#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:28:05 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/89/1548970.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_1548970
loop_
_publ_author_name
'Fatila, Elisabeth M.'
'Pink, Maren'
'Twum, Eric B.'
'Karty, Jonathan A.'
'Flood, Amar H.'
_publ_section_title
;
 Phosphate-phosphate oligomerization drives higher order co-assemblies
 with stacks of cyanostar macrocycles.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              2863
_journal_page_last               2872
_journal_paper_doi               10.1039/c7sc05290a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety
'4(C65 H65 N5), 3(C16 H36 N), 3(H2 P O4) [+ solvent]'
_chemical_formula_sum            'C308 H374 N23 O12 P3'
_chemical_formula_weight         4683.19
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-30 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                118.123(5)
_cell_angle_beta                 106.659(6)
_cell_angle_gamma                99.169(6)
_cell_formula_units_Z            1
_cell_length_a                   21.138(2)
_cell_length_b                   21.616(2)
_cell_length_c                   21.948(2)
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      20.76
_cell_measurement_theta_min      2.28
_cell_volume                     7942.0(15)
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2016)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2016)'
_computing_structure_solution    'SHELX (Bruker, 2016)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
'0.50 degree frames measured for 180 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49396
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.173
_diffrn_reflns_theta_max         25.173
_diffrn_reflns_theta_min         1.093
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_description       block
_exptl_crystal_F_000             2524
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl ether, chloroform'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1898
_refine_ls_number_reflns         27892
_refine_ls_number_restraints     5061
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.2733
_refine_ls_R_factor_gt           0.1399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3574
_refine_ls_wR_factor_ref         0.4307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9529
_reflns_number_total             27892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc05290a2.cif
_cod_data_source_block           14070_sq
_cod_depositor_comments
'Adding full bibliography for 1548970--1548971.cif.'
_cod_original_cell_volume        7942.5(14)
_cod_database_code               1548970
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5000 0.5000 0.5000 0.1104(10) Uani 1 2 d DS U P . .
O1 O 0.5765(5) 0.5411(7) 0.5612(5) 0.156(4) Uani 0.5 1 d D U P . .
H1O H 0.6033 0.5203 0.5431 0.234 Uiso 0.25 1 d R U P . .
O2 O 0.5044(6) 0.4621(7) 0.4260(5) 0.146(4) Uani 0.5 1 d D U P . .
H2O H 0.5440 0.4560 0.4322 0.218 Uiso 0.25 1 d R U P . .
O3 O 0.4684(7) 0.5614(6) 0.5130(8) 0.161(5) Uani 0.5 1 d D U P . .
H3O H 0.4259 0.5448 0.5055 0.242 Uiso 0.25 1 d R U P . .
O4 O 0.4614(6) 0.4485(6) 0.5163(8) 0.148(4) Uani 0.5 1 d D U P . .
H4O H 0.4360 0.4687 0.5376 0.222 Uiso 0.25 1 d R U P . .
P2 P 0.3212(6) 0.5018(6) 0.5444(7) 0.1059(7) Uani 0.5 1 d D U P A 1
O5 O 0.3384(8) 0.5226(10) 0.4941(9) 0.200(4) Uani 0.5 1 d D U P A 1
H5O H 0.3825 0.5343 0.5062 0.299 Uiso 0.25 1 d R U P A 1
O6 O 0.3809(7) 0.4788(8) 0.5774(8) 0.174(3) Uani 0.5 1 d D U P A 1
H6O H 0.4043 0.4697 0.5505 0.260 Uiso 0.25 1 d R U P A 1
O7 O 0.3069(7) 0.5590(6) 0.6085(7) 0.168(3) Uani 0.5 1 d D U P A 1
H7O H 0.2734 0.5705 0.5896 0.252 Uiso 0.25 1 d R U P A 1
O8 O 0.2563(7) 0.4347(6) 0.5013(8) 0.199(4) Uani 0.5 1 d D U P A 1
H8O H 0.2214 0.4448 0.4825 0.299 Uiso 0.25 1 d R U P A 1
P2D P 0.3190(6) 0.5017(7) 0.5441(7) 0.1059(7) Uani 0.5 1 d D U P B 2
O5D O 0.2584(7) 0.5192(10) 0.5164(9) 0.200(4) Uani 0.5 1 d D U P B 2
H5OD H 0.2615 0.5288 0.4838 0.299 Uiso 0.25 1 d R U P B 2
O6D O 0.3071(7) 0.4862(8) 0.6010(8) 0.174(3) Uani 0.5 1 d D U P B 2
H6OD H 0.2697 0.4484 0.5779 0.260 Uiso 0.25 1 d R U P B 2
O7D O 0.3843(7) 0.5678(5) 0.5829(7) 0.168(3) Uani 0.5 1 d D U P B 2
H7OD H 0.4184 0.5529 0.5777 0.252 Uiso 0.25 1 d R U P B 2
O8D O 0.3265(8) 0.4340(6) 0.4895(8) 0.199(4) Uani 0.5 1 d D U P B 2
H8OD H 0.3701 0.4419 0.5000 0.299 Uiso 0.25 1 d R U P B 2
N6 N 0.2568(3) 0.7624(3) 0.9564(4) 0.1103(18) Uani 1 1 d . U . . .
C66 C 0.1917(4) 0.7659(4) 0.9730(4) 0.105(2) Uani 1 1 d . U . . .
H66A H 0.1497 0.7316 0.9252 0.126 Uiso 1 1 calc R U . . .
H66B H 0.1920 0.7477 1.0064 0.126 Uiso 1 1 calc R U . . .
C67 C 0.1855(4) 0.8411(4) 1.0090(4) 0.109(2) Uani 1 1 d . U . . .
H67A H 0.1813 0.8586 0.9747 0.130 Uiso 1 1 calc R U . . .
H67B H 0.2278 0.8767 1.0561 0.130 Uiso 1 1 calc R U . . .
C68 C 0.1198(4) 0.8368(5) 1.0267(5) 0.137(3) Uani 1 1 d . U . . .
H68A H 0.0783 0.7993 0.9795 0.164 Uiso 1 1 calc R U . . .
H68B H 0.1251 0.8199 1.0616 0.164 Uiso 1 1 calc R U . . .
C69 C 0.1072(5) 0.9084(6) 1.0606(6) 0.171(4) Uani 1 1 d . U . . .
H69A H 0.0654 0.9015 1.0701 0.206 Uiso 1 1 calc R U . . .
H69B H 0.1475 0.9457 1.1081 0.206 Uiso 1 1 calc R U . . .
H69C H 0.1006 0.9250 1.0260 0.206 Uiso 1 1 calc R U . . .
C70 C 0.2579(4) 0.7887(5) 0.9020(5) 0.133(3) Uani 1 1 d . U . . .
H70A H 0.2587 0.8404 0.9272 0.160 Uiso 1 1 calc R U . . .
H70B H 0.3026 0.7900 0.8970 0.160 Uiso 1 1 calc R U . . .
C71 C 0.2003(5) 0.7459(6) 0.8235(5) 0.159(4) Uani 1 1 d . U . . .
H71A H 0.1542 0.7397 0.8256 0.191 Uiso 1 1 calc R U . . .
H71B H 0.2027 0.6962 0.7932 0.191 Uiso 1 1 calc R U . . .
C72 C 0.2116(6) 0.7938(7) 0.7858(6) 0.183(4) Uani 1 1 d . U . . .
H72A H 0.2134 0.8448 0.8188 0.219 Uiso 1 1 calc R U . . .
H72B H 0.2564 0.7968 0.7808 0.219 Uiso 1 1 calc R U . . .
C73 C 0.1552(8) 0.7589(9) 0.7128(8) 0.274(8) Uani 1 1 d . U . . .
H73A H 0.1624 0.7878 0.6909 0.329 Uiso 1 1 calc R U . . .
H73B H 0.1539 0.7087 0.6799 0.329 Uiso 1 1 calc R U . . .
H73C H 0.1109 0.7565 0.7179 0.329 Uiso 1 1 calc R U . . .
C74 C 0.2492(4) 0.6824(4) 0.9201(5) 0.121(2) Uani 1 1 d . U . . .
H74A H 0.2041 0.6529 0.8752 0.145 Uiso 1 1 calc R U . . .
H74B H 0.2470 0.6677 0.9557 0.145 Uiso 1 1 calc R U . . .
C75 C 0.3060(6) 0.6623(6) 0.8964(7) 0.190(5) Uani 1 1 d . U . . .
H75A H 0.3509 0.6867 0.9411 0.228 Uiso 1 1 calc R U . . .
H75B H 0.3112 0.6792 0.8632 0.228 Uiso 1 1 calc R U . . .
C76 C 0.2842(8) 0.5683(7) 0.8496(10) 0.229(6) Uani 1 1 d . U . . .
H76A H 0.2374 0.5440 0.8076 0.275 Uiso 1 1 calc R U . . .
H76B H 0.3182 0.5534 0.8284 0.275 Uiso 1 1 calc R U . . .
C77 C 0.2842(11) 0.5467(9) 0.8970(11) 0.289(9) Uani 1 1 d . U . . .
H77A H 0.2717 0.4928 0.8700 0.346 Uiso 1 1 calc R U . . .
H77B H 0.3307 0.5704 0.9382 0.346 Uiso 1 1 calc R U . . .
H77C H 0.2501 0.5611 0.9174 0.346 Uiso 1 1 calc R U . . .
C78 C 0.3241(4) 0.8133(4) 1.0263(4) 0.109(2) Uani 1 1 d . U . . .
H78A H 0.3262 0.8650 1.0452 0.131 Uiso 1 1 calc R U . . .
H78B H 0.3634 0.8074 1.0115 0.131 Uiso 1 1 calc R U . . .
C79 C 0.3355(4) 0.8020(4) 1.0912(4) 0.104(2) Uani 1 1 d . U . . .
H79A H 0.2951 0.8039 1.1046 0.125 Uiso 1 1 calc R U . . .
H79B H 0.3395 0.7527 1.0756 0.125 Uiso 1 1 calc R U . . .
C80 C 0.4018(4) 0.8623(4) 1.1590(4) 0.108(2) Uani 1 1 d . U . . .
H80A H 0.4415 0.8600 1.1444 0.130 Uiso 1 1 calc R U . . .
H80B H 0.3973 0.9111 1.1731 0.130 Uiso 1 1 calc R U . . .
C81 C 0.4180(5) 0.8570(4) 1.2259(5) 0.141(3) Uani 1 1 d . U . . .
H81A H 0.4612 0.8975 1.2670 0.169 Uiso 1 1 calc R U . . .
H81B H 0.3797 0.8607 1.2418 0.169 Uiso 1 1 calc R U . . .
H81C H 0.4239 0.8094 1.2130 0.169 Uiso 1 1 calc R U . . .
