#------------------------------------------------------------------------------
#$Date: 2020-02-22 01:41:32 +0200 (Sat, 22 Feb 2020) $
#$Revision: 248379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134226.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_4134226
loop_
_publ_author_name
'Sierra, Andrés F'
'Hernández-Alonso, Daniel'
'Romero, Miguel Angel'
'Gonzalez Delgado, Jose Antonio'
'Pischel, Uwe'
'Ballester, Pablo'
_publ_section_title
;
 Optical Supramolecular Sensing of Creatinine.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12071
_journal_year                    2020
_chemical_formula_sum            'C124.15 H103.5 Cl8.3 N10 O14 P2'
_chemical_formula_weight         2315.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.754(3)
_cell_length_b                   26.050(3)
_cell_length_c                   31.756(3)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.27
_cell_volume                     22132(4)
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker APEX2 v2014.9-0'
_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    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104773
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_min         1.684
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             9612
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2287
_refine_ls_number_reflns         22480
_refine_ls_number_restraints     2161
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.2351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14202
_reflns_number_total             22480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12071_si_006.cif
_cod_data_source_block           mo_NO2CAVPOF4
_cod_original_formula_sum        'C124.15 H103.50 Cl8.30 N10 O14 P2'
_cod_database_code               4134226
_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   0.970
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.61592(14) 0.44710(12) 0.94363(11) 0.0252(8) Uani 1 1 d . . . . .
C2A C 0.58092(14) 0.44595(13) 0.91225(11) 0.0284(8) Uani 1 1 d . . . . .
H2A H 0.553565 0.422821 0.910254 0.034 Uiso 1 1 calc R U . . .
C3A C 0.59279(14) 0.48548(13) 0.88322(11) 0.0280(8) Uani 1 1 d . . . . .
H3A H 0.574833 0.493252 0.858215 0.034 Uiso 1 1 calc R U . . .
C4A C 0.63393(13) 0.51017(12) 0.89717(11) 0.0245(8) Uani 1 1 d . . . . .
C5A C 0.66157(14) 0.55640(12) 0.88045(10) 0.0245(8) Uani 1 1 d . . . . .
C6A C 0.66101(14) 0.60093(12) 0.91278(11) 0.0253(8) Uani 1 1 d . . . . .
C7A C 0.62982(14) 0.60218(14) 0.94695(12) 0.0314(9) Uani 1 1 d . . . . .
H7A H 0.606925 0.574902 0.951672 0.038 Uiso 1 1 calc R U . . .
C8A C 0.63171(15) 0.64401(14) 0.97515(13) 0.0374(10) Uani 1 1 d . . . . .
H8A H 0.610133 0.644705 0.998908 0.045 Uiso 1 1 calc R U . . .
C9A C 0.66448(16) 0.68365(14) 0.96849(12) 0.0357(9) Uani 1 1 d . . . . .
H9A H 0.666025 0.711655 0.987605 0.043 Uiso 1 1 calc R U . . .
C10A C 0.69512(14) 0.68227(12) 0.93368(11) 0.0272(8) Uani 1 1 d . . . . .
C11A C 0.69335(14) 0.64172(12) 0.90564(11) 0.0258(8) Uani 1 1 d . . . . .
H11A H 0.714274 0.641751 0.881474 0.031 Uiso 1 1 calc R U . . .
C12A C 0.76079(15) 0.80425(12) 0.88944(10) 0.0266(8) Uani 1 1 d . . . . .
C13A C 0.71380(15) 0.82580(14) 0.89044(11) 0.0309(9) Uani 1 1 d . . . . .
H13A H 0.685063 0.804663 0.893290 0.037 Uiso 1 1 calc R U . . .
C14A C 0.70878(16) 0.87905(14) 0.88723(11) 0.0345(9) Uani 1 1 d . . . . .
H14A H 0.676619 0.894509 0.887597 0.041 Uiso 1 1 calc R U . . .
C15A C 0.75127(16) 0.90891(13) 0.88352(11) 0.0310(9) Uani 1 1 d . . . . .
H15A H 0.748150 0.945214 0.882337 0.037 Uiso 1 1 calc R U . . .
C16A C 0.79685(17) 0.88750(13) 0.88155(11) 0.0350(9) Uani 1 1 d . . . . .
H16A H 0.825383 0.908809 0.878106 0.042 Uiso 1 1 calc R U . . .
C17A C 0.80292(16) 0.83476(13) 0.88446(11) 0.0327(9) Uani 1 1 d . . . . .
H17A H 0.835257 0.819794 0.883072 0.039 Uiso 1 1 calc R U . . .
C18A C 0.63508(15) 0.57512(14) 0.84037(11) 0.0333(9) Uani 1 1 d . . . . .
H18A H 0.652250 0.605580 0.829473 0.050 Uiso 1 1 calc R U . . .
H18B H 0.600321 0.583821 0.846996 0.050 Uiso 1 1 calc R U . . .
H18C H 0.635768 0.547901 0.819075 0.050 Uiso 1 1 calc R U . . .
C19A C 0.71493(14) 0.54377(12) 0.86896(10) 0.0237(8) Uani 1 1 d . . . . .
C20A C 0.73618(14) 0.53246(12) 0.83061(11) 0.0267(8) Uani 1 1 d . . . . .
H20A H 0.718923 0.528135 0.804703 0.032 Uiso 1 1 calc R U . . .
C21A C 0.78854(15) 0.52843(12) 0.83680(11) 0.0274(8) Uani 1 1 d . . . . .
H21A H 0.812487 0.520704 0.815644 0.033 Uiso 1 1 calc R U . . .
C22A C 0.79873(13) 0.53752(12) 0.87822(10) 0.0227(7) Uani 1 1 d . . . . .
C23A C 0.84701(14) 0.54031(13) 0.90217(11) 0.0254(8) Uani 1 1 d . . . . .
C24A C 0.84998(13) 0.59095(12) 0.92748(10) 0.0241(8) Uani 1 1 d . . . . .
C25A C 0.83180(14) 0.63598(12) 0.90879(11) 0.0259(8) Uani 1 1 d . . . . .
H25A H 0.816786 0.634727 0.881695 0.031 Uiso 1 1 calc R U . . .
C26A C 0.83576(14) 0.68188(13) 0.92975(11) 0.0287(8) Uani 1 1 d . . . . .
C27A C 0.85823(17) 0.68504(14) 0.96894(13) 0.0414(10) Uani 1 1 d . . . . .
H27A H 0.860995 0.717019 0.983123 0.050 Uiso 1 1 calc R U . . .
C28A C 0.87636(18) 0.64093(15) 0.98675(13) 0.0464(12) Uani 1 1 d . . . . .
H28A H 0.892011 0.642400 1.013576 0.056 Uiso 1 1 calc R U . . .
C29A C 0.87222(15) 0.59433(14) 0.96630(12) 0.0337(9) Uani 1 1 d . . . . .
H29A H 0.884954 0.564196 0.979292 0.040 Uiso 1 1 calc R U . . .
C30A C 0.89095(15) 0.54172(14) 0.87047(11) 0.0320(9) Uani 1 1 d . . . . .
H30A H 0.890187 0.510737 0.852980 0.048 Uiso 1 1 calc R U . . .
H30B H 0.922649 0.543187 0.885890 0.048 Uiso 1 1 calc R U . . .
H30C H 0.887826 0.572119 0.852489 0.048 Uiso 1 1 calc R U . . .
C31A C 0.85344(13) 0.49335(13) 0.93020(11) 0.0256(8) Uani 1 1 d . . . . .
C32A C 0.89296(15) 0.46092(13) 0.93431(11) 0.0313(9) Uani 1 1 d . . . . .
H32A H 0.923474 0.462893 0.919101 0.038 Uiso 1 1 calc R U . . .
C33A C 0.88082(15) 0.42369(14) 0.96519(11) 0.0324(9) Uani 1 1 d . . . . .
H33A H 0.901715 0.396390 0.974316 0.039 Uiso 1 1 calc R U . . .
C34A C 0.83388(14) 0.43399(13) 0.97946(11) 0.0253(8) Uani 1 1 d . . . . .
C35A C 0.80483(14) 0.40989(12) 1.01556(10) 0.0250(8) Uani 1 1 d . . . . .
C36A C 0.80000(13) 0.44828(13) 1.05186(11) 0.0256(8) Uani 1 1 d . . . . .
C37A C 0.83142(15) 0.49027(15) 1.05634(12) 0.0343(9) Uani 1 1 d . . . . .
H37A H 0.855377 0.497343 1.035034 0.041 Uiso 1 1 calc R U . . .
C38A C 0.82865(16) 0.52195(16) 1.09099(12) 0.0404(10) Uani 1 1 d . . . . .
H38A H 0.850710 0.550395 1.093220 0.048 Uiso 1 1 calc R U . . .
C39A C 0.79458(15) 0.51300(15) 1.12222(12) 0.0370(9) Uani 1 1 d . . . . .
H39A H 0.792976 0.534691 1.146228 0.044 Uiso 1 1 calc R U . . .
C40A C 0.76255(15) 0.47175(14) 1.11809(12) 0.0332(9) Uani 1 1 d . . . . .
C41A C 0.76503(14) 0.43921(13) 1.08365(11) 0.0281(8) Uani 1 1 d . . . . .
H41A H 0.742963 0.410739 1.081658 0.034 Uiso 1 1 calc R U . . .
C42A C 0.70199(17) 0.42128(15) 1.15338(11) 0.0369(10) Uani 1 1 d . . . . .
C43A C 0.72811(16) 0.37875(15) 1.16654(12) 0.0369(9) Uani 1 1 d . . . . .
H43A H 0.763412 0.380100 1.169574 0.044 Uiso 1 1 calc R U . . .
C44A C 0.70237(15) 0.33402(15) 1.17530(11) 0.0338(9) Uani 1 1 d . . . . .
H44A H 0.719564 0.304128 1.184460 0.041 Uiso 1 1 calc R U . . .
C45A C 0.65121(14) 0.33377(13) 1.17044(10) 0.0248(8) Uani 1 1 d . . . . .
C46A C 0.62533(16) 0.37537(15) 1.15595(11) 0.0337(9) Uani 1 1 d . . . . .
H46A H 0.590192 0.373429 1.151974 0.040 Uiso 1 1 calc R U . . .
C47A C 0.65090(16) 0.42064(13) 1.14706(11) 0.0322(9) Uani 1 1 d . . . . .
C48A C 0.83503(15) 0.36379(13) 1.03191(12) 0.0329(9) Uani 1 1 d . . . . .
H48A H 0.840069 0.339135 1.008984 0.049 Uiso 1 1 calc R U . . .
H48B H 0.816713 0.347192 1.054906 0.049 Uiso 1 1 calc R U . . .
H48C H 0.867552 0.375648 1.042247 0.049 Uiso 1 1 calc R U . . .
C49A C 0.75343(14) 0.39020(12) 1.00220(10) 0.0240(8) Uani 1 1 d . . . . .
C50A C 0.73711(15) 0.34159(13) 0.99443(11) 0.0285(8) Uani 1 1 d . . . . .
H50A H 0.757129 0.311471 0.994433 0.034 Uiso 1 1 calc R U . . .
C51A C 0.68561(15) 0.34376(13) 0.98645(11) 0.0291(8) Uani 1 1 d . . . . .
H51A H 0.664872 0.315341 0.979647 0.035 Uiso 1 1 calc R U . . .
C52A C 0.67043(14) 0.39299(12) 0.99003(10) 0.0237(8) Uani 1 1 d . . . . .
C53A C 0.61910(14) 0.41711(13) 0.98411(11) 0.0268(8) Uani 1 1 d . . . . .
C54A C 0.60566(14) 0.45208(13) 1.02202(11) 0.0293(8) Uani 1 1 d . . . . .
C55A C 0.57321(15) 0.49308(15) 1.01641(13) 0.0367(9) Uani 1 1 d . . . . .
H55A H 0.560646 0.500810 0.989153 0.044 Uiso 1 1 calc R U . . .
C56A C 0.55927(16) 0.52256(16) 1.05049(13) 0.0430(11) Uani 1 1 d . . . . .
H56A H 0.536537 0.550137 1.046424 0.052 Uiso 1 1 calc R U . . .
C57A C 0.57736(16) 0.51307(15) 1.09004(13) 0.0391(10) Uani 1 1 d . . . . .
H57A H 0.568154 0.534320 1.113084 0.047 Uiso 1 1 calc R U . . .
C58A C 0.60945(15) 0.47178(14) 1.09582(12) 0.0316(9) Uani 1 1 d . . . . .
C59A C 0.62366(14) 0.44116(13) 1.06233(11) 0.0294(8) Uani 1 1 d . . . . .
H59A H 0.645505 0.412908 1.066701 0.035 Uiso 1 1 calc R U . . .
C60A C 0.57983(16) 0.37399(15) 0.98264(13) 0.0376(10) Uani 1 1 d . . . . .
H60A H 0.546566 0.388974 0.978628 0.056 Uiso 1 1 calc R U . . .
H60B H 0.580563 0.354765 1.009153 0.056 Uiso 1 1 calc R U . . .
H60C H 0.587343 0.350783 0.959189 0.056 Uiso 1 1 calc R U . . .
N1A N 0.64805(11) 0.48622(10) 0.93429(8) 0.0243(7) Uani 1 1 d . . . . .
H1A H 0.674048 0.494986 0.949670 0.029 Uiso 1 1 calc R U . . .
N2A N 0.75316(11) 0.54549(10) 0.89788(8) 0.0226(6) Uani 1 1 d . . . . .
H2A1 H 0.749232 0.550889 0.925036 0.027 Uiso 1 1 calc R U . . .
N3A N 0.81761(11) 0.47682(10) 0.95808(8) 0.0225(6) Uani 1 1 d . . . . .
H3A1 H 0.788340 0.491558 0.961764 0.027 Uiso 1 1 calc R U . . .
N4A N 0.71271(11) 0.42195(10) 0.99891(8) 0.0231(6) Uani 1 1 d . . . . .
H4A H 0.713294 0.455522 1.001954 0.028 Uiso 1 1 calc R U . . .
N5A N 0.62355(13) 0.28827(12) 1.18314(9) 0.0363(8) Uani 1 1 d D . . . .
O1A O 0.72882(11) 0.72280(9) 0.92965(7) 0.0358(7) Uani 1 1 d . . . . .
O2A O 0.75677(10) 0.70856(9) 0.85300(7) 0.0299(6) Uani 1 1 d . . . . .
O3A O 0.81913(10) 0.72856(8) 0.91231(8) 0.0338(6) Uani 1 1 d . . . . .
O4A O 0.72581(13) 0.46786(11) 1.14798(9) 0.0555(9) Uani 1 1 d . . . . .
O5A O 0.64622(12) 0.25116(10) 1.19597(9) 0.0485(8) Uani 1 1 d D . . . .
O6A O 0.57801(11) 0.28956(12) 1.18042(9) 0.0518(8) Uani 1 1 d D . . . .
O7A O 0.62623(13) 0.46479(10) 1.13640(8) 0.0510(8) Uani 1 1 d . . . . .
P1A P 0.76552(4) 0.73646(3) 0.89202(3) 0.0271(2) Uani 1 1 d . . . . .
