#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:15:02 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178891 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/20/4112060.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_4112060
loop_
_publ_author_name
'Simin Liu'
'Christian Ruspic'
'Pritam Mukhopadhyay'
'Sriparna Chakrabarti'
'Peter Y. Zavalij'
'Lyle Isaacs'
_publ_section_title
;
 The Cucurbit[n]uril Family: Prime Components for Self-Sorting Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15959
_journal_page_last               15967
_journal_paper_doi               10.1021/ja055013x
_journal_volume                  127
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety
'(C48 H48 N32 O16)2, (C16 H33 N2)2, (I3.33 Cl0.67), 34.63(H2O)'
_chemical_formula_sum            'C128 H231.26 Cl0.67 I3.33 N68 O66.3'
_chemical_formula_weight         4235.48
_chemical_name_common            (CB8)2*(ADMHM)2*(I,Cl)4*34H2O
_chemical_name_systematic
;
(CB8)2*(ADMHM)2*(I,Cl)4*34H2O
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.478(3)
_cell_length_b                   25.873(3)
_cell_length_c                   26.538(3)
_cell_measurement_reflns_used    6903
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.2
_cell_volume                     17494(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Platon (Spek, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker SmartApex'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      NFRAMES=906,906,667,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0384572
_diffrn_orient_matrix_UB_12      -0.0067283
_diffrn_orient_matrix_UB_13      -0.0037065
_diffrn_orient_matrix_UB_21      0.0010667
_diffrn_orient_matrix_UB_22      -0.0143557
_diffrn_orient_matrix_UB_23      0.0349707
_diffrn_orient_matrix_UB_31      -0.0077753
_diffrn_orient_matrix_UB_32      -0.0352482
_diffrn_orient_matrix_UB_33      -0.0135352
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            101765
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.10
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.07
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             8785
_exptl_crystal_id                'Lyle CB8-ADMHM crystal#4 flat'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2430
_refine_ls_number_reflns         29754
_refine_ls_number_restraints     1633
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.08P)²+22.P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.835
_reflns_number_gt                16693
_reflns_number_total             29754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055013xsi20050725_042729.cif
_cod_data_source_block           0518
_cod_original_cell_volume        17494(3)
_cod_database_code               4112060
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_total_frames-ccd 2529
_diffrn_measurement_frame_width-ccd 0.2
_diffrn_detector_distance-ccd    5.156
_diffrn_measurement_frame_time-ccd 20
_diffrn_measurement_total_time-ccd 16.51
_diffrn_measurement_frame_size-ccd 512
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.50651(3) 0.99893(3) 0.24656(3) 0.02533(19) Uani 1 1 d .
I2 I 0.00132(3) 0.25366(4) 0.74620(3) 0.0311(2) Uani 1 1 d .
I3 I 0.47638(4) 0.82866(4) 0.78590(4) 0.0446(3) Uani 1 1 d .
I4 I 0.50390(7) 1.14951(8) 0.76195(7) 0.0370(7) Uani 0.263(4) 1 d P
Cl4 Cl 0.50390(7) 1.14951(8) 0.76195(7) 0.0370(7) Uani 0.668(6) 1 d P
I5 I 0.5213(5) 1.0716(6) 0.7918(5) 0.038(5) Uani 0.069(3) 1 d PU
O35W O 0.5107(5) 1.0243(6) 0.7921(5) 0.097(5) Uani 0.931(3) 1 d P
N10A N 0.8721(3) 0.8428(4) 0.7898(4) 0.020(2) Uani 1 1 d U
C11A C 0.9083(4) 0.8850(5) 0.7954(4) 0.024(3) Uani 1 1 d U
H11A H 0.9275 0.8923 0.7633 0.029 Uiso 1 1 calc R
N12A N 0.8846(3) 0.9328(4) 0.8169(3) 0.019(2) Uani 1 1 d U
C13A C 0.8802(4) 0.8055(5) 0.8240(4) 0.022(3) Uani 1 1 d U
O13A O 0.8559(3) 0.7647(3) 0.8264(3) 0.028(2) Uani 1 1 d U
C14A C 0.9108(4) 0.9478(5) 0.8593(4) 0.021(3) Uani 1 1 d U
O14A O 0.9037(3) 0.9882(3) 0.8825(3) 0.026(2) Uani 1 1 d U
N15A N 0.9195(3) 0.8196(4) 0.8546(3) 0.018(2) Uani 1 1 d U
C16A C 0.9455(4) 0.8655(5) 0.8369(4) 0.018(3) Uani 1 1 d U
H12A H 0.9815 0.8582 0.8238 0.021 Uiso 1 1 calc R
N17A N 0.9446(4) 0.9086(4) 0.8717(3) 0.022(2) Uani 1 1 d U
C18A C 0.9514(5) 0.7796(5) 0.8798(4) 0.024(3) Uani 1 1 d U
H14A H 0.9878 0.7806 0.8667 0.029 Uiso 1 1 calc R
H13A H 0.9366 0.7450 0.8727 0.029 Uiso 1 1 calc R
C19A C 0.9807(4) 0.9103(5) 0.9144(4) 0.026(3) Uani 1 1 d U
H15A H 1.0159 0.8994 0.9028 0.032 Uiso 1 1 calc R
H16A H 0.9835 0.9464 0.9263 0.032 Uiso 1 1 calc R
N20A N 0.9516(4) 0.7893(4) 0.9357(3) 0.021(2) Uani 1 1 d U
C21A C 0.9859(4) 0.8257(5) 0.9588(4) 0.019(3) Uani 1 1 d U
H21A H 1.0226 0.8230 0.9459 0.023 Uiso 1 1 calc R
N22A N 0.9654(3) 0.8784(4) 0.9555(3) 0.023(2) Uani 1 1 d U
C23A C 0.9275(5) 0.7563(5) 0.9694(5) 0.028(3) Uani 1 1 d U
O23A O 0.8967(3) 0.7211(4) 0.9595(3) 0.035(2) Uani 1 1 d U
C24A C 0.9582(4) 0.9009(5) 1.0026(4) 0.022(3) Uani 1 1 d U
O24A O 0.9484(3) 0.9435(3) 1.0133(3) 0.027(2) Uani 1 1 d U
N25A N 0.9398(4) 0.7725(4) 1.0167(4) 0.027(2) Uani 1 1 d U
C26A C 0.9817(4) 0.8115(4) 1.0154(4) 0.017(3) Uani 1 1 d U
H22A H 1.0155 0.7983 1.0295 0.021 Uiso 1 1 calc R
N27A N 0.9651(4) 0.8621(4) 1.0388(3) 0.027(2) Uani 1 1 d U
C28A C 0.9371(5) 0.7374(5) 1.0587(4) 0.026(3) Uani 1 1 d U
H23A H 0.9731 0.7291 1.0700 0.031 Uiso 1 1 calc R
H24A H 0.9202 0.7049 1.0476 0.031 Uiso 1 1 calc R
C29A C 0.9717(5) 0.8707(5) 1.0912(4) 0.031(3) Uani 1 1 d U
H26A H 0.9720 0.9085 1.0974 0.037 Uiso 1 1 calc R
H25A H 1.0062 0.8569 1.1016 0.037 Uiso 1 1 calc R
N30A N 0.9078(4) 0.7586(4) 1.1006(4) 0.031(3) Uani 1 1 d U
C31A C 0.9348(4) 0.7948(5) 1.1378(4) 0.019(3) Uani 1 1 d U
H31A H 0.9715 0.7837 1.1457 0.023 Uiso 1 1 calc R
N32A N 0.9321(4) 0.8479(4) 1.1219(4) 0.026(3) Uani 1 1 d U
C33A C 0.8690(5) 0.7322(5) 1.1230(5) 0.028(3) Uani 1 1 d U
O33A O 0.8454(3) 0.6956(4) 1.1046(3) 0.039(2) Uani 1 1 d U
C34A C 0.9007(5) 0.8741(6) 1.1531(5) 0.033(3) Uani 1 1 d U
O34A O 0.8967(3) 0.9227(3) 1.1514(3) 0.028(2) Uani 1 1 d U
N35A N 0.8581(4) 0.7540(4) 1.1696(4) 0.029(3) Uani 1 1 d U
C36A C 0.8988(4) 0.7932(5) 1.1840(4) 0.023(3) Uani 1 1 d U
H32A H 0.9181 0.7834 1.2154 0.027 Uiso 1 1 calc R
N37A N 0.8779(3) 0.8449(4) 1.1863(4) 0.024(2) Uani 1 1 d U
C38A C 0.8217(4) 0.7351(4) 1.2045(4) 0.019(3) Uani 1 1 d U
H34A H 0.8392 0.7310 1.2375 0.023 Uiso 1 1 calc R
H33A H 0.8097 0.7005 1.1934 0.023 Uiso 1 1 calc R
C39A C 0.8548(4) 0.8632(5) 1.2329(4) 0.028(3) Uani 1 1 d U
H35A H 0.8715 0.8448 1.2613 0.033 Uiso 1 1 calc R
H36A H 0.8630 0.9004 1.2366 0.033 Uiso 1 1 calc R
N40A N 0.7764(3) 0.7681(4) 1.2107(4) 0.019(2) Uani 1 1 d U
C41A C 0.7746(4) 0.8077(4) 1.2513(4) 0.020(3) Uani 1 1 d U
H41A H 0.7883 0.7944 1.2841 0.024 Uiso 1 1 calc R
N42A N 0.7990(3) 0.8567(4) 1.2366(4) 0.026(2) Uani 1 1 d U
C43A C 0.7284(5) 0.7535(6) 1.1974(5) 0.032(3) Uani 1 1 d U
O43A O 0.7169(3) 0.7188(3) 1.1676(3) 0.029(2) Uani 1 1 d U
C44A C 0.7627(4) 0.8948(5) 1.2277(4) 0.024(3) Uani 1 1 d U
O44A O 0.7731(3) 0.9384(3) 1.2131(3) 0.0194(18) Uani 1 1 d U
N45A N 0.6915(3) 0.7839(4) 1.2197(4) 0.024(2) Uani 1 1 d U
C46A C 0.7157(4) 0.8213(4) 1.2535(4) 0.018(3) Uani 1 1 d U
H42A H 0.7014 0.8189 1.2885 0.022 Uiso 1 1 calc R
N47A N 0.7139(3) 0.8733(4) 1.2341(3) 0.024(2) Uani 1 1 d U
C48A C 0.6352(4) 0.7776(5) 1.2166(5) 0.025(3) Uani 1 1 d U
H44A H 0.6204 0.7806 1.2510 0.030 Uiso 1 1 calc R
H43A H 0.6275 0.7423 1.2043 0.030 Uiso 1 1 calc R
C49A C 0.6701(4) 0.9089(5) 1.2425(4) 0.019(3) Uani 1 1 d U
H46A H 0.6545 0.9018 1.2759 0.023 Uiso 1 1 calc R
H45A H 0.6836 0.9447 1.2428 0.023 Uiso 1 1 calc R
N50A N 0.6086(4) 0.8146(4) 1.1840(4) 0.024(2) Uani 1 1 d U
C51A C 0.5901(4) 0.8633(4) 1.2033(4) 0.017(3) Uani 1 1 d U
H51A H 0.5730 0.8590 1.2370 0.021 Uiso 1 1 calc R
N52A N 0.6297(3) 0.9045(4) 1.2043(3) 0.016(2) Uani 1 1 d U
C53A C 0.5784(4) 0.7994(5) 1.1447(4) 0.017(3) Uani 1 1 d U
O53A O 0.5829(3) 0.7577(3) 1.1237(3) 0.023(2) Uani 1 1 d U
C54A C 0.6200(4) 0.9422(5) 1.1702(4) 0.022(3) Uani 1 1 d U
O54A O 0.6456(3) 0.9804(3) 1.1629(3) 0.0217(19) Uani 1 1 d U
N55A N 0.5475(3) 0.8379(4) 1.1308(3) 0.020(2) Uani 1 1 d U
C56A C 0.5501(4) 0.8811(5) 1.1630(4) 0.021(3) Uani 1 1 d U
H52A H 0.5151 0.8898 1.1779 0.025 Uiso 1 1 calc R
N57A N 0.5778(3) 0.9284(4) 1.1412(3) 0.013(2) Uani 1 1 d U
C58A C 0.5090(4) 0.8324(5) 1.0916(4) 0.018(2) Uani 1 1 d U
H54A H 0.4742 0.8424 1.1052 0.021 Uiso 1 1 calc R
H53A H 0.5070 0.7955 1.0818 0.021 Uiso 1 1 calc R
C59A C 0.5484(5) 0.9629(5) 1.1124(4) 0.026(3) Uani 1 1 d U
H55A H 0.5633 0.9979 1.1173 0.031 Uiso 1 1 calc R
H56A H 0.5122 0.9634 1.1259 0.031 Uiso 1 1 calc R
N60A N 0.5194(3) 0.8634(3) 1.0460(3) 0.015(2) Uani 1 1 d U
C61A C 0.5070(4) 0.9165(5) 1.0396(4) 0.021(3) Uani 1 1 d U
H61A H 0.4707 0.9245 1.0516 0.025 Uiso 1 1 calc R
N62A N 0.5452(4) 0.9536(4) 1.0596(4) 0.025(2) Uani 1 1 d U
C63A C 0.5334(4) 0.8396(5) 1.0020(4) 0.023(3) Uani 1 1 d U
O63A O 0.5439(3) 0.7936(3) 0.9980(3) 0.024(2) Uani 1 1 d U
C64A C 0.5663(4) 0.9848(5) 1.0216(4) 0.025(3) Uani 1 1 d U
O64A O 0.5940(3) 1.0215(3) 1.0285(3) 0.026(2) Uani 1 1 d U
N65A N 0.5328(4) 0.8760(4) 0.9652(3) 0.028(2) Uani 1 1 d U
C66A C 0.5119(4) 0.9234(5) 0.9816(4) 0.023(3) Uani 1 1 d U
H62A H 0.4771 0.9305 0.9657 0.027 Uiso 1 1 calc R
N67A N 0.5480(3) 0.9683(4) 0.9768(3) 0.019(2) Uani 1 1 d U
C68A C 0.5319(4) 0.8607(5) 0.9127(4) 0.028(3) Uani 1 1 d U
H64A H 0.4965 0.8676 0.8989 0.033 Uiso 1 1 calc R
H63A H 0.5382 0.8230 0.9106 0.033 Uiso 1 1 calc R
C69A C 0.5480(4) 0.9997(5) 0.9324(4) 0.024(3) Uani 1 1 d U
H66A H 0.5614 1.0345 0.9412 0.028 Uiso 1 1 calc R
H65A H 0.5114 1.0038 0.9206 0.028 Uiso 1 1 calc R
N70A N 0.5707(4) 0.8872(4) 0.8814(4) 0.032(3) Uani 1 1 d U
C71A C 0.5586(5) 0.9375(5) 0.8610(4) 0.029(3) Uani 1 1 d U
H71A H 0.5207 0.9420 0.8522 0.035 Uiso 1 1 calc R
N72A N 0.5795(3) 0.9791(4) 0.8910(3) 0.014(2) Uani 1 1 d U
C73A C 0.6029(5) 0.8573(6) 0.8519(5) 0.037(4) Uani 1 1 d U
O73A O 0.6157(3) 0.8125(4) 0.8600(3) 0.036(2) Uani 1 1 d U
C74A C 0.6176(4) 1.0060(5) 0.8679(4) 0.024(3) Uani 1 1 d U
O74A O 0.6406(3) 1.0444(4) 0.8864(3) 0.035(2) Uani 1 1 d U
N75A N 0.6226(4) 0.8885(4) 0.8132(4) 0.030(3) Uani 1 1 d U
C76A C 0.5972(4) 0.9407(5) 0.8130(4) 0.022(3) Uani 1 1 d U
H72A H 0.5779 0.9478 0.7809 0.026 Uiso 1 1 calc R
N77A N 0.6315(3) 0.9822(4) 0.8269(3) 0.022(2) Uani 1 1 d U
C78A C 0.6459(4) 0.8692(6) 0.7661(5) 0.035(3) Uani 1 1 d U
H73A H 0.6415 0.8313 0.7639 0.042 Uiso 1 1 calc R
H74A H 0.6278 0.8851 0.7368 0.042 Uiso 1 1 calc R
C79A C 0.6691(4) 1.0038(5) 0.7912(4) 0.024(3) Uani 1 1 d U
H76A H 0.6516 1.0084 0.7582 0.028 Uiso 1 1 calc R
H75A H 0.6802 1.0383 0.8032 0.028 Uiso 1 1 calc R
N80A N 0.7008(3) 0.8823(4) 0.7651(3) 0.022(2) Uani 1 1 d U
C81A C 0.7201(4) 0.9311(5) 0.7485(5) 0.027(3) Uani 1 1 d U
H81A H 0.7044 0.9412 0.7154 0.032 Uiso 1 1 calc R
N82A N 0.7156(3) 0.9716(4) 0.7844(4) 0.023(2) Uani 1 1 d U
C83A C 0.7391(5) 0.8441(5) 0.7692(5) 0.029(3) Uani 1 1 d U
O83A O 0.7346(3) 0.7993(3) 0.7799(3) 0.031(2) Uani 1 1 d U