N7 N 0.0033(8) 0.8992(8) 0.4345(11) 0.179(5) Uani 0.5 1 d D U P C -1
C82 C -0.0054(14) 0.9697(11) 0.4495(13) 0.208(8) Uani 0.5 1 d D U P C -1
H82A H -0.0184 0.9900 0.4927 0.249 Uiso 0.5 1 calc R U P C -1
H82B H 0.0404 1.0048 0.4653 0.249 Uiso 0.5 1 calc R U P C -1
C83 C -0.0540(19) 0.9680(18) 0.3914(16) 0.296(15) Uani 0.5 1 d D U P C -1
H83A H -0.0948 0.9223 0.3654 0.355 Uiso 0.5 1 calc R U P C -1
H83B H -0.0334 0.9622 0.3551 0.355 Uiso 0.5 1 calc R U P C -1
C84 C -0.081(3) 1.030(3) 0.406(2) 0.331(12) Uani 0.5 1 d D U P C -1
H84A H -0.0393 1.0756 0.4408 0.397 Uiso 0.5 1 calc R U P C -1
H84B H -0.1079 1.0289 0.4354 0.397 Uiso 0.5 1 calc R U P C -1
C85 C -0.126(4) 1.041(3) 0.346(2) 0.333(12) Uani 0.5 1 d D U P C -1
H85A H -0.1366 1.0864 0.3707 0.499 Uiso 0.5 1 calc R U P C -1
H85B H -0.1003 1.0458 0.3171 0.499 Uiso 0.5 1 calc R U P C -1
H85C H -0.1696 0.9987 0.3116 0.499 Uiso 0.5 1 calc R U P C -1
C86 C 0.0362(13) 0.8783(12) 0.3804(14) 0.203(7) Uani 0.5 1 d D U P C -1
H86A H 0.0548 0.8430 0.3890 0.243 Uiso 0.5 1 calc R U P C -1
H86B H -0.0066 0.8460 0.3331 0.243 Uiso 0.5 1 calc R U P C -1
C87 C 0.0782(14) 0.8953(12) 0.3529(14) 0.247(12) Uani 0.5 1 d D U P C -1
H87A H 0.1259 0.9092 0.3893 0.296 Uiso 0.5 1 calc R U P C -1
H87B H 0.0742 0.9414 0.3567 0.296 Uiso 0.5 1 calc R U P C -1
C88 C 0.0771(13) 0.8483(12) 0.2779(15) 0.208(9) Uani 0.5 1 d D U P C -1
H88A H 0.0664 0.7976 0.2675 0.249 Uiso 0.5 1 calc R U P C -1
H88B H 0.1258 0.8644 0.2843 0.249 Uiso 0.5 1 calc R U P C -1
C89 C 0.0310(10) 0.8391(12) 0.2027(13) 0.191(9) Uani 0.5 1 d D U P C -1
H89A H 0.0410 0.8044 0.1616 0.287 Uiso 0.5 1 calc R U P C -1
H89B H -0.0184 0.8197 0.1913 0.287 Uiso 0.5 1 calc R U P C -1
H89C H 0.0417 0.8873 0.2082 0.287 Uiso 0.5 1 calc R U P C -1
C90 C -0.0669(10) 0.8411(10) 0.4042(13) 0.170(7) Uani 0.5 1 d D U P C -1
H90A H -0.0868 0.8638 0.4411 0.204 Uiso 0.5 1 calc R U P C -1
H90B H -0.0967 0.8365 0.3578 0.204 Uiso 0.5 1 calc R U P C -1
C91 C -0.0781(12) 0.7710(12) 0.3871(15) 0.197(9) Uani 0.5 1 d D U P C -1
H91A H -0.0421 0.7755 0.4302 0.236 Uiso 0.5 1 calc R U P C -1
H91B H -0.0654 0.7463 0.3442 0.236 Uiso 0.5 1 calc R U P C -1
C92 C -0.1426(12) 0.7164(11) 0.3682(15) 0.218(10) Uani 0.5 1 d D U P C -1
H92A H -0.1723 0.6926 0.3141 0.262 Uiso 0.5 1 calc R U P C -1
H92B H -0.1676 0.7442 0.3965 0.262 Uiso 0.5 1 calc R U P C -1
C93 C -0.1386(17) 0.6542(15) 0.382(2) 0.308(17) Uani 0.5 1 d D U P C -1
H93A H -0.1858 0.6229 0.3666 0.462 Uiso 0.5 1 calc R U P C -1
H93B H -0.1161 0.6240 0.3529 0.462 Uiso 0.5 1 calc R U P C -1
H93C H -0.1113 0.6759 0.4357 0.462 Uiso 0.5 1 calc R U P C -1
C94 C 0.0610(14) 0.9191(15) 0.5044(16) 0.233(9) Uani 0.5 1 d D U P C -1
H94A H 0.0727 0.8738 0.4919 0.279 Uiso 0.5 1 calc R U P C -1
H94B H 0.1015 0.9553 0.5116 0.279 Uiso 0.5 1 calc R U P C -1
C95 C 0.061(3) 0.947(3) 0.5734(18) 0.331(12) Uani 0.5 1 d D U P C -1
H95A H 0.0207 0.9098 0.5659 0.397 Uiso 0.5 1 calc R U P C -1
H95B H 0.0482 0.9912 0.5851 0.397 Uiso 0.5 1 calc R U P C -1
C96 C 0.118(4) 0.968(3) 0.645(2) 0.333(12) Uani 0.5 1 d D U P C -1
H96A H 0.1614 0.9736 0.6372 0.399 Uiso 0.5 1 calc R U P C -1
H96B H 0.1091 0.9247 0.6491 0.399 Uiso 0.5 1 calc R U P C -1
C97 C 0.135(2) 1.038(2) 0.7245(19) 0.37(2) Uani 0.5 1 d D U P C -1
H97A H 0.1747 1.0405 0.7627 0.549 Uiso 0.5 1 calc R U P C -1
H97B H 0.1472 1.0828 0.7241 0.549 Uiso 0.5 1 calc R U P C -1
H97C H 0.0944 1.0335 0.7362 0.549 Uiso 0.5 1 calc R U P C -1
C1A C 0.2195(6) 0.6440(5) 0.4849(5) 0.070(2) Uani 0.530(2) 1 d D U P D 1
H1A H 0.2523 0.6256 0.5034 0.084 Uiso 0.530(2) 1 calc R U P D 1
C2A C 0.2295(7) 0.7158(6) 0.5340(6) 0.072(2) Uani 0.530(2) 1 d D U P D 1
C3A C 0.189(3) 0.7598(19) 0.524(2) 0.091(3) Uani 0.530(2) 1 d D U P D 1
N1A N 0.1494(11) 0.7835(9) 0.4991(9) 0.139(4) Uani 0.530(2) 1 d D U P D 1
C4A C 0.2863(5) 0.7637(4) 0.6148(4) 0.060(2) Uani 0.530(2) 1 d DG U P D 1
C5A C 0.3211(4) 0.7297(3) 0.6466(4) 0.0542(19) Uani 0.530(2) 1 d DG U P D 1
H5A H 0.3099 0.6775 0.6180 0.065 Uiso 0.530(2) 1 calc R U P D 1
C6A C 0.3727(4) 0.7729(4) 0.7207(4) 0.0537(19) Uani 0.530(2) 1 d DG U P D 1
C7A C 0.3893(7) 0.8500(4) 0.7630(4) 0.062(2) Uani 0.530(2) 1 d DG U P D 1
H7A H 0.4242 0.8792 0.8131 0.075 Uiso 0.530(2) 1 calc R U P D 1
C8A C 0.3545(9) 0.8840(4) 0.7312(5) 0.0615(16) Uani 0.530(2) 1 d DG U P D 1
C9A C 0.3029(8) 0.8408(5) 0.6571(6) 0.072(2) Uani 0.530(2) 1 d DG U P D 1
H9A H 0.2793 0.8638 0.6356 0.087 Uiso 0.530(2) 1 calc R U P D 1
C10A C 0.3723(11) 0.9695(6) 0.7790(10) 0.0805(17) Uani 0.530(2) 1 d D U P D 1
C11A C 0.3696(14) 0.999(2) 0.7263(17) 0.098(5) Uani 0.530(2) 1 d D U P D 1
H11A H 0.3835 1.0528 0.7560 0.146 Uiso 0.530(2) 1 calc R U P D 1
H11B H 0.3220 0.9772 0.6874 0.146 Uiso 0.530(2) 1 calc R U P D 1
H11C H 0.4015 0.9844 0.7024 0.146 Uiso 0.530(2) 1 calc R U P D 1
C12A C 0.3112(13) 0.9808(19) 0.8043(15) 0.092(4) Uani 0.530(2) 1 d D U P D 1
H12A H 0.3153 1.0330 0.8281 0.139 Uiso 0.530(2) 1 calc R U P D 1
H12B H 0.3137 0.9663 0.8403 0.139 Uiso 0.530(2) 1 calc R U P D 1
H12C H 0.2664 0.9501 0.7603 0.139 Uiso 0.530(2) 1 calc R U P D 1
C13A C 0.4447(14) 1.017(3) 0.8473(16) 0.099(4) Uani 0.530(2) 1 d D U P D 1
H13A H 0.4526 1.0694 0.8679 0.149 Uiso 0.530(2) 1 calc R U P D 1
H13B H 0.4814 1.0038 0.8309 0.149 Uiso 0.530(2) 1 calc R U P D 1
H13C H 0.4457 1.0065 0.8861 0.149 Uiso 0.530(2) 1 calc R U P D 1
C14A C 0.4011(5) 0.7307(5) 0.7512(5) 0.0594(19) Uani 0.530(2) 1 d D U P D 1
H14A H 0.3997 0.6836 0.7148 0.071 Uiso 0.530(2) 1 calc R U P D 1
C15A C 0.4285(8) 0.7490(6) 0.8224(5) 0.0574(18) Uani 0.530(2) 1 d D U P D 1
C16A C 0.433(4) 0.812(2) 0.8893(13) 0.065(3) Uani 0.530(2) 1 d D U P D 1
N2A N 0.4322(11) 0.8699(7) 0.9357(7) 0.085(3) Uani 0.530(2) 1 d D U P D 1
C17A C 0.4512(5) 0.6980(3) 0.8456(4) 0.0512(19) Uani 0.530(2) 1 d DG U P D 1
C18A C 0.4301(4) 0.6221(3) 0.7914(3) 0.055(2) Uani 0.530(2) 1 d DG U P D 1
H18A H 0.4040 0.6031 0.7399 0.066 Uiso 0.530(2) 1 calc R U P D 1
C19A C 0.4478(5) 0.5742(3) 0.8133(4) 0.066(2) Uani 0.530(2) 1 d DG U P D 1
C20A C 0.4865(8) 0.6022(4) 0.8894(5) 0.070(2) Uani 0.530(2) 1 d DG U P D 1
H20A H 0.4985 0.5699 0.9042 0.083 Uiso 0.530(2) 1 calc R U P D 1
C21A C 0.5076(9) 0.6782(5) 0.9436(3) 0.0629(19) Uani 0.530(2) 1 d DG U P D 1
C22A C 0.4899(7) 0.7261(3) 0.9217(4) 0.057(3) Uani 0.530(2) 1 d DG U P D 1
H22A H 0.5041 0.7775 0.9584 0.068 Uiso 0.530(2) 1 calc R U P D 1
C23A C 0.5527(9) 0.7054(9) 1.0275(6) 0.0791(19) Uani 0.530(2) 1 d D U P D 1
C24A C 0.5959(12) 0.6613(13) 1.0411(15) 0.099(5) Uani 0.530(2) 1 d D U P D 1
H24A H 0.6324 0.6919 1.0925 0.149 Uiso 0.530(2) 1 calc R U P D 1
H24B H 0.6176 0.6459 1.0054 0.149 Uiso 0.530(2) 1 calc R U P D 1
H24C H 0.5660 0.6173 1.0341 0.149 Uiso 0.530(2) 1 calc R U P D 1
C25A C 0.4974(12) 0.7088(11) 1.0592(14) 0.116(5) Uani 0.530(2) 1 d D U P D 1
H25A H 0.5201 0.7412 1.1141 0.174 Uiso 0.530(2) 1 calc R U P D 1
H25B H 0.4720 0.6589 1.0443 0.174 Uiso 0.530(2) 1 calc R U P D 1
H25C H 0.4647 0.7284 1.0393 0.174 Uiso 0.530(2) 1 calc R U P D 1
C26A C 0.6028(14) 0.7846(12) 1.066(2) 0.092(4) Uani 0.530(2) 1 d D U P D 1
H26A H 0.6337 0.8024 1.1175 0.138 Uiso 0.530(2) 1 calc R U P D 1
H26B H 0.5759 0.8173 1.0670 0.138 Uiso 0.530(2) 1 calc R U P D 1
H26C H 0.6308 0.7848 1.0378 0.138 Uiso 0.530(2) 1 calc R U P D 1
C27A C 0.4175(5) 0.4934(5) 0.7528(6) 0.066(2) Uani 0.530(2) 1 d D U P D 1
H27A H 0.4113 0.4818 0.7039 0.080 Uiso 0.530(2) 1 calc R U P D 1
C28A C 0.3978(9) 0.4351(5) 0.7578(6) 0.0625(19) Uani 0.530(2) 1 d D U P D 1
C29A C 0.403(3) 0.4350(19) 0.8221(11) 0.086(7) Uani 0.530(2) 1 d D U P D 1
N3A N 0.3804(11) 0.4154(8) 0.8560(7) 0.125(4) Uani 0.530(2) 1 d D U P D 1
C30A C 0.3606(5) 0.3553(3) 0.6904(3) 0.061(2) Uani 0.530(2) 1 d DG U P D 1
C31A C 0.3234(5) 0.3419(3) 0.6193(4) 0.063(2) Uani 0.530(2) 1 d DG U P D 1
H31A H 0.3232 0.3822 0.6134 0.075 Uiso 0.530(2) 1 calc R U P D 1
C32A C 0.2866(5) 0.2688(4) 0.5570(3) 0.062(2) Uani 0.530(2) 1 d DG U P D 1