C1B C 0.3865(4) 0.8496(3) 0.7167(3) 0.0256(17) Uani 0.7 1 d D U P A 1
C2B C 0.4101(3) 0.8651(3) 0.6812(3) 0.0279(18) Uani 0.7 1 d D U P A 1
H2B H 0.409360 0.898838 0.669842 0.034 Uiso 0.7 1 calc R U P A 1
C3B C 0.4360(4) 0.8231(3) 0.6640(3) 0.0295(19) Uani 0.7 1 d D U P A 1
H3B H 0.455606 0.823496 0.639071 0.035 Uiso 0.7 1 calc R U P A 1
C4B C 0.4282(5) 0.7815(3) 0.6894(3) 0.0260(18) Uani 0.7 1 d D U P A 1
C5B C 0.4506(3) 0.7278(3) 0.6869(3) 0.0268(16) Uani 0.7 1 d D U P A 1
C6B C 0.4162(3) 0.6861(4) 0.7057(5) 0.0252(18) Uani 0.7 1 d D U P A 1
C7B C 0.3649(4) 0.6873(6) 0.6996(8) 0.0282(18) Uani 0.7 1 d D U P A 1
H7B H 0.350123 0.714826 0.684475 0.034 Uiso 0.7 1 calc R U P A 1
C8B C 0.3349(4) 0.6483(6) 0.7156(7) 0.0275(15) Uani 0.7 1 d D U P A 1
H8B H 0.299609 0.650278 0.712500 0.033 Uiso 0.7 1 calc R U P A 1
C9B C 0.3559(3) 0.6065(6) 0.7361(7) 0.0262(18) Uani 0.7 1 d D U P A 1
H9B H 0.335553 0.579259 0.746028 0.031 Uiso 0.7 1 calc R U P A 1
C10B C 0.4064(3) 0.6054(5) 0.7416(8) 0.0247(19) Uani 0.7 1 d D U P A 1
C11B C 0.4372(4) 0.6445(4) 0.7273(6) 0.026(2) Uani 0.7 1 d D U P A 1
H11B H 0.472164 0.643118 0.732178 0.031 Uiso 0.7 1 calc R U P A 1
C12B C 0.4649(2) 0.4711(2) 0.7688(2) 0.0276(13) Uani 0.7 1 d D U P A 1
C13B C 0.4935(3) 0.4372(2) 0.7457(2) 0.0405(16) Uani 0.7 1 d D U P A 1
H13B H 0.519093 0.450075 0.727813 0.049 Uiso 0.7 1 calc R U P A 1
C14B C 0.4853(3) 0.3843(2) 0.7481(2) 0.0373(16) Uani 0.7 1 d D U P A 1
H14B H 0.504351 0.361560 0.731093 0.045 Uiso 0.7 1 calc R U P A 1
C15B C 0.4501(3) 0.3654(2) 0.7748(2) 0.0343(15) Uani 0.7 1 d D U P A 1
H15B H 0.445475 0.329394 0.777642 0.041 Uiso 0.7 1 calc R U P A 1
C16B C 0.4208(2) 0.3994(2) 0.79806(19) 0.0341(14) Uani 0.7 1 d D U P A 1
H16B H 0.395565 0.386353 0.816198 0.041 Uiso 0.7 1 calc R U P A 1
C17B C 0.4279(2) 0.4517(2) 0.79509(17) 0.0276(13) Uani 0.7 1 d D U P A 1
H17B H 0.407493 0.474452 0.810980 0.033 Uiso 0.7 1 calc R U P A 1
C18B C 0.4585(5) 0.7133(6) 0.6398(3) 0.0358(17) Uani 0.7 1 d D U P A 1
H18D H 0.480171 0.738896 0.626381 0.054 Uiso 0.7 1 calc R U P A 1
H18E H 0.426102 0.712646 0.625389 0.054 Uiso 0.7 1 calc R U P A 1
H18F H 0.474161 0.679416 0.637929 0.054 Uiso 0.7 1 calc R U P A 1
C19B C 0.5003(3) 0.7274(5) 0.7088(3) 0.0276(19) Uani 0.7 1 d D U P A 1
C20B C 0.5473(4) 0.7160(7) 0.6954(3) 0.038(2) Uani 0.7 1 d D U P A 1
H20B H 0.557113 0.709730 0.667140 0.046 Uiso 0.7 1 calc R U P A 1
C21B C 0.5790(3) 0.7152(7) 0.7308(2) 0.0362(15) Uani 0.7 1 d D U P A 1
H21B H 0.613593 0.707103 0.730466 0.043 Uiso 0.7 1 calc R U P A 1
C22B C 0.5516(4) 0.7282(5) 0.7660(3) 0.0298(18) Uani 0.7 1 d D U P A 1
C23B C 0.5641(3) 0.7282(3) 0.8124(2) 0.0320(18) Uani 0.7 1 d D U P A 1
C24B C 0.5397(5) 0.6811(3) 0.8343(3) 0.033(2) Uani 0.7 1 d D U P A 1
C25B C 0.5341(5) 0.6808(4) 0.8777(3) 0.035(2) Uani 0.7 1 d D U P A 1
H25B H 0.543709 0.710132 0.893629 0.042 Uiso 0.7 1 calc R U P A 1
C26B C 0.5147(5) 0.6383(4) 0.8981(3) 0.037(2) Uani 0.7 1 d D U P A 1
H26B H 0.511255 0.638482 0.927876 0.044 Uiso 0.7 1 calc R U P A 1
C27B C 0.5002(5) 0.5954(4) 0.8751(3) 0.038(2) Uani 0.7 1 d D U P A 1
H27B H 0.486890 0.566085 0.888947 0.046 Uiso 0.7 1 calc R U P A 1
C28B C 0.5055(7) 0.5959(4) 0.8322(3) 0.038(2) Uani 0.7 1 d D U P A 1
C29B C 0.5249(7) 0.6383(4) 0.8109(3) 0.036(3) Uani 0.7 1 d D U P A 1
H29B H 0.528006 0.638115 0.781085 0.043 Uiso 0.7 1 calc R U P A 1
C30B C 0.6214(3) 0.7225(5) 0.8172(4) 0.038(3) Uani 0.7 1 d D U P A 1
H30D H 0.632113 0.689592 0.805359 0.057 Uiso 0.7 1 calc R U P A 1
H30E H 0.630316 0.723908 0.847132 0.057 Uiso 0.7 1 calc R U P A 1
H30F H 0.638145 0.750592 0.802221 0.057 Uiso 0.7 1 calc R U P A 1
C31B C 0.5482(3) 0.7767(3) 0.8342(3) 0.032(2) Uani 0.7 1 d D U P A 1
C32B C 0.5764(3) 0.8165(4) 0.8497(3) 0.045(3) Uani 0.7 1 d D U P A 1
H32B H 0.611513 0.820478 0.846950 0.054 Uiso 0.7 1 calc R U P A 1
C33B C 0.5434(3) 0.8506(4) 0.8707(4) 0.048(3) Uani 0.7 1 d D U P A 1
H33B H 0.552801 0.881067 0.885149 0.058 Uiso 0.7 1 calc R U P A 1
C34B C 0.4960(3) 0.8322(4) 0.8667(4) 0.034(2) Uani 0.7 1 d D U P A 1
C35B C 0.4471(3) 0.8555(3) 0.8804(3) 0.0311(16) Uani 0.7 1 d D U P A 1
C36B C 0.4089(3) 0.8141(3) 0.8955(3) 0.0287(16) Uani 0.7 1 d D U P A 1
C37B C 0.4245(3) 0.7697(3) 0.9155(3) 0.0367(18) Uani 0.7 1 d D U P A 1
H37B H 0.459025 0.764211 0.920740 0.044 Uiso 0.7 1 calc R U P A 1
C38B C 0.3894(3) 0.7328(3) 0.9279(3) 0.0414(18) Uani 0.7 1 d D U P A 1
H38B H 0.400560 0.702336 0.941414 0.050 Uiso 0.7 1 calc R U P A 1
C39B C 0.3394(3) 0.7396(3) 0.9211(2) 0.0352(16) Uani 0.7 1 d D U P A 1
H39B H 0.315827 0.714353 0.929506 0.042 Uiso 0.7 1 calc R U P A 1
C40B C 0.3240(3) 0.7847(3) 0.9014(2) 0.0301(15) Uani 0.7 1 d D U P A 1
C41B C 0.3587(3) 0.8218(2) 0.8901(3) 0.0259(15) Uani 0.7 1 d D U P A 1
H41B H 0.347438 0.853205 0.878245 0.031 Uiso 0.7 1 calc R U P A 1
C48B C 0.4571(5) 0.8928(4) 0.9171(4) 0.040(3) Uani 0.7 1 d D U P A 1
H48D H 0.473395 0.874248 0.940187 0.060 Uiso 0.7 1 calc R U P A 1
H48E H 0.425338 0.907119 0.927022 0.060 Uiso 0.7 1 calc R U P A 1
H48F H 0.478878 0.920641 0.907477 0.060 Uiso 0.7 1 calc R U P A 1
C49B C 0.4239(4) 0.8855(3) 0.8445(3) 0.0270(17) Uani 0.7 1 d D U P A 1
C50B C 0.4130(4) 0.9362(3) 0.8403(3) 0.028(2) Uani 0.7 1 d D U P A 1
H50B H 0.422685 0.962739 0.859168 0.034 Uiso 0.7 1 calc R U P A 1
C51B C 0.3848(5) 0.9427(3) 0.8032(3) 0.031(2) Uani 0.7 1 d D U P A 1
H51B H 0.372142 0.974219 0.792561 0.038 Uiso 0.7 1 calc R U P A 1
C52B C 0.3789(4) 0.8950(3) 0.7853(3) 0.0259(16) Uani 0.7 1 d D U P A 1
C53B C 0.3521(3) 0.8783(3) 0.7459(2) 0.0275(15) Uani 0.7 1 d D U P A 1
C54B C 0.3055(4) 0.8454(3) 0.7562(3) 0.0239(16) Uani 0.7 1 d D U P A 1
C55B C 0.2794(3) 0.8516(3) 0.7941(2) 0.0242(17) Uani 0.7 1 d D U P A 1
H55B H 0.290896 0.875033 0.814833 0.029 Uiso 0.7 1 calc R U P A 1
C56B C 0.2368(3) 0.8234(3) 0.8007(2) 0.0280(16) Uani 0.7 1 d D U P A 1
C57B C 0.2193(3) 0.7882(3) 0.7716(2) 0.0291(18) Uani 0.7 1 d D U P A 1
H57B H 0.190299 0.768301 0.777199 0.035 Uiso 0.7 1 calc R U P A 1
C58B C 0.2450(4) 0.7826(3) 0.7342(2) 0.0307(19) Uani 0.7 1 d D U P A 1
H58B H 0.233793 0.758380 0.713852 0.037 Uiso 0.7 1 calc R U P A 1
C59B C 0.2865(4) 0.8117(3) 0.7262(3) 0.0265(19) Uani 0.7 1 d D U P A 1
H59B H 0.302635 0.808799 0.699631 0.032 Uiso 0.7 1 calc R U P A 1
C60B C 0.3331(4) 0.9271(4) 0.7228(4) 0.031(2) Uani 0.7 1 d D U P A 1
H60D H 0.312938 0.947770 0.742150 0.047 Uiso 0.7 1 calc R U P A 1
H60E H 0.312661 0.916903 0.698579 0.047 Uiso 0.7 1 calc R U P A 1
H60F H 0.361743 0.947291 0.713015 0.047 Uiso 0.7 1 calc R U P A 1
N1B N 0.3971(4) 0.7974(4) 0.7213(3) 0.0225(19) Uani 0.7 1 d D U P A 1
H1B H 0.385535 0.777573 0.741509 0.027 Uiso 0.7 1 calc R U P A 1
N2B N 0.5031(4) 0.7339(8) 0.7519(3) 0.028(2) Uani 0.7 1 d D U P A 1
H2B1 H 0.477345 0.740813 0.768223 0.034 Uiso 0.7 1 calc R U P A 1
N3B N 0.4995(3) 0.7877(4) 0.8435(5) 0.028(2) Uani 0.7 1 d D U P A 1
H3B1 H 0.473861 0.768819 0.835743 0.034 Uiso 0.7 1 calc R U P A 1
N4B N 0.4020(9) 0.8605(3) 0.8113(5) 0.0255(11) Uani 0.7 1 d D U P A 1
H4B H 0.402645 0.827130 0.807242 0.031 Uiso 0.7 1 calc R U P A 1
O1B O 0.4248(3) 0.5653(3) 0.7670(3) 0.0307(16) Uani 0.7 1 d D U P A 1
O2B O 0.5106(4) 0.5537(4) 0.7314(3) 0.046(2) Uani 0.7 1 d D U P A 1
O3B O 0.4982(3) 0.5481(2) 0.8120(3) 0.0387(18) Uani 0.7 1 d D U P A 1
P1B P 0.4778(3) 0.5379(2) 0.7658(2) 0.0346(4) Uani 0.7 1 d D U P A 1
C1B' C 0.3822(10) 0.8460(8) 0.7165(7) 0.029(3) Uani 0.3 1 d D U P B 2
C2B' C 0.3984(8) 0.8605(8) 0.6779(6) 0.034(4) Uani 0.3 1 d D U P B 2
H2B' H 0.391890 0.892635 0.664878 0.040 Uiso 0.3 1 calc R U P B 2
C3B' C 0.4264(11) 0.8201(8) 0.6602(7) 0.0295(19) Uani 0.3 1 d D U P B 2
H3B' H 0.443774 0.820863 0.634154 0.035 Uiso 0.3 1 calc R U P B 2
C4B' C 0.4240(12) 0.7796(7) 0.6874(8) 0.026(3) Uani 0.3 1 d D U P B 2
C5B' C 0.4455(8) 0.7256(7) 0.6836(7) 0.023(3) Uani 0.3 1 d D U P B 2
C6B' C 0.4105(8) 0.6848(9) 0.7029(13) 0.023(3) Uani 0.3 1 d D U P B 2
C7B' C 0.3590(8) 0.6877(14) 0.6990(18) 0.026(3) Uani 0.3 1 d D U P B 2
H7B' H 0.343946 0.717595 0.687454 0.031 Uiso 0.3 1 calc R U P B 2
C8B' C 0.3294(8) 0.6468(14) 0.7121(17) 0.0275(15) Uani 0.3 1 d D U P B 2
H8B' H 0.294955 0.646008 0.704814 0.033 Uiso 0.3 1 calc R U P B 2
C9B' C 0.3498(8) 0.6072(15) 0.7356(18) 0.026(3) Uani 0.3 1 d D U P B 2
H9B' H 0.329026 0.582239 0.748523 0.031 Uiso 0.3 1 calc R U P B 2
C10' C 0.4005(8) 0.6049(14) 0.7396(19) 0.025(3) Uani 0.3 1 d D U P B 2
C11' C 0.4318(8) 0.6417(11) 0.7222(13) 0.020(4) Uani 0.3 1 d D U P B 2
H11' H 0.467032 0.637687 0.723384 0.024 Uiso 0.3 1 calc R U P B 2
C12' C 0.4693(8) 0.4738(5) 0.7673(5) 0.067(4) Uani 0.3 1 d DG U P B 2
C13' C 0.4861(9) 0.4438(6) 0.7340(5) 0.082(5) Uani 0.3 1 d DG U P B 2
H13' H 0.500579 0.459540 0.709920 0.099 Uiso 0.3 1 calc R U P B 2
C14' C 0.4816(9) 0.3907(6) 0.7358(6) 0.089(6) Uani 0.3 1 d DG U P B 2
H14' H 0.493091 0.370126 0.713082 0.107 Uiso 0.3 1 calc R U P B 2
C15' C 0.4604(9) 0.3676(5) 0.7710(7) 0.093(6) Uani 0.3 1 d DG U P B 2
H15' H 0.457390 0.331272 0.772320 0.111 Uiso 0.3 1 calc R U P B 2
C16' C 0.4437(8) 0.3976(6) 0.8043(6) 0.096(5) Uani 0.3 1 d DG U P B 2