C84A C 0.7628(4) 0.9887(5) 0.8030(4) 0.024(3) Uani 1 1 d U
O84A O 0.7701(3) 1.0233(3) 0.8322(3) 0.029(2) Uani 1 1 d U
N85A N 0.7866(3) 0.8687(4) 0.7577(3) 0.023(2) Uani 1 1 d U
C86A C 0.7804(4) 0.9220(5) 0.7438(4) 0.021(3) Uani 1 1 d U
H82A H 0.7933 0.9289 0.7088 0.025 Uiso 1 1 calc R
N87A N 0.8007(3) 0.9586(4) 0.7792(4) 0.021(2) Uani 1 1 d U
C88A C 0.8335(4) 0.8385(5) 0.7504(4) 0.022(3) Uani 1 1 d U
H83A H 0.8234 0.8017 0.7471 0.026 Uiso 1 1 calc R
H84A H 0.8500 0.8490 0.7182 0.026 Uiso 1 1 calc R
C89A C 0.8565(4) 0.9691(5) 0.7867(4) 0.020(3) Uani 1 1 d U
H85A H 0.8736 0.9708 0.7533 0.023 Uiso 1 1 calc R
H86A H 0.8600 1.0037 0.8024 0.023 Uiso 1 1 calc R
N10B N 0.4630(3) 0.0878(4) 1.1308(3) 0.021(2) Uani 1 1 d U
C11B C 0.4592(4) 0.1309(5) 1.1674(4) 0.022(3) Uani 1 1 d U
H11B H 0.4934 0.1371 1.1848 0.026 Uiso 1 1 calc R
N12B N 0.4380(3) 0.1776(4) 1.1470(3) 0.025(2) Uani 1 1 d U
C13B C 0.4296(4) 0.0489(5) 1.1389(5) 0.023(3) Uani 1 1 d U
O13B O 0.4232(3) 0.0105(3) 1.1135(3) 0.0225(19) Uani 1 1 d U
C14B C 0.3943(5) 0.1922(5) 1.1702(5) 0.027(3) Uani 1 1 d U
O14B O 0.3698(3) 0.2336(4) 1.1677(3) 0.035(2) Uani 1 1 d U
N15B N 0.3972(3) 0.0638(4) 1.1790(4) 0.020(2) Uani 1 1 d U
C16B C 0.4170(4) 0.1112(5) 1.2044(4) 0.021(3) Uani 1 1 d U
H12B H 0.4317 0.1038 1.2387 0.025 Uiso 1 1 calc R
N17B N 0.3797(3) 0.1531(4) 1.2048(4) 0.022(2) Uani 1 1 d U
C18B C 0.3678(4) 0.0263(5) 1.2055(4) 0.021(3) Uani 1 1 d U
H14B H 0.3805 0.0249 1.2407 0.026 Uiso 1 1 calc R
H13B H 0.3741 -0.0080 1.1901 0.026 Uiso 1 1 calc R
C19B C 0.3368(4) 0.1566(5) 1.2391(4) 0.023(3) Uani 1 1 d U
H16B H 0.3260 0.1932 1.2415 0.027 Uiso 1 1 calc R
H15B H 0.3491 0.1457 1.2728 0.027 Uiso 1 1 calc R
N20B N 0.3109(3) 0.0365(4) 1.2059(4) 0.024(2) Uani 1 1 d U
C21B C 0.2849(4) 0.0731(5) 1.2396(4) 0.018(3) Uani 1 1 d U
H21B H 0.2959 0.0673 1.2753 0.022 Uiso 1 1 calc R
N22B N 0.2913(3) 0.1259(4) 1.2260(3) 0.022(2) Uani 1 1 d U
C23B C 0.2758(4) 0.0047(5) 1.1815(4) 0.018(3) Uani 1 1 d U
O23B O 0.2861(3) -0.0310(3) 1.1532(3) 0.028(2) Uani 1 1 d U
C24B C 0.2439(5) 0.1483(5) 1.2125(5) 0.031(3) Uani 1 1 d U
O24B O 0.2377(3) 0.1942(3) 1.2044(3) 0.029(2) Uani 1 1 d U
N25B N 0.2256(4) 0.0194(4) 1.1951(4) 0.031(3) Uani 1 1 d U
C26B C 0.2266(4) 0.0623(5) 1.2330(4) 0.017(3) Uani 1 1 d U
H22B H 0.2093 0.0524 1.2654 0.020 Uiso 1 1 calc R
N27B N 0.2069(3) 0.1090(4) 1.2134(4) 0.024(2) Uani 1 1 d U
C28B C 0.1809(4) -0.0101(5) 1.1868(4) 0.027(3) Uani 1 1 d U
H24B H 0.1640 -0.0170 1.2197 0.033 Uiso 1 1 calc R
H23B H 0.1918 -0.0438 1.1726 0.033 Uiso 1 1 calc R
C29B C 0.1522(4) 0.1229(5) 1.2152(5) 0.030(3) Uani 1 1 d U
H26B H 0.1493 0.1610 1.2152 0.036 Uiso 1 1 calc R
H25B H 0.1372 0.1102 1.2473 0.036 Uiso 1 1 calc R
N30B N 0.1427(3) 0.0123(4) 1.1539(3) 0.020(2) Uani 1 1 d U
C31B C 0.1048(4) 0.0462(5) 1.1745(4) 0.018(3) Uani 1 1 d U
H31B H 0.0916 0.0348 1.2082 0.022 Uiso 1 1 calc R
N32B N 0.1207(4) 0.1024(4) 1.1733(4) 0.028(3) Uani 1 1 d U
C33B C 0.1277(5) -0.0087(6) 1.1122(5) 0.035(3) Uani 1 1 d U
O33B O 0.1509(3) -0.0438(4) 1.0872(3) 0.034(2) Uani 1 1 d U
C34B C 0.0932(5) 0.1321(6) 1.1425(5) 0.035(3) Uani 1 1 d U
O34B O 0.0986(3) 0.1791(4) 1.1350(3) 0.038(2) Uani 1 1 d U
N35B N 0.0811(4) 0.0114(4) 1.0971(4) 0.027(2) Uani 1 1 d U
C36B C 0.0601(4) 0.0482(5) 1.1329(4) 0.022(3) Uani 1 1 d U
H32B H 0.0255 0.0368 1.1466 0.026 Uiso 1 1 calc R
N37B N 0.0587(4) 0.1002(4) 1.1166(4) 0.024(2) Uani 1 1 d U
C38B C 0.0467(4) -0.0123(5) 1.0591(4) 0.029(3) Uani 1 1 d U
H33B H 0.0611 -0.0466 1.0503 0.034 Uiso 1 1 calc R
H34B H 0.0117 -0.0178 1.0743 0.034 Uiso 1 1 calc R
C39B C 0.0154(5) 0.1210(5) 1.0865(4) 0.033(3) Uani 1 1 d U
H35B H 0.0147 0.1592 1.0895 0.039 Uiso 1 1 calc R
H36B H -0.0183 0.1074 1.0993 0.039 Uiso 1 1 calc R
N40B N 0.0404(3) 0.0167(4) 1.0142(3) 0.019(2) Uani 1 1 d U
C41B C 0.0011(5) 0.0614(5) 1.0115(4) 0.028(3) Uani 1 1 d U
H41B H -0.0342 0.0524 1.0255 0.034 Uiso 1 1 calc R
N42B N 0.0220(4) 0.1061(4) 1.0319(3) 0.028(3) Uani 1 1 d U
C43B C 0.0588(5) 0.0019(6) 0.9681(5) 0.032(3) Uani 1 1 d U
O43B O 0.0873(3) -0.0344(3) 0.9615(3) 0.026(2) Uani 1 1 d U
C44B C 0.0248(5) 0.1459(6) 0.9961(5) 0.037(3) Uani 1 1 d U
O44B O 0.0365(3) 0.1908(4) 1.0027(3) 0.037(2) Uani 1 1 d U
N45B N 0.0378(4) 0.0323(4) 0.9327(3) 0.026(2) Uani 1 1 d U
C46B C 0.0008(5) 0.0692(5) 0.9518(5) 0.036(3) Uani 1 1 d U
H42B H -0.0349 0.0641 0.9371 0.044 Uiso 1 1 calc R
N47B N 0.0173(4) 0.1221(4) 0.9493(3) 0.025(2) Uani 1 1 d U
C48B C 0.0410(5) 0.0236(5) 0.8792(4) 0.031(3) Uani 1 1 d U
H44B H 0.0566 -0.0110 0.8734 0.037 Uiso 1 1 calc R
H43B H 0.0049 0.0228 0.8654 0.037 Uiso 1 1 calc R
C49B C 0.0065(5) 0.1556(5) 0.9052(4) 0.032(3) Uani 1 1 d U
H45B H -0.0290 0.1479 0.8921 0.039 Uiso 1 1 calc R
H46B H 0.0071 0.1922 0.9160 0.039 Uiso 1 1 calc R
N50B N 0.0704(3) 0.0604(4) 0.8518(3) 0.014(2) Uani 1 1 d U
C51B C 0.0462(5) 0.1081(5) 0.8312(5) 0.031(3) Uani 1 1 d U
H51B H 0.0111 0.1012 0.8157 0.037 Uiso 1 1 calc R
N52B N 0.0443(3) 0.1484(4) 0.8655(3) 0.024(2) Uani 1 1 d U
C53B C 0.1142(5) 0.0484(5) 0.8254(5) 0.027(3) Uani 1 1 d U
O53B O 0.1413(3) 0.0089(3) 0.8341(3) 0.025(2) Uani 1 1 d U
C54B C 0.0783(5) 0.1884(5) 0.8519(5) 0.030(3) Uani 1 1 d U
O54B O 0.0809(3) 0.2295(4) 0.8743(3) 0.040(2) Uani 1 1 d U
N55B N 0.1267(3) 0.0856(4) 0.7934(4) 0.024(2) Uani 1 1 d U
C56B C 0.0873(4) 0.1272(5) 0.7911(4) 0.026(3) Uani 1 1 d U
H52B H 0.0715 0.1306 0.7567 0.031 Uiso 1 1 calc R
N57B N 0.1043(4) 0.1747(4) 0.8101(4) 0.025(2) Uani 1 1 d U
C58B C 0.1683(4) 0.0836(5) 0.7574(5) 0.029(3) Uani 1 1 d U
H54B H 0.1543 0.0939 0.7241 0.035 Uiso 1 1 calc R
H53B H 0.1807 0.0474 0.7546 0.035 Uiso 1 1 calc R
C59B C 0.1323(4) 0.2121(5) 0.7795(5) 0.028(3) Uani 1 1 d U
H55B H 0.1215 0.2079 0.7439 0.034 Uiso 1 1 calc R
H56B H 0.1222 0.2473 0.7903 0.034 Uiso 1 1 calc R
N60B N 0.2129(3) 0.1168(4) 0.7699(3) 0.019(2) Uani 1 1 d U
C61B C 0.2166(4) 0.1703(5) 0.7521(5) 0.027(3) Uani 1 1 d U
H61B H 0.2081 0.1735 0.7155 0.032 Uiso 1 1 calc R
N62B N 0.1877(4) 0.2072(4) 0.7828(4) 0.029(3) Uani 1 1 d U
C63B C 0.2605(5) 0.0951(6) 0.7799(5) 0.031(3) Uani 1 1 d U
O63B O 0.2718(3) 0.0509(3) 0.7903(3) 0.0241(19) Uani 1 1 d U
C64B C 0.2183(5) 0.2340(6) 0.8130(5) 0.040(4) Uani 1 1 d U
O64B O 0.2034(3) 0.2655(4) 0.8451(4) 0.048(3) Uani 1 1 d U
N65B N 0.2973(4) 0.1335(4) 0.7766(4) 0.026(2) Uani 1 1 d U
C66B C 0.2748(4) 0.1838(5) 0.7636(5) 0.033(3) Uani 1 1 d U
H62B H 0.2928 0.2001 0.7341 0.039 Uiso 1 1 calc R
N67B N 0.2698(4) 0.2196(4) 0.8064(4) 0.028(3) Uani 1 1 d U
C68B C 0.3542(4) 0.1247(5) 0.7790(5) 0.032(3) Uani 1 1 d U
H64B H 0.3611 0.0872 0.7766 0.039 Uiso 1 1 calc R
H63B H 0.3710 0.1416 0.7497 0.039 Uiso 1 1 calc R
C69B C 0.3131(5) 0.2545(5) 0.8192(5) 0.034(3) Uani 1 1 d U
H65B H 0.3306 0.2659 0.7879 0.041 Uiso 1 1 calc R
H66B H 0.2987 0.2856 0.8362 0.041 Uiso 1 1 calc R
N70B N 0.3781(4) 0.1445(4) 0.8253(4) 0.026(3) Uani 1 1 d U
C71B C 0.3927(4) 0.1974(5) 0.8290(4) 0.019(3) Uani 1 1 d U
H71B H 0.4059 0.2114 0.7962 0.023 Uiso 1 1 calc R
N72B N 0.3506(4) 0.2308(4) 0.8513(4) 0.024(2) Uani 1 1 d U
C73B C 0.4067(5) 0.1167(6) 0.8570(5) 0.032(3) Uani 1 1 d U
O73B O 0.4071(3) 0.0677(3) 0.8567(3) 0.030(2) Uani 1 1 d U
C74B C 0.3672(5) 0.2537(6) 0.8954(5) 0.033(3) Uani 1 1 d U
O74B O 0.3416(4) 0.2876(4) 0.9187(4) 0.050(3) Uani 1 1 d U
N75B N 0.4361(4) 0.1454(4) 0.8864(4) 0.027(3) Uani 1 1 d U
C76B C 0.4340(4) 0.1994(5) 0.8696(4) 0.020(3) Uani 1 1 d U
H72B H 0.4686 0.2122 0.8569 0.024 Uiso 1 1 calc R
N77B N 0.4118(4) 0.2330(4) 0.9097(3) 0.024(2) Uani 1 1 d U
C78B C 0.4823(4) 0.1254(5) 0.9123(4) 0.028(3) Uani 1 1 d U
H74B H 0.5142 0.1404 0.8967 0.034 Uiso 1 1 calc R
H73B H 0.4838 0.0875 0.9078 0.034 Uiso 1 1 calc R
C79B C 0.4460(5) 0.2584(5) 0.9459(4) 0.032(3) Uani 1 1 d U
H76B H 0.4791 0.2687 0.9292 0.038 Uiso 1 1 calc R
H75B H 0.4287 0.2900 0.9588 0.038 Uiso 1 1 calc R
N80B N 0.4825(4) 0.1372(4) 0.9663(3) 0.021(2) Uani 1 1 d U
C81B C 0.4991(5) 0.1879(5) 0.9876(4) 0.026(3) Uani 1 1 d U
H81B H 0.5321 0.2016 0.9720 0.031 Uiso 1 1 calc R
N82B N 0.4574(4) 0.2241(4) 0.9874(4) 0.032(3) Uani 1 1 d U
C83B C 0.4753(5) 0.0996(5) 1.0012(5) 0.028(3) Uani 1 1 d U
O83B O 0.4657(3) 0.0546(3) 0.9919(3) 0.026(2) Uani 1 1 d U
C84B C 0.4466(5) 0.2408(6) 1.0351(5) 0.034(3) Uani 1 1 d U
O84B O 0.4172(3) 0.2758(4) 1.0477(3) 0.035(2) Uani 1 1 d U
N85B N 0.4882(4) 0.1210(4) 1.0474(3) 0.028(2) Uani 1 1 d U
C86B C 0.5052(5) 0.1748(5) 1.0429(4) 0.028(3) Uani 1 1 d U
H82B H 0.5428 0.1783 1.0534 0.034 Uiso 1 1 calc R
N87B N 0.4739(4) 0.2105(4) 1.0691(3) 0.026(2) Uani 1 1 d U
C88B C 0.5016(4) 0.0879(5) 1.0895(4) 0.024(3) Uani 1 1 d U
H84B H 0.5360 0.0991 1.1032 0.029 Uiso 1 1 calc R
H83B H 0.5058 0.0521 1.0770 0.029 Uiso 1 1 calc R
C89B C 0.4707(4) 0.2170(4) 1.1236(4) 0.019(3) Uani 1 1 d U
H85B H 0.5064 0.2154 1.1382 0.023 Uiso 1 1 calc R
H86B H 0.4559 0.2516 1.1313 0.023 Uiso 1 1 calc R
C1C C 0.2683(6) 0.1925(6) 0.0425(6) 0.053(4) Uani 1 1 d U
C2C C 0.2363(5) 0.1744(6) -0.0025(5) 0.037(3) Uani 1 1 d U
H1C H 0.2426 0.1972 -0.0319 0.045 Uiso 1 1 calc R
H2C H 0.1983 0.1751 0.0056 0.045 Uiso 1 1 calc R
C3C C 0.2548(4) 0.1164(5) -0.0149(4) 0.023(3) Uani 1 1 d U
C4C C 0.3274(6) 0.1956(6) 0.0255(6) 0.056(4) Uani 1 1 d U
H4C H 0.3313 0.2210 -0.0021 0.067 Uiso 1 1 calc R
H3C H 0.3495 0.2069 0.0541 0.067 Uiso 1 1 calc R
C5C C 0.3450(6) 0.1426(6) 0.0076(6) 0.056(4) Uani 1 1 d U
H5C H 0.3825 0.1436 -0.0035 0.067 Uiso 1 1 calc R
C6C C 0.3091(6) 0.1189(7) -0.0347(6) 0.060(5) Uani 1 1 d U
H6C H 0.3104 0.1407 -0.0652 0.073 Uiso 1 1 calc R
H7C H 0.3216 0.0838 -0.0436 0.073 Uiso 1 1 calc R
C7C C 0.2624(6) 0.1566(6) 0.0894(6) 0.058(5) Uani 1 1 d U
H9C H 0.2251 0.1537 0.0993 0.070 Uiso 1 1 calc R
H8C H 0.2825 0.1707 0.1183 0.070 Uiso 1 1 calc R
C8C C 0.2850(5) 0.1017(6) 0.0732(5) 0.047(4) Uani 1 1 d U
H10C H 0.2842 0.0770 0.1022 0.056 Uiso 1 1 calc R
C9C C 0.2489(6) 0.0822(6) 0.0295(5) 0.045(4) Uani 1 1 d U
H12C H 0.2585 0.0464 0.0203 0.054 Uiso 1 1 calc R
H11C H 0.2118 0.0823 0.0407 0.054 Uiso 1 1 calc R
C10C C 0.3389(6) 0.1088(7) 0.0549(6) 0.057(5) Uani 1 1 d U
H14C H 0.3540 0.0744 0.0477 0.069 Uiso 1 1 calc R
H13C H 0.3599 0.1244 0.0824 0.069 Uiso 1 1 calc R
N1C N 0.2478(4) 0.2519(5) 0.0553(4) 0.051(3) Uani 1 1 d U
C11C C 0.2404(5) 0.2827(5) 0.0078(5) 0.041(4) Uani 1 1 d U
H15C H 0.2092 0.2704 -0.0101 0.061 Uiso 1 1 calc R
H17C H 0.2714 0.2786 -0.0138 0.061 Uiso 1 1 calc R
H16C H 0.2360 0.3193 0.0163 0.061 Uiso 1 1 calc R
C12C C 0.1949(6) 0.2490(7) 0.0829(6) 0.066(5) Uani 1 1 d U
H20C H 0.1829 0.2840 0.0910 0.099 Uiso 1 1 calc R
H19C H 0.1992 0.2291 0.1141 0.099 Uiso 1 1 calc R
H18C H 0.1690 0.2319 0.0613 0.099 Uiso 1 1 calc R
C13C C 0.2889(7) 0.2794(8) 0.0930(7) 0.082(6) Uani 1 1 d U
H21C H 0.3101 0.3044 0.0742 0.123 Uiso 1 1 calc R
H23C H 0.3119 0.2532 0.1079 0.123 Uiso 1 1 calc R
H22C H 0.2696 0.2974 0.1198 0.123 Uiso 1 1 calc R
N2C N 0.2192(5) 0.0971(5) -0.0595(5) 0.050(3) Uani 1 1 d U
C21C C 0.1659(6) 0.0829(7) -0.0378(6) 0.069(5) Uani 1 1 d U
H24C H 0.1434 0.0692 -0.0647 0.103 Uiso 1 1 calc R