C33A C 0.2869(7) 0.2092(3) 0.5658(4) 0.066(3) Uani 0.530(2) 1 d DG U P D 1
H33A H 0.2620 0.1598 0.5237 0.080 Uiso 0.530(2) 1 calc R U P D 1
C34A C 0.3241(9) 0.2227(4) 0.6369(5) 0.0684(17) Uani 0.530(2) 1 d DG U P D 1
C35A C 0.3610(7) 0.2957(5) 0.6992(4) 0.069(3) Uani 0.530(2) 1 d DG U P D 1
H35A H 0.3861 0.3049 0.7472 0.083 Uiso 0.530(2) 1 calc R U P D 1
C36A C 0.3234(11) 0.1554(8) 0.6471(10) 0.0871(19) Uani 0.530(2) 1 d D U P D 1
C37A C 0.2622(10) 0.1397(10) 0.6630(9) 0.121(4) Uani 0.530(2) 1 d . U P D 1
H37A H 0.2216 0.1026 0.6157 0.182 Uiso 0.530(2) 1 calc R U P D 1
H37B H 0.2523 0.1853 0.6883 0.182 Uiso 0.530(2) 1 calc R U P D 1
H37C H 0.2719 0.1206 0.6955 0.182 Uiso 0.530(2) 1 calc R U P D 1
C38A C 0.3280(9) 0.0861(8) 0.5803(9) 0.105(4) Uani 0.530(2) 1 d . U P D 1
H38A H 0.2935 0.0733 0.5322 0.157 Uiso 0.530(2) 1 calc R U P D 1
H38B H 0.3185 0.0439 0.5855 0.157 Uiso 0.530(2) 1 calc R U P D 1
H38C H 0.3748 0.0982 0.5817 0.157 Uiso 0.530(2) 1 calc R U P D 1
C39A C 0.3919(10) 0.1838(11) 0.7167(9) 0.109(4) Uani 0.530(2) 1 d . U P D 1
H39A H 0.3967 0.2318 0.7584 0.163 Uiso 0.530(2) 1 calc R U P D 1
H39B H 0.4318 0.1895 0.7039 0.163 Uiso 0.530(2) 1 calc R U P D 1
H39C H 0.3902 0.1481 0.7317 0.163 Uiso 0.530(2) 1 calc R U P D 1
C40A C 0.2460(5) 0.2587(5) 0.4872(5) 0.067(2) Uani 0.530(2) 1 d D U P D 1
H40A H 0.2657 0.2951 0.4794 0.081 Uiso 0.530(2) 1 calc R U P D 1
C41A C 0.1842(7) 0.2063(7) 0.4297(7) 0.0687(19) Uani 0.530(2) 1 d D U P D 1
C42A C 0.148(3) 0.142(4) 0.424(4) 0.082(8) Uani 0.530(2) 1 d D U P D 1
N4A N 0.1238(10) 0.0925(12) 0.4322(12) 0.119(5) Uani 0.530(2) 1 d D U P D 1
C43A C 0.1407(5) 0.2070(4) 0.3631(4) 0.066(2) Uani 0.530(2) 1 d DG U P D 1
C44A C 0.1533(4) 0.2746(4) 0.3679(4) 0.067(2) Uani 0.530(2) 1 d DG U P D 1
H44A H 0.1889 0.3181 0.4118 0.080 Uiso 0.530(2) 1 calc R U P D 1
C45A C 0.1134(5) 0.2778(4) 0.3076(5) 0.076(2) Uani 0.530(2) 1 d DG U P D 1
C46A C 0.0608(6) 0.2134(5) 0.2426(5) 0.082(3) Uani 0.530(2) 1 d DG U P D 1
H46A H 0.0338 0.2156 0.2019 0.099 Uiso 0.530(2) 1 calc R U P D 1
C47A C 0.0482(8) 0.1459(5) 0.2379(6) 0.078(2) Uani 0.530(2) 1 d DG U P D 1
C48A C 0.0881(7) 0.1426(4) 0.2981(6) 0.073(3) Uani 0.530(2) 1 d DG U P D 1
H48A H 0.0796 0.0970 0.2949 0.088 Uiso 0.530(2) 1 calc R U P D 1
C49A C -0.0115(8) 0.0770(7) 0.1651(8) 0.104(2) Uani 0.530(2) 1 d D U P D 1
C50A C 0.0059(13) 0.0109(12) 0.1594(13) 0.133(5) Uani 0.530(2) 1 d D U P D 1
H50A H 0.0304 0.0218 0.2100 0.200 Uiso 0.530(2) 1 calc R U P D 1
H50B H 0.0358 -0.0004 0.1323 0.200 Uiso 0.530(2) 1 calc R U P D 1
H50C H -0.0372 -0.0319 0.1322 0.200 Uiso 0.530(2) 1 calc R U P D 1
C51A C -0.0143(13) 0.0693(13) 0.0915(11) 0.144(5) Uani 0.530(2) 1 d D U P D 1
H51A H 0.0328 0.0788 0.0933 0.216 Uiso 0.530(2) 1 calc R U P D 1
H51B H -0.0333 0.1051 0.0856 0.216 Uiso 0.530(2) 1 calc R U P D 1
H51C H -0.0443 0.0190 0.0488 0.216 Uiso 0.530(2) 1 calc R U P D 1
C52A C -0.0805(10) 0.0752(13) 0.1708(11) 0.138(5) Uani 0.530(2) 1 d D U P D 1
H52A H -0.0846 0.1242 0.1882 0.207 Uiso 0.530(2) 1 calc R U P D 1
H52B H -0.0831 0.0617 0.2066 0.207 Uiso 0.530(2) 1 calc R U P D 1
H52C H -0.1187 0.0385 0.1213 0.207 Uiso 0.530(2) 1 calc R U P D 1
C53A C 0.1246(6) 0.3535(6) 0.3210(6) 0.082(2) Uani 0.530(2) 1 d D U P D 1
H53A H 0.1681 0.3899 0.3604 0.098 Uiso 0.530(2) 1 calc R U P D 1
C54A C 0.0837(7) 0.3788(6) 0.2869(8) 0.077(2) Uani 0.530(2) 1 d D U P D 1
C55A C 0.0128(11) 0.3412(13) 0.2334(15) 0.083(4) Uani 0.530(2) 1 d D U P D 1
N5A N -0.0369(8) 0.2950(6) 0.1751(9) 0.107(4) Uani 0.530(2) 1 d D U P D 1
C56A C 0.1001(5) 0.4593(3) 0.3117(5) 0.073(2) Uani 0.530(2) 1 d DG U P D 1
C57A C 0.1532(4) 0.5149(4) 0.3826(4) 0.068(2) Uani 0.530(2) 1 d DG U P D 1
H57A H 0.1803 0.5019 0.4138 0.082 Uiso 0.530(2) 1 calc R U P D 1
C58A C 0.1661(5) 0.5898(4) 0.4074(4) 0.076(2) Uani 0.530(2) 1 d DG U P D 1
C59A C 0.1260(8) 0.6090(4) 0.3613(6) 0.091(3) Uani 0.530(2) 1 d DG U P D 1
H59A H 0.1347 0.6596 0.3781 0.109 Uiso 0.530(2) 1 calc R U P D 1
C60A C 0.0729(9) 0.5533(6) 0.2904(7) 0.102(3) Uani 0.530(2) 1 d DG U P D 1
C61A C 0.0599(8) 0.4785(5) 0.2656(6) 0.089(3) Uani 0.530(2) 1 d DG U P D 1
H61A H 0.0240 0.4408 0.2176 0.107 Uiso 0.530(2) 1 calc R U P D 1
C62A C 0.0244(9) 0.5741(9) 0.2409(9) 0.126(3) Uani 0.530(2) 1 d D U P D 1
C63A C 0.0314(16) 0.5426(12) 0.1682(14) 0.157(5) Uani 0.530(2) 1 d D U P D 1
H63A H 0.0261 0.4904 0.1471 0.236 Uiso 0.530(2) 1 calc R U P D 1
H63B H 0.0774 0.5700 0.1767 0.236 Uiso 0.530(2) 1 calc R U P D 1
H63C H -0.0048 0.5468 0.1330 0.236 Uiso 0.530(2) 1 calc R U P D 1
C64A C -0.0514(10) 0.5301(11) 0.2138(12) 0.165(5) Uani 0.530(2) 1 d D U P D 1
H64A H -0.0612 0.4776 0.1777 0.248 Uiso 0.530(2) 1 calc R U P D 1
H64B H -0.0817 0.5485 0.1894 0.248 Uiso 0.530(2) 1 calc R U P D 1
H64C H -0.0603 0.5357 0.2568 0.248 Uiso 0.530(2) 1 calc R U P D 1
C65A C 0.0320(10) 0.6513(10) 0.2647(12) 0.155(6) Uani 0.530(2) 1 d D U P D 1
H65A H 0.0174 0.6543 0.2204 0.233 Uiso 0.530(2) 1 calc R U P D 1
H65B H 0.0809 0.6831 0.2979 0.233 Uiso 0.530(2) 1 calc R U P D 1
H65C H 0.0028 0.6678 0.2918 0.233 Uiso 0.530(2) 1 calc R U P D 1
C1D C 0.2656(6) 0.7010(7) 0.5599(6) 0.070(2) Uani 0.470(2) 1 d D U P D 2
H1D H 0.2771 0.6574 0.5421 0.084 Uiso 0.470(2) 1 calc R U P D 2
C2D C 0.2106(8) 0.6976(7) 0.5077(7) 0.072(2) Uani 0.470(2) 1 d D U P D 2
C3D C 0.180(3) 0.753(2) 0.513(2) 0.091(3) Uani 0.470(2) 1 d D U P D 2
N1D N 0.1700(13) 0.8113(9) 0.5368(10) 0.139(4) Uani 0.470(2) 1 d D U P D 2
C58D C 0.1654(6) 0.6278(4) 0.4294(5) 0.076(2) Uani 0.470(2) 1 d DG U P D 2
C57D C 0.1678(5) 0.5579(5) 0.4128(4) 0.068(2) Uani 0.470(2) 1 d DG U P D 2
H56D H 0.1982 0.5536 0.4502 0.082 Uiso 0.470(2) 1 calc R U P D 2
C56D C 0.1251(6) 0.4944(4) 0.3410(5) 0.073(2) Uani 0.470(2) 1 d DG U P D 2
C61D C 0.0801(9) 0.5008(5) 0.2858(6) 0.089(3) Uani 0.470(2) 1 d DG U P D 2
H61D H 0.0512 0.4578 0.2372 0.107 Uiso 0.470(2) 1 calc R U P D 2
C60D C 0.0777(11) 0.5706(7) 0.3024(7) 0.102(3) Uani 0.470(2) 1 d DG U P D 2
C59D C 0.1203(9) 0.6341(5) 0.3742(7) 0.091(3) Uani 0.470(2) 1 d DG U P D 2
H59D H 0.1187 0.6814 0.3854 0.109 Uiso 0.470(2) 1 calc R U P D 2
C62D C 0.0327(10) 0.5782(10) 0.2382(9) 0.126(3) Uani 0.470(2) 1 d D U P D 2
C63D C 0.0162(18) 0.5117(13) 0.1555(15) 0.157(5) Uani 0.470(2) 1 d D U P D 2
H63G H -0.0117 0.4652 0.1459 0.236 Uiso 0.470(2) 1 calc R U P D 2
H63H H 0.0600 0.5079 0.1512 0.236 Uiso 0.470(2) 1 calc R U P D 2
H63I H -0.0100 0.5213 0.1186 0.236 Uiso 0.470(2) 1 calc R U P D 2
C64D C -0.0370(13) 0.5715(13) 0.2517(13) 0.165(5) Uani 0.470(2) 1 d D U P D 2
H64G H -0.0285 0.6155 0.2998 0.248 Uiso 0.470(2) 1 calc R U P D 2
H64H H -0.0507 0.5271 0.2527 0.248 Uiso 0.470(2) 1 calc R U P D 2
H64I H -0.0743 0.5679 0.2109 0.248 Uiso 0.470(2) 1 calc R U P D 2
C65D C 0.0759(11) 0.6550(11) 0.2557(13) 0.155(6) Uani 0.470(2) 1 d D U P D 2
H65G H 0.0986 0.6910 0.3102 0.233 Uiso 0.470(2) 1 calc R U P D 2
H65H H 0.0444 0.6732 0.2321 0.233 Uiso 0.470(2) 1 calc R U P D 2
H65I H 0.1114 0.6485 0.2356 0.233 Uiso 0.470(2) 1 calc R U P D 2
C53D C 0.1255(7) 0.4241(6) 0.3334(7) 0.082(2) Uani 0.470(2) 1 d D U P D 2
H53D H 0.1659 0.4287 0.3697 0.098 Uiso 0.470(2) 1 calc R U P D 2
C54D C 0.0795(8) 0.3539(6) 0.2846(9) 0.077(2) Uani 0.470(2) 1 d D U P D 2
C55D C 0.0175(13) 0.3283(15) 0.2207(17) 0.083(4) Uani 0.470(2) 1 d D U P D 2
N5D N -0.0380(9) 0.3293(8) 0.1887(11) 0.107(4) Uani 0.470(2) 1 d D U P D 2
C45D C 0.0864(6) 0.2864(5) 0.2864(6) 0.076(2) Uani 0.470(2) 1 d DG U P D 2
C44D C 0.1395(5) 0.2941(4) 0.3471(5) 0.067(2) Uani 0.470(2) 1 d DG U P D 2
H44D H 0.1728 0.3417 0.3866 0.080 Uiso 0.470(2) 1 calc R U P D 2
C43D C 0.1432(5) 0.2316(5) 0.3493(5) 0.066(2) Uani 0.470(2) 1 d DG U P D 2
C48D C 0.0938(8) 0.1613(5) 0.2909(7) 0.073(3) Uani 0.470(2) 1 d DG U P D 2
H48D H 0.0963 0.1190 0.2924 0.088 Uiso 0.470(2) 1 calc R U P D 2
C47D C 0.0408(8) 0.1536(5) 0.2303(8) 0.078(2) Uani 0.470(2) 1 d DG U P D 2