H16' H 0.429176 0.381831 0.828398 0.115 Uiso 0.3 1 calc R U P B 2
C17' C 0.4481(7) 0.4507(6) 0.8025(5) 0.088(5) Uani 0.3 1 d DG U P B 2
H17' H 0.436663 0.471245 0.825236 0.105 Uiso 0.3 1 calc R U P B 2
C18' C 0.4512(13) 0.7118(14) 0.6361(8) 0.0358(17) Uani 0.3 1 d D U P B 2
H18G H 0.470760 0.738407 0.621898 0.054 Uiso 0.3 1 calc R U P B 2
H18H H 0.418019 0.709459 0.623095 0.054 Uiso 0.3 1 calc R U P B 2
H18I H 0.468298 0.678661 0.633444 0.054 Uiso 0.3 1 calc R U P B 2
C19' C 0.4960(7) 0.7239(12) 0.7037(6) 0.020(3) Uani 0.3 1 d D U P B 2
C20' C 0.5417(8) 0.7110(15) 0.6880(6) 0.025(3) Uani 0.3 1 d D U P B 2
H20' H 0.548564 0.701567 0.659644 0.030 Uiso 0.3 1 calc R U P B 2
C21' C 0.5767(8) 0.7141(18) 0.7207(6) 0.0362(15) Uani 0.3 1 d D U P B 2
H21' H 0.611747 0.709390 0.717808 0.043 Uiso 0.3 1 calc R U P B 2
C22' C 0.5519(8) 0.7249(10) 0.7578(5) 0.021(3) Uani 0.3 1 d D U P B 2
C23' C 0.5681(7) 0.7257(6) 0.8033(5) 0.021(3) Uani 0.3 1 d D U P B 2
C24' C 0.5449(12) 0.6799(7) 0.8281(6) 0.022(3) Uani 0.3 1 d D U P B 2
C25' C 0.5444(10) 0.6818(8) 0.8718(5) 0.022(4) Uani 0.3 1 d D U P B 2
H25' H 0.556888 0.711393 0.885761 0.026 Uiso 0.3 1 calc R U P B 2
C26' C 0.5261(11) 0.6412(9) 0.8952(5) 0.024(4) Uani 0.3 1 d D U P B 2
H26' H 0.525224 0.643392 0.925088 0.029 Uiso 0.3 1 calc R U P B 2
C27' C 0.5090(13) 0.5972(9) 0.8751(6) 0.029(4) Uani 0.3 1 d D U P B 2
H27' H 0.495402 0.569500 0.890828 0.035 Uiso 0.3 1 calc R U P B 2
C28' C 0.5121(16) 0.5944(9) 0.8320(6) 0.029(4) Uani 0.3 1 d D U P B 2
C29' C 0.5306(16) 0.6348(9) 0.8077(6) 0.024(4) Uani 0.3 1 d D U P B 2
H29' H 0.533439 0.631638 0.777945 0.029 Uiso 0.3 1 calc R U P B 2
C30' C 0.6255(7) 0.7193(11) 0.8052(8) 0.025(4) Uani 0.3 1 d D U P B 2
H30G H 0.636046 0.693277 0.784763 0.038 Uiso 0.3 1 calc R U P B 2
H30H H 0.635321 0.708471 0.833589 0.038 Uiso 0.3 1 calc R U P B 2
H30I H 0.641603 0.752104 0.798511 0.038 Uiso 0.3 1 calc R U P B 2
C31' C 0.5538(7) 0.7748(6) 0.8253(7) 0.018(3) Uani 0.3 1 d D U P B 2
C32' C 0.5818(6) 0.8156(7) 0.8389(6) 0.019(3) Uani 0.3 1 d D U P B 2
H32' H 0.616623 0.820437 0.834431 0.023 Uiso 0.3 1 calc R U P B 2
C33' C 0.5494(6) 0.8494(7) 0.8611(6) 0.020(3) Uani 0.3 1 d D U P B 2
H33' H 0.558508 0.881078 0.873655 0.023 Uiso 0.3 1 calc R U P B 2
C34' C 0.5028(6) 0.8282(7) 0.8611(8) 0.022(3) Uani 0.3 1 d D U P B 2
C35' C 0.4544(6) 0.8476(5) 0.8789(5) 0.026(3) Uani 0.3 1 d D U P B 2
C36' C 0.4203(5) 0.8034(6) 0.8958(7) 0.027(3) Uani 0.3 1 d D U P B 2
C37' C 0.4406(6) 0.7594(6) 0.9134(7) 0.036(4) Uani 0.3 1 d D U P B 2
H37' H 0.475793 0.755911 0.916211 0.043 Uiso 0.3 1 calc R U P B 2
C38' C 0.4088(6) 0.7201(6) 0.9270(6) 0.043(3) Uani 0.3 1 d D U P B 2
H38' H 0.423109 0.689818 0.938496 0.051 Uiso 0.3 1 calc R U P B 2
C39' C 0.3581(6) 0.7238(7) 0.9244(6) 0.045(4) Uani 0.3 1 d D U P B 2
H39' H 0.337205 0.695995 0.932586 0.054 Uiso 0.3 1 calc R U P B 2
C40' C 0.3377(5) 0.7695(6) 0.9093(6) 0.038(4) Uani 0.3 1 d D U P B 2
C41' C 0.3694(5) 0.8079(6) 0.8945(8) 0.035(4) Uani 0.3 1 d D U P B 2
H41' H 0.355183 0.838327 0.883198 0.042 Uiso 0.3 1 calc R U P B 2
C48' C 0.4656(10) 0.8840(8) 0.9159(7) 0.033(5) Uani 0.3 1 d D U P B 2
H48G H 0.481119 0.864599 0.938923 0.049 Uiso 0.3 1 calc R U P B 2
H48H H 0.434426 0.899539 0.925863 0.049 Uiso 0.3 1 calc R U P B 2
H48I H 0.488526 0.911065 0.906554 0.049 Uiso 0.3 1 calc R U P B 2
C49' C 0.4258(11) 0.8772(7) 0.8457(7) 0.026(3) Uani 0.3 1 d D U P B 2
C50' C 0.4230(10) 0.9286(7) 0.8382(8) 0.032(4) Uani 0.3 1 d D U P B 2
H50' H 0.438126 0.954810 0.854597 0.039 Uiso 0.3 1 calc R U P B 2
C51' C 0.3936(12) 0.9361(7) 0.8018(9) 0.035(4) Uani 0.3 1 d D U P B 2
H51' H 0.384221 0.968174 0.789936 0.041 Uiso 0.3 1 calc R U P B 2
C52' C 0.3810(11) 0.8883(8) 0.7866(8) 0.030(3) Uani 0.3 1 d D U P B 2
C53' C 0.3503(7) 0.8726(7) 0.7489(6) 0.033(3) Uani 0.3 1 d D U P B 2
C54' C 0.3058(8) 0.8380(10) 0.7618(6) 0.037(4) Uani 0.3 1 d D U P B 2
C55' C 0.2852(8) 0.8415(8) 0.8024(6) 0.041(4) Uani 0.3 1 d D U P B 2
H55' H 0.299372 0.863650 0.822938 0.049 Uiso 0.3 1 calc R U P B 2
C56' C 0.2440(8) 0.8122(8) 0.8116(6) 0.047(4) Uani 0.3 1 d D U P B 2
C57' C 0.2227(8) 0.7786(9) 0.7832(7) 0.049(5) Uani 0.3 1 d D U P B 2
H57' H 0.194245 0.758799 0.790630 0.059 Uiso 0.3 1 calc R U P B 2
C58' C 0.2438(10) 0.7747(11) 0.7437(7) 0.046(5) Uani 0.3 1 d D U P B 2
H58' H 0.229361 0.752426 0.723418 0.055 Uiso 0.3 1 calc R U P B 2
C59' C 0.2854(10) 0.8028(10) 0.7336(6) 0.039(5) Uani 0.3 1 d D U P B 2
H59' H 0.300668 0.798178 0.706844 0.046 Uiso 0.3 1 calc R U P B 2
C60' C 0.3278(11) 0.9218(9) 0.7289(8) 0.039(6) Uani 0.3 1 d D U P B 2
H60G H 0.310290 0.941675 0.750603 0.059 Uiso 0.3 1 calc R U P B 2
H60H H 0.304127 0.912156 0.706713 0.059 Uiso 0.3 1 calc R U P B 2
H60I H 0.354653 0.942651 0.716807 0.059 Uiso 0.3 1 calc R U P B 2
N1B' N 0.4047(11) 0.7985(9) 0.7244(7) 0.024(4) Uani 0.3 1 d D U P B 2
H1B' H 0.406292 0.783152 0.749109 0.029 Uiso 0.3 1 calc R U P B 2
N2B' N 0.5033(8) 0.7356(18) 0.7456(6) 0.019(3) Uani 0.3 1 d D U P B 2
H2B2 H 0.480167 0.748220 0.762414 0.023 Uiso 0.3 1 calc R U P B 2
N3B' N 0.5057(7) 0.7840(9) 0.8372(10) 0.019(3) Uani 0.3 1 d D U P B 2
H3B2 H 0.480021 0.764482 0.830670 0.023 Uiso 0.3 1 calc R U P B 2
N4B' N 0.405(2) 0.8533(7) 0.8115(12) 0.0255(11) Uani 0.3 1 d D U P B 2
H4B' H 0.406420 0.820114 0.806454 0.031 Uiso 0.3 1 calc R U P B 2
O1B' O 0.4203(7) 0.5613(7) 0.7594(7) 0.034(3) Uani 0.3 1 d D U P B 2
O2B' O 0.5133(11) 0.5616(10) 0.7366(8) 0.049(5) Uani 0.3 1 d D U P B 2
O3B' O 0.4851(6) 0.5531(6) 0.8141(5) 0.032(3) Uani 0.3 1 d D U P B 2
P1B' P 0.4758(6) 0.5416(5) 0.7656(5) 0.0346(4) Uani 0.3 1 d D U P B 2
C42B C 0.2503(2) 0.83528(18) 0.89990(16) 0.0224(14) Uani 0.6 1 d DG U P A 1
C43B C 0.2569(3) 0.8582(2) 0.93902(17) 0.0252(17) Uani 0.6 1 d DG U P A 1
H43B H 0.278906 0.843259 0.959030 0.030 Uiso 0.6 1 calc R U P A 1
C44B C 0.2313(3) 0.9031(2) 0.94887(16) 0.0216(17) Uani 0.6 1 d DG U P A 1
C45B C 0.1991(2) 0.92498(18) 0.91959(16) 0.0261(15) Uani 0.6 1 d DG U P A 1
H45B H 0.181600 0.955638 0.926317 0.031 Uiso 0.6 1 calc R U P A 1
C46B C 0.19250(18) 0.90203(18) 0.88047(14) 0.0279(14) Uani 0.6 1 d DG U P A 1
H46B H 0.170491 0.917004 0.860455 0.033 Uiso 0.6 1 calc R U P A 1
C47B C 0.21810(19) 0.85718(18) 0.87062(11) 0.0253(13) Uani 0.6 1 d DG U P A 1
O5B O 0.2588(5) 0.9013(4) 1.0167(3) 0.032(2) Uani 0.6 1 d D U P A 1
O6B O 0.2168(4) 0.9672(4) 0.9975(3) 0.030(2) Uani 0.6 1 d D U P A 1
N5B N 0.2368(5) 0.9254(4) 0.9901(3) 0.0244(19) Uani 0.6 1 d D U P A 1
O4B O 0.27397(19) 0.78940(18) 0.89017(16) 0.0244(11) Uani 0.6 1 d D U P A 1
O7B O 0.2043(2) 0.8312(3) 0.83549(16) 0.0327(13) Uani 0.6 1 d D U P A 1
C42' C 0.2603(10) 0.8223(7) 0.9091(6) 0.051(4) Uani 0.25 1 d D U P B 2
C43' C 0.2599(10) 0.8545(8) 0.9439(6) 0.039(4) Uani 0.25 1 d D U P B 2
H43' H 0.280942 0.847665 0.967356 0.047 Uiso 0.25 1 calc R U P B 2
C44' C 0.2284(10) 0.8970(8) 0.9439(5) 0.024(3) Uani 0.25 1 d D U P B 2
C45' C 0.1994(9) 0.9100(7) 0.9092(5) 0.045(4) Uani 0.25 1 d D U P B 2
H45' H 0.178433 0.939485 0.909649 0.054 Uiso 0.25 1 calc R U P B 2
C46' C 0.2018(8) 0.8789(7) 0.8738(5) 0.051(4) Uani 0.25 1 d D U P B 2
H46' H 0.185429 0.888671 0.848566 0.061 Uiso 0.25 1 calc R U P B 2
C47' C 0.2285(9) 0.8332(7) 0.8757(5) 0.060(4) Uani 0.25 1 d D U P B 2
O5B' O 0.2570(12) 0.9152(9) 1.0098(7) 0.037(6) Uani 0.25 1 d D U P B 2
O6B' O 0.2040(9) 0.9673(8) 0.9850(7) 0.033(5) Uani 0.25 1 d D U P B 2
N5B' N 0.2288(14) 0.9277(10) 0.9817(7) 0.024(4) Uani 0.25 1 d D U P B 2
O4B' O 0.2830(7) 0.7744(6) 0.9120(5) 0.067(4) Uani 0.25 1 d D U P B 2
O7B' O 0.2225(7) 0.7992(6) 0.8441(5) 0.075(4) Uani 0.25 1 d D U P B 2
C42" C 0.2365(8) 0.8404(7) 0.8915(5) 0.039(4) Uani 0.15 1 d DG U P C 3
C43" C 0.2178(7) 0.8839(6) 0.9113(5) 0.040(4) Uani 0.15 1 d DG U P C 3
H43" H 0.194227 0.905134 0.897240 0.048 Uiso 0.15 1 calc R U P C 3
C44" C 0.2336(8) 0.8965(6) 0.9517(5) 0.036(4) Uani 0.15 1 d DG U P C 3
C45" C 0.2681(7) 0.8655(6) 0.9723(4) 0.039(4) Uani 0.15 1 d DG U P C 3
H45" H 0.278879 0.874013 0.999960 0.047 Uiso 0.15 1 calc R U P C 3
C46" C 0.2868(6) 0.8219(6) 0.9525(5) 0.040(4) Uani 0.15 1 d DG U P C 3
H46" H 0.310333 0.800711 0.966617 0.048 Uiso 0.15 1 calc R U P C 3
C47" C 0.2710(8) 0.8094(6) 0.9121(5) 0.039(4) Uani 0.15 1 d DG U P C 3
O5B" O 0.2302(11) 0.9526(9) 1.0070(6) 0.035(6) Uani 0.15 1 d D U P C 3
O6B" O 0.1856(7) 0.9698(6) 0.9530(6) 0.042(4) Uani 0.15 1 d D U P C 3
N5B" N 0.2143(9) 0.9416(7) 0.9724(6) 0.035(4) Uani 0.15 1 d D U P C 3
O4B" O 0.2160(9) 0.8260(9) 0.8530(6) 0.039(5) Uani 0.15 1 d D U P C 3
O7B" O 0.2925(9) 0.7695(8) 0.8924(7) 0.039(5) Uani 0.15 1 d D U P C 3
Cl1R Cl 0.62957(8) 0.62065(10) 0.64282(6) 0.0838(7) Uani 0.85 1 d . U P D 1
Cl2R Cl 0.65170(6) 0.58260(6) 0.72610(4) 0.0616(4) Uani 0.85 1 d . . P D 1
C1R C 0.6070(3) 0.5866(2) 0.68686(17) 0.0601(16) Uani 0.85 1 d . . P D 1
H1R1 H 0.576923 0.603981 0.698023 0.072 Uiso 0.85 1 calc R U P D 1
H1R2 H 0.597224 0.551506 0.678062 0.072 Uiso 0.85 1 calc R U P D 1
C1S C 0.80240(19) 0.42128(17) 0.77432(13) 0.0506(12) Uani 1 1 d . . . . .