H26C H 0.1495 0.1138 -0.0233 0.103 Uiso 1 1 calc R
H25C H 0.1703 0.0567 -0.0116 0.103 Uiso 1 1 calc R
C22C C 0.2110(7) 0.1361(7) -0.1007(5) 0.065(5) Uani 1 1 d U
H28C H 0.2452 0.1487 -0.1126 0.098 Uiso 1 1 calc R
H27C H 0.1904 0.1652 -0.0877 0.098 Uiso 1 1 calc R
H29C H 0.1922 0.1199 -0.1288 0.098 Uiso 1 1 calc R
C23C C 0.2410(6) 0.0493(6) -0.0823(6) 0.058(4) Uani 1 1 d U
H32C H 0.2159 0.0354 -0.1068 0.086 Uiso 1 1 calc R
H30C H 0.2472 0.0237 -0.0558 0.086 Uiso 1 1 calc R
H31C H 0.2741 0.0574 -0.0992 0.086 Uiso 1 1 calc R
C1D C 0.2218(5) 0.7134(5) -0.0214(5) 0.031(3) Uani 1 1 d U
C2D C 0.2352(5) 0.6806(5) 0.0255(4) 0.028(3) Uani 1 1 d U
H1D H 0.2623 0.6985 0.0457 0.034 Uiso 1 1 calc R
H2D H 0.2035 0.6766 0.0467 0.034 Uiso 1 1 calc R
C3D C 0.2552(5) 0.6275(6) 0.0098(5) 0.037(4) Uani 1 1 d U
C4D C 0.1767(6) 0.6835(6) -0.0533(6) 0.054(4) Uani 1 1 d U
H11D H 0.1444 0.6799 -0.0329 0.064 Uiso 1 1 calc R
H12D H 0.1682 0.7028 -0.0844 0.064 Uiso 1 1 calc R
C5D C 0.1994(6) 0.6300(6) -0.0662(6) 0.053(4) Uani 1 1 d U
H10D H 0.1723 0.6109 -0.0861 0.063 Uiso 1 1 calc R
C6D C 0.2120(6) 0.5981(6) -0.0197(5) 0.052(4) Uani 1 1 d U
H9D H 0.2248 0.5634 -0.0297 0.063 Uiso 1 1 calc R
H8D H 0.1803 0.5939 0.0014 0.063 Uiso 1 1 calc R
C7D C 0.2729(5) 0.7186(6) -0.0506(6) 0.046(4) Uani 1 1 d U
H7D H 0.3005 0.7341 -0.0291 0.056 Uiso 1 1 calc R
H6D H 0.2679 0.7406 -0.0807 0.056 Uiso 1 1 calc R
C8D C 0.2888(7) 0.6615(7) -0.0667(6) 0.069(5) Uani 1 1 d U
H5D H 0.3203 0.6645 -0.0889 0.082 Uiso 1 1 calc R
C9D C 0.3058(6) 0.6312(6) -0.0203(5) 0.049(4) Uani 1 1 d U
H4D H 0.3190 0.5965 -0.0295 0.059 Uiso 1 1 calc R
H3D H 0.3332 0.6499 -0.0012 0.059 Uiso 1 1 calc R
C10D C 0.2461(7) 0.6354(7) -0.0979(6) 0.068(5) Uani 1 1 d U
H14D H 0.2379 0.6566 -0.1279 0.082 Uiso 1 1 calc R
H13D H 0.2581 0.6010 -0.1094 0.082 Uiso 1 1 calc R
N1D N 0.2004(4) 0.7675(4) -0.0059(4) 0.034(3) Uani 1 1 d U
C11D C 0.1587(5) 0.7629(6) 0.0372(5) 0.045(4) Uani 1 1 d U
H25D H 0.1363 0.7937 0.0372 0.067 Uiso 1 1 calc R
H24D H 0.1766 0.7599 0.0697 0.067 Uiso 1 1 calc R
H26D H 0.1370 0.7321 0.0315 0.067 Uiso 1 1 calc R
C12D C 0.2454(6) 0.8008(6) 0.0142(6) 0.057(5) Uani 1 1 d U
H28D H 0.2702 0.8079 -0.0131 0.085 Uiso 1 1 calc R
H27D H 0.2634 0.7823 0.0414 0.085 Uiso 1 1 calc R
H29D H 0.2313 0.8334 0.0272 0.085 Uiso 1 1 calc R
C13D C 0.1745(6) 0.7971(6) -0.0499(5) 0.050(4) Uani 1 1 d U
H31D H 0.1684 0.8330 -0.0399 0.076 Uiso 1 1 calc R
H32D H 0.1410 0.7807 -0.0586 0.076 Uiso 1 1 calc R
H30D H 0.1979 0.7963 -0.0793 0.076 Uiso 1 1 calc R
N2D N 0.2656(5) 0.5951(5) 0.0596(4) 0.048(3) Uani 1 1 d U
C21D C 0.2999(7) 0.6243(8) 0.0936(7) 0.092(6) Uani 1 1 d U
H16D H 0.3135 0.6013 0.1198 0.138 Uiso 1 1 calc R
H15D H 0.2800 0.6525 0.1093 0.138 Uiso 1 1 calc R
H17D H 0.3293 0.6388 0.0743 0.138 Uiso 1 1 calc R
C22D C 0.2165(7) 0.5847(9) 0.0880(7) 0.102(7) Uani 1 1 d U
H18D H 0.1925 0.5645 0.0668 0.153 Uiso 1 1 calc R
H20D H 0.1998 0.6174 0.0972 0.153 Uiso 1 1 calc R
H19D H 0.2248 0.5651 0.1186 0.153 Uiso 1 1 calc R
C23D C 0.2938(7) 0.5487(7) 0.0478(6) 0.077(6) Uani 1 1 d U
H22D H 0.3009 0.5295 0.0789 0.115 Uiso 1 1 calc R
H23D H 0.3270 0.5576 0.0314 0.115 Uiso 1 1 calc R
H21D H 0.2726 0.5273 0.0251 0.115 Uiso 1 1 calc R
O1W O 0.5565(4) 0.9948(4) 0.6990(4) 0.078(4) Uani 1 1 d U
O2W O 0.5915(5) 0.9033(5) 0.6599(5) 0.089(4) Uani 1 1 d U
O3W O 0.6133(4) 0.8439(4) 0.3382(4) 0.057(3) Uani 1 1 d U
O4W O 0.4137(4) 0.9026(4) 0.1538(4) 0.051(3) Uani 1 1 d U
O5W O 0.6122(4) 0.1304(5) 0.0061(5) 0.083(4) Uani 1 1 d U
O6W O 0.0883(4) 0.8680(4) 0.0158(4) 0.066(3) Uani 1 1 d U
O7W O 0.0538(4) 0.9299(4) 0.1817(4) 0.064(3) Uani 1 1 d U
O8W O 0.6148(5) 0.0901(5) 0.1573(5) 0.091(4) Uani 1 1 d U
O9W O 0.6043(4) 0.8788(5) 0.4938(5) 0.089(4) Uani 1 1 d U
O10W O 0.1761(4) 0.9195(4) 0.8951(4) 0.060(3) Uani 1 1 d U
O11W O 0.2213(4) 0.8606(5) 0.1467(4) 0.071(4) Uani 1 1 d U
O12W O 0.2632(5) 0.8873(5) 0.8464(4) 0.086(4) Uani 1 1 d U
O13W O 0.2382(5) 0.6207(5) 0.3646(5) 0.091(4) Uani 1 1 d U
O14W O 0.2545(3) 0.7581(4) 0.1340(3) 0.044(3) Uani 1 1 d U
O15W O 0.2067(4) 0.9445(5) 0.9944(4) 0.065(3) Uani 1 1 d U
O16W O 0.0877(3) 0.8544(4) 0.8605(4) 0.049(3) Uani 1 1 d U
O17W O 0.7033(5) 0.0351(5) 0.0068(5) 0.088(4) Uani 1 1 d U
O18W O 0.6471(4) 0.9180(4) 0.4092(4) 0.064(3) Uani 1 1 d U
O19W O 0.0827(6) 0.7809(5) 0.1941(5) 0.094(4) Uani 1 1 d U
O20W O 0.0464(5) 0.6923(5) 0.3219(5) 0.088(4) Uani 1 1 d U
O21W O 0.3321(5) 0.5179(6) 0.9175(6) 0.124(6) Uani 1 1 d U
O22W O 0.6661(6) 0.1563(6) 0.0906(5) 0.113(5) Uani 1 1 d U
O23W O 0.8821(5) 0.8497(5) 0.3983(5) 0.086(4) Uani 1 1 d U
O24W O 0.3720(4) 0.7667(5) 0.4672(4) 0.077(4) Uani 1 1 d U
O25W O 0.3379(4) 0.8450(5) 0.1018(4) 0.074(4) Uani 1 1 d U
O26W O 0.7312(5) 0.0188(7) 0.1065(5) 0.117(5) Uani 1 1 d U
O27W O 0.2446(4) 0.4123(5) 0.0778(5) 0.080(4) Uani 1 1 d U
O28W O 0.1122(4) 0.8535(4) 0.1270(4) 0.059(3) Uani 1 1 d U
O29W O 0.2936(5) 0.9337(5) 0.0538(4) 0.093(4) Uani 1 1 d U
O30W O 0.6475(5) 0.9093(6) 0.5765(6) 0.114(5) Uani 1 1 d U
O31W O 0.3888(6) 0.9689(7) 0.0151(7) 0.137(6) Uani 1 1 d U
O32W O 0.4245(6) 0.9634(7) 0.7997(5) 0.121(6) Uani 1 1 d U
O33W O 0.5892(4) 0.2200(4) 0.8258(4) 0.059(3) Uani 1 1 d U
O34W O 0.3544(8) 0.9136(9) 0.8633(8) 0.119(10) Uani 0.70(3) 1 d PU
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'
I I -0.4742 1.8119 '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
O35W I5 I4 148.0(10) . .
C13A N10A C11A 112.3(9) . .
C13A N10A C88A 122.6(10) . .
C11A N10A C88A 124.9(10) . .
N10A C11A N12A 114.3(9) . .
N10A C11A C16A 102.6(10) . .
N12A C11A C16A 104.3(9) . .
N10A C11A H11A 111.7 . .
N12A C11A H11A 111.7 . .
C16A C11A H11A 111.7 . .
C14A N12A C89A 121.4(11) . .
C14A N12A C11A 110.8(9) . .
C89A N12A C11A 122.2(9) . .
O13A C13A N15A 125.5(12) . .
O13A C13A N10A 125.3(11) . .
N15A C13A N10A 109.1(11) . .
O14A C14A N12A 125.8(11) . .
O14A C14A N17A 127.1(11) . .
N12A C14A N17A 107.1(11) . .
C13A N15A C16A 111.8(9) . .
C13A N15A C18A 119.7(11) . .
C16A N15A C18A 118.3(9) . .
N15A C16A N17A 114.9(9) . .
N15A C16A C11A 102.9(9) . .
N17A C16A C11A 101.1(9) . .
N15A C16A H12A 112.3 . .
N17A C16A H12A 112.3 . .
C11A C16A H12A 112.3 . .
C14A N17A C16A 115.3(9) . .
C14A N17A C19A 124.1(10) . .
C16A N17A C19A 120.5(9) . .
N15A C18A N20A 109.4(9) . .
N15A C18A H14A 109.8 . .
N20A C18A H14A 109.8 . .
N15A C18A H13A 109.8 . .
N20A C18A H13A 109.8 . .
H14A C18A H13A 108.2 . .
N22A C19A N17A 114.0(9) . .
N22A C19A H15A 108.8 . .
N17A C19A H15A 108.8 . .
N22A C19A H16A 108.8 . .
N17A C19A H16A 108.8 . .
H15A C19A H16A 107.6 . .
C23A N20A C21A 113.8(9) . .
C23A N20A C18A 122.3(10) . .
C21A N20A C18A 122.6(9) . .
N20A C21A N22A 111.9(9) . .
N20A C21A C26A 102.6(9) . .
N22A C21A C26A 104.8(8) . .
N20A C21A H21A 112.3 . .
N22A C21A H21A 112.3 . .
C26A C21A H21A 112.3 . .
C24A N22A C19A 118.9(10) . .
C24A N22A C21A 112.6(9) . .
C19A N22A C21A 119.3(9) . .
O23A C23A N25A 124.9(12) . .
O23A C23A N20A 127.1(12) . .
N25A C23A N20A 107.8(11) . .
O24A C24A N22A 130.0(12) . .
O24A C24A N27A 122.6(11) . .
N22A C24A N27A 107.4(10) . .
C23A N25A C28A 120.6(11) . .
C23A N25A C26A 110.9(10) . .
C28A N25A C26A 119.2(9) . .
N25A C26A N27A 112.4(9) . .
N25A C26A C21A 103.7(8) . .
N27A C26A C21A 102.3(9) . .
N25A C26A H22A 112.5 . .
N27A C26A H22A 112.5 . .
C21A C26A H22A 112.5 . .
C24A N27A C29A 125.0(11) . .
C24A N27A C26A 112.0(9) . .
C29A N27A C26A 120.6(10) . .
N25A C28A N30A 112.4(10) . .
N25A C28A H23A 109.1 . .
N30A C28A H23A 109.1 . .
N25A C28A H24A 109.1 . .
N30A C28A H24A 109.1 . .
H23A C28A H24A 107.9 . .
N27A C29A N32A 114.3(10) . .
N27A C29A H26A 108.7 . .
N32A C29A H26A 108.7 . .
N27A C29A H25A 108.7 . .
N32A C29A H25A 108.7 . .
H26A C29A H25A 107.6 . .
C33A N30A C28A 121.8(11) . .
C33A N30A C31A 111.1(10) . .
C28A N30A C31A 119.9(9) . .
N32A C31A N30A 112.1(9) . .
N32A C31A C36A 103.3(10) . .
N30A C31A C36A 103.4(9) . .
N32A C31A H31A 112.4 . .
N30A C31A H31A 112.4 . .
C36A C31A H31A 112.4 . .
C34A N32A C29A 124.5(12) . .
C34A N32A C31A 109.5(10) . .
C29A N32A C31A 122.0(10) . .
O33A C33A N30A 125.5(12) . .
O33A C33A N35A 124.9(12) . .
N30A C33A N35A 109.6(11) . .
O34A C34A N37A 124.6(12) . .
O34A C34A N32A 122.3(12) . .
N37A C34A N32A 113.0(13) . .
C33A N35A C38A 125.5(11) . .
C33A N35A C36A 111.4(10) . .
C38A N35A C36A 121.7(10) . .
N37A C36A N35A 112.6(9) . .
N37A C36A C31A 103.4(10) . .
N35A C36A C31A 103.1(9) . .
N37A C36A H32A 112.4 . .
N35A C36A H32A 112.4 . .
C31A C36A H32A 112.4 . .
C34A N37A C36A 110.3(10) . .
C34A N37A C39A 124.7(11) . .
C36A N37A C39A 119.4(10) . .
N35A C38A N40A 113.5(10) . .
N35A C38A H34A 108.9 . .
N40A C38A H34A 108.9 . .
N35A C38A H33A 108.9 . .
N40A C38A H33A 108.9 . .
H34A C38A H33A 107.7 . .
N42A C39A N37A 115.1(9) . .
N42A C39A H35A 108.5 . .
N37A C39A H35A 108.5 . .
N42A C39A H36A 108.5 . .
N37A C39A H36A 108.5 . .
H35A C39A H36A 107.5 . .
C43A N40A C38A 122.5(10) . .
C43A N40A C41A 111.2(9) . .
C38A N40A C41A 120.9(9) . .
N42A C41A N40A 113.0(9) . .
N42A C41A C46A 103.0(9) . .
N40A C41A C46A 102.3(8) . .
N42A C41A H41A 112.6 . .
N40A C41A H41A 112.6 . .
C46A C41A H41A 112.6 . .
C44A N42A C39A 124.9(11) . .
C44A N42A C41A 112.5(9) . .
C39A N42A C41A 122.6(9) . .
O43A C43A N40A 126.8(12) . .
O43A C43A N45A 122.2(11) . .
N40A C43A N45A 111.0(12) . .
O44A C44A N42A 124.9(10) . .
O44A C44A N47A 127.6(11) . .
N42A C44A N47A 107.3(11) . .
C43A N45A C48A 126.7(11) . .
C43A N45A C46A 110.9(9) . .
C48A N45A C46A 122.0(9) . .
N47A C46A N45A 112.7(9) . .
N47A C46A C41A 103.3(8) . .
N45A C46A C41A 103.8(9) . .
N47A C46A H42A 112.1 . .
N45A C46A H42A 112.1 . .
C41A C46A H42A 112.1 . .
C44A N47A C46A 113.3(9) . .
C44A N47A C49A 117.0(10) . .
C46A N47A C49A 123.8(9) . .
N45A C48A N50A 114.8(10) . .
N45A C48A H44A 108.6 . .
N50A C48A H44A 108.6 . .
N45A C48A H43A 108.6 . .
N50A C48A H43A 108.6 . .
H44A C48A H43A 107.5 . .
N52A C49A N47A 112.8(9) . .
N52A C49A H46A 109.0 . .
N47A C49A H46A 109.0 . .
N52A C49A H45A 109.0 . .
N47A C49A H45A 109.0 . .
H46A C49A H45A 107.8 . .
C53A N50A C51A 110.0(9) . .
C53A N50A C48A 122.0(11) . .
C51A N50A C48A 121.1(9) . .
N50A C51A N52A 114.6(8) . .
N50A C51A C56A 103.3(9) . .
N52A C51A C56A 104.5(9) . .
N50A C51A H51A 111.3 . .
N52A C51A H51A 111.3 . .
C56A C51A H51A 111.3 . .
C54A N52A C49A 122.8(10) . .
C54A N52A C51A 112.6(9) . .
C49A N52A C51A 123.9(9) . .
O53A C53A N55A 126.6(11) . .
O53A C53A N50A 123.7(11) . .
N55A C53A N50A 109.5(11) . .
O54A C54A N52A 126.9(11) . .
O54A C54A N57A 123.6(11) . .
N52A C54A N57A 109.3(10) . .
C53A N55A C56A 113.7(10) . .
C53A N55A C58A 122.2(10) . .
C56A N55A C58A 123.3(9) . .
N55A C56A N57A 115.4(9) . .
N55A C56A C51A 102.4(9) . .
N57A C56A C51A 101.3(8) . .
N55A C56A H52A 112.3 . .
N57A C56A H52A 112.3 . .
C51A C56A H52A 112.3 . .
C54A N57A C59A 124.2(10) . .
C54A N57A C56A 111.1(9) . .
C59A N57A C56A 118.3(9) . .
N55A C58A N60A 114.7(8) . .
N55A C58A H54A 108.6 . .
N60A C58A H54A 108.6 . .
N55A C58A H53A 108.6 . .
N60A C58A H53A 108.6 . .
H54A C58A H53A 107.6 . .
N57A C59A N62A 117.6(10) . .