C46D C 0.0371(7) 0.2161(6) 0.2280(7) 0.082(3) Uani 0.470(2) 1 d DG U P D 2
H46D H 0.0012 0.2109 0.1870 0.099 Uiso 0.470(2) 1 calc R U P D 2
C49D C -0.0092(8) 0.0740(7) 0.1641(9) 0.104(2) Uani 0.470(2) 1 d D U P D 2
C50D C -0.0165(15) 0.0119(14) 0.1809(15) 0.133(5) Uani 0.470(2) 1 d D U P D 2
H50G H 0.0288 0.0060 0.1963 0.200 Uiso 0.470(2) 1 calc R U P D 2
H50H H -0.0506 -0.0349 0.1356 0.200 Uiso 0.470(2) 1 calc R U P D 2
H50I H -0.0322 0.0258 0.2215 0.200 Uiso 0.470(2) 1 calc R U P D 2
C51D C 0.0149(14) 0.0517(15) 0.0972(13) 0.144(5) Uani 0.470(2) 1 d D U P D 2
H51G H 0.0495 0.0279 0.1025 0.216 Uiso 0.470(2) 1 calc R U P D 2
H51H H 0.0356 0.0962 0.0990 0.216 Uiso 0.470(2) 1 calc R U P D 2
H51I H -0.0256 0.0172 0.0490 0.216 Uiso 0.470(2) 1 calc R U P D 2
C52D C -0.0821(11) 0.0829(15) 0.1371(12) 0.138(5) Uani 0.470(2) 1 d D U P D 2
H52G H -0.1149 0.0561 0.1471 0.207 Uiso 0.470(2) 1 calc R U P D 2
H52H H -0.1002 0.0625 0.0831 0.207 Uiso 0.470(2) 1 calc R U P D 2
H52I H -0.0765 0.1355 0.1644 0.207 Uiso 0.470(2) 1 calc R U P D 2
C40D C 0.1946(7) 0.2447(6) 0.4157(6) 0.067(2) Uani 0.470(2) 1 d D U P D 2
H40D H 0.2344 0.2876 0.4395 0.081 Uiso 0.470(2) 1 calc R U P D 2
C41D C 0.1990(8) 0.2094(8) 0.4520(8) 0.0687(19) Uani 0.470(2) 1 d D U P D 2
C42D C 0.146(4) 0.147(4) 0.432(4) 0.082(8) Uani 0.470(2) 1 d D U P D 2
N4D N 0.0979(11) 0.0901(13) 0.4043(14) 0.119(5) Uani 0.470(2) 1 d D U P D 2
C32D C 0.2563(5) 0.2359(4) 0.5282(4) 0.062(2) Uani 0.470(2) 1 d DG U P D 2
C31D C 0.2988(5) 0.3110(4) 0.5768(5) 0.063(2) Uani 0.470(2) 1 d DG U P D 2
H31D H 0.2933 0.3445 0.5616 0.075 Uiso 0.470(2) 1 calc R U P D 2
C30D C 0.3495(5) 0.3365(4) 0.6480(4) 0.061(2) Uani 0.470(2) 1 d DG U P D 2
C35D C 0.3577(7) 0.2869(5) 0.6705(5) 0.069(3) Uani 0.470(2) 1 d DG U P D 2
H35D H 0.3920 0.3042 0.7186 0.083 Uiso 0.470(2) 1 calc R U P D 2
C34D C 0.3152(9) 0.2119(5) 0.6219(6) 0.0684(17) Uani 0.470(2) 1 d DG U P D 2
C33D C 0.2645(8) 0.1864(4) 0.5507(6) 0.066(3) Uani 0.470(2) 1 d DG U P D 2
H33D H 0.2358 0.1356 0.5178 0.080 Uiso 0.470(2) 1 calc R U P D 2
C36D C 0.3286(10) 0.1595(8) 0.6512(9) 0.0871(19) Uani 0.470(2) 1 d D U P D 2
C37D C 0.2970(11) 0.1708(11) 0.7104(9) 0.121(4) Uani 0.470(2) 1 d D U P D 2
H37G H 0.2470 0.1615 0.6877 0.182 Uiso 0.470(2) 1 calc R U P D 2
H37H H 0.3205 0.2218 0.7545 0.182 Uiso 0.470(2) 1 calc R U P D 2
H37I H 0.3038 0.1362 0.7259 0.182 Uiso 0.470(2) 1 calc R U P D 2
C38D C 0.2871(9) 0.0787(9) 0.5795(10) 0.105(4) Uani 0.470(2) 1 d D U P D 2
H38G H 0.2370 0.0696 0.5635 0.157 Uiso 0.470(2) 1 calc R U P D 2
H38H H 0.2984 0.0429 0.5915 0.157 Uiso 0.470(2) 1 calc R U P D 2
H38I H 0.3003 0.0734 0.5389 0.157 Uiso 0.470(2) 1 calc R U P D 2
C39D C 0.4068(10) 0.1653(12) 0.6870(10) 0.109(4) Uani 0.470(2) 1 d D U P D 2
H39G H 0.4086 0.1349 0.7082 0.163 Uiso 0.470(2) 1 calc R U P D 2
H39H H 0.4355 0.2171 0.7268 0.163 Uiso 0.470(2) 1 calc R U P D 2
H39I H 0.4246 0.1477 0.6480 0.163 Uiso 0.470(2) 1 calc R U P D 2
C27D C 0.3848(6) 0.4169(5) 0.6973(6) 0.066(2) Uani 0.470(2) 1 d D U P D 2
H27D H 0.3936 0.4412 0.6731 0.080 Uiso 0.470(2) 1 calc R U P D 2
C28D C 0.4065(10) 0.4616(5) 0.7729(6) 0.0625(19) Uani 0.470(2) 1 d D U P D 2
C29D C 0.395(3) 0.443(2) 0.8230(12) 0.086(7) Uani 0.470(2) 1 d D U P D 2
N3D N 0.4102(13) 0.4517(10) 0.8846(8) 0.125(4) Uani 0.470(2) 1 d D U P D 2
C19D C 0.4415(6) 0.5458(4) 0.8178(5) 0.066(2) Uani 0.470(2) 1 d DG U P D 2
C18D C 0.4261(5) 0.5844(4) 0.7829(4) 0.055(2) Uani 0.470(2) 1 d DG U P D 2
H18D H 0.3979 0.5579 0.7305 0.066 Uiso 0.470(2) 1 calc R U P D 2
C17D C 0.4523(5) 0.6622(4) 0.8255(5) 0.0512(19) Uani 0.470(2) 1 d DG U P D 2
C22D C 0.4941(8) 0.7014(3) 0.9030(5) 0.057(3) Uani 0.470(2) 1 d DG U P D 2
H22D H 0.5118 0.7540 0.9319 0.068 Uiso 0.470(2) 1 calc R U P D 2
C21D C 0.5095(10) 0.6628(5) 0.9379(4) 0.0629(19) Uani 0.470(2) 1 d DG U P D 2
C20D C 0.4832(9) 0.5851(5) 0.8953(5) 0.070(2) Uani 0.470(2) 1 d DG U P D 2
H20D H 0.4936 0.5590 0.9188 0.083 Uiso 0.470(2) 1 calc R U P D 2
C23D C 0.5483(10) 0.7105(9) 1.0264(7) 0.0791(19) Uani 0.470(2) 1 d D U P D 2
C24D C 0.5703(13) 0.6582(14) 1.0510(17) 0.099(5) Uani 0.470(2) 1 d D U P D 2
H24G H 0.5997 0.6363 1.0268 0.149 Uiso 0.470(2) 1 calc R U P D 2
H24H H 0.5285 0.6188 1.0359 0.149 Uiso 0.470(2) 1 calc R U P D 2
H24I H 0.5964 0.6868 1.1057 0.149 Uiso 0.470(2) 1 calc R U P D 2
C25D C 0.4994(14) 0.7434(12) 1.0667(15) 0.116(5) Uani 0.470(2) 1 d D U P D 2
H25G H 0.4555 0.7036 1.0455 0.174 Uiso 0.470(2) 1 calc R U P D 2
H25H H 0.4898 0.7818 1.0583 0.174 Uiso 0.470(2) 1 calc R U P D 2
H25I H 0.5232 0.7649 1.1207 0.174 Uiso 0.470(2) 1 calc R U P D 2
C26D C 0.6159(16) 0.7763(14) 1.054(2) 0.092(4) Uani 0.470(2) 1 d D U P D 2
H26G H 0.6450 0.7564 1.0283 0.138 Uiso 0.470(2) 1 calc R U P D 2
H26H H 0.6425 0.8014 1.1086 0.138 Uiso 0.470(2) 1 calc R U P D 2
H26I H 0.6020 0.8118 1.0431 0.138 Uiso 0.470(2) 1 calc R U P D 2
C14D C 0.4301(6) 0.6978(5) 0.7849(6) 0.0594(19) Uani 0.470(2) 1 d D U P D 2
H14D H 0.4212 0.6700 0.7332 0.071 Uiso 0.470(2) 1 calc R U P D 2
C15D C 0.4204(9) 0.7633(6) 0.8094(6) 0.0574(18) Uani 0.470(2) 1 d D U P D 2
C16D C 0.433(5) 0.819(3) 0.8850(14) 0.065(3) Uani 0.470(2) 1 d D U P D 2
N2D N 0.4427(13) 0.8516(8) 0.9504(7) 0.085(3) Uani 0.470(2) 1 d D U P D 2
C6D C 0.3860(5) 0.7894(5) 0.7608(4) 0.0537(19) Uani 0.470(2) 1 d DG U P D 2
C5D C 0.3430(5) 0.7364(4) 0.6844(4) 0.0542(19) Uani 0.470(2) 1 d DG U P D 2
H5D H 0.3362 0.6854 0.6643 0.065 Uiso 0.470(2) 1 calc R U P D 2
C4D C 0.3101(6) 0.7587(5) 0.6377(4) 0.060(2) Uani 0.470(2) 1 d DG U P D 2
C9D C 0.3202(9) 0.8341(5) 0.6674(6) 0.072(2) Uani 0.470(2) 1 d DG U P D 2
H9D H 0.2979 0.8492 0.6358 0.087 Uiso 0.470(2) 1 calc R U P D 2
C8D C 0.3631(11) 0.8871(4) 0.7438(6) 0.0615(16) Uani 0.470(2) 1 d DG U P D 2
C7D C 0.3960(8) 0.8647(4) 0.7905(4) 0.062(2) Uani 0.470(2) 1 d DG U P D 2
H7D H 0.4251 0.9006 0.8421 0.075 Uiso 0.470(2) 1 calc R U P D 2
C10D C 0.3723(12) 0.9703(7) 0.7763(11) 0.0805(17) Uani 0.470(2) 1 d D U P D 2
C11D C 0.3937(16) 0.999(2) 0.732(2) 0.098(5) Uani 0.470(2) 1 d D U P D 2
H11G H 0.4317 0.9829 0.7207 0.146 Uiso 0.470(2) 1 calc R U P D 2
H11H H 0.4095 1.0532 0.7609 0.146 Uiso 0.470(2) 1 calc R U P D 2
H11I H 0.3537 0.9792 0.6842 0.146 Uiso 0.470(2) 1 calc R U P D 2
C12D C 0.3047(15) 0.982(2) 0.7823(16) 0.092(4) Uani 0.470(2) 1 d D U P D 2
H12G H 0.2910 0.9614 0.8092 0.139 Uiso 0.470(2) 1 calc R U P D 2
H12H H 0.2676 0.9575 0.7317 0.139 Uiso 0.470(2) 1 calc R U P D 2
H12I H 0.3124 1.0354 0.8097 0.139 Uiso 0.470(2) 1 calc R U P D 2
C13D C 0.4320(16) 1.013(3) 0.8549(18) 0.099(4) Uani 0.470(2) 1 d D U P D 2
H13G H 0.4212 0.9935 0.8840 0.149 Uiso 0.470(2) 1 calc R U P D 2
H13H H 0.4376 1.0656 0.8805 0.149 Uiso 0.470(2) 1 calc R U P D 2
H13I H 0.4753 1.0070 0.8505 0.149 Uiso 0.470(2) 1 calc R U P D 2
C1B C 0.5071(6) 0.7466(5) 0.6568(6) 0.075(2) Uani 0.5476(18) 1 d D U P E 1
H1B H 0.4878 0.6958 0.6169 0.089 Uiso 0.5476(18) 1 calc R U P E 1
C2B C 0.4867(8) 0.7923(5) 0.6368(5) 0.0638(19) Uani 0.5476(18) 1 d D U P E 1
C3B C 0.511(3) 0.8724(6) 0.6906(12) 0.079(5) Uani 0.5476(18) 1 d D U P E 1
N1B N 0.5289(13) 0.9360(6) 0.7322(8) 0.110(4) Uani 0.5476(18) 1 d D U P E 1
C4B C 0.4357(6) 0.7671(4) 0.5587(4) 0.066(2) Uani 0.5476(18) 1 d DG U P E 1
C5B C 0.4008(5) 0.6911(4) 0.5039(4) 0.067(2) Uani 0.5476(18) 1 d DG U P E 1
H5B H 0.4098 0.6558 0.5154 0.081 Uiso 0.5476(18) 1 calc R U P E 1
C6B C 0.3527(6) 0.6674(4) 0.4321(4) 0.073(2) Uani 0.5476(18) 1 d DG U P E 1
C7B C 0.3394(9) 0.7196(5) 0.4152(5) 0.084(2) Uani 0.5476(18) 1 d DG U P E 1
H7B H 0.3069 0.7036 0.3666 0.101 Uiso 0.5476(18) 1 calc R U P E 1
C8B C 0.3743(12) 0.7957(5) 0.4700(7) 0.085(2) Uani 0.5476(18) 1 d DG U P E 1
C9B C 0.4224(10) 0.8194(3) 0.5417(6) 0.075(2) Uani 0.5476(18) 1 d DG U P E 1
H9B H 0.4460 0.8708 0.5788 0.090 Uiso 0.5476(18) 1 calc R U P E 1
C10B C 0.3564(9) 0.8541(7) 0.4519(8) 0.108(2) Uani 0.5476(18) 1 d D U P E 1