H1S1 H 0.778113 0.431424 0.796317 0.061 Uiso 1 1 calc R U . . .
H1S2 H 0.794076 0.385954 0.765203 0.061 Uiso 1 1 calc R U . . .
Cl1S Cl 0.79658(4) 0.46378(4) 0.73040(3) 0.0478(3) Uani 1 1 d . . . . .
Cl2S Cl 0.86214(5) 0.42179(5) 0.79557(4) 0.0598(3) Uani 1 1 d . . . . .
C1T C 0.0924(10) 0.7979(8) 0.8798(6) 0.080(3) Uani 0.4 1 d D U P E 1
H1T1 H 0.111558 0.812139 0.855834 0.096 Uiso 0.4 1 calc R U P E 1
H1T2 H 0.064571 0.777009 0.868516 0.096 Uiso 0.4 1 calc R U P E 1
Cl1T Cl 0.0691(2) 0.8476(2) 0.91118(16) 0.0721(17) Uani 0.4 1 d D U P E 1
Cl2T Cl 0.1316(7) 0.7595(7) 0.9114(9) 0.102(3) Uani 0.4 1 d D U P E 1
C1T' C 0.0944(10) 0.8085(8) 0.8837(6) 0.080(3) Uani 0.4 1 d D U P F 2
Cl3T Cl 0.0477(3) 0.8349(3) 0.9149(3) 0.128(3) Uani 0.4 1 d D U P F 2
Cl4T Cl 0.1187(7) 0.7531(6) 0.9074(9) 0.102(3) Uani 0.4 1 d D U P F 2
Cl1U Cl 0.56145(13) 0.78775(11) 0.96276(12) 0.1041(9) Uani 0.6 1 d D U P . .
C1U C 0.5496(5) 0.7525(9) 1.0081(6) 0.108(3) Uani 0.3 1 d D U P G 1
H1U1 H 0.572557 0.762869 1.031055 0.129 Uiso 0.3 1 calc R U P G 1
H1U2 H 0.553780 0.715366 1.002768 0.129 Uiso 0.3 1 calc R U P G 1
Cl2U Cl 0.4869(3) 0.7666(4) 1.0218(2) 0.124(3) Uani 0.3 1 d D U P G 1
C1U' C 0.5403(8) 0.7315(5) 0.9859(7) 0.114(4) Uani 0.3 1 d D U P G 2
H1U3 H 0.568330 0.716701 1.002176 0.136 Uiso 0.3 1 calc R U P G 2
H1U4 H 0.532331 0.707055 0.963041 0.136 Uiso 0.3 1 calc R U P G 2
Cl3U Cl 0.4887(3) 0.7344(3) 1.0191(3) 0.123(3) Uani 0.3 1 d D U P G 2
C1K C 0.518(2) 0.8888(6) 1.0690(6) 0.146(7) Uani 0.2 1 d D U P H 3
H1K1 H 0.488265 0.885690 1.087200 0.175 Uiso 0.2 1 calc R U P H 3
H1K2 H 0.547996 0.885874 1.087351 0.175 Uiso 0.2 1 calc R U P H 3
Cl1K Cl 0.5181(7) 0.9503(6) 1.0452(5) 0.137(5) Uani 0.2 1 d D U P H 3
Cl2K Cl 0.5185(6) 0.8364(5) 1.0323(5) 0.141(4) Uani 0.2 1 d D U P H 3
C1H C 0.507(2) 0.9187(8) 1.0408(9) 0.140(7) Uani 0.2 1 d D U P I -1
H1H1 H 0.474648 0.900621 1.046209 0.168 Uiso 0.2 1 calc R U P I -1
H1H2 H 0.530648 0.894052 1.028459 0.168 Uiso 0.2 1 calc R U P I -1
Cl1H Cl 0.5309(6) 0.9457(6) 1.0886(5) 0.154(5) Uani 0.2 1 d D U P I -1
Cl2H Cl 0.4970(5) 0.9727(6) 1.0059(5) 0.122(3) Uani 0.2 1 d D U P I -1
C1J C 0.5590(7) 0.8912(15) 1.1528(18) 0.143(7) Uani 0.15 1 d D U P J 2
H1J1 H 0.552852 0.857057 1.140042 0.172 Uiso 0.15 1 calc R U P J 2
H1J2 H 0.551538 0.889021 1.183292 0.172 Uiso 0.15 1 calc R U P J 2
Cl1J Cl 0.6227(6) 0.9100(7) 1.1448(7) 0.128(6) Uani 0.15 1 d D U P J 2
Cl2J Cl 0.5200(5) 0.9383(6) 1.1285(5) 0.123(4) Uani 0.15 1 d D U P J 2
C1M C 0.508(2) 0.8187(10) 1.0340(19) 0.129(6) Uani 0.17 1 d D U P G 4
H1M1 H 0.514212 0.797898 1.059488 0.155 Uiso 0.17 1 calc R U P G 4
H1M2 H 0.472473 0.812272 1.025897 0.155 Uiso 0.17 1 calc R U P G 4
Cl1M Cl 0.5119(4) 0.8850(4) 1.0493(3) 0.083(2) Uani 0.17 1 d D U P G 4
Cl2M Cl 0.5457(6) 0.7933(6) 0.9931(5) 0.143(5) Uani 0.17 1 d D U P G 4
C1X C 0.491(2) 0.9492(10) 1.0141(12) 0.136(7) Uani 0.18 1 d D U P K -5
H1X1 H 0.457848 0.935963 1.023025 0.163 Uiso 0.18 1 calc R U P K -5
H1X2 H 0.508837 0.921089 0.999626 0.163 Uiso 0.18 1 calc R U P K -5
Cl1X Cl 0.5256(7) 0.9683(6) 1.0597(5) 0.122(5) Uani 0.18 1 d D U P K -5
Cl2X Cl 0.4820(5) 1.0016(6) 0.9780(4) 0.122(4) Uani 0.18 1 d D U P K -5
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'
P P 0.1023 0.0942 '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
N1A C1A C2A 106.8(3) . . ?
N1A C1A C53A 122.5(3) . . ?
C2A C1A C53A 130.5(3) . . ?
C1A C2A C3A 107.7(3) . . ?
C4A C3A C2A 108.4(3) . . ?
C3A C4A N1A 106.7(3) . . ?
C3A C4A C5A 131.6(3) . . ?
N1A C4A C5A 121.6(3) . . ?
C4A C5A C19A 112.0(3) . . ?
C4A C5A C18A 108.6(3) . . ?
C19A C5A C18A 107.8(3) . . ?
C4A C5A C6A 111.1(3) . . ?
C19A C5A C6A 109.4(3) . . ?
C18A C5A C6A 107.9(3) . . ?
C7A C6A C11A 119.4(3) . . ?
C7A C6A C5A 123.3(3) . . ?
C11A C6A C5A 117.3(3) . . ?
C6A C7A C8A 120.0(3) . . ?
C9A C8A C7A 120.4(4) . . ?
C8A C9A C10A 119.0(3) . . ?
C9A C10A C11A 121.1(3) . . ?
C9A C10A O1A 116.0(3) . . ?
C11A C10A O1A 122.8(3) . . ?
C10A C11A C6A 120.1(3) . . ?
C13A C12A C17A 120.7(3) . . ?
C13A C12A P1A 118.0(3) . . ?
C17A C12A P1A 121.2(3) . . ?
C12A C13A C14A 119.4(4) . . ?
C15A C14A C13A 119.1(4) . . ?
C16A C15A C14A 121.1(3) . . ?
C15A C16A C17A 121.0(4) . . ?
C16A C17A C12A 118.7(4) . . ?
N2A C19A C20A 106.9(3) . . ?
N2A C19A C5A 122.3(3) . . ?
C20A C19A C5A 130.6(3) . . ?
C19A C20A C21A 107.5(3) . . ?
C22A C21A C20A 108.6(3) . . ?
C21A C22A N2A 106.5(3) . . ?
C21A C22A C23A 132.0(3) . . ?
N2A C22A C23A 121.5(3) . . ?
C22A C23A C31A 110.8(3) . . ?
C22A C23A C24A 110.4(3) . . ?
C31A C23A C24A 112.1(3) . . ?
C22A C23A C30A 109.0(3) . . ?
C31A C23A C30A 108.3(3) . . ?
C24A C23A C30A 106.2(3) . . ?
C29A C24A C25A 118.5(3) . . ?
C29A C24A C23A 123.0(3) . . ?
C25A C24A C23A 118.4(3) . . ?
C26A C25A C24A 119.8(3) . . ?
C25A C26A C27A 121.4(3) . . ?
C25A C26A O3A 122.5(3) . . ?
C27A C26A O3A 116.1(3) . . ?
C28A C27A C26A 118.4(4) . . ?
C27A C28A C29A 121.0(4) . . ?
C24A C29A C28A 120.9(3) . . ?
C32A C31A N3A 106.6(3) . . ?
C32A C31A C23A 130.0(3) . . ?
N3A C31A C23A 123.4(3) . . ?
C31A C32A C33A 108.3(3) . . ?
C34A C33A C32A 107.9(3) . . ?
C33A C34A N3A 106.7(3) . . ?
C33A C34A C35A 129.9(3) . . ?
N3A C34A C35A 123.0(3) . . ?
C34A C35A C49A 112.9(3) . . ?
C34A C35A C36A 109.9(3) . . ?
C49A C35A C36A 110.6(3) . . ?
C34A C35A C48A 108.0(3) . . ?
C49A C35A C48A 107.7(3) . . ?
C36A C35A C48A 107.5(3) . . ?
C37A C36A C41A 117.7(3) . . ?
C37A C36A C35A 122.8(3) . . ?
C41A C36A C35A 119.3(3) . . ?
C38A C37A C36A 121.5(4) . . ?
C39A C38A C37A 120.9(4) . . ?
C38A C39A C40A 118.5(4) . . ?
O4A C40A C39A 115.9(3) . . ?
O4A C40A C41A 122.4(3) . . ?
C39A C40A C41A 121.4(4) . . ?
C40A C41A C36A 120.0(3) . . ?
C43A C42A O4A 120.7(4) . . ?
C43A C42A C47A 122.5(4) . . ?
O4A C42A C47A 116.7(4) . . ?
C42A C43A C44A 119.2(4) . . ?
C45A C44A C43A 118.5(4) . . ?
C46A C45A C44A 122.5(3) . . ?
C46A C45A N5A 118.8(3) . . ?
C44A C45A N5A 118.6(3) . . ?
C45A C46A C47A 119.4(4) . . ?
O7A C47A C42A 120.2(4) . . ?
O7A C47A C46A 121.7(4) . . ?
C42A C47A C46A 117.8(4) . . ?
C50A C49A N4A 107.0(3) . . ?
C50A C49A C35A 130.6(3) . . ?
N4A C49A C35A 122.2(3) . . ?
C49A C50A C51A 108.1(3) . . ?
C52A C51A C50A 108.6(3) . . ?
C51A C52A N4A 106.8(3) . . ?
C51A C52A C53A 130.8(3) . . ?
N4A C52A C53A 122.4(3) . . ?
C1A C53A C52A 111.8(3) . . ?
C1A C53A C60A 108.3(3) . . ?
C52A C53A C60A 108.6(3) . . ?
C1A C53A C54A 110.1(3) . . ?
C52A C53A C54A 110.8(3) . . ?
C60A C53A C54A 107.1(3) . . ?
C55A C54A C59A 119.3(3) . . ?
C55A C54A C53A 119.8(3) . . ?
C59A C54A C53A 120.8(3) . . ?
C56A C55A C54A 119.8(4) . . ?
C57A C56A C55A 121.6(4) . . ?
C56A C57A C58A 118.7(4) . . ?
O7A C58A C59A 123.7(3) . . ?
O7A C58A C57A 115.3(3) . . ?
C59A C58A C57A 121.0(4) . . ?
C58A C59A C54A 119.5(3) . . ?
C1A N1A C4A 110.4(3) . . ?
C19A N2A C22A 110.4(3) . . ?
C31A N3A C34A 110.6(3) . . ?
C49A N4A C52A 109.6(3) . . ?
O5A N5A O6A 123.0(3) . . ?
O5A N5A C45A 119.3(3) . . ?
O6A N5A C45A 117.7(3) . . ?
C10A O1A P1A 129.7(2) . . ?
C26A O3A P1A 123.9(2) . . ?
C40A O4A C42A 118.8(3) . . ?
C47A O7A C58A 120.0(3) . . ?
O2A P1A O3A 115.26(15) . . ?
O2A P1A O1A 115.44(14) . . ?
O3A P1A O1A 102.98(15) . . ?
O2A P1A C12A 116.53(15) . . ?
O3A P1A C12A 102.27(16) . . ?
O1A P1A C12A 102.36(15) . . ?
C2B C1B N1B 106.4(4) . . ?
C2B C1B C53B 130.5(5) . . ?
N1B C1B C53B 122.9(5) . . ?
C1B C2B C3B 108.7(5) . . ?
C4B C3B C2B 108.2(4) . . ?
C3B C4B N1B 106.8(4) . . ?
C3B C4B C5B 129.6(5) . . ?
N1B C4B C5B 123.5(5) . . ?
C19B C5B C4B 109.3(5) . . ?
C19B C5B C6B 110.2(5) . . ?
C4B C5B C6B 113.0(5) . . ?
C19B C5B C18B 108.8(5) . . ?
C4B C5B C18B 108.9(5) . . ?
C6B C5B C18B 106.4(5) . . ?
C7B C6B C11B 118.7(5) . . ?
C7B C6B C5B 121.5(5) . . ?
C11B C6B C5B 119.6(5) . . ?
C6B C7B C8B 120.4(5) . . ?
C9B C8B C7B 120.6(6) . . ?
C10B C9B C8B 118.7(5) . . ?
C9B C10B C11B 122.1(5) . . ?
C9B C10B O1B 115.9(5) . . ?
C11B C10B O1B 121.7(6) . . ?
C10B C11B C6B 119.5(5) . . ?
C13B C12B C17B 118.8(4) . . ?
C13B C12B P1B 119.4(4) . . ?
C17B C12B P1B 121.8(4) . . ?
C12B C13B C14B 121.0(5) . . ?
C15B C14B C13B 120.0(5) . . ?
C14B C15B C16B 119.3(5) . . ?
C17B C16B C15B 121.0(5) . . ?
C16B C17B C12B 119.9(5) . . ?
C20B C19B N2B 106.6(5) . . ?
C20B C19B C5B 132.7(6) . . ?
N2B C19B C5B 120.3(5) . . ?
C19B C20B C21B 108.1(5) . . ?
C22B C21B C20B 108.9(5) . . ?
C21B C22B N2B 105.3(5) . . ?
C21B C22B C23B 132.2(5) . . ?
N2B C22B C23B 121.6(5) . . ?
C31B C23B C22B 112.6(5) . . ?
C31B C23B C30B 108.4(5) . . ?
C22B C23B C30B 108.5(5) . . ?
C31B C23B C24B 109.7(5) . . ?
C22B C23B C24B 110.2(5) . . ?
C30B C23B C24B 107.3(5) . . ?
C25B C24B C29B 119.8(5) . . ?
C25B C24B C23B 119.6(5) . . ?
C29B C24B C23B 120.6(6) . . ?
C26B C25B C24B 120.6(6) . . ?