N57A C59A H55A 107.9 . .
N62A C59A H55A 107.9 . .
N57A C59A H56A 107.9 . .
N62A C59A H56A 107.9 . .
H55A C59A H56A 107.2 . .
C63A N60A C61A 113.0(9) . .
C63A N60A C58A 120.2(10) . .
C61A N60A C58A 125.8(9) . .
N60A C61A N62A 116.3(9) . .
N60A C61A C66A 102.2(9) . .
N62A C61A C66A 103.4(9) . .
N60A C61A H61A 111.4 . .
N62A C61A H61A 111.4 . .
C66A C61A H61A 111.4 . .
C64A N62A C59A 126.2(11) . .
C64A N62A C61A 111.8(9) . .
C59A N62A C61A 120.3(10) . .
O63A C63A N65A 128.1(11) . .
O63A C63A N60A 124.5(11) . .
N65A C63A N60A 107.3(10) . .
O64A C64A N67A 126.3(11) . .
O64A C64A N62A 125.0(11) . .
N67A C64A N62A 108.6(10) . .
C63A N65A C66A 112.8(9) . .
C63A N65A C68A 120.1(11) . .
C66A N65A C68A 122.0(10) . .
N65A C66A N67A 114.9(9) . .
N65A C66A C61A 103.7(9) . .
N67A C66A C61A 102.8(9) . .
N65A C66A H62A 111.6 . .
N67A C66A H62A 111.6 . .
C61A C66A H62A 111.6 . .
C64A N67A C69A 123.1(10) . .
C64A N67A C66A 112.8(9) . .
C69A N67A C66A 120.9(9) . .
N65A C68A N70A 114.1(10) . .
N65A C68A H64A 108.7 . .
N70A C68A H64A 108.7 . .
N65A C68A H63A 108.7 . .
N70A C68A H63A 108.7 . .
H64A C68A H63A 107.6 . .
N67A C69A N72A 114.3(9) . .
N67A C69A H66A 108.7 . .
N72A C69A H66A 108.7 . .
N67A C69A H65A 108.7 . .
N72A C69A H65A 108.7 . .
H66A C69A H65A 107.6 . .
C73A N70A C71A 114.9(11) . .
C73A N70A C68A 117.6(12) . .
C71A N70A C68A 119.6(10) . .
N72A C71A N70A 112.8(10) . .
N72A C71A C76A 100.1(9) . .
N70A C71A C76A 102.3(10) . .
N72A C71A H71A 113.5 . .
N70A C71A H71A 113.5 . .
C76A C71A H71A 113.5 . .
C74A N72A C71A 113.6(9) . .
C74A N72A C69A 123.5(10) . .
C71A N72A C69A 119.0(9) . .
O73A C73A N70A 126.4(13) . .
O73A C73A N75A 125.4(13) . .
N70A C73A N75A 108.0(13) . .
O74A C74A N77A 125.2(11) . .
O74A C74A N72A 124.7(11) . .
N77A C74A N72A 109.5(11) . .
C73A N75A C78A 125.1(12) . .
C73A N75A C76A 111.6(10) . .
C78A N75A C76A 118.4(10) . .
N77A C76A N75A 114.3(9) . .
N77A C76A C71A 101.8(9) . .
N75A C76A C71A 102.4(9) . .
N77A C76A H72A 112.5 . .
N75A C76A H72A 112.5 . .
C71A C76A H72A 112.5 . .
C74A N77A C76A 113.9(10) . .
C74A N77A C79A 122.8(10) . .
C76A N77A C79A 121.3(9) . .
N80A C78A N75A 109.1(10) . .
N80A C78A H73A 109.9 . .
N75A C78A H73A 109.9 . .
N80A C78A H74A 109.9 . .
N75A C78A H74A 109.9 . .
H73A C78A H74A 108.3 . .
N82A C79A N77A 113.3(9) . .
N82A C79A H76A 108.9 . .
N77A C79A H76A 108.9 . .
N82A C79A H75A 108.9 . .
N77A C79A H75A 108.9 . .
H76A C79A H75A 107.7 . .
C83A N80A C81A 114.2(9) . .
C83A N80A C78A 120.9(11) . .
C81A N80A C78A 123.3(10) . .
N82A C81A N80A 114.7(10) . .
N82A C81A C86A 104.2(9) . .
N80A C81A C86A 103.4(9) . .
N82A C81A H81A 111.3 . .
N80A C81A H81A 111.3 . .
C86A C81A H81A 111.3 . .
C84A N82A C81A 114.0(9) . .
C84A N82A C79A 118.8(10) . .
C81A N82A C79A 124.8(9) . .
O83A C83A N80A 129.5(11) . .
O83A C83A N85A 125.1(12) . .
N80A C83A N85A 105.4(11) . .
O84A C84A N82A 127.5(11) . .
O84A C84A N87A 127.1(11) . .
N82A C84A N87A 105.3(10) . .
C83A N85A C86A 113.5(9) . .
C83A N85A C88A 119.9(10) . .
C86A N85A C88A 125.3(9) . .
N87A C86A N85A 115.3(10) . .
N87A C86A C81A 101.7(9) . .
N85A C86A C81A 103.4(9) . .
N87A C86A H82A 111.9 . .
N85A C86A H82A 111.9 . .
C81A C86A H82A 111.9 . .
C84A N87A C86A 114.7(9) . .
C84A N87A C89A 120.5(10) . .
C86A N87A C89A 124.4(9) . .
N10A C88A N85A 115.2(9) . .
N10A C88A H83A 108.5 . .
N85A C88A H83A 108.5 . .
N10A C88A H84A 108.5 . .
N85A C88A H84A 108.5 . .
H83A C88A H84A 107.5 . .
N12A C89A N87A 116.3(10) . .
N12A C89A H85A 108.2 . .
N87A C89A H85A 108.2 . .
N12A C89A H86A 108.2 . .
N87A C89A H86A 108.2 . .
H85A C89A H86A 107.4 . .
C13B N10B C88B 123.2(10) . .
C13B N10B C11B 114.9(9) . .
C88B N10B C11B 122.0(9) . .
N12B C11B N10B 114.3(9) . .
N12B C11B C16B 105.0(9) . .
N10B C11B C16B 102.3(9) . .
N12B C11B H11B 111.5 . .
N10B C11B H11B 111.5 . .
C16B C11B H11B 111.5 . .
C14B N12B C11B 112.4(10) . .
C14B N12B C89B 118.5(11) . .
C11B N12B C89B 122.6(9) . .
O13B C13B N10B 127.9(11) . .
O13B C13B N15B 124.7(11) . .
N10B C13B N15B 106.9(11) . .
O14B C14B N12B 129.9(13) . .
O14B C14B N17B 121.4(11) . .
N12B C14B N17B 108.4(11) . .
C13B N15B C18B 120.2(10) . .
C13B N15B C16B 111.8(9) . .
C18B N15B C16B 121.3(9) . .
N17B C16B N15B 113.5(8) . .
N17B C16B C11B 102.4(9) . .
N15B C16B C11B 102.7(9) . .
N17B C16B H12B 112.5 . .
N15B C16B H12B 112.5 . .
C11B C16B H12B 112.5 . .
C14B N17B C19B 124.6(10) . .
C14B N17B C16B 111.1(9) . .
C19B N17B C16B 124.0(10) . .
N15B C18B N20B 113.7(10) . .
N15B C18B H14B 108.8 . .
N20B C18B H14B 108.8 . .
N15B C18B H13B 108.8 . .
N20B C18B H13B 108.8 . .
H14B C18B H13B 107.7 . .
N17B C19B N22B 115.3(9) . .
N17B C19B H16B 108.5 . .
N22B C19B H16B 108.5 . .
N17B C19B H15B 108.5 . .
N22B C19B H15B 108.5 . .
H16B C19B H15B 107.5 . .
C23B N20B C21B 112.3(9) . .
C23B N20B C18B 122.0(10) . .
C21B N20B C18B 124.5(9) . .
N22B C21B N20B 114.6(9) . .
N22B C21B C26B 105.0(9) . .
N20B C21B C26B 104.7(9) . .
N22B C21B H21B 110.7 . .
N20B C21B H21B 110.7 . .
C26B C21B H21B 110.7 . .
C24B N22B C21B 111.6(9) . .
C24B N22B C19B 122.1(11) . .
C21B N22B C19B 123.8(9) . .
O23B C23B N20B 126.9(10) . .
O23B C23B N25B 124.6(10) . .
N20B C23B N25B 108.4(10) . .
O24B C24B N22B 124.4(12) . .
O24B C24B N27B 129.1(12) . .
N22B C24B N27B 106.4(11) . .
C23B N25B C28B 124.5(11) . .
C23B N25B C26B 111.2(9) . .
C28B N25B C26B 121.8(10) . .
N27B C26B N25B 112.3(9) . .
N27B C26B C21B 103.5(9) . .
N25B C26B C21B 103.3(9) . .
N27B C26B H22B 112.4 . .
N25B C26B H22B 112.4 . .
C21B C26B H22B 112.4 . .
C24B N27B C26B 113.0(9) . .
C24B N27B C29B 118.4(11) . .
C26B N27B C29B 123.2(10) . .
N25B C28B N30B 115.5(11) . .
N25B C28B H24B 108.4 . .
N30B C28B H24B 108.4 . .
N25B C28B H23B 108.4 . .
N30B C28B H23B 108.4 . .
H24B C28B H23B 107.5 . .
N27B C29B N32B 114.4(10) . .
N27B C29B H26B 108.7 . .
N32B C29B H26B 108.7 . .
N27B C29B H25B 108.7 . .
N32B C29B H25B 108.7 . .
H26B C29B H25B 107.6 . .
C33B N30B C31B 113.0(10) . .
C33B N30B C28B 123.6(11) . .
C31B N30B C28B 118.7(9) . .
N30B C31B N32B 113.9(9) . .
N30B C31B C36B 104.0(9) . .
N32B C31B C36B 98.4(9) . .
N30B C31B H31B 113.1 . .
N32B C31B H31B 113.1 . .
C36B C31B H31B 113.1 . .
C34B N32B C29B 123.1(12) . .
C34B N32B C31B 115.4(10) . .
C29B N32B C31B 118.6(10) . .
O33B C33B N30B 127.7(12) . .
O33B C33B N35B 121.8(12) . .
N30B C33B N35B 110.5(12) . .
O34B C34B N32B 127.5(13) . .
O34B C34B N37B 125.1(12) . .
N32B C34B N37B 107.3(13) . .
C33B N35B C36B 112.4(10) . .
C33B N35B C38B 124.3(11) . .
C36B N35B C38B 120.4(9) . .
N37B C36B N35B 115.7(10) . .
N37B C36B C31B 105.3(9) . .
N35B C36B C31B 99.8(9) . .
N37B C36B H32B 111.7 . .
N35B C36B H32B 111.7 . .
C31B C36B H32B 111.7 . .
C34B N37B C36B 113.4(10) . .
C34B N37B C39B 122.0(11) . .
C36B N37B C39B 122.4(10) . .
N40B C38B N35B 115.1(10) . .
N40B C38B H33B 108.5 . .
N35B C38B H33B 108.5 . .
N40B C38B H34B 108.5 . .
N35B C38B H34B 108.5 . .
H33B C38B H34B 107.5 . .
N37B C39B N42B 110.3(9) . .
N37B C39B H35B 109.6 . .
N42B C39B H35B 109.6 . .
N37B C39B H36B 109.6 . .
N42B C39B H36B 109.6 . .
H35B C39B H36B 108.1 . .
C43B N40B C38B 124.5(11) . .
C43B N40B C41B 113.2(9) . .
C38B N40B C41B 120.9(9) . .
N42B C41B N40B 111.1(10) . .
N42B C41B C46B 106.5(10) . .
N40B C41B C46B 98.4(9) . .
N42B C41B H41B 113.2 . .
N40B C41B H41B 113.2 . .
C46B C41B H41B 113.2 . .
C41B N42B C44B 111.6(10) . .
C41B N42B C39B 123.2(10) . .
C44B N42B C39B 117.9(11) . .
O43B C43B N45B 126.9(12) . .
O43B C43B N40B 123.9(12) . .
N45B C43B N40B 109.1(11) . .
O44B C44B N47B 125.7(13) . .
O44B C44B N42B 128.2(13) . .
N47B C44B N42B 105.7(12) . .
C43B N45B C46B 114.0(10) . .
C43B N45B C48B 125.3(11) . .
C46B N45B C48B 119.3(10) . .
N47B C46B N45B 115.3(11) . .
N47B C46B C41B 99.5(9) . .
N45B C46B C41B 105.3(10) . .
N47B C46B H42B 112.0 . .
N45B C46B H42B 112.0 . .
C41B C46B H42B 112.0 . .
C44B N47B C46B 114.8(10) . .
C44B N47B C49B 117.9(11) . .
C46B N47B C49B 122.7(10) . .
N50B C48B N45B 115.5(11) . .
N50B C48B H44B 108.4 . .
N45B C48B H44B 108.4 . .
N50B C48B H43B 108.4 . .
N45B C48B H43B 108.4 . .
H44B C48B H43B 107.5 . .
N52B C49B N47B 112.2(9) . .
N52B C49B H45B 109.2 . .
N47B C49B H45B 109.2 . .
N52B C49B H46B 109.2 . .
N47B C49B H46B 109.2 . .
H45B C49B H46B 107.9 . .
C53B N50B C48B 123.2(11) . .
C53B N50B C51B 110.1(10) . .
C48B N50B C51B 122.0(9) . .
N52B C51B N50B 113.5(10) . .
N52B C51B C56B 103.5(10) . .
N50B C51B C56B 103.5(9) . .
N52B C51B H51B 111.9 . .
N50B C51B H51B 111.9 . .
C56B C51B H51B 111.9 . .
C51B N52B C54B 111.4(10) . .
C51B N52B C49B 127.1(10) . .
C54B N52B C49B 120.5(11) . .
O53B C53B N55B 125.4(12) . .
O53B C53B N50B 123.1(12) . .
N55B C53B N50B 111.3(12) . .
O54B C54B N57B 127.3(13) . .
O54B C54B N52B 123.7(12) . .
N57B C54B N52B 109.0(11) . .
C53B N55B C58B 125.6(11) . .
C53B N55B C56B 113.3(10) . .
C58B N55B C56B 120.2(10) . .
N57B C56B N55B 114.6(9) . .
N57B C56B C51B 103.8(10) . .
N55B C56B C51B 101.2(10) . .
N57B C56B H52B 112.1 . .
N55B C56B H52B 112.1 . .
C51B C56B H52B 112.1 . .
C54B N57B C56B 112.2(10) . .
C54B N57B C59B 122.0(12) . .
C56B N57B C59B 122.5(10) . .
N55B C58B N60B 113.8(10) . .
N55B C58B H54B 108.8 . .
N60B C58B H54B 108.8 . .
N55B C58B H53B 108.8 . .
N60B C58B H53B 108.8 . .
H54B C58B H53B 107.7 . .
N62B C59B N57B 113.4(10) . .
N62B C59B H55B 108.9 . .
N57B C59B H55B 108.9 . .
N62B C59B H56B 108.9 . .
N57B C59B H56B 108.9 . .
H55B C59B H56B 107.7 . .
C63B N60B C61B 113.3(9) . .
C63B N60B C58B 119.5(11) . .
C61B N60B C58B 122.2(9) . .
N62B C61B N60B 114.1(10) . .
N62B C61B C66B 103.0(10) . .
N60B C61B C66B 102.2(9) . .
N62B C61B H61B 112.2 . .
N60B C61B H61B 112.2 . .
C66B C61B H61B 112.2 . .
C64B N62B C59B 125.4(12) . .
C64B N62B C61B 112.7(10) . .
C59B N62B C61B 121.9(10) . .
O63B C63B N60B 130.3(12) . .
O63B C63B N65B 122.4(11) . .
N60B C63B N65B 107.3(12) . .
O64B C64B N62B 125.7(13) . .
O64B C64B N67B 124.0(13) . .
N62B C64B N67B 110.2(13) . .
C63B N65B C66B 113.1(10) . .
C63B N65B C68B 124.2(11) . .
C66B N65B C68B 122.2(10) . .
N65B C66B N67B 114.4(10) . .
N65B C66B C61B 102.6(10) . .
N67B C66B C61B 102.2(9) . .
N65B C66B H62B 112.3 . .
N67B C66B H62B 112.3 . .
C61B C66B H62B 112.3 . .
C64B N67B C69B 121.3(11) . .
C64B N67B C66B 110.7(10) . .
C69B N67B C66B 120.2(10) . .
N70B C68B N65B 113.2(10) . .
N70B C68B H64B 108.9 . .
N65B C68B H64B 108.9 . .
N70B C68B H63B 108.9 . .
N65B C68B H63B 108.9 . .
H64B C68B H63B 107.7 . .
N72B C69B N67B 112.3(11) . .
N72B C69B H65B 109.1 . .
N67B C69B H65B 109.1 . .
N72B C69B H66B 109.1 . .
N67B C69B H66B 109.1 . .
H65B C69B H66B 107.9 . .
C73B N70B C71B 109.6(10) . .
C73B N70B C68B 124.9(12) . .
C71B N70B C68B 120.3(10) . .
N70B C71B N72B 113.3(9) . .
N70B C71B C76B 105.4(10) . .
N72B C71B C76B 101.4(9) . .
N70B C71B H71B 112.0 . .
N72B C71B H71B 112.0 . .
C76B C71B H71B 112.0 . .
C74B N72B C69B 122.0(11) . .
C74B N72B C71B 111.3(9) . .
C69B N72B C71B 119.6(10) . .
O73B C73B N75B 124.4(12) . .
O73B C73B N70B 123.0(12) . .
N75B C73B N70B 112.5(13) . .
O74B C74B N77B 126.2(12) . .
O74B C74B N72B 124.1(12) . .
N77B C74B N72B 109.7(12) . .
C73B N75B C78B 122.7(11) . .
C73B N75B C76B 109.8(10) . .
C78B N75B C76B 120.7(10) . .
N75B C76B N77B 110.7(9) . .
N75B C76B C71B 102.1(10) . .
N77B C76B C71B 105.5(9) . .
N75B C76B H72B 112.6 . .
N77B C76B H72B 112.6 . .
C71B C76B H72B 112.6 . .
C74B N77B C79B 121.7(11) . .
C74B N77B C76B 111.1(10) . .
C79B N77B C76B 120.7(9) . .
N75B C78B N80B 113.0(9) . .
N75B C78B H74B 109.0 . .
N80B C78B H74B 109.0 . .
N75B C78B H73B 109.0 . .
N80B C78B H73B 109.0 . .
H74B C78B H73B 107.8 . .
N82B C79B N77B 110.3(11) . .
N82B C79B H76B 109.6 . .
N77B C79B H76B 109.6 . .
N82B C79B H75B 109.6 . .
N77B C79B H75B 109.6 . .