C11B C 0.4215(10) 0.9246(10) 0.5003(10) 0.128(5) Uani 0.5476(18) 1 d D U P E 1
H11D H 0.4600 0.9132 0.4870 0.192 Uiso 0.5476(18) 1 calc R U P E 1
H11E H 0.4346 0.9431 0.5535 0.192 Uiso 0.5476(18) 1 calc R U P E 1
H11F H 0.4114 0.9625 0.4912 0.192 Uiso 0.5476(18) 1 calc R U P E 1
C12B C 0.2992(10) 0.8740(10) 0.4765(9) 0.131(4) Uani 0.5476(18) 1 d D U P E 1
H12D H 0.3202 0.9145 0.5297 0.196 Uiso 0.5476(18) 1 calc R U P E 1
H12E H 0.2684 0.8306 0.4697 0.196 Uiso 0.5476(18) 1 calc R U P E 1
H12F H 0.2722 0.8896 0.4461 0.196 Uiso 0.5476(18) 1 calc R U P E 1
C13B C 0.3369(10) 0.8276(14) 0.3693(9) 0.130(5) Uani 0.5476(18) 1 d D U P E 1
H13D H 0.3790 0.8291 0.3596 0.195 Uiso 0.5476(18) 1 calc R U P E 1
H13E H 0.3158 0.8600 0.3585 0.195 Uiso 0.5476(18) 1 calc R U P E 1
H13F H 0.3036 0.7767 0.3369 0.195 Uiso 0.5476(18) 1 calc R U P E 1
C14B C 0.3200(6) 0.5850(5) 0.3782(5) 0.076(2) Uani 0.5476(18) 1 d D U P E 1
H14B H 0.3344 0.5574 0.3986 0.091 Uiso 0.5476(18) 1 calc R U P E 1
C15B C 0.2742(7) 0.5441(5) 0.3066(6) 0.068(2) Uani 0.5476(18) 1 d D U P E 1
C16B C 0.243(3) 0.5794(13) 0.2694(13) 0.089(6) Uani 0.5476(18) 1 d D U P E 1
N2B N 0.2217(16) 0.5992(8) 0.2304(10) 0.132(5) Uani 0.5476(18) 1 d D U P E 1
C17B C 0.2470(5) 0.4606(3) 0.2587(4) 0.073(2) Uani 0.5476(18) 1 d DG U P E 1
C18B C 0.2702(4) 0.4210(4) 0.2897(4) 0.072(2) Uani 0.5476(18) 1 d DG U P E 1
H18B H 0.3036 0.4468 0.3403 0.087 Uiso 0.5476(18) 1 calc R U P E 1
C19B C 0.2441(5) 0.3432(4) 0.2460(5) 0.075(2) Uani 0.5476(18) 1 d DG U P E 1
C20B C 0.1947(6) 0.3050(3) 0.1712(5) 0.080(3) Uani 0.5476(18) 1 d DG U P E 1
H20B H 0.1771 0.2524 0.1415 0.096 Uiso 0.5476(18) 1 calc R U P E 1
C21B C 0.1715(7) 0.3447(4) 0.1401(4) 0.083(3) Uani 0.5476(18) 1 d DG U P E 1
C22B C 0.1976(6) 0.4225(4) 0.1839(5) 0.083(3) Uani 0.5476(18) 1 d DG U P E 1
H22B H 0.1818 0.4493 0.1629 0.100 Uiso 0.5476(18) 1 calc R U P E 1
C23B C 0.1136(7) 0.3044(7) 0.0586(6) 0.100(3) Uani 0.5476(18) 1 d D U P E 1
C24B C 0.0886(9) 0.2194(8) 0.0160(9) 0.127(5) Uani 0.5476(18) 1 d D U P E 1
H24D H 0.1290 0.2034 0.0229 0.190 Uiso 0.5476(18) 1 calc R U P E 1
H24E H 0.0619 0.1980 -0.0377 0.190 Uiso 0.5476(18) 1 calc R U P E 1
H24F H 0.0588 0.2026 0.0355 0.190 Uiso 0.5476(18) 1 calc R U P E 1
C25B C 0.1444(16) 0.3267(12) 0.0139(14) 0.130(5) Uani 0.5476(18) 1 d D U P E 1
H25D H 0.1372 0.3724 0.0207 0.195 Uiso 0.5476(18) 1 calc R U P E 1
H25E H 0.1211 0.2870 -0.0396 0.195 Uiso 0.5476(18) 1 calc R U P E 1
H25F H 0.1944 0.3349 0.0322 0.195 Uiso 0.5476(18) 1 calc R U P E 1
C26B C 0.0491(8) 0.3269(9) 0.0603(10) 0.133(4) Uani 0.5476(18) 1 d D U P E 1
H26D H 0.0625 0.3807 0.0848 0.199 Uiso 0.5476(18) 1 calc R U P E 1
H26E H 0.0298 0.3119 0.0884 0.199 Uiso 0.5476(18) 1 calc R U P E 1
H26F H 0.0138 0.3023 0.0088 0.199 Uiso 0.5476(18) 1 calc R U P E 1
C27B C 0.2723(6) 0.3078(5) 0.2854(6) 0.077(2) Uani 0.5476(18) 1 d D U P E 1
H27B H 0.3049 0.3421 0.3362 0.092 Uiso 0.5476(18) 1 calc R U P E 1
C28B C 0.2602(10) 0.2351(5) 0.2625(7) 0.072(2) Uani 0.5476(18) 1 d D U P E 1
C29B C 0.2142(13) 0.1763(8) 0.1842(7) 0.094(4) Uani 0.5476(18) 1 d D U P E 1
N3B N 0.1782(8) 0.1276(6) 0.1232(7) 0.140(4) Uani 0.5476(18) 1 d D U P E 1
C30B C 0.2966(4) 0.2100(3) 0.3121(3) 0.067(2) Uani 0.5476(18) 1 d DG U P E 1
C31B C 0.3487(4) 0.2614(2) 0.3850(4) 0.072(2) Uani 0.5476(18) 1 d DG U P E 1
H31B H 0.3644 0.3125 0.4028 0.087 Uiso 0.5476(18) 1 calc R U P E 1
C32B C 0.3775(4) 0.2374(3) 0.4316(3) 0.066(2) Uani 0.5476(18) 1 d DG U P E 1
C33B C 0.3542(4) 0.1619(3) 0.4053(4) 0.075(2) Uani 0.5476(18) 1 d DG U P E 1
H33B H 0.3737 0.1456 0.4368 0.090 Uiso 0.5476(18) 1 calc R U P E 1
C34B C 0.3021(5) 0.1104(3) 0.3324(4) 0.071(2) Uani 0.5476(18) 1 d DG U P E 1
C35B C 0.2733(4) 0.1345(3) 0.2858(3) 0.075(2) Uani 0.5476(18) 1 d DG U P E 1
H35B H 0.2381 0.0997 0.2365 0.090 Uiso 0.5476(18) 1 calc R U P E 1
C36B C 0.2735(7) 0.0256(5) 0.3000(7) 0.092(3) Uani 0.5476(18) 1 d D U P E 1
C37B C 0.2916(16) -0.0155(19) 0.2320(13) 0.103(3) Uani 0.5476(18) 1 d D U P E 1
H37D H 0.2716 -0.0040 0.1946 0.154 Uiso 0.5476(18) 1 d R U P E 1
H37E H 0.2725 -0.0690 0.2092 0.154 Uiso 0.5476(18) 1 d R U P E 1
H37F H 0.3424 0.0002 0.2492 0.154 Uiso 0.5476(18) 1 d R U P E 1
C38B C 0.3046(9) 0.0095(9) 0.3615(9) 0.115(5) Uani 0.5476(18) 1 d D U P E 1
H38D H 0.3551 0.0222 0.3769 0.173 Uiso 0.5476(18) 1 calc R U P E 1
H38E H 0.2832 -0.0432 0.3411 0.173 Uiso 0.5476(18) 1 calc R U P E 1
H38F H 0.2952 0.0393 0.4051 0.173 Uiso 0.5476(18) 1 calc R U P E 1
C39B C 0.1914(8) 0.0012(8) 0.2759(9) 0.124(4) Uani 0.5476(18) 1 d D U P E 1
H39D H 0.1702 0.0154 0.2413 0.186 Uiso 0.5476(18) 1 calc R U P E 1
H39E H 0.1820 0.0259 0.3207 0.186 Uiso 0.5476(18) 1 calc R U P E 1
H39F H 0.1716 -0.0526 0.2509 0.186 Uiso 0.5476(18) 1 calc R U P E 1
C40B C 0.4290(6) 0.2955(5) 0.5068(5) 0.071(2) Uani 0.5476(18) 1 d D U P E 1
H40B H 0.4365 0.3440 0.5167 0.086 Uiso 0.5476(18) 1 calc R U P E 1
C41B C 0.469(3) 0.2935(6) 0.5656(14) 0.0717(17) Uani 0.5476(18) 1 d D U P E 1
C42B C 0.4637(14) 0.2228(6) 0.5591(8) 0.090(3) Uani 0.5476(18) 1 d D U P E 1
N4B N 0.4648(8) 0.1701(6) 0.5580(7) 0.125(3) Uani 0.5476(18) 1 d D U P E 1
C43B C 0.5174(4) 0.3621(3) 0.6436(3) 0.069(2) Uani 0.5476(18) 1 d DG U P E 1
C44B C 0.5283(4) 0.4332(3) 0.6566(3) 0.075(2) Uani 0.5476(18) 1 d DG U P E 1
H44B H 0.5077 0.4387 0.6162 0.090 Uiso 0.5476(18) 1 calc R U P E 1
C45B C 0.5698(4) 0.4961(3) 0.7292(4) 0.067(2) Uani 0.5476(18) 1 d DG U P E 1
C46B C 0.6003(5) 0.4879(3) 0.7888(3) 0.085(3) Uani 0.5476(18) 1 d DG U P E 1
H46B H 0.6283 0.5304 0.8379 0.102 Uiso 0.5476(18) 1 calc R U P E 1
C47B C 0.5893(5) 0.4168(4) 0.7759(4) 0.080(2) Uani 0.5476(18) 1 d DG U P E 1
C48B C 0.5479(5) 0.3539(3) 0.7033(4) 0.077(2) Uani 0.5476(18) 1 d DG U P E 1
H48B H 0.5405 0.3059 0.6946 0.093 Uiso 0.5476(18) 1 calc R U P E 1
C49B C 0.6215(8) 0.4112(8) 0.8451(7) 0.110(3) Uani 0.5476(18) 1 d D U P E 1
C50B C 0.6489(10) 0.3464(9) 0.8193(11) 0.126(5) Uani 0.5476(18) 1 d D U P E 1
H50D H 0.6878 0.3585 0.8071 0.189 Uiso 0.5476(18) 1 calc R U P E 1
H50E H 0.6114 0.3017 0.7747 0.189 Uiso 0.5476(18) 1 calc R U P E 1
H50F H 0.6649 0.3378 0.8598 0.189 Uiso 0.5476(18) 1 calc R U P E 1
C51B C 0.6831(9) 0.4831(10) 0.9157(11) 0.127(4) Uani 0.5476(18) 1 d D U P E 1
H51D H 0.7167 0.5000 0.8998 0.191 Uiso 0.5476(18) 1 calc R U P E 1
H51E H 0.7063 0.4718 0.9522 0.191 Uiso 0.5476(18) 1 calc R U P E 1
H51F H 0.6645 0.5221 0.9389 0.191 Uiso 0.5476(18) 1 calc R U P E 1
C52B C 0.5636(10) 0.4009(10) 0.8730(10) 0.144(5) Uani 0.5476(18) 1 d D U P E 1
H52D H 0.5540 0.4471 0.8960 0.215 Uiso 0.5476(18) 1 calc R U P E 1
H52E H 0.5795 0.3881 0.9102 0.215 Uiso 0.5476(18) 1 calc R U P E 1
H52F H 0.5209 0.3610 0.8302 0.215 Uiso 0.5476(18) 1 calc R U P E 1
C53B C 0.5755(6) 0.5693(5) 0.7395(5) 0.072(2) Uani 0.5476(18) 1 d D U P E 1
H53B H 0.5497 0.5662 0.6948 0.087 Uiso 0.5476(18) 1 calc R U P E 1
C54B C 0.6096(11) 0.6387(6) 0.7993(6) 0.0637(19) Uani 0.5476(18) 1 d D U P E 1
C55B C 0.6461(10) 0.6536(7) 0.8723(7) 0.073(3) Uani 0.5476(18) 1 d D U P E 1
N5B N 0.6791(7) 0.6704(6) 0.9322(6) 0.108(3) Uani 0.5476(18) 1 d D U P E 1
C56B C 0.6012(5) 0.7067(3) 0.7981(4) 0.070(2) Uani 0.5476(18) 1 d DG U P E 1
C57B C 0.5607(4) 0.6987(3) 0.7308(3) 0.065(2) Uani 0.5476(18) 1 d DG U P E 1
H57B H 0.5376 0.6508 0.6857 0.078 Uiso 0.5476(18) 1 calc R U P E 1
C58B C 0.5542(4) 0.7613(4) 0.7300(3) 0.066(2) Uani 0.5476(18) 1 d DG U P E 1
C59B C 0.5883(6) 0.8321(3) 0.7967(4) 0.072(2) Uani 0.5476(18) 1 d DG U P E 1
H59B H 0.5839 0.8745 0.7962 0.087 Uiso 0.5476(18) 1 calc R U P E 1
C60B C 0.6288(7) 0.8401(3) 0.8640(4) 0.075(2) Uani 0.5476(18) 1 d DG U P E 1
C61B C 0.6353(7) 0.7775(4) 0.8647(4) 0.071(2) Uani 0.5476(18) 1 d DG U P E 1
H61B H 0.6627 0.7829 0.9102 0.085 Uiso 0.5476(18) 1 calc R U P E 1
C62B C 0.6643(8) 0.9194(6) 0.9381(7) 0.087(2) Uani 0.5476(18) 1 d D U P E 1
C63B C 0.7265(8) 0.9199(11) 1.0000(10) 0.118(5) Uani 0.5476(18) 1 d D U P E 1