C25B C26B C27B 120.2(6) . . ?
C28B C27B C26B 119.0(6) . . ?
C27B C28B C29B 121.9(5) . . ?
C27B C28B O3B 115.4(6) . . ?
C29B C28B O3B 121.8(7) . . ?
C28B C29B C24B 118.5(6) . . ?
N3B C31B C32B 106.7(5) . . ?
N3B C31B C23B 123.2(5) . . ?
C32B C31B C23B 130.1(6) . . ?
C31B C32B C33B 107.4(5) . . ?
C34B C33B C32B 108.4(5) . . ?
C33B C34B N3B 106.4(5) . . ?
C33B C34B C35B 129.8(6) . . ?
N3B C34B C35B 123.6(5) . . ?
C34B C35B C49B 110.4(5) . . ?
C34B C35B C48B 108.8(5) . . ?
C49B C35B C48B 108.4(5) . . ?
C34B C35B C36B 112.2(5) . . ?
C49B C35B C36B 108.6(5) . . ?
C48B C35B C36B 108.4(5) . . ?
C41B C36B C37B 118.4(5) . . ?
C41B C36B C35B 120.1(5) . . ?
C37B C36B C35B 121.5(5) . . ?
C36B C37B C38B 120.1(6) . . ?
C39B C38B C37B 121.5(6) . . ?
C38B C39B C40B 118.1(6) . . ?
C41B C40B O4B 121.2(6) . . ?
C41B C40B C39B 120.3(6) . . ?
O4B C40B C39B 118.3(6) . . ?
C36B C41B C40B 121.5(6) . . ?
C50B C49B N4B 107.1(4) . . ?
C50B C49B C35B 131.5(6) . . ?
N4B C49B C35B 120.7(5) . . ?
C49B C50B C51B 108.2(5) . . ?
C52B C51B C50B 107.4(5) . . ?
N4B C52B C51B 106.9(4) . . ?
N4B C52B C53B 121.8(5) . . ?
C51B C52B C53B 131.3(5) . . ?
C52B C53B C1B 111.4(5) . . ?
C52B C53B C54B 111.7(5) . . ?
C1B C53B C54B 110.3(5) . . ?
C52B C53B C60B 108.2(5) . . ?
C1B C53B C60B 108.3(5) . . ?
C54B C53B C60B 106.7(5) . . ?
C59B C54B C55B 118.5(5) . . ?
C59B C54B C53B 120.0(5) . . ?
C55B C54B C53B 121.3(5) . . ?
C56B C55B C54B 119.0(5) . . ?
C55B C56B C57B 122.2(5) . . ?
C55B C56B O7B 123.3(6) . . ?
C57B C56B O7B 114.2(6) . . ?
C58B C57B C56B 118.5(5) . . ?
C59B C58B C57B 120.3(5) . . ?
C58B C59B C54B 121.3(5) . . ?
C4B N1B C1B 109.8(5) . . ?
C22B N2B C19B 110.9(5) . . ?
C31B N3B C34B 111.0(5) . . ?
C52B N4B C49B 110.3(4) . . ?
C10B O1B P1B 129.1(7) . . ?
C28B O3B P1B 127.9(7) . . ?
O2B P1B O1B 115.4(4) . . ?
O2B P1B O3B 115.9(5) . . ?
O1B P1B O3B 102.1(4) . . ?
O2B P1B C12B 115.6(4) . . ?
O1B P1B C12B 105.4(4) . . ?
O3B P1B C12B 100.4(3) . . ?
C2B' C1B' N1B' 105.7(8) . . ?
C2B' C1B' C53' 132.2(10) . . ?
N1B' C1B' C53' 121.9(10) . . ?
C1B' C2B' C3B' 108.8(8) . . ?
C4B' C3B' C2B' 107.5(8) . . ?
C3B' C4B' N1B' 106.4(8) . . ?
C3B' C4B' C5B' 130.2(10) . . ?
N1B' C4B' C5B' 122.7(10) . . ?
C19' C5B' C4B' 109.5(10) . . ?
C19' C5B' C6B' 110.9(9) . . ?
C4B' C5B' C6B' 112.1(10) . . ?
C19' C5B' C18' 108.6(10) . . ?
C4B' C5B' C18' 109.2(10) . . ?
C6B' C5B' C18' 106.5(10) . . ?
C7B' C6B' C11' 119.1(9) . . ?
C7B' C6B' C5B' 121.9(10) . . ?
C11' C6B' C5B' 118.8(10) . . ?
C6B' C7B' C8B' 119.9(10) . . ?
C9B' C8B' C7B' 120.4(12) . . ?
C10' C9B' C8B' 118.4(10) . . ?
C9B' C10' C11' 122.2(9) . . ?
C9B' C10' O1B' 117.0(10) . . ?
C11' C10' O1B' 120.7(10) . . ?
C10' C11' C6B' 118.9(10) . . ?
C13' C12' C17' 120.0 . . ?
C13' C12' P1B' 120.3(7) . . ?
C17' C12' P1B' 119.7(7) . . ?
C12' C13' C14' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C14' C15' C16' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
C16' C17' C12' 120.0 . . ?
C20' C19' N2B' 106.5(8) . . ?
C20' C19' C5B' 131.3(11) . . ?
N2B' C19' C5B' 122.2(10) . . ?
C19' C20' C21' 108.2(8) . . ?
C22' C21' C20' 108.8(8) . . ?
C21' C22' N2B' 104.8(8) . . ?
C21' C22' C23' 133.0(10) . . ?
N2B' C22' C23' 122.3(10) . . ?
C31' C23' C22' 112.5(9) . . ?
C31' C23' C30' 108.9(9) . . ?
C22' C23' C30' 108.8(9) . . ?
C31' C23' C24' 108.4(9) . . ?
C22' C23' C24' 111.1(9) . . ?
C30' C23' C24' 107.0(9) . . ?
C25' C24' C29' 119.4(9) . . ?
C25' C24' C23' 118.8(9) . . ?
C29' C24' C23' 121.3(9) . . ?
C26' C25' C24' 121.0(9) . . ?
C25' C26' C27' 119.9(10) . . ?
C28' C27' C26' 118.8(9) . . ?
C27' C28' C29' 122.3(9) . . ?
C27' C28' O3B' 114.2(11) . . ?
C29' C28' O3B' 122.0(11) . . ?
C24' C29' C28' 118.3(9) . . ?
N3B' C31' C32' 107.0(8) . . ?
N3B' C31' C23' 121.2(9) . . ?
C32' C31' C23' 131.8(10) . . ?
C31' C32' C33' 107.6(8) . . ?
C34' C33' C32' 107.9(8) . . ?
C33' C34' N3B' 106.7(8) . . ?
C33' C34' C35' 130.7(10) . . ?
N3B' C34' C35' 122.4(9) . . ?
C34' C35' C49' 110.1(9) . . ?
C34' C35' C48' 109.1(9) . . ?
C49' C35' C48' 108.5(9) . . ?
C34' C35' C36' 112.6(9) . . ?
C49' C35' C36' 108.6(9) . . ?
C48' C35' C36' 107.9(9) . . ?
C41' C36' C37' 118.2(9) . . ?
C41' C36' C35' 120.5(9) . . ?
C37' C36' C35' 121.3(9) . . ?
C36' C37' C38' 119.4(11) . . ?
C39' C38' C37' 122.4(11) . . ?
C38' C39' C40' 118.0(10) . . ?
C39' C40' C41' 119.4(11) . . ?
C39' C40' O4B' 116.4(12) . . ?
C41' C40' O4B' 124.2(13) . . ?
C36' C41' C40' 122.3(11) . . ?
C50' C49' N4B' 106.6(8) . . ?
C50' C49' C35' 130.6(10) . . ?
N4B' C49' C35' 121.8(10) . . ?
C49' C50' C51' 108.1(8) . . ?
C52' C51' C50' 107.3(8) . . ?
N4B' C52' C51' 106.6(8) . . ?
N4B' C52' C53' 122.3(10) . . ?
C51' C52' C53' 131.0(10) . . ?
C52' C53' C1B' 111.0(10) . . ?
C52' C53' C54' 111.5(10) . . ?
C1B' C53' C54' 110.4(10) . . ?
C52' C53' C60' 108.2(10) . . ?
C1B' C53' C60' 108.7(10) . . ?
C54' C53' C60' 106.9(10) . . ?
C59' C54' C55' 118.7(9) . . ?
C59' C54' C53' 120.9(10) . . ?
C55' C54' C53' 120.4(10) . . ?
C56' C55' C54' 118.3(10) . . ?
O7B' C56' C55' 135.0(17) . . ?
O7B' C56' C57' 100.4(16) . . ?
C55' C56' C57' 123.1(11) . . ?
C58' C57' C56' 118.2(11) . . ?
C59' C58' C57' 120.4(11) . . ?
C58' C59' C54' 121.1(10) . . ?
C4B' N1B' C1B' 108.9(10) . . ?
C19' N2B' C22' 110.9(9) . . ?
C31' N3B' C34' 110.6(8) . . ?
C52' N4B' C49' 110.3(9) . . ?
C10' O1B' P1B' 132.2(11) . . ?
C28' O3B' P1B' 127.8(10) . . ?
O2B' P1B' O1B' 116.9(10) . . ?
O2B' P1B' O3B' 115.9(10) . . ?
O1B' P1B' O3B' 101.8(8) . . ?
O2B' P1B' C12' 116.3(9) . . ?
O1B' P1B' C12' 103.6(8) . . ?
O3B' P1B' C12' 100.0(7) . . ?
O4B C42B C43B 120.8(3) . . ?
O4B C42B C47B 119.2(3) . . ?
C43B C42B C47B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B N5B 120.4(4) . . ?
C43B C44B N5B 119.5(4) . . ?
C44B C45B C46B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
O7B C47B C46B 118.1(4) . . ?
O7B C47B C42B 120.9(4) . . ?
C46B C47B C42B 120.0 . . ?
O5B N5B O6B 122.4(7) . . ?
O5B N5B C44B 118.6(6) . . ?
O6B N5B C44B 118.9(7) . . ?
C42B O4B C40B 117.3(5) . . ?
C47B O7B C56B 123.1(6) . . ?
C43' C42' O4B' 119.5(11) . . ?
C43' C42' C47' 118.6(9) . . ?
O4B' C42' C47' 120.2(11) . . ?
C42' C43' C44' 119.0(9) . . ?
C43' C44' C45' 122.2(9) . . ?
C43' C44' N5B' 115.9(9) . . ?
C45' C44' N5B' 121.8(9) . . ?
C46' C45' C44' 118.1(9) . . ?
C47' C46' C45' 119.5(10) . . ?
O7B' C47' C46' 118.2(11) . . ?
O7B' C47' C42' 120.3(11) . . ?
C46' C47' C42' 121.5(9) . . ?
O5B' N5B' O6B' 120.0(13) . . ?
O5B' N5B' C44' 117.8(11) . . ?
O6B' N5B' C44' 122.1(12) . . ?
C42' O4B' C40' 120.6(19) . . ?
C56' O7B' C47' 113(2) . . ?
C43" C42" C47" 120.0 . . ?
C43" C42" O4B" 118.4(9) . . ?
C47" C42" O4B" 121.2(9) . . ?
C44" C43" C42" 120.0 . . ?
C43" C44" C45" 120.0 . . ?
C43" C44" N5B" 120.2(8) . . ?
C45" C44" N5B" 119.8(8) . . ?
C44" C45" C46" 120.0 . . ?
C45" C46" C47" 120.0 . . ?
O7B" C47" C46" 118.8(10) . . ?
O7B" C47" C42" 121.0(10) . . ?
C46" C47" C42" 120.0 . . ?
O5B" N5B" O6B" 122.1(13) . . ?
O5B" N5B" C44" 118.7(12) . . ?
O6B" N5B" C44" 118.9(11) . . ?
Cl2R C1R Cl1R 111.4(4) . . ?
Cl2S C1S Cl1S 112.3(3) . . ?
Cl1T C1T Cl2T 108.0(8) . . ?
Cl3T C1T' Cl4T 110.3(10) . . ?
Cl1U C1U Cl2U 105.5(7) . . ?
Cl1U C1U' Cl3U 118.7(9) . . ?
Cl1K C1K Cl2K 114.2(12) . . ?
Cl1H C1H Cl2H 105.3(10) . . ?
Cl2J C1J Cl1J 107.8(11) . . ?
Cl2M C1M Cl1M 121.3(13) . . ?
Cl1U Cl2M C1M 160(3) . . ?
Cl1X C1X Cl2X 111.9(12) . . ?
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
C1A N1A 1.366(4) . ?
C1A C2A 1.368(5) . ?
C1A C53A 1.507(5) . ?
C2A C3A 1.418(5) . ?
C3A C4A 1.350(5) . ?
C4A N1A 1.386(4) . ?
C4A C5A 1.509(5) . ?
C5A C19A 1.510(5) . ?
C5A C18A 1.536(5) . ?
C5A C6A 1.549(5) . ?
C6A C7A 1.369(5) . ?
C6A C11A 1.389(5) . ?
C7A C8A 1.411(5) . ?
C8A C9A 1.371(5) . ?
C9A C10A 1.377(5) . ?
C10A C11A 1.382(5) . ?
C10A O1A 1.394(4) . ?
C12A C13A 1.377(5) . ?
C12A C17A 1.388(5) . ?
C12A P1A 1.773(3) . ?
C13A C14A 1.397(5) . ?
C14A C15A 1.383(6) . ?
C15A C16A 1.343(6) . ?
C16A C17A 1.387(5) . ?
C19A N2A 1.376(4) . ?
C19A C20A 1.376(5) . ?
C20A C21A 1.418(5) . ?
C21A C22A 1.364(5) . ?
C22A N2A 1.385(4) . ?
C22A C23A 1.501(5) . ?
C23A C31A 1.523(5) . ?
C23A C24A 1.547(5) . ?
C23A C30A 1.548(5) . ?
C24A C29A 1.371(5) . ?
C24A C25A 1.402(5) . ?
C25A C26A 1.373(5) . ?
C26A C27A 1.384(5) . ?
C26A O3A 1.408(4) . ?
C27A C28A 1.370(5) . ?
C28A C29A 1.381(5) . ?
C31A C32A 1.360(5) . ?
C31A N3A 1.374(4) . ?
C32A C33A 1.417(5) . ?
C33A C34A 1.362(5) . ?
C34A N3A 1.377(4) . ?
C34A C35A 1.521(5) . ?
C35A C49A 1.528(5) . ?
C35A C36A 1.532(5) . ?
C35A C48A 1.538(5) . ?
C36A C37A 1.387(5) . ?
C36A C41A 1.396(5) . ?
C37A C38A 1.378(5) . ?
C38A C39A 1.367(6) . ?
C39A C40A 1.381(5) . ?
C40A O4A 1.370(5) . ?
C40A C41A 1.385(5) . ?
C42A C43A 1.375(6) . ?
C42A O4A 1.381(5) . ?
C42A C47A 1.382(6) . ?
C43A C44A 1.382(5) . ?
C44A C45A 1.377(5) . ?
C45A C46A 1.366(5) . ?
C45A N5A 1.454(4) . ?
C46A C47A 1.392(5) . ?
C47A O7A 1.369(5) . ?
C49A C50A 1.362(5) . ?
C49A N4A 1.372(4) . ?
C50A C51A 1.402(5) . ?
C51A C52A 1.350(5) . ?
C52A N4A 1.389(4) . ?
C52A C53A 1.522(5) . ?
C53A C60A 1.539(5) . ?
C53A C54A 1.552(5) . ?
C54A C55A 1.388(5) . ?
C54A C59A 1.397(5) . ?