H76B C79B H75B 108.1 . .
C83B N80B C78B 121.2(10) . .
C83B N80B C81B 114.3(9) . .
C78B N80B C81B 123.8(9) . .
N82B C81B N80B 111.5(10) . .
N82B C81B C86B 103.2(9) . .
N80B C81B C86B 101.6(9) . .
N82B C81B H81B 113.2 . .
N80B C81B H81B 113.2 . .
C86B C81B H81B 113.2 . .
C84B N82B C81B 110.9(10) . .
C84B N82B C79B 118.2(11) . .
C81B N82B C79B 124.1(10) . .
O83B C83B N80B 125.1(11) . .
O83B C83B N85B 127.7(12) . .
N80B C83B N85B 106.6(11) . .
O84B C84B N82B 127.6(12) . .
O84B C84B N87B 123.4(12) . .
N82B C84B N87B 108.9(11) . .
C83B N85B C88B 120.2(11) . .
C83B N85B C86B 112.2(9) . .
C88B N85B C86B 123.7(10) . .
N87B C86B N85B 114.6(10) . .
N87B C86B C81B 105.9(10) . .
N85B C86B C81B 105.1(9) . .
N87B C86B H82B 110.3 . .
N85B C86B H82B 110.3 . .
C81B C86B H82B 110.3 . .
C84B N87B C86B 109.6(10) . .
C84B N87B C89B 123.5(10) . .
C86B N87B C89B 126.8(10) . .
N85B C88B N10B 114.7(9) . .
N85B C88B H84B 108.6 . .
N10B C88B H84B 108.6 . .
N85B C88B H83B 108.6 . .
N10B C88B H83B 108.6 . .
H84B C88B H83B 107.6 . .
N12B C89B N87B 111.9(9) . .
N12B C89B H85B 109.2 . .
N87B C89B H85B 109.2 . .
N12B C89B H86B 109.2 . .
N87B C89B H86B 109.2 . .
H85B C89B H86B 107.9 . .
C2C C1C C7C 113.1(13) . .
C2C C1C C4C 107.7(12) . .
C7C C1C C4C 110.4(13) . .
C2C C1C N1C 106.1(11) . .
C7C C1C N1C 110.9(12) . .
C4C C1C N1C 108.3(12) . .
C1C C2C C3C 106.9(11) . .
C1C C2C H1C 110.4 . .
C3C C2C H1C 110.4 . .
C1C C2C H2C 110.4 . .
C3C C2C H2C 110.4 . .
H1C C2C H2C 108.6 . .
C9C C3C C6C 113.8(12) . .
C9C C3C N2C 110.5(10) . .
C6C C3C N2C 106.6(10) . .
C9C C3C C2C 111.4(10) . .
C6C C3C C2C 107.8(11) . .
N2C C3C C2C 106.3(10) . .
C5C C4C C1C 109.1(13) . .
C5C C4C H4C 109.9 . .
C1C C4C H4C 109.9 . .
C5C C4C H3C 109.9 . .
C1C C4C H3C 109.9 . .
H4C C4C H3C 108.3 . .
C4C C5C C10C 103.2(13) . .
C4C C5C C6C 113.9(13) . .
C10C C5C C6C 107.5(13) . .
C4C C5C H5C 110.7 . .
C10C C5C H5C 110.7 . .
C6C C5C H5C 110.7 . .
C3C C6C C5C 107.9(12) . .
C3C C6C H6C 110.1 . .
C5C C6C H6C 110.1 . .
C3C C6C H7C 110.1 . .
C5C C6C H7C 110.1 . .
H6C C6C H7C 108.4 . .
C1C C7C C8C 106.3(12) . .
C1C C7C H9C 110.5 . .
C8C C7C H9C 110.5 . .
C1C C7C H8C 110.5 . .
C8C C7C H8C 110.5 . .
H9C C7C H8C 108.7 . .
C10C C8C C9C 110.3(12) . .
C10C C8C C7C 108.4(13) . .
C9C C8C C7C 106.0(11) . .
C10C C8C H10C 110.7 . .
C9C C8C H10C 110.7 . .
C7C C8C H10C 110.7 . .
C3C C9C C8C 109.7(12) . .
C3C C9C H12C 109.7 . .
C8C C9C H12C 109.7 . .
C3C C9C H11C 109.7 . .
C8C C9C H11C 109.7 . .
H12C C9C H11C 108.2 . .
C8C C10C C5C 115.8(13) . .
C8C C10C H14C 108.3 . .
C5C C10C H14C 108.3 . .
C8C C10C H13C 108.3 . .
C5C C10C H13C 108.3 . .
H14C C10C H13C 107.4 . .
C11C N1C C12C 108.6(11) . .
C11C N1C C13C 111.5(12) . .
C12C N1C C13C 107.2(11) . .
C11C N1C C1C 111.0(10) . .
C12C N1C C1C 109.2(12) . .
C13C N1C C1C 109.3(11) . .
N1C C11C H15C 109.5 . .
N1C C11C H17C 109.5 . .
H15C C11C H17C 109.5 . .
N1C C11C H16C 109.5 . .
H15C C11C H16C 109.5 . .
H17C C11C H16C 109.5 . .
N1C C12C H20C 109.5 . .
N1C C12C H19C 109.5 . .
H20C C12C H19C 109.5 . .
N1C C12C H18C 109.5 . .
H20C C12C H18C 109.5 . .
H19C C12C H18C 109.5 . .
N1C C13C H21C 109.5 . .
N1C C13C H23C 109.5 . .
H21C C13C H23C 109.5 . .
N1C C13C H22C 109.5 . .
H21C C13C H22C 109.5 . .
H23C C13C H22C 109.5 . .
C23C N2C C22C 108.4(12) . .
C23C N2C C21C 106.7(12) . .
C22C N2C C21C 108.3(13) . .
C23C N2C C3C 110.8(11) . .
C22C N2C C3C 114.5(11) . .
C21C N2C C3C 107.9(11) . .
N2C C21C H24C 109.5 . .
N2C C21C H26C 109.5 . .
H24C C21C H26C 109.5 . .
N2C C21C H25C 109.5 . .
H24C C21C H25C 109.5 . .
H26C C21C H25C 109.5 . .
N2C C22C H28C 109.5 . .
N2C C22C H27C 109.5 . .
H28C C22C H27C 109.5 . .
N2C C22C H29C 109.5 . .
H28C C22C H29C 109.5 . .
H27C C22C H29C 109.5 . .
N2C C23C H32C 109.5 . .
N2C C23C H30C 109.5 . .
H32C C23C H30C 109.5 . .
N2C C23C H31C 109.5 . .
H32C C23C H31C 109.5 . .
H30C C23C H31C 109.5 . .
C7D C1D C2D 105.6(10) . .
C7D C1D N1D 110.8(11) . .
C2D C1D N1D 110.9(10) . .
C7D C1D C4D 112.5(11) . .
C2D C1D C4D 108.3(11) . .
N1D C1D C4D 108.6(10) . .
C3D C2D C1D 110.4(10) . .
C3D C2D H1D 109.6 . .
C1D C2D H1D 109.6 . .
C3D C2D H2D 109.6 . .
C1D C2D H2D 109.6 . .
H1D C2D H2D 108.1 . .
C9D C3D C2D 111.8(12) . .
C9D C3D C6D 111.5(12) . .
C2D C3D C6D 110.1(11) . .
C9D C3D N2D 109.2(11) . .
C2D C3D N2D 107.7(10) . .
C6D C3D N2D 106.3(11) . .
C5D C4D C1D 106.3(11) . .
C5D C4D H11D 110.5 . .
C1D C4D H11D 110.5 . .
C5D C4D H12D 110.5 . .
C1D C4D H12D 110.5 . .
H11D C4D H12D 108.7 . .
C10D C5D C6D 110.2(13) . .
C10D C5D C4D 110.4(14) . .
C6D C5D C4D 112.7(13) . .
C10D C5D H10D 107.8 . .
C6D C5D H10D 107.8 . .
C4D C5D H10D 107.8 . .
C5D C6D C3D 107.1(13) . .
C5D C6D H9D 110.3 . .
C3D C6D H9D 110.3 . .
C5D C6D H8D 110.3 . .
C3D C6D H8D 110.3 . .
H9D C6D H8D 108.5 . .
C1D C7D C8D 105.8(12) . .
C1D C7D H7D 110.6 . .
C8D C7D H7D 110.6 . .
C1D C7D H6D 110.6 . .
C8D C7D H6D 110.6 . .
H7D C7D H6D 108.7 . .
C9D C8D C10D 114.5(16) . .
C9D C8D C7D 109.4(13) . .
C10D C8D C7D 112.0(13) . .
C9D C8D H5D 106.8 . .
C10D C8D H5D 106.8 . .
C7D C8D H5D 106.8 . .
C3D C9D C8D 102.5(12) . .
C3D C9D H4D 111.3 . .
C8D C9D H4D 111.3 . .
C3D C9D H3D 111.3 . .
C8D C9D H3D 111.3 . .
H4D C9D H3D 109.2 . .
C5D C10D C8D 108.1(13) . .
C5D C10D H14D 110.1 . .
C8D C10D H14D 110.1 . .
C5D C10D H13D 110.1 . .
C8D C10D H13D 110.1 . .
H14D C10D H13D 108.4 . .
C12D N1D C13D 107.7(11) . .
C12D N1D C1D 109.6(10) . .
C13D N1D C1D 113.2(9) . .
C12D N1D C11D 107.3(10) . .
C13D N1D C11D 107.5(10) . .
C1D N1D C11D 111.2(10) . .
N1D C11D H25D 109.5 . .
N1D C11D H24D 109.5 . .
H25D C11D H24D 109.5 . .
N1D C11D H26D 109.5 . .
H25D C11D H26D 109.5 . .
H24D C11D H26D 109.5 . .
N1D C12D H28D 109.5 . .
N1D C12D H27D 109.5 . .
H28D C12D H27D 109.5 . .
N1D C12D H29D 109.5 . .
H28D C12D H29D 109.5 . .
H27D C12D H29D 109.5 . .
N1D C13D H31D 109.5 . .
N1D C13D H32D 109.5 . .
H31D C13D H32D 109.5 . .
N1D C13D H30D 109.5 . .
H31D C13D H30D 109.5 . .
H32D C13D H30D 109.5 . .
C23D N2D C21D 105.5(13) . .
C23D N2D C22D 112.3(15) . .
C21D N2D C22D 106.6(14) . .
C23D N2D C3D 110.1(11) . .
C21D N2D C3D 109.8(13) . .
C22D N2D C3D 112.2(11) . .
N2D C21D H16D 109.5 . .
N2D C21D H15D 109.5 . .
H16D C21D H15D 109.5 . .
N2D C21D H17D 109.5 . .
H16D C21D H17D 109.5 . .
H15D C21D H17D 109.5 . .
N2D C22D H18D 109.5 . .
N2D C22D H20D 109.5 . .
H18D C22D H20D 109.5 . .
N2D C22D H19D 109.5 . .
H18D C22D H19D 109.5 . .
H20D C22D H19D 109.5 . .
N2D C23D H22D 109.5 . .
N2D C23D H23D 109.5 . .
H22D C23D H23D 109.5 . .
N2D C23D H21D 109.5 . .
H22D C23D H21D 109.5 . .
H23D C23D H21D 109.5 . .
O30W O2W O1W 116.4(6) . .
O30W O2W O20W 115.0(7) . 4_566
O1W O2W O20W 124.8(6) . 4_566
O22W O5W O23W 138.1(6) . 2_664
O30W O9W O18W 114.9(6) . .
O12W O10W O15W 106.9(5) . .
O12W O10W O16W 107.5(5) . .
O15W O10W O16W 129.0(5) . .
O14W O11W O28W 102.3(5) . .
O34W O12W O10W 127.1(8) . .
O26W O13W O22W 87.4(5) 3_655 3_655
O26W O13W O30W 80.0(5) 3_655 4_466
O22W O13W O30W 122.8(6) 3_655 4_466
O29W O15W O10W 137.6(5) 1_556 .
O26W O17W O27W 137.3(6) . 4
O9W O18W O27W 106.2(5) . 3_655
O9W O18W O3W 100.2(5) . .
O27W O18W O3W 110.4(5) 3_655 .
O26W O21W O30W 81.2(6) 4_456 3_646
O5W O22W O8W 97.8(6) . .
O5W O22W O13W 133.9(7) . 3_645
O8W O22W O13W 86.5(5) . 3_645
O33W O23W O5W 142.6(6) 2_664 2_665
O4W O25W O29W 93.7(5) . .
O17W O26W O21W 94.0(6) . 4_556
O17W O26W O13W 100.7(6) . 3_645
O21W O26W O13W 97.0(6) 4_556 3_645
O18W O27W O17W 116.2(6) 3_645 4_455
O19W O28W O11W 101.3(5) . .
O19W O28W O7W 90.1(5) . .
O11W O28W O7W 111.7(5) . .
O19W O28W O6W 132.3(5) . .
O11W O28W O6W 111.6(4) . .
O7W O28W O6W 107.7(4) . .
O15W O29W O31W 117.3(6) 1_554 .
O15W O29W O25W 131.2(6) 1_554 .
O31W O29W O25W 94.7(5) . .
O9W O30W O2W 117.7(6) . .
O9W O30W O21W 115.1(7) . 3_656
O2W O30W O21W 96.2(6) . 3_656
O9W O30W O13W 135.9(7) . 4_566
O2W O30W O13W 87.9(6) . 4_566
O21W O30W O13W 95.1(6) 3_656 4_566
O12W O34W O32W 128.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I4 I5 2.211(14) .
I5 O35W 1.255(18) .
N10A C13A 1.342(15) .
N10A C11A 1.436(15) .
N10A C88A 1.441(13) .
C11A N12A 1.490(15) .
C11A C16A 1.539(14) .
C11A H11A 1.0000 .
N12A C14A 1.363(14) .
N12A C89A 1.428(14) .
C13A O13A 1.224(14) .
C13A N15A 1.340(14) .
C14A O14A 1.226(14) .
C14A N17A 1.370(15) .
N15A C16A 1.438(15) .
N15A C18A 1.474(14) .
C16A N17A 1.449(15) .
C16A H12A 1.0000 .
N17A C19A 1.460(13) .
C18A N20A 1.504(14) .
C18A H14A 0.9900 .
C18A H13A 0.9900 .
C19A N22A 1.421(14) .
C19A H15A 0.9900 .
C19A H16A 0.9900 .
N20A C23A 1.381(16) .
N20A C21A 1.423(14) .
C21A N22A 1.462(15) .
C21A C26A 1.550(14) .
C21A H21A 1.0000 .
N22A C24A 1.392(14) .
C23A O23A 1.230(15) .
C23A N25A 1.362(15) .
C24A O24A 1.163(14) .
C24A N27A 1.403(15) .
N25A C28A 1.438(15) .
N25A C26A 1.469(14) .
C26A N27A 1.508(14) .
C26A H22A 1.0000 .
N27A C29A 1.419(13) .
C28A N30A 1.446(14) .
C28A H23A 0.9900 .
C28A H24A 0.9900 .
C29A N32A 1.425(14) .
C29A H26A 0.9900 .
C29A H25A 0.9900 .
N30A C33A 1.341(15) .
N30A C31A 1.524(15) .
C31A N32A 1.438(15) .
C31A C36A 1.532(15) .
C31A H31A 1.0000 .
N32A C34A 1.336(15) .
C33A O33A 1.222(15) .
C33A N35A 1.388(15) .
C34A O34A 1.262(16) .
C34A N37A 1.300(16) .
N35A C38A 1.400(14) .
N35A C36A 1.500(15) .
C36A N37A 1.439(15) .
C36A H32A 1.0000 .
N37A C39A 1.449(14) .
C38A N40A 1.446(13) .
C38A H34A 0.9900 .
C38A H33A 0.9900 .
C39A N42A 1.434(13) .
C39A H35A 0.9900 .
C39A H36A 0.9900 .
N40A C43A 1.326(14) .
N40A C41A 1.488(14) .
C41A N42A 1.465(14) .
C41A C46A 1.543(13) .
C41A H41A 1.0000 .
N42A C44A 1.372(15) .
C43A O43A 1.232(15) .
C43A N45A 1.361(15) .
C44A O44A 1.221(14) .
C44A N47A 1.372(14) .
N45A C48A 1.446(13) .
N45A C46A 1.457(14) .
C46A N47A 1.441(15) .
C46A H42A 1.0000 .
N47A C49A 1.464(13) .
C48A N50A 1.459(15) .
C48A H44A 0.9900 .
C48A H43A 0.9900 .
C49A N52A 1.448(12) .
C49A H46A 0.9900 .
C49A H45A 0.9900 .
N50A C53A 1.355(14) .
N50A C51A 1.438(14) .
C51A N52A 1.469(14) .
C51A C56A 1.549(14) .
C51A H51A 1.0000 .
N52A C54A 1.355(15) .
C53A O53A 1.220(14) .
C53A N55A 1.322(14) .
C54A O54A 1.201(14) .
C54A N57A 1.369(14) .
N55A C56A 1.406(15) .
N55A C58A 1.439(12) .
C56A N57A 1.526(14) .
C56A H52A 1.0000 .
N57A C59A 1.394(14) .
C58A N60A 1.474(12) .
C58A H54A 0.9900 .
C58A H53A 0.9900 .
C59A N62A 1.422(14) .
C59A H55A 0.9900 .
C59A H56A 0.9900 .
N60A C63A 1.369(14) .
N60A C61A 1.421(14) .
C61A N62A 1.467(14) .
C61A C66A 1.555(15) .
C61A H61A 1.0000 .
N62A C64A 1.400(15) .
C63A O63A 1.223(14) .
C63A N65A 1.357(15) .
C64A O64A 1.198(14) .
C64A N67A 1.348(14) .
N65A C66A 1.404(15) .
N65A C68A 1.448(13) .
C66A N67A 1.487(14) .
C66A H62A 1.0000 .
N67A C69A 1.433(14) .
C68A N70A 1.462(14) .
C68A H64A 0.9900 .
C68A H63A 0.9900 .
C69A N72A 1.460(13) .
C69A H66A 0.9900 .
C69A H65A 0.9900 .
N70A C73A 1.373(17) .
N70A C71A 1.442(16) .
C71A N72A 1.441(15) .
C71A C76A 1.611(15) .
C71A H71A 1.0000 .
N72A C74A 1.343(14) .
C73A O73A 1.224(16) .
C73A N75A 1.398(16) .
C74A O74A 1.254(14) .
C74A N77A 1.298(14) .
N75A C78A 1.471(14) .
N75A C76A 1.498(15) .
C76A N77A 1.435(15) .
C76A H72A 1.0000 .
N77A C79A 1.459(13) .
C78A N80A 1.440(14) .
C78A H73A 0.9900 .
C78A H74A 0.9900 .