H63D H 0.7648 0.9675 1.0293 0.177 Uiso 0.5476(18) 1 calc R U P E 1
H63E H 0.7432 0.8798 0.9748 0.177 Uiso 0.5476(18) 1 calc R U P E 1
H63F H 0.7093 0.9128 1.0336 0.177 Uiso 0.5476(18) 1 calc R U P E 1
C64B C 0.6115(10) 0.9437(10) 0.9742(10) 0.127(5) Uani 0.5476(18) 1 d D U P E 1
H64D H 0.5691 0.9370 0.9360 0.191 Uiso 0.5476(18) 1 calc R U P E 1
H64E H 0.6332 0.9959 1.0157 0.191 Uiso 0.5476(18) 1 calc R U P E 1
H64F H 0.5995 0.9132 0.9932 0.191 Uiso 0.5476(18) 1 calc R U P E 1
C65B C 0.7048(11) 0.9845(12) 0.9322(14) 0.126(5) Uani 0.5476(18) 1 d D U P E 1
H65D H 0.6706 0.9964 0.9032 0.189 Uiso 0.5476(18) 1 calc R U P E 1
H65E H 0.7352 0.9677 0.9069 0.189 Uiso 0.5476(18) 1 calc R U P E 1
H65F H 0.7330 1.0288 0.9828 0.189 Uiso 0.5476(18) 1 calc R U P E 1
C1E C 0.4615(7) 0.7446(6) 0.5958(6) 0.075(2) Uani 0.4524(18) 1 d D U P E 2
H1E H 0.4606 0.6982 0.5892 0.089 Uiso 0.4524(18) 1 calc R U P E 2
C2E C 0.5052(10) 0.8031(6) 0.6653(6) 0.0638(19) Uani 0.4524(18) 1 d D U P E 2
C3E C 0.516(3) 0.8781(7) 0.6824(16) 0.079(5) Uani 0.4524(18) 1 d D U P E 2
N1E N 0.5268(17) 0.9385(7) 0.6990(10) 0.110(4) Uani 0.4524(18) 1 d D U P E 2
C58E C 0.5475(5) 0.7975(4) 0.7298(4) 0.066(2) Uani 0.4524(18) 1 d DG U P E 2
C57E C 0.5500(5) 0.7290(4) 0.7177(4) 0.065(2) Uani 0.4524(18) 1 d DG U P E 2
H57E H 0.5259 0.6853 0.6687 0.078 Uiso 0.4524(18) 1 calc R U P E 2
C56E C 0.5882(6) 0.7250(4) 0.7781(5) 0.070(2) Uani 0.4524(18) 1 d DG U P E 2
C61E C 0.6238(8) 0.7896(6) 0.8506(5) 0.071(2) Uani 0.4524(18) 1 d DG U P E 2
H61E H 0.6496 0.7869 0.8914 0.085 Uiso 0.4524(18) 1 calc R U P E 2
C60E C 0.6213(9) 0.8581(5) 0.8627(4) 0.075(2) Uani 0.4524(18) 1 d DG U P E 2
C59E C 0.5831(8) 0.8621(4) 0.8023(5) 0.072(2) Uani 0.4524(18) 1 d DG U P E 2
H59E H 0.5814 0.9085 0.8105 0.087 Uiso 0.4524(18) 1 calc R U P E 2
C62E C 0.6628(9) 0.9292(8) 0.9436(7) 0.087(2) Uani 0.4524(18) 1 d D U P E 2
C63E C 0.6891(11) 0.9151(14) 1.0061(12) 0.118(5) Uani 0.4524(18) 1 d D U P E 2
H63J H 0.7130 0.8792 0.9918 0.177 Uiso 0.4524(18) 1 calc R U P E 2
H63K H 0.6495 0.8954 1.0136 0.177 Uiso 0.4524(18) 1 calc R U P E 2
H63L H 0.7217 0.9617 1.0528 0.177 Uiso 0.4524(18) 1 calc R U P E 2
C64E C 0.6104(12) 0.9698(13) 0.9541(13) 0.127(5) Uani 0.4524(18) 1 d D U P E 2
H64J H 0.6004 0.9853 0.9185 0.191 Uiso 0.4524(18) 1 calc R U P E 2
H64K H 0.6304 1.0135 1.0056 0.191 Uiso 0.4524(18) 1 calc R U P E 2
H64L H 0.5672 0.9365 0.9449 0.191 Uiso 0.4524(18) 1 calc R U P E 2
C65E C 0.7288(13) 0.9682(15) 0.9406(18) 0.126(5) Uani 0.4524(18) 1 d D U P E 2
H65J H 0.7166 0.9600 0.8907 0.189 Uiso 0.4524(18) 1 calc R U P E 2
H65K H 0.7651 0.9475 0.9507 0.189 Uiso 0.4524(18) 1 calc R U P E 2
H65L H 0.7462 1.0214 0.9787 0.189 Uiso 0.4524(18) 1 calc R U P E 2
C53E C 0.5825(7) 0.6499(6) 0.7620(7) 0.072(2) Uani 0.4524(18) 1 d D U P E 2
H53E H 0.5532 0.6107 0.7115 0.087 Uiso 0.4524(18) 1 calc R U P E 2
C54E C 0.6124(14) 0.6278(6) 0.8078(8) 0.0637(19) Uani 0.4524(18) 1 d D U P E 2
C55E C 0.6636(13) 0.6803(9) 0.8839(8) 0.073(3) Uani 0.4524(18) 1 d D U P E 2
N5E N 0.7050(9) 0.7183(7) 0.9455(7) 0.108(3) Uani 0.4524(18) 1 d D U P E 2
C45E C 0.5991(5) 0.5461(3) 0.7789(4) 0.067(2) Uani 0.4524(18) 1 d DG U P E 2
C44E C 0.5573(5) 0.4907(4) 0.7028(4) 0.075(2) Uani 0.4524(18) 1 d DG U P E 2
H44E H 0.5403 0.5040 0.6678 0.090 Uiso 0.4524(18) 1 calc R U P E 2
C43E C 0.5406(5) 0.4157(4) 0.6786(4) 0.069(2) Uani 0.4524(18) 1 d DG U P E 2
C48E C 0.5657(6) 0.3961(3) 0.7304(5) 0.077(2) Uani 0.4524(18) 1 d DG U P E 2
H48E H 0.5544 0.3454 0.7140 0.093 Uiso 0.4524(18) 1 calc R U P E 2
C47E C 0.6075(7) 0.4515(4) 0.8064(5) 0.080(2) Uani 0.4524(18) 1 d DG U P E 2
C46E C 0.6242(6) 0.5265(4) 0.8306(4) 0.085(3) Uani 0.4524(18) 1 d DG U P E 2
H46E H 0.6525 0.5640 0.8820 0.102 Uiso 0.4524(18) 1 calc R U P E 2
C49E C 0.6310(9) 0.4297(9) 0.8649(9) 0.110(3) Uani 0.4524(18) 1 d D U P E 2
C50E C 0.6156(12) 0.3461(10) 0.8373(13) 0.126(5) Uani 0.4524(18) 1 d D U P E 2
H50J H 0.6411 0.3255 0.8067 0.189 Uiso 0.4524(18) 1 calc R U P E 2
H50K H 0.5655 0.3187 0.8070 0.189 Uiso 0.4524(18) 1 calc R U P E 2
H50L H 0.6306 0.3419 0.8809 0.189 Uiso 0.4524(18) 1 calc R U P E 2
C51E C 0.7118(10) 0.4729(13) 0.9157(15) 0.127(4) Uani 0.4524(18) 1 d D U P E 2
H51J H 0.7232 0.5244 0.9296 0.191 Uiso 0.4524(18) 1 calc R U P E 2
H51K H 0.7381 0.4491 0.8877 0.191 Uiso 0.4524(18) 1 calc R U P E 2
H51L H 0.7242 0.4720 0.9613 0.191 Uiso 0.4524(18) 1 calc R U P E 2
C52E C 0.5936(12) 0.4588(12) 0.9195(12) 0.144(5) Uani 0.4524(18) 1 d D U P E 2
H52J H 0.6147 0.5128 0.9531 0.215 Uiso 0.4524(18) 1 calc R U P E 2
H52K H 0.5989 0.4366 0.9493 0.215 Uiso 0.4524(18) 1 calc R U P E 2
H52L H 0.5439 0.4450 0.8898 0.215 Uiso 0.4524(18) 1 calc R U P E 2
C40E C 0.4938(7) 0.3627(5) 0.6005(7) 0.071(2) Uani 0.4524(18) 1 d D U P E 2
H40E H 0.4825 0.3846 0.5726 0.086 Uiso 0.4524(18) 1 calc R U P E 2
C41E C 0.463(4) 0.2888(8) 0.5594(16) 0.0717(17) Uani 0.4524(18) 1 d D U P E 2
C42E C 0.4777(17) 0.2437(9) 0.5897(10) 0.090(3) Uani 0.4524(18) 1 d D U P E 2
N4E N 0.4960(9) 0.2131(7) 0.6168(8) 0.125(3) Uani 0.4524(18) 1 d D U P E 2
C32E C 0.4104(4) 0.2426(4) 0.4769(4) 0.066(2) Uani 0.4524(18) 1 d DG U P E 2
C31E C 0.3869(5) 0.2775(3) 0.4401(4) 0.072(2) Uani 0.4524(18) 1 d DG U P E 2
H31E H 0.4054 0.3298 0.4655 0.087 Uiso 0.4524(18) 1 calc R U P E 2
C30E C 0.3361(5) 0.2349(4) 0.3656(4) 0.067(2) Uani 0.4524(18) 1 d DG U P E 2
C35E C 0.3087(5) 0.1575(4) 0.3280(4) 0.075(2) Uani 0.4524(18) 1 d DG U P E 2
H35E H 0.2743 0.1287 0.2777 0.090 Uiso 0.4524(18) 1 calc R U P E 2
C34E C 0.3322(6) 0.1226(3) 0.3649(5) 0.071(2) Uani 0.4524(18) 1 d DG U P E 2
C33E C 0.3831(6) 0.1652(4) 0.4394(5) 0.075(2) Uani 0.4524(18) 1 d DG U P E 2
H33E H 0.3990 0.1417 0.4643 0.090 Uiso 0.4524(18) 1 calc R U P E 2
C36E C 0.2991(9) 0.0363(6) 0.3220(9) 0.092(3) Uani 0.4524(18) 1 d D U P E 2
C37E C 0.2865(19) -0.004(2) 0.2398(15) 0.103(3) Uani 0.4524(18) 1 d D U P E 2
H37J H 0.3313 0.0044 0.2359 0.154 Uiso 0.4524(18) 1 calc R U P E 2
H37K H 0.2577 0.0159 0.2153 0.154 Uiso 0.4524(18) 1 calc R U P E 2
H37L H 0.2624 -0.0567 0.2149 0.154 Uiso 0.4524(18) 1 calc R U P E 2
C38E C 0.3463(11) 0.0055(11) 0.3541(12) 0.115(5) Uani 0.4524(18) 1 d D U P E 2
H38J H 0.3904 0.0172 0.3498 0.173 Uiso 0.4524(18) 1 calc R U P E 2
H38K H 0.3241 -0.0483 0.3265 0.173 Uiso 0.4524(18) 1 calc R U P E 2
H38L H 0.3554 0.0275 0.4072 0.173 Uiso 0.4524(18) 1 calc R U P E 2
C39E C 0.2292(10) 0.0158(10) 0.3253(11) 0.124(4) Uani 0.4524(18) 1 d D U P E 2
H39J H 0.1980 0.0346 0.3023 0.186 Uiso 0.4524(18) 1 calc R U P E 2
H39K H 0.2362 0.0378 0.3778 0.186 Uiso 0.4524(18) 1 calc R U P E 2
H39L H 0.2083 -0.0382 0.2978 0.186 Uiso 0.4524(18) 1 calc R U P E 2
C27E C 0.3142(7) 0.2773(7) 0.3322(7) 0.077(2) Uani 0.4524(18) 1 d D U P E 2
H27E H 0.3404 0.3289 0.3632 0.092 Uiso 0.4524(18) 1 calc R U P E 2
C28E C 0.2643(12) 0.2561(7) 0.2663(9) 0.072(2) Uani 0.4524(18) 1 d D U P E 2
C29E C 0.2189(16) 0.1797(8) 0.2097(10) 0.094(4) Uani 0.4524(18) 1 d D U P E 2
N3E N 0.1840(11) 0.1193(7) 0.1672(9) 0.140(4) Uani 0.4524(18) 1 d D U P E 2
C19E C 0.2459(6) 0.3100(4) 0.2429(6) 0.075(2) Uani 0.4524(18) 1 d DG U P E 2
C18E C 0.2757(5) 0.3871(4) 0.2939(5) 0.072(2) Uani 0.4524(18) 1 d DG U P E 2
H18E H 0.3078 0.4074 0.3440 0.087 Uiso 0.4524(18) 1 calc R U P E 2
C17E C 0.2580(6) 0.4342(4) 0.2709(5) 0.073(2) Uani 0.4524(18) 1 d DG U P E 2
C22E C 0.2106(7) 0.4042(5) 0.1968(6) 0.083(3) Uani 0.4524(18) 1 d DG U P E 2
H22E H 0.1986 0.4361 0.1812 0.100 Uiso 0.4524(18) 1 calc R U P E 2
C21E C 0.1808(9) 0.3271(5) 0.1458(5) 0.083(3) Uani 0.4524(18) 1 d DG U P E 2
C20E C 0.1985(8) 0.2799(4) 0.1688(6) 0.080(3) Uani 0.4524(18) 1 d DG U P E 2
H20E H 0.1784 0.2278 0.1343 0.096 Uiso 0.4524(18) 1 calc R U P E 2
C23E C 0.1309(9) 0.2958(9) 0.0623(7) 0.100(3) Uani 0.4524(18) 1 d D U P E 2
C24E C 0.1362(11) 0.2224(9) 0.0079(11) 0.127(5) Uani 0.4524(18) 1 d D U P E 2