C55A C56A 1.379(6) . ?
C56A C57A 1.369(6) . ?
C57A C58A 1.389(5) . ?
C58A O7A 1.377(5) . ?
C58A C59A 1.383(5) . ?
N5A O5A 1.212(4) . ?
N5A O6A 1.222(4) . ?
O1A P1A 1.587(3) . ?
O2A P1A 1.455(2) . ?
O3A P1A 1.586(3) . ?
C1B C2B 1.354(6) . ?
C1B N1B 1.397(6) . ?
C1B C53B 1.505(6) . ?
C2B C3B 1.407(6) . ?
C3B C4B 1.365(6) . ?
C4B N1B 1.374(6) . ?
C4B C5B 1.525(6) . ?
C5B C19B 1.500(6) . ?
C5B C6B 1.543(6) . ?
C5B C18B 1.557(6) . ?
C6B C7B 1.387(7) . ?
C6B C11B 1.401(6) . ?
C7B C8B 1.390(6) . ?
C8B C9B 1.386(6) . ?
C9B C10B 1.361(6) . ?
C10B C11B 1.386(6) . ?
C10B O1B 1.408(6) . ?
C12B C13B 1.381(6) . ?
C12B C17B 1.390(6) . ?
C12B P1B 1.776(5) . ?
C13B C14B 1.398(6) . ?
C14B C15B 1.361(6) . ?
C15B C16B 1.394(6) . ?
C16B C17B 1.379(6) . ?
C19B C20B 1.359(6) . ?
C19B N2B 1.383(6) . ?
C20B C21B 1.406(7) . ?
C21B C22B 1.378(7) . ?
C22B N2B 1.381(6) . ?
C22B C23B 1.511(7) . ?
C23B C31B 1.505(7) . ?
C23B C30B 1.547(7) . ?
C23B C24B 1.555(6) . ?
C24B C25B 1.386(7) . ?
C24B C29B 1.397(7) . ?
C25B C26B 1.384(7) . ?
C26B C27B 1.392(7) . ?
C27B C28B 1.369(7) . ?
C28B C29B 1.397(6) . ?
C28B O3B 1.414(8) . ?
C31B N3B 1.364(6) . ?
C31B C32B 1.374(7) . ?
C32B C33B 1.418(8) . ?
C33B C34B 1.362(7) . ?
C34B N3B 1.378(6) . ?
C34B C35B 1.506(7) . ?
C35B C49B 1.515(6) . ?
C35B C48B 1.540(7) . ?
C35B C36B 1.562(6) . ?
C36B C41B 1.369(7) . ?
C36B C37B 1.383(7) . ?
C37B C38B 1.401(8) . ?
C38B C39B 1.366(9) . ?
C39B C40B 1.393(8) . ?
C40B C41B 1.388(7) . ?
C40B O4B 1.390(9) . ?
C49B C50B 1.360(7) . ?
C49B N4B 1.372(6) . ?
C50B C51B 1.409(7) . ?
C51B C52B 1.376(7) . ?
C52B N4B 1.367(5) . ?
C52B C53B 1.504(6) . ?
C53B C54B 1.547(6) . ?
C53B C60B 1.554(6) . ?
C54B C59B 1.394(6) . ?
C54B C55B 1.401(6) . ?
C55B C56B 1.373(7) . ?
C56B C57B 1.383(7) . ?
C56B O7B 1.420(9) . ?
C57B C58B 1.380(7) . ?
C58B C59B 1.368(7) . ?
O1B P1B 1.588(4) . ?
O2B P1B 1.462(5) . ?
O3B P1B 1.589(4) . ?
C1B' C2B' 1.355(9) . ?
C1B' N1B' 1.400(9) . ?
C1B' C53' 1.506(8) . ?
C2B' C3B' 1.409(9) . ?
C3B' C4B' 1.364(8) . ?
C4B' N1B' 1.376(9) . ?
C4B' C5B' 1.523(8) . ?
C5B' C19' 1.498(8) . ?
C5B' C6B' 1.543(8) . ?
C5B' C18' 1.557(9) . ?
C6B' C7B' 1.386(9) . ?
C6B' C11' 1.400(9) . ?
C7B' C8B' 1.391(9) . ?
C8B' C9B' 1.386(9) . ?
C9B' C10' 1.362(9) . ?
C10' C11' 1.387(9) . ?
C10' O1B' 1.402(9) . ?
C12' C13' 1.3900 . ?
C12' C17' 1.3900 . ?
C12' P1B' 1.775(7) . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C15' C16' 1.3900 . ?
C16' C17' 1.3900 . ?
C19' C20' 1.361(9) . ?
C19' N2B' 1.380(9) . ?
C20' C21' 1.402(10) . ?
C21' C22' 1.382(9) . ?
C22' N2B' 1.384(9) . ?
C22' C23' 1.508(9) . ?
C23' C31' 1.507(9) . ?
C23' C30' 1.547(9) . ?
C23' C24' 1.558(8) . ?
C24' C25' 1.389(9) . ?
C24' C29' 1.395(9) . ?
C25' C26' 1.383(9) . ?
C26' C27' 1.392(9) . ?
C27' C28' 1.370(9) . ?
C28' C29' 1.398(9) . ?
C28' O3B' 1.414(10) . ?
C31' N3B' 1.364(9) . ?
C31' C32' 1.370(9) . ?
C32' C33' 1.422(10) . ?
C33' C34' 1.362(9) . ?
C34' N3B' 1.378(9) . ?
C34' C35' 1.503(9) . ?
C35' C49' 1.514(9) . ?
C35' C48' 1.540(9) . ?
C35' C36' 1.563(9) . ?
C36' C41' 1.367(10) . ?
C36' C37' 1.387(10) . ?
C37' C38' 1.398(10) . ?
C38' C39' 1.364(12) . ?
C39' C40' 1.394(12) . ?
C40' C41' 1.394(10) . ?
C40' O4B' 1.47(2) . ?
C49' C50' 1.362(9) . ?
C49' N4B' 1.371(8) . ?
C50' C51' 1.412(10) . ?
C51' C52' 1.378(9) . ?
C52' N4B' 1.366(9) . ?
C52' C53' 1.506(8) . ?
C53' C54' 1.549(9) . ?
C53' C60' 1.553(9) . ?
C54' C59' 1.394(9) . ?
C54' C55' 1.403(9) . ?
C55' C56' 1.372(10) . ?
C56' O7B' 1.23(2) . ?
C56' C57' 1.378(10) . ?
C57' C58' 1.378(10) . ?
C58' C59' 1.371(10) . ?
O1B' P1B' 1.585(8) . ?
O2B' P1B' 1.457(8) . ?
O3B' P1B' 1.591(8) . ?
C42B O4B 1.387(5) . ?
C42B C43B 1.3900 . ?
C42B C47B 1.3900 . ?
C43B C44B 1.3900 . ?
C44B C45B 1.3900 . ?
C44B N5B 1.441(6) . ?
C45B C46B 1.3900 . ?
C46B C47B 1.3900 . ?
C47B O7B 1.356(5) . ?
O5B N5B 1.204(8) . ?
O6B N5B 1.237(7) . ?
C42' C43' 1.388(8) . ?
C42' O4B' 1.389(10) . ?
C42' C47' 1.390(8) . ?
C43' C44' 1.391(8) . ?
C44' C45' 1.392(8) . ?
C44' N5B' 1.444(9) . ?
C45' C46' 1.387(8) . ?
C46' C47' 1.387(8) . ?
C47' O7B' 1.348(9) . ?
O5B' N5B' 1.213(10) . ?
O6B' N5B' 1.230(10) . ?
C42" C43" 1.3900 . ?
C42" C47" 1.3900 . ?
C42" O4B" 1.393(9) . ?
C43" C44" 1.3900 . ?
C44" C45" 1.3900 . ?
C44" N5B" 1.441(9) . ?
C45" C46" 1.3900 . ?
C46" C47" 1.3900 . ?
C47" O7B" 1.344(9) . ?
O5B" N5B" 1.212(11) . ?
O6B" N5B" 1.230(11) . ?
Cl1R C1R 1.763(5) . ?
Cl2R C1R 1.730(6) . ?
C1S Cl2S 1.735(5) . ?
C1S Cl1S 1.788(4) . ?
C1T Cl1T 1.751(8) . ?
C1T Cl2T 1.761(8) . ?
C1T' Cl3T 1.740(12) . ?
C1T' Cl4T 1.752(11) . ?
Cl1U Cl2M 1.060(14) . ?
Cl1U C1U' 1.734(10) . ?
Cl1U C1U 1.738(10) . ?
C1U Cl2U 1.770(10) . ?
C1U' Cl3U 1.737(10) . ?
C1K Cl1K 1.772(10) . ?
C1K Cl2K 1.795(10) . ?
C1H Cl1H 1.795(10) . ?
C1H Cl2H 1.811(10) . ?
C1J Cl2J 1.786(10) . ?
C1J Cl1J 1.792(10) . ?
C1M Cl2M 1.779(10) . ?
C1M Cl1M 1.799(10) . ?
C1X Cl1X 1.791(10) . ?
C1X Cl2X 1.797(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C1A C2A C3A 0.3(4) . . . . ?
C53A C1A C2A C3A 174.2(3) . . . . ?
C1A C2A C3A C4A -0.5(4) . . . . ?
C2A C3A C4A N1A 0.5(4) . . . . ?
C2A C3A C4A C5A -176.6(4) . . . . ?
C3A C4A C5A C19A -119.3(4) . . . . ?
N1A C4A C5A C19A 64.0(4) . . . . ?
C3A C4A C5A C18A -0.4(5) . . . . ?
N1A C4A C5A C18A -177.2(3) . . . . ?
C3A C4A C5A C6A 118.0(4) . . . . ?
N1A C4A C5A C6A -58.7(4) . . . . ?
C4A C5A C6A C7A -14.3(5) . . . . ?
C19A C5A C6A C7A -138.5(3) . . . . ?
C18A C5A C6A C7A 104.5(4) . . . . ?
C4A C5A C6A C11A 167.0(3) . . . . ?
C19A C5A C6A C11A 42.8(4) . . . . ?
C18A C5A C6A C11A -74.1(4) . . . . ?
C11A C6A C7A C8A -1.7(5) . . . . ?
C5A C6A C7A C8A 179.7(3) . . . . ?
C6A C7A C8A C9A 0.3(6) . . . . ?
C7A C8A C9A C10A 0.6(6) . . . . ?
C8A C9A C10A C11A -0.1(6) . . . . ?
C8A C9A C10A O1A -177.7(4) . . . . ?
C9A C10A C11A C6A -1.3(5) . . . . ?
O1A C10A C11A C6A 176.1(3) . . . . ?
C7A C6A C11A C10A 2.2(5) . . . . ?
C5A C6A C11A C10A -179.1(3) . . . . ?
C17A C12A C13A C14A -1.3(5) . . . . ?
P1A C12A C13A C14A -178.2(3) . . . . ?
C12A C13A C14A C15A -0.6(5) . . . . ?
C13A C14A C15A C16A 2.2(6) . . . . ?
C14A C15A C16A C17A -2.0(6) . . . . ?
C15A C16A C17A C12A 0.1(5) . . . . ?
C13A C12A C17A C16A 1.6(5) . . . . ?
P1A C12A C17A C16A 178.3(3) . . . . ?
C4A C5A C19A N2A -86.7(4) . . . . ?
C18A C5A C19A N2A 153.9(3) . . . . ?
C6A C5A C19A N2A 36.9(4) . . . . ?
C4A C5A C19A C20A 98.1(4) . . . . ?
C18A C5A C19A C20A -21.3(5) . . . . ?
C6A C5A C19A C20A -138.3(3) . . . . ?
N2A C19A C20A C21A -1.2(3) . . . . ?
C5A C19A C20A C21A 174.5(3) . . . . ?
C19A C20A C21A C22A -0.4(4) . . . . ?
C20A C21A C22A N2A 1.8(3) . . . . ?
C20A C21A C22A C23A -177.4(3) . . . . ?
C21A C22A C23A C31A -107.6(4) . . . . ?
N2A C22A C23A C31A 73.3(4) . . . . ?
C21A C22A C23A C24A 127.7(4) . . . . ?
N2A C22A C23A C24A -51.4(4) . . . . ?
C21A C22A C23A C30A 11.4(5) . . . . ?
N2A C22A C23A C30A -167.7(3) . . . . ?
C22A C23A C24A C29A 144.8(3) . . . . ?
C31A C23A C24A C29A 20.8(5) . . . . ?
C30A C23A C24A C29A -97.2(4) . . . . ?
C22A C23A C24A C25A -39.2(4) . . . . ?
C31A C23A C24A C25A -163.2(3) . . . . ?
C30A C23A C24A C25A 78.8(4) . . . . ?
C29A C24A C25A C26A -1.1(5) . . . . ?
C23A C24A C25A C26A -177.3(3) . . . . ?
C24A C25A C26A C27A 1.1(6) . . . . ?
C24A C25A C26A O3A 178.7(3) . . . . ?
C25A C26A C27A C28A -0.4(6) . . . . ?
O3A C26A C27A C28A -178.2(4) . . . . ?
C26A C27A C28A C29A -0.3(7) . . . . ?
C25A C24A C29A C28A 0.5(6) . . . . ?
C23A C24A C29A C28A 176.5(4) . . . . ?
C27A C28A C29A C24A 0.2(7) . . . . ?
C22A C23A C31A C32A 130.0(4) . . . . ?
C24A C23A C31A C32A -106.2(4) . . . . ?
C30A C23A C31A C32A 10.5(5) . . . . ?
C22A C23A C31A N3A -51.7(4) . . . . ?
C24A C23A C31A N3A 72.1(4) . . . . ?
C30A C23A C31A N3A -171.2(3) . . . . ?
N3A C31A C32A C33A 0.3(4) . . . . ?
C23A C31A C32A C33A 178.9(3) . . . . ?
C31A C32A C33A C34A 0.1(4) . . . . ?
C32A C33A C34A N3A -0.4(4) . . . . ?
C32A C33A C34A C35A -172.8(4) . . . . ?
C33A C34A C35A C49A -126.6(4) . . . . ?
N3A C34A C35A C49A 62.1(4) . . . . ?
C33A C34A C35A C36A 109.3(4) . . . . ?
N3A C34A C35A C36A -62.0(4) . . . . ?
C33A C34A C35A C48A -7.7(5) . . . . ?
N3A C34A C35A C48A -178.9(3) . . . . ?
C34A C35A C36A C37A -20.1(4) . . . . ?
C49A C35A C36A C37A -145.4(3) . . . . ?
C48A C35A C36A C37A 97.2(4) . . . . ?
C34A C35A C36A C41A 164.6(3) . . . . ?
C49A C35A C36A C41A 39.3(4) . . . . ?
C48A C35A C36A C41A -78.1(4) . . . . ?
C41A C36A C37A C38A 0.4(5) . . . . ?
C35A C36A C37A C38A -175.0(3) . . . . ?
C36A C37A C38A C39A -0.1(6) . . . . ?
C37A C38A C39A C40A -0.7(6) . . . . ?
C38A C39A C40A O4A -173.3(4) . . . . ?
C38A C39A C40A C41A 1.2(6) . . . . ?
O4A C40A C41A C36A 173.2(4) . . . . ?
C39A C40A C41A C36A -1.0(6) . . . . ?
C37A C36A C41A C40A 0.2(5) . . . . ?
C35A C36A C41A C40A 175.7(3) . . . . ?
O4A C42A C43A C44A 174.2(3) . . . . ?
C47A C42A C43A C44A -2.4(6) . . . . ?
C42A C43A C44A C45A 0.1(5) . . . . ?
