)
C68B C69B C70B N57B 178.5(5)
C68B C69B C70B C65B -2.3(8)
C70B N57B C58B C59B -179.7(5)
C70B N57B C58B C63B 0.4(8)
C70B C65B C66B C67B -1.0(9)
C73B O72B C61B C60B -178.9(5)
C73B O72B C61B C62B 1.6(9)
C76B O75B C68B C67B 176.9(5)
C76B O75B C68B C69B -3.7(8)