H24J H 0.1843 0.2302 0.0128 0.190 Uiso 0.4524(18) 1 calc R U P E 2
H24K H 0.1050 0.2040 -0.0437 0.190 Uiso 0.4524(18) 1 calc R U P E 2
H24L H 0.1225 0.1860 0.0200 0.190 Uiso 0.4524(18) 1 calc R U P E 2
C25E C 0.143(2) 0.3474(15) 0.0349(19) 0.130(5) Uani 0.4524(18) 1 d D U P E 2
H25J H 0.1909 0.3598 0.0397 0.195 Uiso 0.4524(18) 1 calc R U P E 2
H25K H 0.1347 0.3928 0.0654 0.195 Uiso 0.4524(18) 1 calc R U P E 2
H25L H 0.1104 0.3225 -0.0179 0.195 Uiso 0.4524(18) 1 calc R U P E 2
C26E C 0.0582(10) 0.2785(11) 0.0584(11) 0.133(4) Uani 0.4524(18) 1 d D U P E 2
H26J H 0.0524 0.3242 0.0921 0.199 Uiso 0.4524(18) 1 calc R U P E 2
H26K H 0.0506 0.2436 0.0739 0.199 Uiso 0.4524(18) 1 calc R U P E 2
H26L H 0.0242 0.2562 0.0068 0.199 Uiso 0.4524(18) 1 calc R U P E 2
C14E C 0.2934(7) 0.5138(6) 0.3301(7) 0.076(2) Uani 0.4524(18) 1 d D U P E 2
H14E H 0.3244 0.5239 0.3767 0.091 Uiso 0.4524(18) 1 calc R U P E 2
C15E C 0.2896(9) 0.5745(6) 0.3302(7) 0.068(2) Uani 0.4524(18) 1 d D U P E 2
C16E C 0.250(3) 0.5681(16) 0.2607(15) 0.089(6) Uani 0.4524(18) 1 d D U P E 2
N2E N 0.211(2) 0.5659(11) 0.2109(13) 0.132(5) Uani 0.4524(18) 1 d D U P E 2
C6E C 0.3316(8) 0.6544(5) 0.3983(5) 0.073(2) Uani 0.4524(18) 1 d DG U P E 2
C5E C 0.3771(6) 0.6660(5) 0.4656(5) 0.067(2) Uani 0.4524(18) 1 d DG U P E 2
H5E H 0.3820 0.6249 0.4685 0.081 Uiso 0.4524(18) 1 calc R U P E 2
C4E C 0.4154(7) 0.7384(5) 0.5287(5) 0.066(2) Uani 0.4524(18) 1 d DG U P E 2
C9E C 0.4082(12) 0.7992(4) 0.5244(7) 0.075(2) Uani 0.4524(18) 1 d DG U P E 2
H9E H 0.4341 0.8482 0.5671 0.090 Uiso 0.4524(18) 1 calc R U P E 2
C8E C 0.3627(15) 0.7876(6) 0.4570(9) 0.085(2) Uani 0.4524(18) 1 d DG U P E 2
C7E C 0.3244(12) 0.7152(7) 0.3940(7) 0.084(2) Uani 0.4524(18) 1 d DG U P E 2
H7E H 0.2937 0.7074 0.3484 0.101 Uiso 0.4524(18) 1 calc R U P E 2
C10E C 0.3540(10) 0.8542(8) 0.4494(10) 0.108(2) Uani 0.4524(18) 1 d D U P E 2
C11E C 0.3974(13) 0.9314(12) 0.5216(12) 0.128(5) Uani 0.4524(18) 1 d D U P E 2
H11J H 0.3911 0.9695 0.5114 0.192 Uiso 0.4524(18) 1 calc R U P E 2
H11K H 0.4468 0.9367 0.5384 0.192 Uiso 0.4524(18) 1 calc R U P E 2
H11L H 0.3820 0.9371 0.5610 0.192 Uiso 0.4524(18) 1 calc R U P E 2
C12E C 0.2763(11) 0.8452(12) 0.4271(11) 0.131(4) Uani 0.4524(18) 1 d D U P E 2
H12J H 0.2689 0.8865 0.4231 0.196 Uiso 0.4524(18) 1 calc R U P E 2
H12K H 0.2624 0.8450 0.4655 0.196 Uiso 0.4524(18) 1 calc R U P E 2
H12L H 0.2483 0.7984 0.3786 0.196 Uiso 0.4524(18) 1 calc R U P E 2
C13E C 0.3744(13) 0.8442(18) 0.3843(12) 0.130(5) Uani 0.4524(18) 1 d D U P E 2
H13J H 0.4239 0.8500 0.3990 0.195 Uiso 0.4524(18) 1 calc R U P E 2
H13K H 0.3660 0.8817 0.3738 0.195 Uiso 0.4524(18) 1 calc R U P E 2
H13L H 0.3461 0.7947 0.3392 0.195 Uiso 0.4524(18) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O2 P1 O2 180.0 2_666 .
O2 P1 O4 114.9(6) 2_666 2_666
O2 P1 O4 65.1(6) . 2_666
O2 P1 O4 65.1(6) 2_666 .
O2 P1 O4 114.9(6) . .
O4 P1 O4 180.0 2_666 .
O2 P1 O3 113.9(6) 2_666 2_666
O2 P1 O3 66.1(6) . 2_666
O4 P1 O3 108.1(5) 2_666 2_666
O4 P1 O3 71.9(5) . 2_666
O2 P1 O3 66.1(6) 2_666 .
O2 P1 O3 113.9(6) . .
O4 P1 O3 71.9(5) 2_666 .
O4 P1 O3 108.1(5) . .
O3 P1 O3 180.0 2_666 .
O2 P1 O1 73.6(6) 2_666 .
O2 P1 O1 106.4(6) . .
O4 P1 O1 72.0(6) 2_666 .
O4 P1 O1 108.0(6) . .
O3 P1 O1 75.2(7) 2_666 .
O3 P1 O1 104.8(7) . .
O2 P1 O1 106.4(6) 2_666 2_666
O2 P1 O1 73.6(6) . 2_666
O4 P1 O1 108.0(6) 2_666 2_666
O4 P1 O1 72.0(6) . 2_666
O3 P1 O1 104.8(7) 2_666 2_666
O3 P1 O1 75.2(7) . 2_666
O1 P1 O1 180.0(6) . 2_666
P1 O1 O4 53.2(4) . 2_666
P1 O1 O2 51.5(4) . 2_666
O4 O1 O2 88.7(7) 2_666 2_666
P1 O1 H1O 109.5 . .
O4 O1 H1O 93.4 2_666 .
O2 O1 H1O 152.4 2_666 .
P1 O2 O4 58.6(5) . 2_666
P1 O2 O3 58.4(5) . 2_666
O4 O2 O3 98.6(7) 2_666 2_666
P1 O2 O1 54.9(4) . 2_666
O4 O2 O1 92.6(7) 2_666 2_666
O3 O2 O1 89.6(7) 2_666 2_666
P1 O2 H2O 109.3 . .
O4 O2 H2O 94.1 2_666 .
O3 O2 H2O 65.3 2_666 .
O1 O2 H2O 154.7 2_666 .
P1 O3 O2 55.5(4) . 2_666
P1 O3 O4 53.7(4) . 2_666
O2 O3 O4 94.8(7) 2_666 2_666
P1 O3 H3O 109.0 . .
O2 O3 H3O 91.3 2_666 .
O4 O3 H3O 150.6 2_666 .
P1 O4 O2 56.3(5) . 2_666
P1 O4 O3 54.4(4) . 2_666
O2 O4 O3 95.6(7) 2_666 2_666
P1 O4 O1 54.8(4) . 2_666
O2 O4 O1 90.4(6) 2_666 2_666
O3 O4 O1 85.5(7) 2_666 2_666
P1 O4 H4O 108.9 . .
O2 O4 H4O 65.1 2_666 .
O3 O4 H4O 160.6 2_666 .
O1 O4 H4O 91.7 2_666 .
O5 P2 O8 111.7(12) . .
O5 P2 O7 117.8(11) . .
O8 P2 O7 103.4(9) . .
O5 P2 O6 108.2(9) . .
O8 P2 O6 105.4(11) . .
O7 P2 O6 109.6(10) . .
P2 O5 H5O 109.6 . .
P2 O6 H6O 108.4 . .
P2 O7 H7O 108.8 . .
P2 O8 H8O 109.1 . .
O5D P2D O8D 117.0(12) . .
O5D P2D O7D 109.7(11) . .
O8D P2D O7D 111.0(10) . .
O5D P2D O6D 103.8(9) . .
O8D P2D O6D 104.9(11) . .
O7D P2D O6D 110.1(11) . .
O5D P2D H5OD 25.0 . .
O8D P2D H5OD 104.7 . .
O7D P2D H5OD 96.9 . .
O6D P2D H5OD 128.7 . .
O5D P2D H8OD 135.9 . .
O8D P2D H8OD 25.0 . .
O7D P2D H8OD 87.0 . .
O6D P2D H8OD 108.1 . .
H5OD P2D H8OD 116.3 . .
P2D O5D H5OD 109.3 . .
P2D O6D H6OD 108.7 . .
P2D O7D H7OD 109.3 . .
P2D O8D H8OD 108.4 . .
C74 N6 C78 113.1(6) . .
C74 N6 C66 104.0(5) . .
C78 N6 C66 112.6(6) . .
C74 N6 C70 111.1(6) . .
C78 N6 C70 105.5(6) . .
C66 N6 C70 110.6(6) . .
C67 C66 N6 115.3(6) . .
C67 C66 H66A 108.5 . .
N6 C66 H66A 108.5 . .
C67 C66 H66B 108.5 . .
N6 C66 H66B 108.5 . .
H66A C66 H66B 107.5 . .
C66 C67 C68 109.5(6) . .
C66 C67 H67A 109.8 . .
C68 C67 H67A 109.8 . .
C66 C67 H67B 109.8 . .
C68 C67 H67B 109.8 . .
H67A C67 H67B 108.2 . .
C69 C68 C67 114.0(8) . .
C69 C68 H68A 108.7 . .
C67 C68 H68A 108.7 . .
C69 C68 H68B 108.7 . .
C67 C68 H68B 108.7 . .
H68A C68 H68B 107.6 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 N6 119.8(7) . .
C71 C70 H70A 107.4 . .
N6 C70 H70A 107.4 . .
C71 C70 H70B 107.4 . .
N6 C70 H70B 107.4 . .
H70A C70 H70B 106.9 . .
C70 C71 C72 107.3(8) . .
C70 C71 H71A 110.3 . .
C72 C71 H71A 110.3 . .
C70 C71 H71B 110.3 . .
C72 C71 H71B 110.3 . .
H71A C71 H71B 108.5 . .
C73 C72 C71 110.2(10) . .
C73 C72 H72A 109.6 . .
C71 C72 H72A 109.6 . .
C73 C72 H72B 109.6 . .
C71 C72 H72B 109.6 . .
H72A C72 H72B 108.1 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N6 C74 C75 115.7(7) . .
N6 C74 H74A 108.4 . .
C75 C74 H74A 108.4 . .
N6 C74 H74B 108.4 . .
C75 C74 H74B 108.4 . .
H74A C74 H74B 107.4 . .
C74 C75 C76 108.4(8) . .
C74 C75 H75A 110.0 . .
C76 C75 H75A 110.0 . .
C74 C75 H75B 110.0 . .
C76 C75 H75B 110.0 . .
H75A C75 H75B 108.4 . .
C77 C76 C75 109.7(15) . .
C77 C76 H76A 109.7 . .
C75 C76 H76A 109.7 . .
C77 C76 H76B 109.7 . .
C75 C76 H76B 109.7 . .
H76A C76 H76B 108.2 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N6 C78 C79 116.8(6) . .
N6 C78 H78A 108.1 . .
C79 C78 H78A 108.1 . .
N6 C78 H78B 108.1 . .
C79 C78 H78B 108.1 . .
H78A C78 H78B 107.3 . .
C80 C79 C78 109.6(6) . .
C80 C79 H79A 109.8 . .
C78 C79 H79A 109.8 . .
C80 C79 H79B 109.8 . .
C78 C79 H79B 109.8 . .
H79A C79 H79B 108.2 . .
C81 C80 C79 114.3(7) . .
C81 C80 H80A 108.7 . .
C79 C80 H80A 108.7 . .
C81 C80 H80B 108.7 . .
C79 C80 H80B 108.7 . .
H80A C80 H80B 107.6 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C82 N7 C86 106.2(15) . .
C82 N7 C94 104.8(16) . .
C86 N7 C94 101.9(18) . .
C82 N7 C90 110.3(15) . .
C86 N7 C90 112.8(16) . .
C94 N7 C90 119.6(17) . .
C83 C82 N7 117.2(19) . .
C83 C82 H82A 108.0 . .
N7 C82 H82A 108.0 . .
C83 C82 H82B 108.0 . .
N7 C82 H82B 108.0 . .
H82A C82 H82B 107.2 . .
C82 C83 C84 121(2) . .
C82 C83 H83A 107.1 . .
C84 C83 H83A 107.1 . .
C82 C83 H83B 107.1 . .
C84 C83 H83B 107.1 . .
H83A C83 H83B 106.8 . .
C83 C84 C85 126(3) . .
C83 C84 H84A 105.7 . .
C85 C84 H84A 105.7 . .
C83 C84 H84B 105.7 . .
C85 C84 H84B 105.7 . .
H84A C84 H84B 106.2 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C87 C86 N7 152(2) . .
C87 C86 H86A 98.6 . .
N7 C86 H86A 98.6 . .
C87 C86 H86B 98.6 . .
N7 C86 H86B 98.6 . .
H86A C86 H86B 103.9 . .
C86 C87 C88 127(2) . .
C86 C87 H87A 105.5 . .
C88 C87 H87A 105.5 . .
C86 C87 H87B 105.5 . .
C88 C87 H87B 105.5 . .
H87A C87 H87B 106.0 . .
C87 C88 C89 127(2) . .