C79A N82A 1.458(13) .
C79A H76A 0.9900 .
C79A H75A 0.9900 .
N80A C83A 1.395(15) .
N80A C81A 1.425(15) .
C81A N82A 1.421(15) .
C81A C86A 1.559(14) .
C81A H81A 1.0000 .
N82A C84A 1.373(14) .
C83A O83A 1.198(15) .
C83A N85A 1.400(14) .
C84A O84A 1.199(14) .
C84A N87A 1.393(14) .
N85A C86A 1.438(14) .
N85A C88A 1.442(13) .
C86A N87A 1.429(14) .
C86A H82A 1.0000 .
N87A C89A 1.463(13) .
C88A H83A 0.9900 .
C88A H84A 0.9900 .
C89A H85A 0.9900 .
C89A H86A 0.9900 .
N10B C13B 1.335(15) .
N10B C88B 1.473(13) .
N10B C11B 1.481(14) .
C11B N12B 1.429(15) .
C11B C16B 1.543(15) .
C11B H11B 1.0000 .
N12B C14B 1.330(14) .
N12B C89B 1.455(14) .
C13B O13B 1.211(14) .
C13B N15B 1.400(14) .
C14B O14B 1.242(15) .
C14B N17B 1.417(15) .
N15B C18B 1.412(14) .
N15B C16B 1.489(14) .
C16B N17B 1.442(14) .
C16B H12B 1.0000 .
N17B C19B 1.424(13) .
C18B N20B 1.473(13) .
C18B H14B 0.9900 .
C18B H13B 0.9900 .
C19B N22B 1.448(13) .
C19B H16B 0.9900 .
C19B H15B 0.9900 .
N20B C23B 1.377(14) .
N20B C21B 1.461(14) .
C21B N22B 1.423(15) .
C21B C26B 1.520(14) .
C21B H21B 1.0000 .
N22B C24B 1.386(15) .
C23B O23B 1.220(13) .
C23B N25B 1.380(13) .
C24B O24B 1.216(14) .
C24B N27B 1.387(15) .
N25B C28B 1.389(14) .
N25B C26B 1.499(15) .
C26B N27B 1.410(14) .
C26B H22B 1.0000 .
N27B C29B 1.439(13) .
C28B N30B 1.431(13) .
C28B H24B 0.9900 .
C28B H23B 0.9900 .
C29B N32B 1.470(14) .
C29B H26B 0.9900 .
C29B H25B 0.9900 .
N30B C33B 1.291(15) .
N30B C31B 1.413(14) .
C31B N32B 1.510(15) .
C31B C36B 1.586(14) .
C31B H31B 1.0000 .
N32B C34B 1.324(16) .
C33B O33B 1.272(16) .
C33B N35B 1.357(15) .
C34B O34B 1.240(16) .
C34B N37B 1.386(16) .
N35B C36B 1.447(15) .
N35B C38B 1.469(14) .
C36B N37B 1.414(15) .
C36B H32B 1.0000 .
N37B C39B 1.465(14) .
C38B N40B 1.418(14) .
C38B H33B 0.9900 .
C38B H34B 0.9900 .
C39B N42B 1.508(14) .
C39B H35B 0.9900 .
C39B H36B 0.9900 .
N40B C43B 1.366(14) .
N40B C41B 1.531(15) .
C41B N42B 1.385(15) .
C41B C46B 1.597(16) .
C41B H41B 1.0000 .
N42B C44B 1.403(16) .
C43B O43B 1.199(15) .
C43B N45B 1.338(15) .
C44B O44B 1.212(15) .
C44B N47B 1.401(15) .
N45B C46B 1.434(16) .
N45B C48B 1.440(14) .
C46B N47B 1.432(16) .
C46B H42B 1.0000 .
N47B C49B 1.482(14) .
C48B N50B 1.414(14) .
C48B H44B 0.9900 .
C48B H43B 0.9900 .
C49B N52B 1.437(14) .
C49B H45B 0.9900 .
C49B H46B 0.9900 .
N50B C53B 1.354(15) .
N50B C51B 1.484(15) .
C51B N52B 1.384(16) .
C51B C56B 1.574(16) .
C51B H51B 1.0000 .
N52B C54B 1.398(16) .
C53B O53B 1.252(15) .
C53B N55B 1.322(16) .
C54B O54B 1.221(15) .
C54B N57B 1.341(15) .
N55B C58B 1.427(14) .
N55B C56B 1.474(15) .
C56B N57B 1.396(16) .
C56B H52B 1.0000 .
N57B C59B 1.449(15) .
C58B N60B 1.464(14) .
C58B H54B 0.9900 .
C58B H53B 0.9900 .
C59B N62B 1.418(13) .
C59B H55B 0.9900 .
C59B H56B 0.9900 .
N60B C63B 1.363(14) .
N60B C61B 1.463(15) .
C61B N62B 1.456(15) .
C61B C66B 1.555(15) .
C61B H61B 1.0000 .
N62B C64B 1.317(17) .
C63B O63B 1.213(15) .
C63B N65B 1.369(16) .
C64B O64B 1.237(16) .
C64B N67B 1.376(16) .
N65B C66B 1.463(16) .
N65B C68B 1.470(14) .
C66B N67B 1.469(16) .
C66B H62B 1.0000 .
N67B C69B 1.466(15) .
C68B N70B 1.462(14) .
C68B H64B 0.9900 .
C68B H63B 0.9900 .
C69B N72B 1.419(15) .
C69B H65B 0.9900 .
C69B H66B 0.9900 .
N70B C73B 1.326(15) .
N70B C71B 1.421(15) .
C71B N72B 1.501(14) .
C71B C76B 1.508(15) .
C71B H71B 1.0000 .
N72B C74B 1.377(16) .
C73B O73B 1.267(16) .
C73B N75B 1.313(16) .
C74B O74B 1.256(16) .
C74B N77B 1.315(15) .
N75B C78B 1.457(14) .
N75B C76B 1.467(15) .
C76B N77B 1.486(14) .
C76B H72B 1.0000 .
N77B C79B 1.452(15) .
C78B N80B 1.466(13) .
C78B H74B 0.9900 .
C78B H73B 0.9900 .
C79B N82B 1.444(16) .
C79B H76B 0.9900 .
C79B H75B 0.9900 .
N80B C83B 1.357(15) .
N80B C81B 1.489(15) .
C81B N82B 1.417(15) .
C81B C86B 1.514(15) .
C81B H81B 1.0000 .
N82B C84B 1.366(16) .
C83B O83B 1.214(14) .
C83B N85B 1.385(15) .
C84B O84B 1.222(15) .
C84B N87B 1.382(15) .
N85B C88B 1.447(14) .
N85B C86B 1.464(15) .
C86B N87B 1.404(15) .
C86B H82B 1.0000 .
N87B C89B 1.459(13) .
C88B H84B 0.9900 .
C88B H83B 0.9900 .
C89B H85B 0.9900 .
C89B H86B 0.9900 .
C1C C2C 1.520(19) .
C1C C7C 1.56(2) .
C1C C4C 1.575(19) .
C1C N1C 1.659(19) .
C2C C3C 1.609(18) .
C2C H1C 0.9900 .
C2C H2C 0.9900 .
C3C C9C 1.480(18) .
C3C C6C 1.482(17) .
C3C N2C 1.573(16) .
C4C C5C 1.52(2) .
C4C H4C 0.9900 .
C4C H3C 0.9900 .
C5C C10C 1.54(2) .
C5C C6C 1.57(2) .
C5C H5C 1.0000 .
C6C H6C 0.9900 .
C6C H7C 0.9900 .
C7C C8C 1.59(2) .
C7C H9C 0.9900 .
C7C H8C 0.9900 .
C8C C10C 1.466(19) .
C8C C9C 1.565(18) .
C8C H10C 1.0000 .
C9C H12C 0.9900 .
C9C H11C 0.9900 .
C10C H14C 0.9900 .
C10C H13C 0.9900 .
N1C C11C 1.503(18) .
N1C C12C 1.534(18) .
N1C C13C 1.614(19) .
C11C H15C 0.9800 .
C11C H17C 0.9800 .
C11C H16C 0.9800 .
C12C H20C 0.9800 .
C12C H19C 0.9800 .
C12C H18C 0.9800 .
C13C H21C 0.9800 .
C13C H23C 0.9800 .
C13C H22C 0.9800 .
N2C C23C 1.483(19) .
N2C C22C 1.502(19) .
N2C C21C 1.520(17) .
C21C H24C 0.9800 .
C21C H26C 0.9800 .
C21C H25C 0.9800 .
C22C H28C 0.9800 .
C22C H27C 0.9800 .
C22C H29C 0.9800 .
C23C H32C 0.9800 .
C23C H30C 0.9800 .
C23C H31C 0.9800 .
C1D C7D 1.521(17) .
C1D C2D 1.545(16) .
C1D N1D 1.558(17) .
C1D C4D 1.621(18) .
C2D C3D 1.523(18) .
C2D H1D 0.9900 .
C2D H2D 0.9900 .
C3D C9D 1.519(18) .
C3D C6D 1.550(19) .
C3D N2D 1.588(17) .
C4D C5D 1.54(2) .
C4D H11D 0.9900 .
C4D H12D 0.9900 .
C5D C10D 1.46(2) .
C5D C6D 1.520(19) .
C5D H10D 1.0000 .
C6D H9D 0.9900 .
C6D H8D 0.9900 .
C7D C8D 1.59(2) .
C7D H7D 0.9900 .
C7D H6D 0.9900 .
C8D C9D 1.522(19) .
C8D C10D 1.52(2) .
C8D H5D 1.0000 .
C9D H4D 0.9900 .
C9D H3D 0.9900 .
C10D H14D 0.9900 .
C10D H13D 0.9900 .
N1D C12D 1.529(17) .
N1D C13D 1.545(16) .
N1D C11D 1.565(15) .
C11D H25D 0.9800 .
C11D H24D 0.9800 .
C11D H26D 0.9800 .
C12D H28D 0.9800 .
C12D H27D 0.9800 .
C12D H29D 0.9800 .
C13D H31D 0.9800 .
C13D H32D 0.9800 .
C13D H30D 0.9800 .
N2D C23D 1.43(2) .
N2D C21D 1.47(2) .
N2D C22D 1.48(2) .
C21D H16D 0.9800 .
C21D H15D 0.9800 .
C21D H17D 0.9800 .
C22D H18D 0.9800 .
C22D H20D 0.9800 .
C22D H19D 0.9800 .
C23D H22D 0.9800 .
C23D H23D 0.9800 .
C23D H21D 0.9800 .
O1W O2W 2.736(18) .
O2W O30W 2.64(2) .
O2W O20W 2.771(17) 4_566
O3W O18W 2.823(15) .
O4W O25W 2.801(15) .
O5W O22W 2.715(19) .
O5W O23W 2.910(18) 2_664
O6W O28W 3.035(15) .
O7W O28W 2.869(14) .
O8W O22W 2.79(2) .
O9W O30W 2.58(2) .
O9W O18W 2.695(17) .
O10W O12W 2.699(16) .
O10W O15W 2.823(15) .
O10W O16W 2.959(14) .
O11W O14W 2.804(16) .
O11W O28W 2.835(15) .
O12W O34W 2.46(2) .
O13W O26W 2.85(2) 3_655
O13W O22W 2.86(2) 3_655
O13W O30W 2.89(2) 4_466
O15W O29W 2.734(16) 1_556
O17W O26W 2.77(2) .
O17W O27W 2.830(19) 4
O18W O27W 2.783(15) 3_655
O19W O28W 2.697(16) .
O20W O2W 2.771(17) 4_466
O21W O26W 2.81(2) 4_456
O21W O30W 2.86(2) 3_646
O22W O13W 2.864(19) 3_645
O23W O33W 2.736(16) 2_664
O23W O5W 2.910(18) 2_665
O25W O29W 2.857(18) .
O26W O21W 2.81(2) 4_556
O26W O13W 2.85(2) 3_645
O27W O18W 2.783(15) 3_645
O27W O17W 2.830(19) 4_455
O29W O15W 2.734(16) 1_554
O29W O31W 2.79(2) .
O30W O21W 2.86(2) 3_656
O30W O13W 2.89(2) 4_566
O32W O34W 2.78(3) .
O33W O23W 2.736(16) 2_665
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_4
C13A N10A C11A N12A -106.8(11) . .
C88A N10A C11A N12A 77.1(13) . .
C13A N10A C11A C16A 5.5(12) . .
C88A N10A C11A C16A -170.6(9) . .
N10A C11A N12A C14A 123.3(10) . .
C16A C11A N12A C14A 12.1(12) . .
N10A C11A N12A C89A -82.6(13) . .
C16A C11A N12A C89A 166.1(9) . .
C11A N10A C13A O13A -177.5(11) . .
C88A N10A C13A O13A -1.3(18) . .
C11A N10A C13A N15A 1.5(13) . .
C88A N10A C13A N15A 177.7(9) . .
C89A N12A C14A O14A 18.3(17) . .
C11A N12A C14A O14A 172.5(11) . .
C89A N12A C14A N17A -163.8(9) . .
C11A N12A C14A N17A -9.5(12) . .
O13A C13A N15A C16A 170.3(11) . .
N10A C13A N15A C16A -8.7(13) . .
O13A C13A N15A C18A 25.6(17) . .
N10A C13A N15A C18A -153.3(10) . .
C13A N15A C16A N17A 120.5(10) . .
C18A N15A C16A N17A -94.3(11) . .
C13A N15A C16A C11A 11.5(12) . .
C18A N15A C16A C11A 156.8(9) . .
N10A C11A C16A N15A -9.7(11) . .
N12A C11A C16A N15A 109.8(10) . .
N10A C11A C16A N17A -128.7(9) . .
N12A C11A C16A N17A -9.3(11) . .
O14A C14A N17A C16A -179.1(11) . .
N12A C14A N17A C16A 3.0(13) . .
O14A C14A N17A C19A -3.5(19) . .
N12A C14A N17A C19A 178.6(9) . .
N15A C16A N17A C14A -105.6(11) . .
C11A C16A N17A C14A 4.4(12) . .
N15A C16A N17A C19A 78.6(12) . .
C11A C16A N17A C19A -171.4(9) . .
C13A N15A C18A N20A -125.8(11) . .
C16A N15A C18A N20A 91.7(11) . .
C14A N17A C19A N22A 106.3(13) . .
C16A N17A C19A N22A -78.3(13) . .
N15A C18A N20A C23A 112.4(12) . .
N15A C18A N20A C21A -82.1(13) . .
C23A N20A C21A N22A -111.1(11) . .
C18A N20A C21A N22A 82.2(12) . .
C23A N20A C21A C26A 0.7(13) . .
C18A N20A C21A C26A -166.0(9) . .
N17A C19A N22A C24A -122.4(11) . .
N17A C19A N22A C21A 93.2(12) . .
N20A C21A N22A C24A 120.9(10) . .
C26A C21A N22A C24A 10.4(12) . .
N20A C21A N22A C19A -92.7(11) . .
C26A C21A N22A C19A 156.8(9) . .
C21A N20A C23A O23A -179.1(12) . .
C18A N20A C23A O23A -12(2) . .
C21A N20A C23A N25A 6.5(14) . .
C18A N20A C23A N25A 173.2(10) . .
C19A N22A C24A O24A 23.7(18) . .
C21A N22A C24A O24A 170.3(12) . .
C19A N22A C24A N27A -155.9(9) . .
C21A N22A C24A N27A -9.3(13) . .
O23A C23A N25A C28A 27.9(19) . .
N20A C23A N25A C28A -157.6(10) . .
O23A C23A N25A C26A 174.1(12) . .
N20A C23A N25A C26A -11.4(13) . .
C23A N25A C26A N27A 121.2(10) . .
C28A N25A C26A N27A -92.1(12) . .
C23A N25A C26A C21A 11.5(12) . .
C28A N25A C26A C21A 158.2(10) . .
N20A C21A C26A N25A -7.0(11) . .
N22A C21A C26A N25A 110.1(9) . .
N20A C21A C26A N27A -124.0(9) . .
N22A C21A C26A N27A -7.0(10) . .
O24A C24A N27A C29A -13.2(18) . .
N22A C24A N27A C29A 166.4(10) . .
O24A C24A N27A C26A -175.4(11) . .
N22A C24A N27A C26A 4.2(12) . .
N25A C26A N27A C24A -108.6(10) . .
C21A C26A N27A C24A 2.0(11) . .
N25A C26A N27A C29A 88.3(12) . .
C21A C26A N27A C29A -161.1(10) . .
C23A N25A C28A N30A -130.3(12) . .
C26A N25A C28A N30A 86.3(12) . .
C24A N27A C29A N32A 119.2(12) . .
C26A N27A C29A N32A -80.0(13) . .
N25A C28A N30A C33A 129.5(12) . .
N25A C28A N30A C31A -82.9(13) . .
C33A N30A C31A N32A -121.0(11) . .
C28A N30A C31A N32A 88.2(13) . .
C33A N30A C31A C36A -10.4(13) . .
C28A N30A C31A C36A -161.2(10) . .
N27A C29A N32A C34A -120.7(13) . .
N27A C29A N32A C31A 84.3(13) . .
N30A C31A N32A C34A 111.3(11) . .
C36A C31A N32A C34A 0.6(12) . .
N30A C31A N32A C29A -90.4(12) . .
C36A C31A N32A C29A 158.9(10) . .
C28A N30A C33A O33A -19(2) . .
C31A N30A C33A O33A -169.5(12) . .
C28A N30A C33A N35A 163.1(10) . .
C31A N30A C33A N35A 13.0(14) . .
C29A N32A C34A O34A 13.2(19) . .
C31A N32A C34A O34A 170.9(11) . .
C29A N32A C34A N37A -162.8(10) . .
C31A N32A C34A N37A -5.1(14) . .
O33A C33A N35A C38A 6(2) . .
N30A C33A N35A C38A -176.8(10) . .
O33A C33A N35A C36A 172.2(12) . .
N30A C33A N35A C36A -10.3(14) . .
C33A N35A C36A N37A 114.1(11) . .
C38A N35A C36A N37A -78.9(14) . .
C33A N35A C36A C31A 3.3(13) . .
C38A N35A C36A C31A 170.4(10) . .
N32A C31A C36A N37A 3.4(11) . .
N30A C31A C36A N37A -113.5(10) . .
N32A C31A C36A N35A 120.9(10) . .
N30A C31A C36A N35A 3.9(12) . .
O34A C34A N37A C36A -168.3(12) . .
N32A C34A N37A C36A 7.6(14) . .
O34A C34A N37A C39A -14.9(19) . .
N32A C34A N37A C39A 161.0(10) . .
N35A C36A N37A C34A -117.2(11) . .
C31A C36A N37A C34A -6.6(13) . .
N35A C36A N37A C39A 87.8(12) . .
C31A C36A N37A C39A -161.6(9) . .