C43A C44A C45A C46A 2.3(5) . . . . ?
C43A C44A C45A N5A -174.7(3) . . . . ?
C44A C45A C46A C47A -2.4(5) . . . . ?
N5A C45A C46A C47A 174.6(3) . . . . ?
C43A C42A C47A O7A 176.1(3) . . . . ?
O4A C42A C47A O7A -0.6(5) . . . . ?
C43A C42A C47A C46A 2.3(5) . . . . ?
O4A C42A C47A C46A -174.4(3) . . . . ?
C45A C46A C47A O7A -173.6(3) . . . . ?
C45A C46A C47A C42A 0.1(5) . . . . ?
C34A C35A C49A C50A 103.0(4) . . . . ?
C36A C35A C49A C50A -133.3(4) . . . . ?
C48A C35A C49A C50A -16.1(5) . . . . ?
C34A C35A C49A N4A -82.0(4) . . . . ?
C36A C35A C49A N4A 41.7(4) . . . . ?
C48A C35A C49A N4A 158.9(3) . . . . ?
N4A C49A C50A C51A -0.2(4) . . . . ?
C35A C49A C50A C51A 175.3(3) . . . . ?
C49A C50A C51A C52A -1.1(4) . . . . ?
C50A C51A C52A N4A 1.9(4) . . . . ?
C50A C51A C52A C53A 179.0(3) . . . . ?
N1A C1A C53A C52A -56.6(4) . . . . ?
C2A C1A C53A C52A 130.4(4) . . . . ?
N1A C1A C53A C60A -176.1(3) . . . . ?
C2A C1A C53A C60A 10.9(5) . . . . ?
N1A C1A C53A C54A 67.1(4) . . . . ?
C2A C1A C53A C54A -105.9(4) . . . . ?
C51A C52A C53A C1A -106.1(4) . . . . ?
N4A C52A C53A C1A 70.5(4) . . . . ?
C51A C52A C53A C60A 13.2(5) . . . . ?
N4A C52A C53A C60A -170.1(3) . . . . ?
C51A C52A C53A C54A 130.6(4) . . . . ?
N4A C52A C53A C54A -52.7(4) . . . . ?
C1A C53A C54A C55A 28.6(5) . . . . ?
C52A C53A C54A C55A 152.8(3) . . . . ?
C60A C53A C54A C55A -88.9(4) . . . . ?
C1A C53A C54A C59A -154.9(3) . . . . ?
C52A C53A C54A C59A -30.7(4) . . . . ?
C60A C53A C54A C59A 87.5(4) . . . . ?
C59A C54A C55A C56A 0.2(6) . . . . ?
C53A C54A C55A C56A 176.7(4) . . . . ?
C54A C55A C56A C57A 1.2(6) . . . . ?
C55A C56A C57A C58A -1.8(6) . . . . ?
C56A C57A C58A O7A 179.8(4) . . . . ?
C56A C57A C58A C59A 1.0(6) . . . . ?
O7A C58A C59A C54A -178.3(4) . . . . ?
C57A C58A C59A C54A 0.3(6) . . . . ?
C55A C54A C59A C58A -0.9(5) . . . . ?
C53A C54A C59A C58A -177.4(3) . . . . ?
C2A C1A N1A C4A 0.0(4) . . . . ?
C53A C1A N1A C4A -174.4(3) . . . . ?
C3A C4A N1A C1A -0.3(4) . . . . ?
C5A C4A N1A C1A 177.1(3) . . . . ?
C20A C19A N2A C22A 2.5(3) . . . . ?
C5A C19A N2A C22A -173.7(3) . . . . ?
C21A C22A N2A C19A -2.7(3) . . . . ?
C23A C22A N2A C19A 176.6(3) . . . . ?
C32A C31A N3A C34A -0.6(4) . . . . ?
C23A C31A N3A C34A -179.3(3) . . . . ?
C33A C34A N3A C31A 0.6(4) . . . . ?
C35A C34A N3A C31A 173.6(3) . . . . ?
C50A C49A N4A C52A 1.4(4) . . . . ?
C35A C49A N4A C52A -174.6(3) . . . . ?
C51A C52A N4A C49A -2.1(4) . . . . ?
C53A C52A N4A C49A -179.5(3) . . . . ?
C46A C45A N5A O5A 179.9(3) . . . . ?
C44A C45A N5A O5A -3.0(5) . . . . ?
C46A C45A N5A O6A -0.4(5) . . . . ?
C44A C45A N5A O6A 176.7(3) . . . . ?
C9A C10A O1A P1A -173.5(3) . . . . ?
C11A C10A O1A P1A 9.0(5) . . . . ?
C25A C26A O3A P1A 49.6(5) . . . . ?
C27A C26A O3A P1A -132.7(3) . . . . ?
C39A C40A O4A C42A -161.6(4) . . . . ?
C41A C40A O4A C42A 24.0(6) . . . . ?
C43A C42A O4A C40A 63.1(5) . . . . ?
C47A C42A O4A C40A -120.2(4) . . . . ?
C42A C47A O7A C58A 105.9(4) . . . . ?
C46A C47A O7A C58A -80.6(5) . . . . ?
C59A C58A O7A C47A -12.4(6) . . . . ?
C57A C58A O7A C47A 168.9(4) . . . . ?
C26A O3A P1A O2A -67.8(3) . . . . ?
C26A O3A P1A O1A 58.8(3) . . . . ?
C26A O3A P1A C12A 164.7(3) . . . . ?
C10A O1A P1A O2A 12.4(4) . . . . ?
C10A O1A P1A O3A -114.1(3) . . . . ?
C10A O1A P1A C12A 140.0(3) . . . . ?
C13A C12A P1A O2A 80.3(3) . . . . ?
C17A C12A P1A O2A -96.6(3) . . . . ?
C13A C12A P1A O3A -153.1(3) . . . . ?
C17A C12A P1A O3A 30.0(3) . . . . ?
C13A C12A P1A O1A -46.7(3) . . . . ?
C17A C12A P1A O1A 136.5(3) . . . . ?
N1B C1B C2B C3B -0.9(13) . . . . ?
C53B C1B C2B C3B -177.0(10) . . . . ?
C1B C2B C3B C4B -0.2(11) . . . . ?
C2B C3B C4B N1B 1.3(14) . . . . ?
C2B C3B C4B C5B -175.1(10) . . . . ?
C3B C4B C5B C19B 84.7(13) . . . . ?
N1B C4B C5B C19B -91.2(13) . . . . ?
C3B C4B C5B C6B -152.2(12) . . . . ?
N1B C4B C5B C6B 31.9(15) . . . . ?
C3B C4B C5B C18B -34.2(14) . . . . ?
N1B C4B C5B C18B 149.9(13) . . . . ?
C19B C5B C6B C7B 162.1(17) . . . . ?
C4B C5B C6B C7B 39.5(19) . . . . ?
C18B C5B C6B C7B -80.0(18) . . . . ?
C19B C5B C6B C11B -21.6(14) . . . . ?
C4B C5B C6B C11B -144.2(13) . . . . ?
C18B C5B C6B C11B 96.3(14) . . . . ?
C11B C6B C7B C8B 1(3) . . . . ?
C5B C6B C7B C8B 177.7(18) . . . . ?
C6B C7B C8B C9B -3(4) . . . . ?
C7B C8B C9B C10B 2(4) . . . . ?
C8B C9B C10B C11B 0(4) . . . . ?
C8B C9B C10B O1B 173(2) . . . . ?
C9B C10B C11B C6B -1(3) . . . . ?
O1B C10B C11B C6B -173.8(18) . . . . ?
C7B C6B C11B C10B 1(3) . . . . ?
C5B C6B C11B C10B -175.6(16) . . . . ?
C17B C12B C13B C14B 0.6(10) . . . . ?
P1B C12B C13B C14B 178.3(6) . . . . ?
C12B C13B C14B C15B -2.6(10) . . . . ?
C13B C14B C15B C16B 3.1(10) . . . . ?
C14B C15B C16B C17B -1.6(10) . . . . ?
C15B C16B C17B C12B -0.4(10) . . . . ?
C13B C12B C17B C16B 0.9(9) . . . . ?
P1B C12B C17B C16B -176.7(5) . . . . ?
C4B C5B C19B C20B -120.7(15) . . . . ?
C6B C5B C19B C20B 114.5(15) . . . . ?
C18B C5B C19B C20B -1.8(16) . . . . ?
C4B C5B C19B N2B 67.5(15) . . . . ?
C6B C5B C19B N2B -57.2(16) . . . . ?
C18B C5B C19B N2B -173.6(15) . . . . ?
N2B C19B C20B C21B 0.5(18) . . . . ?
C5B C19B C20B C21B -172.1(13) . . . . ?
C19B C20B C21B C22B -2.4(17) . . . . ?
C20B C21B C22B N2B 3.3(18) . . . . ?
C20B C21B C22B C23B 172.5(12) . . . . ?
C21B C22B C23B C31B 133.7(13) . . . . ?
N2B C22B C23B C31B -58.5(14) . . . . ?
C21B C22B C23B C30B 13.7(15) . . . . ?
N2B C22B C23B C30B -178.5(14) . . . . ?
C21B C22B C23B C24B -103.5(14) . . . . ?
N2B C22B C23B C24B 64.3(15) . . . . ?
C31B C23B C24B C25B -37.3(12) . . . . ?
C22B C23B C24B C25B -161.8(10) . . . . ?
C30B C23B C24B C25B 80.3(11) . . . . ?
C31B C23B C24B C29B 145.0(12) . . . . ?
C22B C23B C24B C29B 20.5(14) . . . . ?
C30B C23B C24B C29B -97.5(13) . . . . ?
C29B C24B C25B C26B 0.9(18) . . . . ?
C23B C24B C25B C26B -176.8(9) . . . . ?
C24B C25B C26B C27B -0.4(15) . . . . ?
C25B C26B C27B C28B 0.0(17) . . . . ?
C26B C27B C28B C29B 0(2) . . . . ?
C26B C27B C28B O3B 169.5(13) . . . . ?
C27B C28B C29B C24B 1(2) . . . . ?
O3B C28B C29B C24B -168.3(16) . . . . ?
C25B C24B C29B C28B -1(2) . . . . ?
C23B C24B C29B C28B 176.8(13) . . . . ?
C22B C23B C31B N3B 74.2(11) . . . . ?
C30B C23B C31B N3B -165.8(11) . . . . ?
C24B C23B C31B N3B -48.9(12) . . . . ?
C22B C23B C31B C32B -108.5(11) . . . . ?
C30B C23B C31B C32B 11.5(12) . . . . ?
C24B C23B C31B C32B 128.4(10) . . . . ?
N3B C31B C32B C33B 3.0(12) . . . . ?
C23B C31B C32B C33B -174.7(9) . . . . ?
C31B C32B C33B C34B -1.7(12) . . . . ?
C32B C33B C34B N3B -0.2(13) . . . . ?
C32B C33B C34B C35B -175.1(10) . . . . ?
C33B C34B C35B C49B 93.9(13) . . . . ?
N3B C34B C35B C49B -80.2(12) . . . . ?
C33B C34B C35B C48B -24.9(14) . . . . ?
N3B C34B C35B C48B 161.0(12) . . . . ?
C33B C34B C35B C36B -144.8(12) . . . . ?
N3B C34B C35B C36B 41.1(13) . . . . ?
C34B C35B C36B C41B -148.8(8) . . . . ?
C49B C35B C36B C41B -26.5(9) . . . . ?
C48B C35B C36B C41B 91.1(9) . . . . ?
C34B C35B C36B C37B 32.7(9) . . . . ?
C49B C35B C36B C37B 155.0(8) . . . . ?
C48B C35B C36B C37B -87.4(9) . . . . ?
C41B C36B C37B C38B 2.8(12) . . . . ?
C35B C36B C37B C38B -178.7(7) . . . . ?
C36B C37B C38B C39B -0.4(12) . . . . ?
C37B C38B C39B C40B -0.2(10) . . . . ?
C38B C39B C40B C41B -1.4(10) . . . . ?
C38B C39B C40B O4B 173.1(6) . . . . ?
C37B C36B C41B C40B -4.5(12) . . . . ?
C35B C36B C41B C40B 177.0(7) . . . . ?
O4B C40B C41B C36B -170.4(7) . . . . ?
C39B C40B C41B C36B 3.9(11) . . . . ?
C34B C35B C49B C50B -117.1(12) . . . . ?
C48B C35B C49B C50B 2.0(14) . . . . ?
C36B C35B C49B C50B 119.5(12) . . . . ?
C34B C35B C49B N4B 74.2(16) . . . . ?
C48B C35B C49B N4B -166.7(15) . . . . ?
C36B C35B C49B N4B -49.1(16) . . . . ?
N4B C49B C50B C51B -1.4(16) . . . . ?
C35B C49B C50B C51B -171.2(11) . . . . ?
C49B C50B C51B C52B 0.1(13) . . . . ?
C50B C51B C52B N4B 1.2(17) . . . . ?
C50B C51B C52B C53B 179.5(10) . . . . ?
N4B C52B C53B C1B -57.8(16) . . . . ?
C51B C52B C53B C1B 124.2(13) . . . . ?
N4B C52B C53B C54B 66.0(16) . . . . ?
C51B C52B C53B C54B -111.9(13) . . . . ?
N4B C52B C53B C60B -176.8(16) . . . . ?
C51B C52B C53B C60B 5.2(14) . . . . ?
C2B C1B C53B C52B -101.8(12) . . . . ?
N1B C1B C53B C52B 82.7(12) . . . . ?
C2B C1B C53B C54B 133.6(11) . . . . ?
N1B C1B C53B C54B -41.9(13) . . . . ?
C2B C1B C53B C60B 17.1(13) . . . . ?
N1B C1B C53B C60B -158.4(12) . . . . ?
C52B C53B C54B C59B -156.9(8) . . . . ?
C1B C53B C54B C59B -32.4(9) . . . . ?
C60B C53B C54B C59B 85.1(9) . . . . ?
C52B C53B C54B C55B 28.1(9) . . . . ?
C1B C53B C54B C55B 152.6(8) . . . . ?
C60B C53B C54B C55B -89.9(8) . . . . ?
C59B C54B C55B C56B 1.7(11) . . . . ?
C53B C54B C55B C56B 176.7(6) . . . . ?
C54B C55B C56B C57B 1.3(10) . . . . ?
C54B C55B C56B O7B -172.1(7) . . . . ?
C55B C56B C57B C58B -1.9(10) . . . . ?
O7B C56B C57B C58B 172.1(7) . . . . ?
C56B C57B C58B C59B -0.6(11) . . . . ?
C57B C58B C59B C54B 3.6(13) . . . . ?
C55B C54B C59B C58B -4.1(12) . . . . ?
C53B C54B C59B C58B -179.2(8) . . . . ?
C3B C4B N1B C1B -1.9(16) . . . . ?
C5B C4B N1B C1B 174.8(10) . . . . ?
C2B C1B N1B C4B 1.8(16) . . . . ?
C53B C1B N1B C4B 178.2(10) . . . . ?
C21B C22B N2B C19B -3(2) . . . . ?
C23B C22B N2B C19B -173.7(12) . . . . ?
C20B C19B N2B C22B 2(2) . . . . ?
C5B C19B N2B C22B 175.3(12) . . . . ?
C32B C31B N3B C34B -3.3(14) . . . . ?
C23B C31B N3B C34B 174.6(10) . . . . ?
C33B C34B N3B C31B 2.2(15) . . . . ?
C35B C34B N3B C31B 177.5(10) . . . . ?
C51B C52B N4B C49B -2(2) . . . . ?