C33A N35A C38A N40A -111.2(13) . .
C36A N35A C38A N40A 83.6(13) . .
C34A N37A C39A N42A 115.0(13) . .
C36A N37A C39A N42A -93.8(12) . .
N35A C38A N40A C43A 114.6(12) . .
N35A C38A N40A C41A -94.0(12) . .
C43A N40A C41A N42A -119.7(10) . .
C38A N40A C41A N42A 85.9(12) . .
C43A N40A C41A C46A -9.7(12) . .
C38A N40A C41A C46A -164.1(9) . .
N37A C39A N42A C44A -99.3(14) . .
N37A C39A N42A C41A 81.5(14) . .
N40A C41A N42A C44A 106.4(10) . .
C46A C41A N42A C44A -3.2(13) . .
N40A C41A N42A C39A -74.4(13) . .
C46A C41A N42A C39A 176.0(10) . .
C38A N40A C43A O43A -20(2) . .
C41A N40A C43A O43A -174.3(12) . .
C38A N40A C43A N45A 162.4(10) . .
C41A N40A C43A N45A 8.5(14) . .
C39A N42A C44A O44A 3.6(19) . .
C41A N42A C44A O44A -177.2(11) . .
C39A N42A C44A N47A 178.9(10) . .
C41A N42A C44A N47A -1.9(13) . .
O43A C43A N45A C48A 7(2) . .
N40A C43A N45A C48A -175.8(11) . .
O43A C43A N45A C46A 179.3(11) . .
N40A C43A N45A C46A -3.3(15) . .
C43A N45A C46A N47A 108.2(11) . .
C48A N45A C46A N47A -78.9(12) . .
C43A N45A C46A C41A -2.9(13) . .
C48A N45A C46A C41A 170.0(10) . .
N42A C41A C46A N47A 6.7(11) . .
N40A C41A C46A N47A -110.7(9) . .
N42A C41A C46A N45A 124.5(9) . .
N40A C41A C46A N45A 7.1(11) . .
O44A C44A N47A C46A -178.0(11) . .
N42A C44A N47A C46A 6.9(13) . .
O44A C44A N47A C49A -23.8(18) . .
N42A C44A N47A C49A 161.1(9) . .
N45A C46A N47A C44A -120.0(10) . .
C41A C46A N47A C44A -8.6(12) . .
N45A C46A N47A C49A 87.9(12) . .
C41A C46A N47A C49A -160.8(10) . .
C43A N45A C48A N50A -105.4(14) . .
C46A N45A C48A N50A 82.9(14) . .
C44A N47A C49A N52A 120.1(11) . .
C46A N47A C49A N52A -88.7(12) . .
N45A C48A N50A C53A 122.7(12) . .
N45A C48A N50A C51A -89.2(13) . .
C53A N50A C51A N52A -123.6(10) . .
C48A N50A C51A N52A 85.0(12) . .
C53A N50A C51A C56A -10.6(11) . .
C48A N50A C51A C56A -162.1(9) . .
N47A C49A N52A C54A -111.3(12) . .
N47A C49A N52A C51A 78.6(12) . .
N50A C51A N52A C54A 110.4(11) . .
C56A C51A N52A C54A -1.9(12) . .
N50A C51A N52A C49A -78.6(12) . .
C56A C51A N52A C49A 169.1(9) . .
C51A N50A C53A O53A -174.2(10) . .
C48A N50A C53A O53A -23.1(17) . .
C51A N50A C53A N55A 10.9(13) . .
C48A N50A C53A N55A 162.0(10) . .
C49A N52A C54A O54A 8.6(18) . .
C51A N52A C54A O54A 179.7(11) . .
C49A N52A C54A N57A -176.4(9) . .
C51A N52A C54A N57A -5.3(13) . .
O53A C53A N55A C56A 179.0(11) . .
N50A C53A N55A C56A -6.3(13) . .
O53A C53A N55A C58A 8.6(18) . .
N50A C53A N55A C58A -176.7(9) . .
C53A N55A C56A N57A 108.5(11) . .
C58A N55A C56A N57A -81.3(12) . .
C53A N55A C56A C51A -0.5(12) . .
C58A N55A C56A C51A 169.7(9) . .
N50A C51A C56A N55A 6.6(11) . .
N52A C51A C56A N55A 126.8(9) . .
N50A C51A C56A N57A -112.9(9) . .
N52A C51A C56A N57A 7.3(10) . .
O54A C54A N57A C59A -23.0(17) . .
N52A C54A N57A C59A 161.8(10) . .
O54A C54A N57A C56A -174.2(11) . .
N52A C54A N57A C56A 10.6(12) . .
N55A C56A N57A C54A -120.7(10) . .
C51A C56A N57A C54A -11.0(11) . .
N55A C56A N57A C59A 86.2(13) . .
C51A C56A N57A C59A -164.1(9) . .
C53A N55A C58A N60A -113.6(12) . .
C56A N55A C58A N60A 76.9(13) . .
C54A N57A C59A N62A 121.3(12) . .
C56A N57A C59A N62A -89.3(12) . .
N55A C58A N60A C63A 110.5(11) . .
N55A C58A N60A C61A -82.1(12) . .
C63A N60A C61A N62A -108.2(11) . .
C58A N60A C61A N62A 83.6(12) . .
C63A N60A C61A C66A 3.6(12) . .
C58A N60A C61A C66A -164.7(9) . .
N57A C59A N62A C64A -113.6(13) . .
N57A C59A N62A C61A 82.7(14) . .
N60A C61A N62A C64A 118.4(11) . .
C66A C61A N62A C64A 7.3(12) . .
N60A C61A N62A C59A -75.7(13) . .
C66A C61A N62A C59A 173.2(10) . .
C61A N60A C63A O63A -177.4(10) . .
C58A N60A C63A O63A -8.4(17) . .
C61A N60A C63A N65A 2.2(13) . .
C58A N60A C63A N65A 171.2(9) . .
C59A N62A C64A O64A 7(2) . .
C61A N62A C64A O64A 171.8(11) . .
C59A N62A C64A N67A -169.9(10) . .
C61A N62A C64A N67A -5.0(14) . .
O63A C63A N65A C66A 171.6(11) . .
N60A C63A N65A C66A -8.0(13) . .
O63A C63A N65A C68A 16.3(18) . .
N60A C63A N65A C68A -163.3(10) . .
C63A N65A C66A N67A 121.3(11) . .
C68A N65A C66A N67A -83.9(13) . .
C63A N65A C66A C61A 9.8(13) . .
C68A N65A C66A C61A 164.6(10) . .
N60A C61A C66A N65A -7.7(11) . .
N62A C61A C66A N65A 113.4(10) . .
N60A C61A C66A N67A -127.7(9) . .
N62A C61A C66A N67A -6.6(11) . .
O64A C64A N67A C69A -16.5(19) . .
N62A C64A N67A C69A 160.2(10) . .
O64A C64A N67A C66A -176.6(12) . .
N62A C64A N67A C66A 0.2(14) . .
N65A C66A N67A C64A -107.7(11) . .
C61A C66A N67A C64A 4.2(12) . .
N65A C66A N67A C69A 91.8(13) . .
C61A C66A N67A C69A -156.2(9) . .
C63A N65A C68A N70A -131.5(11) . .
C66A N65A C68A N70A 75.5(14) . .
C64A N67A C69A N72A 118.4(12) . .
C66A N67A C69A N72A -83.1(12) . .
N65A C68A N70A C73A 128.6(12) . .
N65A C68A N70A C71A -84.0(13) . .
C73A N70A C71A N72A -115.0(12) . .
C68A N70A C71A N72A 96.8(12) . .
C73A N70A C71A C76A -8.4(14) . .
C68A N70A C71A C76A -156.6(10) . .
N70A C71A N72A C74A 113.0(11) . .
C76A C71A N72A C74A 5.0(12) . .
N70A C71A N72A C69A -88.3(12) . .
C76A C71A N72A C69A 163.6(9) . .
N67A C69A N72A C74A -125.8(11) . .
N67A C69A N72A C71A 77.8(12) . .
C71A N70A C73A O73A -175.2(13) . .
C68A N70A C73A O73A -26.3(19) . .
C71A N70A C73A N75A 10.2(15) . .
C68A N70A C73A N75A 159.1(10) . .
C71A N72A C74A O74A 178.4(11) . .
C69A N72A C74A O74A 20.8(17) . .
C71A N72A C74A N77A -9.9(14) . .
C69A N72A C74A N77A -167.5(9) . .
O73A C73A N75A C78A 24(2) . .
N70A C73A N75A C78A -161.7(11) . .
O73A C73A N75A C76A 178.0(13) . .
N70A C73A N75A C76A -7.3(14) . .
C73A N75A C76A N77A 111.4(11) . .
C78A N75A C76A N77A -92.3(12) . .
C73A N75A C76A C71A 2.2(12) . .
C78A N75A C76A C71A 158.5(10) . .
N72A C71A C76A N77A 1.1(11) . .
N70A C71A C76A N77A -115.1(10) . .
N72A C71A C76A N75A 119.6(10) . .
N70A C71A C76A N75A 3.4(11) . .
O74A C74A N77A C76A -177.5(11) . .
N72A C74A N77A C76A 10.8(14) . .
O74A C74A N77A C79A -13.5(18) . .
N72A C74A N77A C79A 174.9(9) . .
N75A C76A N77A C74A -116.8(11) . .
C71A C76A N77A C74A -7.2(13) . .
N75A C76A N77A C79A 78.9(13) . .
C71A C76A N77A C79A -171.5(9) . .
C73A N75A C78A N80A -113.5(13) . .
C76A N75A C78A N80A 93.6(12) . .
C74A N77A C79A N82A 119.6(12) . .
C76A N77A C79A N82A -77.5(13) . .
N75A C78A N80A C83A 110.8(12) . .
N75A C78A N80A C81A -84.3(14) . .
C83A N80A C81A N82A -115.5(11) . .
C78A N80A C81A N82A 78.7(14) . .
C83A N80A C81A C86A -2.7(13) . .
C78A N80A C81A C86A -168.4(10) . .
N80A C81A N82A C84A 111.8(11) . .
C86A C81A N82A C84A -0.6(13) . .
N80A C81A N82A C79A -86.1(14) . .
C86A C81A N82A C79A 161.6(10) . .
N77A C79A N82A C84A -110.0(11) . .
N77A C79A N82A C81A 88.6(13) . .
C81A N80A C83A O83A -176.4(13) . .
C78A N80A C83A O83A -10(2) . .
C81A N80A C83A N85A 3.3(14) . .
C78A N80A C83A N85A 169.5(10) . .
C81A N82A C84A O84A 177.5(12) . .
C79A N82A C84A O84A 14.2(18) . .
C81A N82A C84A N87A -0.5(13) . .
C79A N82A C84A N87A -163.8(10) . .
O83A C83A N85A C86A 177.2(12) . .
N80A C83A N85A C86A -2.6(13) . .
O83A C83A N85A C88A 9.7(18) . .
N80A C83A N85A C88A -170.0(9) . .
C83A N85A C86A N87A 111.1(10) . .
C88A N85A C86A N87A -82.2(13) . .
C83A N85A C86A C81A 1.0(13) . .
C88A N85A C86A C81A 167.6(10) . .
N82A C81A C86A N87A 1.3(12) . .
N80A C81A C86A N87A -119.0(10) . .
N82A C81A C86A N85A 121.2(10) . .
N80A C81A C86A N85A 0.9(12) . .
O84A C84A N87A C86A -176.5(12) . .
N82A C84A N87A C86A 1.5(14) . .
O84A C84A N87A C89A -3.1(19) . .
N82A C84A N87A C89A 174.8(10) . .
N85A C86A N87A C84A -112.8(11) . .
C81A C86A N87A C84A -1.7(13) . .
N85A C86A N87A C89A 74.1(14) . .
C81A C86A N87A C89A -174.8(10) . .
C13A N10A C88A N85A 105.0(13) . .
C11A N10A C88A N85A -79.3(13) . .
C83A N85A C88A N10A -108.9(12) . .
C86A N85A C88A N10A 85.3(14) . .
C14A N12A C89A N87A -122.5(11) . .
C11A N12A C89A N87A 86.2(12) . .
C84A N87A C89A N12A 107.8(12) . .
C86A N87A C89A N12A -79.5(14) . .
C13B N10B C11B N12B -110.1(11) . .
C88B N10B C11B N12B 71.1(12) . .
C13B N10B C11B C16B 2.8(12) . .
C88B N10B C11B C16B -176.0(9) . .
N10B C11B N12B C14B 119.6(11) . .
C16B C11B N12B C14B 8.3(13) . .
N10B C11B N12B C89B -89.2(12) . .
C16B C11B N12B C89B 159.5(9) . .
C88B N10B C13B O13B -4.8(19) . .
C11B N10B C13B O13B 176.5(11) . .
C88B N10B C13B N15B -176.4(9) . .
C11B N10B C13B N15B 4.9(13) . .
C11B N12B C14B O14B 168.5(13) . .
C89B N12B C14B O14B 16.0(19) . .
C11B N12B C14B N17B -6.1(13) . .
C89B N12B C14B N17B -158.6(9) . .
O13B C13B N15B C18B 25.5(17) . .
N10B C13B N15B C18B -162.5(9) . .
O13B C13B N15B C16B 177.0(11) . .
N10B C13B N15B C16B -11.1(13) . .
C13B N15B C16B N17B 122.2(10) . .
C18B N15B C16B N17B -86.7(13) . .
C13B N15B C16B C11B 12.4(12) . .
C18B N15B C16B C11B 163.5(9) . .
N12B C11B C16B N17B -6.8(11) . .
N10B C11B C16B N17B -126.5(9) . .
N12B C11B C16B N15B 111.1(9) . .
N10B C11B C16B N15B -8.6(10) . .
O14B C14B N17B C19B 0.3(18) . .
N12B C14B N17B C19B 175.5(10) . .
O14B C14B N17B C16B -174.0(11) . .
N12B C14B N17B C16B 1.2(13) . .
N15B C16B N17B C14B -106.3(11) . .
C11B C16B N17B C14B 3.7(12) . .
N15B C16B N17B C19B 79.3(13) . .
C11B C16B N17B C19B -170.7(9) . .
C13B N15B C18B N20B -123.1(11) . .
C16B N15B C18B N20B 88.2(12) . .
C14B N17B C19B N22B 105.8(13) . .
C16B N17B C19B N22B -80.6(13) . .
N15B C18B N20B C23B 113.3(12) . .
N15B C18B N20B C21B -80.3(14) . .
C23B N20B C21B N22B -116.2(11) . .
C18B N20B C21B N22B 76.3(13) . .
C23B N20B C21B C26B -1.7(13) . .
C18B N20B C21B C26B -169.2(10) . .
N20B C21B N22B C24B 114.9(10) . .
C26B C21B N22B C24B 0.6(12) . .
N20B C21B N22B C19B -82.9(12) . .
C26B C21B N22B C19B 162.8(9) . .
N17B C19B N22B C24B -113.4(12) . .
N17B C19B N22B C21B 86.2(13) . .
C21B N20B C23B O23B -176.1(11) . .
C18B N20B C23B O23B -8.3(19) . .
C21B N20B C23B N25B 2.9(14) . .
C18B N20B C23B N25B 170.8(10) . .
C21B N22B C24B O24B 172.1(12) . .
C19B N22B C24B O24B 9.6(19) . .
C21B N22B C24B N27B -4.7(13) . .
C19B N22B C24B N27B -167.2(10) . .
O23B C23B N25B C28B 13.5(19) . .
N20B C23B N25B C28B -165.5(11) . .
O23B C23B N25B C26B 176.1(11) . .
N20B C23B N25B C26B -3.0(13) . .
C23B N25B C26B N27B 112.7(10) . .
C28B N25B C26B N27B -84.2(13) . .
C23B N25B C26B C21B 1.9(12) . .
C28B N25B C26B C21B 165.0(11) . .
N22B C21B C26B N27B 3.7(11) . .
N20B C21B C26B N27B -117.3(10) . .
N22B C21B C26B N25B 120.9(9) . .
N20B C21B C26B N25B -0.1(11) . .
O24B C24B N27B C26B -169.2(13) . .
N22B C24B N27B C26B 7.5(14) . .
O24B C24B N27B C29B -14(2) . .
N22B C24B N27B C29B 162.5(10) . .
N25B C26B N27B C24B -117.7(11) . .
C21B C26B N27B C24B -6.9(13) . .
N25B C26B N27B C29B 88.7(13) . .
C21B C26B N27B C29B -160.5(10) . .
C23B N25B C28B N30B -117.1(12) . .
C26B N25B C28B N30B 82.1(13) . .
C24B N27B C29B N32B 122.2(12) . .
C26B N27B C29B N32B -85.5(14) . .
N25B C28B N30B C33B 119.6(13) . .
N25B C28B N30B C31B -86.5(13) . .
C33B N30B C31B N32B -111.6(12) . .
C28B N30B C31B N32B 91.8(12) . .
C33B N30B C31B C36B -5.6(14) . .
C28B N30B C31B C36B -162.2(10) . .
N27B C29B N32B C34B -122.6(13) . .
N27B C29B N32B C31B 77.2(13) . .
N30B C31B N32B C34B 112.0(11) . .
C36B C31B N32B C34B 2.5(12) . .
N30B C31B N32B C29B -86.4(12) . .
C36B C31B N32B C29B 164.2(9) . .
C31B N30B C33B O33B -173.6(13) . .
C28B N30B C33B O33B -18(2) . .
C31B N30B C33B N35B 5.7(15) . .
C28B N30B C33B N35B 161.0(10) . .
C29B N32B C34B O34B 19(2) . .
C31B N32B C34B O34B 179.8(12) . .
C29B N32B C34B N37B -165.1(10) . .
C31B N32B C34B N37B -4.4(14) . .
O33B C33B N35B C36B 176.1(12) . .
N30B C33B N35B C36B -3.2(15) . .
O33B C33B N35B C38B 15.5(19) . .
N30B C33B N35B C38B -163.8(11) . .
C33B N35B C36B N37B 112.1(12) . .
C38B N35B C36B N37B -86.5(13) . .
C33B N35B C36B C31B -0.3(13) . .
C38B N35B C36B C31B 161.2(10) . .
N30B C31B C36B N37B -117.0(10) . .
N32B C31B C36B N37B 0.3(11) . .
N30B C31B C36B N35B 3.2(12) . .
N32B C31B C36B N35B 120.5(9) . .
O34B C34B N37B C36B -179.5(12) . .
N32B C34B N37B C36B 4.5(14) . .
O34B C34B N37B C39B -16.0(19) . .
N32B C34B N37B C39B 168.1(10) . .
N35B C36B N37B C34B -112.0(11) . .
C31B C36B N37B C34B -2.9(13) . .
N35B C36B N37B C39B 84.6(13) . .
C31B C36B N37B C39B -166.3(9) . .