C53B C52B N4B C49B 179.4(13) . . . . ?
C50B C49B N4B C52B 2(2) . . . . ?
C35B C49B N4B C52B 173.4(13) . . . . ?
C9B C10B O1B P1B 152.1(16) . . . . ?
C11B C10B O1B P1B -35(3) . . . . ?
C27B C28B O3B P1B 150.2(10) . . . . ?
C29B C28B O3B P1B -40(2) . . . . ?
C10B O1B P1B O2B -5.5(15) . . . . ?
C10B O1B P1B O3B 121.2(14) . . . . ?
C10B O1B P1B C12B -134.3(14) . . . . ?
C28B O3B P1B O2B 68.6(12) . . . . ?
C28B O3B P1B O1B -57.7(12) . . . . ?
C28B O3B P1B C12B -166.1(11) . . . . ?
C13B C12B P1B O2B 13.6(8) . . . . ?
C17B C12B P1B O2B -168.8(7) . . . . ?
C13B C12B P1B O1B 142.3(6) . . . . ?
C17B C12B P1B O1B -40.1(7) . . . . ?
C13B C12B P1B O3B -111.9(6) . . . . ?
C17B C12B P1B O3B 65.7(7) . . . . ?
N1B' C1B' C2B' C3B' 6(3) . . . . ?
C53' C1B' C2B' C3B' -179(3) . . . . ?
C1B' C2B' C3B' C4B' 4(3) . . . . ?
C2B' C3B' C4B' N1B' -13(3) . . . . ?
C2B' C3B' C4B' C5B' 177(3) . . . . ?
C3B' C4B' C5B' C19' 93(3) . . . . ?
N1B' C4B' C5B' C19' -76(3) . . . . ?
C3B' C4B' C5B' C6B' -144(3) . . . . ?
N1B' C4B' C5B' C6B' 48(3) . . . . ?
C3B' C4B' C5B' C18' -26(3) . . . . ?
N1B' C4B' C5B' C18' 166(3) . . . . ?
C19' C5B' C6B' C7B' 161(4) . . . . ?
C4B' C5B' C6B' C7B' 38(4) . . . . ?
C18' C5B' C6B' C7B' -81(4) . . . . ?
C19' C5B' C6B' C11' -24(3) . . . . ?
C4B' C5B' C6B' C11' -146(3) . . . . ?
C18' C5B' C6B' C11' 94(3) . . . . ?
C11' C6B' C7B' C8B' -4(7) . . . . ?
C5B' C6B' C7B' C8B' 172(4) . . . . ?
C6B' C7B' C8B' C9B' 11(8) . . . . ?
C7B' C8B' C9B' C10' -11(9) . . . . ?
C8B' C9B' C10' C11' 2(9) . . . . ?
C8B' C9B' C10' O1B' -173(5) . . . . ?
C9B' C10' C11' C6B' 5(8) . . . . ?
O1B' C10' C11' C6B' -180(5) . . . . ?
C7B' C6B' C11' C10' -5(6) . . . . ?
C5B' C6B' C11' C10' 180(4) . . . . ?
C17' C12' C13' C14' 0.0 . . . . ?
P1B' C12' C13' C14' 178.9(16) . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' C12' 0.0 . . . . ?
C13' C12' C17' C16' 0.0 . . . . ?
P1B' C12' C17' C16' -178.9(16) . . . . ?
C4B' C5B' C19' C20' -122(3) . . . . ?
C6B' C5B' C19' C20' 114(3) . . . . ?
C18' C5B' C19' C20' -3(3) . . . . ?
C4B' C5B' C19' N2B' 59(3) . . . . ?
C6B' C5B' C19' N2B' -65(3) . . . . ?
C18' C5B' C19' N2B' 178(3) . . . . ?
N2B' C19' C20' C21' 1(4) . . . . ?
C5B' C19' C20' C21' -178(3) . . . . ?
C19' C20' C21' C22' 5(4) . . . . ?
C20' C21' C22' N2B' -8(4) . . . . ?
C20' C21' C22' C23' 170(3) . . . . ?
C21' C22' C23' C31' 130(3) . . . . ?
N2B' C22' C23' C31' -52(3) . . . . ?
C21' C22' C23' C30' 9(4) . . . . ?
N2B' C22' C23' C30' -173(3) . . . . ?
C21' C22' C23' C24' -109(3) . . . . ?
N2B' C22' C23' C24' 70(3) . . . . ?
C31' C23' C24' C25' -39(2) . . . . ?
C22' C23' C24' C25' -163(2) . . . . ?
C30' C23' C24' C25' 78(2) . . . . ?
C31' C23' C24' C29' 149(3) . . . . ?
C22' C23' C24' C29' 25(3) . . . . ?
C30' C23' C24' C29' -93(3) . . . . ?
C29' C24' C25' C26' -5(4) . . . . ?
C23' C24' C25' C26' -177(2) . . . . ?
C24' C25' C26' C27' 2(4) . . . . ?
C25' C26' C27' C28' 2(4) . . . . ?
C26' C27' C28' C29' -2(5) . . . . ?
C26' C27' C28' O3B' -168(3) . . . . ?
C25' C24' C29' C28' 6(5) . . . . ?
C23' C24' C29' C28' 177(3) . . . . ?
C27' C28' C29' C24' -2(5) . . . . ?
O3B' C28' C29' C24' 163(4) . . . . ?
C22' C23' C31' N3B' 75(2) . . . . ?
C30' C23' C31' N3B' -164(2) . . . . ?
C24' C23' C31' N3B' -48(2) . . . . ?
C22' C23' C31' C32' -108(2) . . . . ?
C30' C23' C31' C32' 12(2) . . . . ?
C24' C23' C31' C32' 129(2) . . . . ?
N3B' C31' C32' C33' 2(2) . . . . ?
C23' C31' C32' C33' -174.7(18) . . . . ?
C31' C32' C33' C34' 1(2) . . . . ?
C32' C33' C34' N3B' -4(3) . . . . ?
C32' C33' C34' C35' -179(2) . . . . ?
C33' C34' C35' C49' 93(3) . . . . ?
N3B' C34' C35' C49' -82(2) . . . . ?
C33' C34' C35' C48' -26(3) . . . . ?
N3B' C34' C35' C48' 159(2) . . . . ?
C33' C34' C35' C36' -146(2) . . . . ?
N3B' C34' C35' C36' 40(3) . . . . ?
C34' C35' C36' C41' -149(2) . . . . ?
C49' C35' C36' C41' -27(2) . . . . ?
C48' C35' C36' C41' 91(2) . . . . ?
C34' C35' C36' C37' 33(2) . . . . ?
C49' C35' C36' C37' 155.1(19) . . . . ?
C48' C35' C36' C37' -88(2) . . . . ?
C41' C36' C37' C38' 4(3) . . . . ?
C35' C36' C37' C38' -178.2(18) . . . . ?
C36' C37' C38' C39' -1(3) . . . . ?
C37' C38' C39' C40' -3(3) . . . . ?
C38' C39' C40' C41' 5(3) . . . . ?
C38' C39' C40' O4B' -172.4(19) . . . . ?
C37' C36' C41' C40' -2(3) . . . . ?
C35' C36' C41' C40' -179.9(18) . . . . ?
C39' C40' C41' C36' -3(3) . . . . ?
O4B' C40' C41' C36' 174(2) . . . . ?
C34' C35' C49' C50' -97(3) . . . . ?
C48' C35' C49' C50' 22(3) . . . . ?
C36' C35' C49' C50' 139(3) . . . . ?
C34' C35' C49' N4B' 70(4) . . . . ?
C48' C35' C49' N4B' -171(4) . . . . ?
C36' C35' C49' N4B' -54(4) . . . . ?
N4B' C49' C50' C51' 8(4) . . . . ?
C35' C49' C50' C51' 176(3) . . . . ?
C49' C50' C51' C52' -3(3) . . . . ?
C50' C51' C52' N4B' -4(4) . . . . ?
C50' C51' C52' C53' 180(3) . . . . ?
N4B' C52' C53' C1B' -62(4) . . . . ?
C51' C52' C53' C1B' 114(3) . . . . ?
N4B' C52' C53' C54' 61(4) . . . . ?
C51' C52' C53' C54' -123(3) . . . . ?
N4B' C52' C53' C60' 178(4) . . . . ?
C51' C52' C53' C60' -6(4) . . . . ?
C2B' C1B' C53' C52' -109(3) . . . . ?
N1B' C1B' C53' C52' 66(3) . . . . ?
C2B' C1B' C53' C54' 127(3) . . . . ?
N1B' C1B' C53' C54' -59(3) . . . . ?
C2B' C1B' C53' C60' 10(3) . . . . ?
N1B' C1B' C53' C60' -175(3) . . . . ?
C52' C53' C54' C59' -153(2) . . . . ?
C1B' C53' C54' C59' -29(3) . . . . ?
C60' C53' C54' C59' 89(2) . . . . ?
C52' C53' C54' C55' 27(2) . . . . ?
C1B' C53' C54' C55' 150(2) . . . . ?
C60' C53' C54' C55' -92(2) . . . . ?
C59' C54' C55' C56' -4(3) . . . . ?
C53' C54' C55' C56' 176.4(19) . . . . ?
C54' C55' C56' O7B' 165(3) . . . . ?
C54' C55' C56' C57' 1(3) . . . . ?
O7B' C56' C57' C58' -168(2) . . . . ?
C55' C56' C57' C58' 0(3) . . . . ?
C56' C57' C58' C59' 1(3) . . . . ?
C57' C58' C59' C54' -4(4) . . . . ?
C55' C54' C59' C58' 5(4) . . . . ?
C53' C54' C59' C58' -175(2) . . . . ?
C3B' C4B' N1B' C1B' 17(4) . . . . ?
C5B' C4B' N1B' C1B' -172(2) . . . . ?
C2B' C1B' N1B' C4B' -14(4) . . . . ?
C53' C1B' N1B' C4B' 170(2) . . . . ?
C20' C19' N2B' C22' -7(4) . . . . ?
C5B' C19' N2B' C22' 172(2) . . . . ?
C21' C22' N2B' C19' 9(4) . . . . ?
C23' C22' N2B' C19' -170(3) . . . . ?
C32' C31' N3B' C34' -4(3) . . . . ?
C23' C31' N3B' C34' 173(2) . . . . ?
C33' C34' N3B' C31' 5(3) . . . . ?
C35' C34' N3B' C31' -179(2) . . . . ?
C51' C52' N4B' C49' 9(5) . . . . ?
C53' C52' N4B' C49' -174(3) . . . . ?
C50' C49' N4B' C52' -11(5) . . . . ?
C35' C49' N4B' C52' 180(3) . . . . ?
C9B' C10' O1B' P1B' 172(4) . . . . ?
C11' C10' O1B' P1B' -3(7) . . . . ?
C27' C28' O3B' P1B' 173(2) . . . . ?
C29' C28' O3B' P1B' 7(5) . . . . ?
C10' O1B' P1B' O2B' -21(4) . . . . ?
C10' O1B' P1B' O3B' 106(4) . . . . ?
C10' O1B' P1B' C12' -150(4) . . . . ?
C28' O3B' P1B' O2B' 26(3) . . . . ?
C28' O3B' P1B' O1B' -102(3) . . . . ?
C28' O3B' P1B' C12' 152(3) . . . . ?
C13' C12' P1B' O2B' -20.6(17) . . . . ?
C17' C12' P1B' O2B' 158.3(15) . . . . ?
C13' C12' P1B' O1B' 109.0(14) . . . . ?
C17' C12' P1B' O1B' -72.1(14) . . . . ?
C13' C12' P1B' O3B' -146.2(13) . . . . ?
C17' C12' P1B' O3B' 32.7(14) . . . . ?
O4B C42B C43B C44B -177.4(6) . . . . ?
C47B C42B C43B C44B 0.0 . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C42B C43B C44B N5B 177.4(10) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
N5B C44B C45B C46B -177.4(11) . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B O7B 168.7(6) . . . . ?
C45B C46B C47B C42B 0.0 . . . . ?
O4B C42B C47B O7B 9.0(7) . . . . ?
C43B C42B C47B O7B -168.4(6) . . . . ?
O4B C42B C47B C46B 177.4(6) . . . . ?
C43B C42B C47B C46B 0.0 . . . . ?
C45B C44B N5B O5B 168.7(12) . . . . ?
C43B C44B N5B O5B -8.8(18) . . . . ?
C45B C44B N5B O6B -7.9(17) . . . . ?
C43B C44B N5B O6B 174.7(11) . . . . ?
C43B C42B O4B C40B -44.2(7) . . . . ?
C47B C42B O4B C40B 138.4(5) . . . . ?
C41B C40B O4B C42B -51.5(9) . . . . ?
C39B C40B O4B C42B 134.0(6) . . . . ?
C46B C47B O7B C56B 117.3(6) . . . . ?
C42B C47B O7B C56B -74.1(8) . . . . ?
C55B C56B O7B C47B -17.5(10) . . . . ?
C57B C56B O7B C47B 168.5(6) . . . . ?
O4B' C42' C43' C44' -166(3) . . . . ?
C47' C42' C43' C44' -1(3) . . . . ?
C42' C43' C44' C45' -4(3) . . . . ?
C42' C43' C44' N5B' 178(3) . . . . ?
C43' C44' C45' C46' 1(3) . . . . ?
N5B' C44' C45' C46' 179(3) . . . . ?
C44' C45' C46' C47' 7(3) . . . . ?
C45' C46' C47' O7B' 167(2) . . . . ?
C45' C46' C47' C42' -12(4) . . . . ?
C43' C42' C47' O7B' -171(3) . . . . ?
O4B' C42' C47' O7B' -5(4) . . . . ?
C43' C42' C47' C46' 9(4) . . . . ?
O4B' C42' C47' C46' 174(3) . . . . ?
C43' C44' N5B' O5B' 2(5) . . . . ?
C45' C44' N5B' O5B' -176(4) . . . . ?
C43' C44' N5B' O6B' 177(3) . . . . ?
C45' C44' N5B' O6B' -1(5) . . . . ?
C43' C42' O4B' C40' -79(3) . . . . ?
C47' C42' O4B' C40' 116(3) . . . . ?
C39' C40' O4B' C42' 162.0(17) . . . . ?
C41' C40' O4B' C42' -15(3) . . . . ?
C55' C56' O7B' C47' 27(3) . . . . ?
C57' C56' O7B' C47' -166.6(16) . . . . ?
C46' C47' O7B' C56' 75(3) . . . . ?
C42' C47' O7B' C56' -106(3) . . . . ?
C47" C42" C43" C44" 0.0 . . . . ?
O4B" C42" C43" C44" 173(2) . . . . ?
C42" C43" C44" C45" 0.0 . . . . ?
C42" C43" C44" N5B" 180(3) . . . . ?
C43" C44" C45" C46" 0.0 . . . . ?
N5B" C44" C45" C46" -180(3) . . . . ?
C44" C45" C46" C47" 0.0 . . . . ?
C45" C46" C47" O7B" 175(3) . . . . ?
C45" C46" C47" C42" 0.0 . . . . ?
C43" C42" C47" O7B" -175(3) . . . . ?
O4B" C42" C47" O7B" 12(3) . . . . ?
C43" C42" C47" C46" 0.0 . . . . ?
O4B" C42" C47" C46" -173(3) . . . . ?
C43" C44" N5B" O5B" -177(3) . . . . ?
C45" C44" N5B" O5B" 3(4) . . . . ?
C43" C44" N5B" O6B" -3(4) . . . . ?
C45" C44" N5B" O6B" 177(2) . . . . ?
Cl1M C1M Cl2M Cl1U -62(10) . . . . ?