C33B N35B C38B N40B -114.6(13) . .
C36B N35B C38B N40B 86.2(13) . .
C34B N37B C39B N42B 118.0(12) . .
C36B N37B C39B N42B -79.9(13) . .
N35B C38B N40B C43B 112.7(13) . .
N35B C38B N40B C41B -81.9(13) . .
C43B N40B C41B N42B -111.4(11) . .
C38B N40B C41B N42B 81.7(13) . .
C43B N40B C41B C46B 0.1(12) . .
C38B N40B C41B C46B -166.9(10) . .
N40B C41B N42B C44B 119.0(11) . .
C46B C41B N42B C44B 12.9(14) . .
N40B C41B N42B C39B -91.7(13) . .
C46B C41B N42B C39B 162.2(10) . .
N37B C39B N42B C41B 90.5(14) . .
N37B C39B N42B C44B -122.0(12) . .
C38B N40B C43B O43B -8.7(19) . .
C41B N40B C43B O43B -175.1(12) . .
C38B N40B C43B N45B 168.2(10) . .
C41B N40B C43B N45B 1.7(14) . .
C41B N42B C44B O44B 172.7(14) . .
C39B N42B C44B O44B 22(2) . .
C41B N42B C44B N47B -14.3(14) . .
C39B N42B C44B N47B -165.4(10) . .
O43B C43B N45B C46B 173.6(13) . .
N40B C43B N45B C46B -3.1(15) . .
O43B C43B N45B C48B 7(2) . .
N40B C43B N45B C48B -169.4(10) . .
C43B N45B C46B N47B 111.6(12) . .
C48B N45B C46B N47B -81.2(14) . .
C43B N45B C46B C41B 3.0(14) . .
C48B N45B C46B C41B 170.2(10) . .
N42B C41B C46B N47B -6.2(13) . .
N40B C41B C46B N47B -121.3(9) . .
N42B C41B C46B N45B 113.4(11) . .
N40B C41B C46B N45B -1.7(11) . .
O44B C44B N47B C46B -176.8(13) . .
N42B C44B N47B C46B 10.0(15) . .
O44B C44B N47B C49B -20.0(19) . .
N42B C44B N47B C49B 166.8(10) . .
N45B C46B N47B C44B -114.4(12) . .
C41B C46B N47B C44B -2.4(14) . .
N45B C46B N47B C49B 90.0(13) . .
C41B C46B N47B C49B -157.9(10) . .
C43B N45B C48B N50B -113.8(14) . .
C46B N45B C48B N50B 80.6(14) . .
C44B N47B C49B N52B 122.5(12) . .
C46B N47B C49B N52B -82.7(13) . .
N45B C48B N50B C53B 118.1(12) . .
N45B C48B N50B C51B -88.5(13) . .
C53B N50B C51B N52B -118.1(11) . .
C48B N50B C51B N52B 85.4(14) . .
C53B N50B C51B C56B -6.6(12) . .
C48B N50B C51B C56B -163.1(10) . .
N50B C51B N52B C54B 111.2(11) . .
C56B C51B N52B C54B -0.3(13) . .
N50B C51B N52B C49B -80.2(14) . .
C56B C51B N52B C49B 168.3(10) . .
N47B C49B N52B C51B 77.9(14) . .
N47B C49B N52B C54B -114.6(12) . .
C48B N50B C53B O53B -21.7(17) . .
C51B N50B C53B O53B -177.8(11) . .
C48B N50B C53B N55B 164.1(10) . .
C51B N50B C53B N55B 8.0(13) . .
C51B N52B C54B O54B 174.8(12) . .
C49B N52B C54B O54B 5.4(19) . .
C51B N52B C54B N57B -2.3(14) . .
C49B N52B C54B N57B -171.7(9) . .
O53B C53B N55B C58B 11(2) . .
N50B C53B N55B C58B -175.0(10) . .
O53B C53B N55B C56B -180.0(11) . .
N50B C53B N55B C56B -5.9(14) . .
C53B N55B C56B N57B 112.4(12) . .
C58B N55B C56B N57B -77.8(13) . .
C53B N55B C56B C51B 1.4(13) . .
C58B N55B C56B C51B 171.2(9) . .
N52B C51B C56B N57B 2.6(12) . .
N50B C51B C56B N57B -116.1(10) . .
N52B C51B C56B N55B 121.7(10) . .
N50B C51B C56B N55B 3.0(11) . .
O54B C54B N57B C56B -172.7(13) . .
N52B C54B N57B C56B 4.2(14) . .
O54B C54B N57B C59B -13(2) . .
N52B C54B N57B C59B 164.2(10) . .
N55B C56B N57B C54B -113.7(11) . .
C51B C56B N57B C54B -4.2(13) . .
N55B C56B N57B C59B 86.5(13) . .
C51B C56B N57B C59B -164.1(10) . .
C53B N55B C58B N60B -108.4(13) . .
C56B N55B C58B N60B 83.1(13) . .
C54B N57B C59B N62B 109.2(13) . .
C56B N57B C59B N62B -92.9(13) . .
N55B C58B N60B C63B 115.6(12) . .
N55B C58B N60B C61B -91.0(13) . .
C63B N60B C61B N62B -122.5(11) . .
C58B N60B C61B N62B 82.7(13) . .
C63B N60B C61B C66B -12.0(13) . .
C58B N60B C61B C66B -166.9(10) . .
N57B C59B N62B C64B -95.5(16) . .
N57B C59B N62B C61B 83.6(15) . .
N60B C61B N62B C64B 102.4(13) . .
C66B C61B N62B C64B -7.5(15) . .
N60B C61B N62B C59B -76.8(13) . .
C66B C61B N62B C59B 173.2(11) . .
C61B N60B C63B O63B -172.0(13) . .
C58B N60B C63B O63B -16(2) . .
C61B N60B C63B N65B 8.2(14) . .
C58B N60B C63B N65B 163.7(10) . .
C59B N62B C64B O64B 4(2) . .
C61B N62B C64B O64B -175.3(14) . .
C59B N62B C64B N67B -179.9(11) . .
C61B N62B C64B N67B 0.9(16) . .
O63B C63B N65B C66B -180.0(12) . .
N60B C63B N65B C66B -0.1(14) . .
O63B C63B N65B C68B 7.6(19) . .
N60B C63B N65B C68B -172.5(10) . .
C63B N65B C66B N67B 102.8(12) . .
C68B N65B C66B N67B -84.7(14) . .
C63B N65B C66B C61B -7.0(13) . .
C68B N65B C66B C61B 165.5(10) . .
N62B C61B C66B N65B 129.3(10) . .
N60B C61B C66B N65B 10.7(12) . .
N62B C61B C66B N67B 10.6(12) . .
N60B C61B C66B N67B -108.1(10) . .
O64B C64B N67B C69B -28(2) . .
N62B C64B N67B C69B 156.1(11) . .
O64B C64B N67B C66B -176.9(14) . .
N62B C64B N67B C66B 6.9(16) . .
N65B C66B N67B C64B -121.0(12) . .
C61B C66B N67B C64B -10.9(14) . .
N65B C66B N67B C69B 89.5(14) . .
C61B C66B N67B C69B -160.5(11) . .
C63B N65B C68B N70B -110.3(13) . .
C66B N65B C68B N70B 78.0(14) . .
C64B N67B C69B N72B 127.9(13) . .
C66B N67B C69B N72B -85.8(14) . .
N65B C68B N70B C73B 124.5(13) . .
N65B C68B N70B C71B -83.8(13) . .
C73B N70B C71B N72B -111.8(11) . .
C68B N70B C71B N72B 92.6(12) . .
C73B N70B C71B C76B -1.9(13) . .
C68B N70B C71B C76B -157.5(9) . .
N67B C69B N72B C74B -129.0(12) . .
N67B C69B N72B C71B 83.0(13) . .
N70B C71B N72B C74B 118.6(11) . .
C76B C71B N72B C74B 6.2(13) . .
N70B C71B N72B C69B -90.2(13) . .
C76B C71B N72B C69B 157.4(10) . .
C71B N70B C73B O73B -169.9(11) . .
C68B N70B C73B O73B -15.7(19) . .
C71B N70B C73B N75B 6.5(14) . .
C68B N70B C73B N75B 160.7(10) . .
C69B N72B C74B O74B 22(2) . .
C71B N72B C74B O74B 172.2(13) . .
C69B N72B C74B N77B -161.0(11) . .
C71B N72B C74B N77B -10.6(14) . .
O73B C73B N75B C78B 16.8(19) . .
N70B C73B N75B C78B -159.6(10) . .
O73B C73B N75B C76B 168.0(11) . .
N70B C73B N75B C76B -8.4(14) . .
C73B N75B C76B N77B 118.4(10) . .
C78B N75B C76B N77B -89.7(12) . .
C73B N75B C76B C71B 6.5(12) . .
C78B N75B C76B C71B 158.4(9) . .
N70B C71B C76B N75B -2.7(11) . .
N72B C71B C76B N75B 115.6(9) . .
N70B C71B C76B N77B -118.5(10) . .
N72B C71B C76B N77B -0.2(12) . .
O74B C74B N77B C79B -21(2) . .
N72B C74B N77B C79B 162.2(10) . .
O74B C74B N77B C76B -172.6(13) . .
N72B C74B N77B C76B 10.4(14) . .
N75B C76B N77B C74B -115.9(11) . .
C71B C76B N77B C74B -6.2(13) . .
N75B C76B N77B C79B 91.9(13) . .
C71B C76B N77B C79B -158.3(10) . .
C73B N75B C78B N80B -129.2(12) . .
C76B N75B C78B N80B 82.6(13) . .
C74B N77B C79B N82B 125.6(12) . .
C76B N77B C79B N82B -85.2(13) . .
N75B C78B N80B C83B 109.7(13) . .
N75B C78B N80B C81B -81.0(13) . .
C83B N80B C81B N82B -105.4(11) . .
C78B N80B C81B N82B 84.6(13) . .
C83B N80B C81B C86B 3.9(13) . .
C78B N80B C81B C86B -166.0(10) . .
N80B C81B N82B C84B 120.5(11) . .
C86B C81B N82B C84B 12.2(14) . .
N80B C81B N82B C79B -89.1(14) . .
C86B C81B N82B C79B 162.6(12) . .
N77B C79B N82B C84B -124.7(12) . .
N77B C79B N82B C81B 86.9(14) . .
C78B N80B C83B O83B -3.9(19) . .
C81B N80B C83B O83B -174.1(12) . .
C78B N80B C83B N85B 168.1(10) . .
C81B N80B C83B N85B -2.1(14) . .
C81B N82B C84B O84B 171.4(14) . .
C79B N82B C84B O84B 19(2) . .
C81B N82B C84B N87B -10.0(15) . .
C79B N82B C84B N87B -162.3(11) . .
O83B C83B N85B C88B 12.4(19) . .
N80B C83B N85B C88B -159.4(10) . .
O83B C83B N85B C86B 171.0(12) . .
N80B C83B N85B C86B -0.8(14) . .
C83B N85B C86B N87B 119.1(11) . .
C88B N85B C86B N87B -83.2(13) . .
C83B N85B C86B C81B 3.2(13) . .
C88B N85B C86B C81B 160.9(10) . .
N82B C81B C86B N87B -10.0(13) . .
N80B C81B C86B N87B -125.7(10) . .
N82B C81B C86B N85B 111.7(10) . .
N80B C81B C86B N85B -4.0(11) . .
O84B C84B N87B C86B -178.4(13) . .
N82B C84B N87B C86B 2.9(15) . .
O84B C84B N87B C89B 0(2) . .
N82B C84B N87B C89B -178.8(10) . .
N85B C86B N87B C84B -110.7(12) . .
C81B C86B N87B C84B 4.7(14) . .
N85B C86B N87B C89B 71.0(15) . .
C81B C86B N87B C89B -173.6(10) . .
C83B N85B C88B N10B -111.7(12) . .
C86B N85B C88B N10B 92.3(13) . .
C13B N10B C88B N85B 104.5(13) . .
C11B N10B C88B N85B -76.9(13) . .
C14B N12B C89B N87B -116.4(11) . .
C11B N12B C89B N87B 94.0(12) . .
C84B N87B C89B N12B 103.6(13) . .
C86B N87B C89B N12B -78.4(15) . .
C7C C1C C2C C3C -57.1(14) . .
C4C C1C C2C C3C 65.3(14) . .
N1C C1C C2C C3C -178.9(10) . .
C1C C2C C3C C9C 56.5(13) . .
C1C C2C C3C C6C -69.0(13) . .
C1C C2C C3C N2C 176.9(10) . .
C2C C1C C4C C5C -58.9(16) . .
C7C C1C C4C C5C 65.1(17) . .
N1C C1C C4C C5C -173.3(12) . .
C1C C4C C5C C10C -61.9(15) . .
C1C C4C C5C C6C 54.3(18) . .
C9C C3C C6C C5C -62.7(16) . .
N2C C3C C6C C5C 175.2(11) . .
C2C C3C C6C C5C 61.4(15) . .
C4C C5C C6C C3C -57.2(18) . .
C10C C5C C6C C3C 56.5(16) . .
C2C C1C C7C C8C 62.8(15) . .
C4C C1C C7C C8C -58.0(16) . .
N1C C1C C7C C8C -178.1(11) . .
C1C C7C C8C C10C 55.5(15) . .
C1C C7C C8C C9C -62.8(15) . .
C6C C3C C9C C8C 59.4(15) . .
N2C C3C C9C C8C 179.4(10) . .
C2C C3C C9C C8C -62.7(14) . .
C10C C8C C9C C3C -51.4(17) . .
C7C C8C C9C C3C 65.7(15) . .
C9C C8C C10C C5C 52.5(19) . .
C7C C8C C10C C5C -63.0(17) . .
C4C C5C C10C C8C 65.3(17) . .
C6C C5C C10C C8C -55.3(18) . .
C2C C1C N1C C11C -42.5(14) . .
C7C C1C N1C C11C -165.7(12) . .
C4C C1C N1C C11C 73.0(14) . .
C2C C1C N1C C12C 77.1(13) . .
C7C C1C N1C C12C -46.1(15) . .
C4C C1C N1C C12C -167.4(12) . .
C2C C1C N1C C13C -165.9(12) . .
C7C C1C N1C C13C 70.9(16) . .
C4C C1C N1C C13C -50.5(15) . .
C9C C3C N2C C23C -72.7(14) . .
C6C C3C N2C C23C 51.4(15) . .
C2C C3C N2C C23C 166.3(11) . .
C9C C3C N2C C22C 164.3(12) . .
C6C C3C N2C C22C -71.5(15) . .
C2C C3C N2C C22C 43.3(14) . .
C9C C3C N2C C21C 43.7(15) . .
C6C C3C N2C C21C 167.8(13) . .
C2C C3C N2C C21C -77.3(13) . .
C7D C1D C2D C3D -60.8(14) . .
N1D C1D C2D C3D 179.1(10) . .
C4D C1D C2D C3D 60.0(13) . .
C1D C2D C3D C9D 62.7(14) . .
C1D C2D C3D C6D -61.9(14) . .
C1D C2D C3D N2D -177.4(10) . .
C7D C1D C4D C5D 58.5(15) . .
C2D C1D C4D C5D -57.9(14) . .
N1D C1D C4D C5D -178.5(11) . .
C1D C4D C5D C10D -62.2(15) . .
C1D C4D C5D C6D 61.5(17) . .
C10D C5D C6D C3D 61.0(16) . .
C4D C5D C6D C3D -62.8(17) . .
C9D C3D C6D C5D -64.1(15) . .
C2D C3D C6D C5D 60.6(15) . .
N2D C3D C6D C5D 177.0(11) . .
C2D C1D C7D C8D 62.8(14) . .
N1D C1D C7D C8D -177.0(11) . .
C4D C1D C7D C8D -55.2(15) . .
C1D C7D C8D C9D -70.4(16) . .
C1D C7D C8D C10D 57.8(15) . .
C2D C3D C9D C8D -62.6(15) . .
C6D C3D C9D C8D 61.2(16) . .
N2D C3D C9D C8D 178.4(13) . .
C10D C8D C9D C3D -60.4(17) . .
C7D C8D C9D C3D 66.3(16) . .
C6D C5D C10D C8D -59.0(18) . .
C4D C5D C10D C8D 66.2(16) . .
C9D C8D C10D C5D 61.6(18) . .
C7D C8D C10D C5D -63.8(17) . .
C7D C1D N1D C12D -44.0(14) . .
C2D C1D N1D C12D 73.0(13) . .
C4D C1D N1D C12D -168.1(11) . .
C7D C1D N1D C13D 76.2(14) . .
C2D C1D N1D C13D -166.8(11) . .
C4D C1D N1D C13D -47.8(14) . .
C7D C1D N1D C11D -162.5(10) . .
C2D C1D N1D C11D -45.5(13) . .
C4D C1D N1D C11D 73.4(12) . .
C9D C3D N2D C23D -47.5(17) . .
C2D C3D N2D C23D -169.0(13) . .
C6D C3D N2D C23D 73.0(16) . .
C9D C3D N2D C21D 68.3(15) . .
C2D C3D N2D C21D -53.3(15) . .
C6D C3D N2D C21D -171.2(13) . .
C9D C3D N2D C22D -173.3(14) . .
C2D C3D N2D C22D 65.2(16) . .
C6D C3D N2D C22D -52.8(16) . .
O15W O10W O12W O34W -28.9(10) . .
O16W O10W O12W O34W -170.7(8) . .
O12W O10W O15W O29W -9.2(10) . 1_556
O16W O10W O15W O29W 121.4(8) . 1_556
O30W O9W O18W O27W 43.7(8) . 3_655
O30W O9W O18W O3W 158.6(6) . .
O23W O5W O22W O8W -171.4(8) 2_664 .
O23W O5W O22W O13W -78.8(13) 2_664 3_645
O27W O17W O26W O21W -52.8(11) 4 4_556
O27W O17W O26W O13W 45.2(11) 4 3_645
O14W O11W O28W O19W 55.9(5) . .
O14W O11W O28W O7W 150.5(5) . .
O14W O11W O28W O6W -88.8(5) . .
O4W O25W O29W O15W -173.5(6) . 1_554
O4W O25W O29W O31W 53.2(5) . .
O18W O9W O30W O2W 158.0(6) . .
O18W O9W O30W O21W 45.5(8) . 3_656
O18W O9W O30W O13W -83.1(10) . 4_566
O1W O2W O30W O9W -107.7(8) . .
O20W O2W O30W O9W 51.6(9) 4_566 .
O1W O2W O30W O21W 15.0(8) . 3_656
O20W O2W O30W O21W 174.3(6) 4_566 3_656
O1W O2W O30W O13W 109.8(6) . 4_566
O20W O2W O30W O13W -90.8(6) 4_566 4_566
O10W O12W O34W O32W -118.8(12) . .