C87 C88 H88A 105.6 . .
C89 C88 H88A 105.6 . .
C87 C88 H88B 105.6 . .
C89 C88 H88B 105.6 . .
H88A C88 H88B 106.1 . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C91 C90 N7 126.4(17) . .
C91 C90 H90A 105.7 . .
N7 C90 H90A 105.7 . .
C91 C90 H90B 105.7 . .
N7 C90 H90B 105.7 . .
H90A C90 H90B 106.2 . .
C90 C91 C92 128.5(19) . .
C90 C91 H91A 105.2 . .
C92 C91 H91A 105.2 . .
C90 C91 H91B 105.2 . .
C92 C91 H91B 105.2 . .
H91A C91 H91B 105.9 . .
C91 C92 C93 120(2) . .
C91 C92 H92A 107.4 . .
C93 C92 H92A 107.4 . .
C91 C92 H92B 107.4 . .
C93 C92 H92B 107.4 . .
H92A C92 H92B 106.9 . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C95 C94 N7 127(3) . .
C95 C94 H94A 105.5 . .
N7 C94 H94A 105.5 . .
C95 C94 H94B 105.5 . .
N7 C94 H94B 105.5 . .
H94A C94 H94B 106.1 . .
C94 C95 C96 129(3) . .
C94 C95 H95A 105.1 . .
C96 C95 H95A 105.1 . .
C94 C95 H95B 105.1 . .
C96 C95 H95B 105.1 . .
H95A C95 H95B 105.9 . .
C95 C96 C97 124(3) . .
C95 C96 H96A 106.2 . .
C97 C96 H96A 106.2 . .
C95 C96 H96B 106.2 . .
C97 C96 H96B 106.2 . .
H96A C96 H96B 106.4 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C2A C1A C58A 130.8(9) . .
C2A C1A H1A 114.6 . .
C58A C1A H1A 114.6 . .
C1A C2A C3A 128.7(13) . .
C1A C2A C4A 124.0(9) . .
C3A C2A C4A 107.2(12) . .
N1A C3A C2A 165(3) . .
C5A C4A C9A 120.0 . .
C5A C4A C2A 119.4(6) . .
C9A C4A C2A 120.6(6) . .
C4A C5A C6A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C5A C6A C7A 120.0 . .
C5A C6A C14A 115.4(6) . .
C7A C6A C14A 124.3(6) . .
C8A C7A C6A 120.0 . .
C8A C7A H7A 120.0 . .
C6A C7A H7A 120.0 . .
C7A C8A C9A 120.0 . .
C7A C8A C10A 119.7(8) . .
C9A C8A C10A 120.3(8) . .
C8A C9A C4A 120.0 . .
C8A C9A H9A 120.0 . .
C4A C9A H9A 120.0 . .
C13A C10A C8A 117(2) . .
C13A C10A C11A 106.6(16) . .
C8A C10A C11A 108.3(19) . .
C13A C10A C12A 111.3(16) . .
C8A C10A C12A 105.3(19) . .
C11A C10A C12A 107.7(14) . .
C10A C11A H11A 109.5 . .
C10A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C10A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C10A C12A H12A 109.5 . .
C10A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C10A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C10A C13A H13A 109.5 . .
C10A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C10A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C15A C14A C6A 129.7(9) . .
C15A C14A H14A 115.2 . .
C6A C14A H14A 115.2 . .
C14A C15A C16A 129.4(14) . .
C14A C15A C17A 124.3(8) . .
C16A C15A C17A 105.7(12) . .
N2A C16A C15A 167(2) . .
C18A C17A C22A 120.0 . .
C18A C17A C15A 119.9(6) . .
C22A C17A C15A 120.0(6) . .
C19A C18A C17A 120.0 . .
C19A C18A H18A 120.0 . .
C17A C18A H18A 120.0 . .
C18A C19A C20A 120.0 . .
C18A C19A C27A 116.1(6) . .
C20A C19A C27A 123.6(6) . .
C21A C20A C19A 120.0 . .
C21A C20A H20A 120.0 . .
C19A C20A H20A 120.0 . .
C20A C21A C22A 120.0 . .
C20A C21A C23A 116.7(7) . .
C22A C21A C23A 123.3(7) . .
C21A C22A C17A 120.0 . .
C21A C22A H22A 120.0 . .
C17A C22A H22A 120.0 . .
C24A C23A C25A 113.5(12) . .
C24A C23A C26A 107.3(14) . .
C25A C23A C26A 108.7(13) . .
C24A C23A C21A 118.1(15) . .
C25A C23A C21A 101.6(15) . .
C26A C23A C21A 107.2(18) . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23A C25A H25A 109.5 . .
C23A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C23A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C23A C26A H26A 109.5 . .
C23A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C23A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C28A C27A C19A 129.1(9) . .
C28A C27A H27A 115.5 . .
C19A C27A H27A 115.5 . .
C27A C28A C29A 128.2(15) . .
C27A C28A C30A 124.2(9) . .
C29A C28A C30A 107.5(13) . .
N3A C29A C28A 153(3) . .
C31A C30A C35A 120.0 . .
C31A C30A C28A 119.1(6) . .
C35A C30A C28A 120.9(6) . .
C32A C31A C30A 120.0 . .
C32A C31A H31A 120.0 . .
C30A C31A H31A 120.0 . .
C31A C32A C33A 120.0 . .
C31A C32A C40A 117.4(6) . .
C33A C32A C40A 122.4(6) . .
C34A C33A C32A 120.0 . .
C34A C33A H33A 120.0 . .
C32A C33A H33A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A C36A 120.0(8) . .
C33A C34A C36A 120.0(8) . .
C34A C35A C30A 120.0 . .
C34A C35A H35A 120.0 . .
C30A C35A H35A 120.0 . .
C37A C36A C39A 110.2(15) . .
C37A C36A C38A 115.1(14) . .
C39A C36A C38A 104.8(14) . .
C37A C36A C34A 106.5(15) . .
C39A C36A C34A 105.8(13) . .
C38A C36A C34A 114.1(14) . .
C36A C37A H37A 109.5 . .
C36A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
C36A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
C36A C38A H38A 109.5 . .
C36A C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
C36A C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
C36A C39A H39A 109.5 . .
C36A C39A H39B 109.5 . .
H39A C39A H39B 109.5 . .
C36A C39A H39C 109.5 . .
H39A C39A H39C 109.5 . .
H39B C39A H39C 109.5 . .
C41A C40A C32A 131.7(10) . .
C41A C40A H40A 114.2 . .
C32A C40A H40A 114.2 . .
C40A C41A C42A 124.9(15) . .
C40A C41A C43A 127.0(9) . .
C42A C41A C43A 108.1(14) . .
N4A C42A C41A 169(4) . .
C44A C43A C48A 120.0 . .
C44A C43A C41A 118.2(6) . .
C48A C43A C41A 121.8(6) . .
C43A C44A C45A 120.0 . .
C43A C44A H44A 120.0 . .
C45A C44A H44A 120.0 . .
C46A C45A C44A 120.0 . .
C46A C45A C53A 123.3(6) . .
C44A C45A C53A 116.3(6) . .
C47A C46A C45A 120.0 . .
C47A C46A H46A 120.0 . .
C45A C46A H46A 120.0 . .
C48A C47A C46A 120.0 . .
C48A C47A C49A 122.4(8) . .
C46A C47A C49A 117.6(8) . .
C47A C48A C43A 120.0 . .
C47A C48A H48A 120.0 . .
C43A C48A H48A 120.0 . .
C50A C49A C52A 111.3(14) . .
C50A C49A C51A 103.1(13) . .
C52A C49A C51A 111.6(13) . .
C50A C49A C47A 105.8(14) . .
C52A C49A C47A 109.8(15) . .
C51A C49A C47A 114.8(15) . .
C49A C50A H50A 109.5 . .
C49A C50A H50B 109.5 . .
H50A C50A H50B 109.5 . .
C49A C50A H50C 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
C49A C51A H51A 109.5 . .
C49A C51A H51B 109.5 . .
H51A C51A H51B 109.5 . .
C49A C51A H51C 109.5 . .
H51A C51A H51C 109.5 . .
H51B C51A H51C 109.5 . .
C49A C52A H52A 109.5 . .
C49A C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
C49A C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
C54A C53A C45A 131.1(10) . .
C54A C53A H53A 114.5 . .
C45A C53A H53A 114.5 . .
C53A C54A C55A 128.0(15) . .
C53A C54A C56A 124.7(9) . .
C55A C54A C56A 106.1(13) . .
N5A C55A C54A 158(3) . .
C57A C56A C61A 120.0 . .
C57A C56A C54A 119.8(6) . .
C61A C56A C54A 120.1(6) . .
C56A C57A C58A 120.0 . .
C56A C57A H57A 120.0 . .
C58A C57A H57A 120.0 . .
C57A C58A C59A 120.0 . .
C57A C58A C1A 115.7(6) . .
C59A C58A C1A 124.1(7) . .
C60A C59A C58A 120.0 . .
C60A C59A H59A 120.0 . .
C58A C59A H59A 120.0 . .
C61A C60A C59A 120.0 . .
C61A C60A C62A 119.4(8) . .
C59A C60A C62A 120.4(8) . .
C60A C61A C56A 120.0 . .
C60A C61A H61A 120.0 . .
C56A C61A H61A 120.0 . .
C65A C62A C63A 103.3(14) . .
C65A C62A C64A 109.6(14) . .
C63A C62A C64A 100.6(14) . .
C65A C62A C60A 122.8(13) . .
C63A C62A C60A 108(2) . .
C64A C62A C60A 109.7(15) . .
C62A C63A H63A 109.5 . .
C62A C63A H63B 109.5 . .
H63A C63A H63B 109.5 . .
C62A C63A H63C 109.5 . .
H63A C63A H63C 109.5 . .
H63B C63A H63C 109.5 . .
C62A C64A H64A 109.5 . .
C62A C64A H64B 109.5 . .
H64A C64A H64B 109.5 . .
C62A C64A H64C 109.5 . .
H64A C64A H64C 109.5 . .
H64B C64A H64C 109.5 . .
C62A C65A H65A 109.5 . .
C62A C65A H65B 109.5 . .
H65A C65A H65B 109.5 . .
C62A C65A H65C 109.5 . .
H65A C65A H65C 109.5 . .
H65B C65A H65C 109.5 . .
C2D C1D C4D 132.2(11) . .
C2D C1D H1D 113.9 . .
C4D C1D H1D 113.9 . .
C1D C2D C3D 129.7(15) . .
C1D C2D C58D 124.1(10) . .
C3D C2D C58D 106.1(13) . .
N1D C3D C2D 162(3) . .
C57D C58D C59D 120.0 . .
C57D C58D C2D 120.9(7) . .
C59D C58D C2D 119.1(7) . .
C58D C57D C56D 120.0 . .
C58D C57D H56D 120.0 . .
C56D C57D H56D 120.0 . .
C61D C56D C57D 120.0 . .
C61D C56D C53D 124.6(7) . .
C57D C56D C53D 114.9(7) . .
C56D C61D C60D 120.0 . .
C56D C61D H61D 120.0 . .
C60D C61D H61D 120.0 . .
C59D C60D C61D 120.0 . .
C59D C60D C62D 120.1(9) . .
C61D C60D C62D 119.6(9) . .
C60D C59D C58D 120.0 . .
C60D C59D H59D 120.0 . .
C58D C59D H59D 120.0 . .
C60D C62D C65D 105.2(14) . .
C60D C62D C64D 98.0(17) . .
C65D C62D C64D 118.5(14) . .
C60D C62D C63D 113.9(19) . .
C65D C62D C63D 111.5(14) . .
C64D C62D C63D 109.2(15) . .
C62D C63D H63G 109.5 . .
C62D C63D H63H 109.5 . .
H63G C63D H63H 109.5 . .
C62D C63D H63I 109.5 . .
H63G C63D H63I 109.5 . .
H63H C63D H63I 109.5 . .
C62D C64D H64G 109.5 . .
C62D C64D H64H 109.5 . .
H64G C64D H64H 109.5 . .
C62D C64D H64I 109.5 . .
H64G C64D H64I 109.5 . .
H64H C64D H64I 109.5 . .
C62D C65D H65G 109.5 . .
C62D C65D H65H 109.5 . .
H65G C65D H65H 109.5 . .
C62D C65D H65I 109.5 . .
H65G C65D H65I 109.5 . .
H65H C65D H65I 109.5 . .
C54D C53D C56D 132.5(11) . .
C54D C53D H53D 113.7 . .
C56D C53D H53D 113.7 . .
C53D C54D C55D 127.2(16) . .
C53D C54D C45D 126.0(10) . .
C55D C54D C45D 106.8(14) . .
N5D C55D C54D 154(3) . .
C44D C45D C46D 120.0 . .
C44D C45D C54D 120.9(7) . .
C46D C45D C54D 119.1(7) . .
C43D C44D C45D 120.0 . .
C43D C44D H44D 120.0 . .
C45D C44D H44D 120.0 . .
C44D C43D C48D 120.0 . .
C44D C43D C40D 116.6(7) . .
C48D C43D C40D 123.2(7) . .
C47D C48D C43D 120.0 . .
C47D C48D H48D 120.0 . .
C43D C48D H48D 120.0 . .
C48D C47D C46D 120.0 . .
C48D C47D C49D 118.0(8) . .
C46D C47D C49D 121.8(8) . .
C47D C46D C45D 120.0 . .
C47D C46D H46D 120.0 . .
C45D C46D H46D 120.0 . .
C47D C49D C50D 117.3(16) . .
C47D C49D C52D 104.4(14) . .
C50D C49D C52D 110.2(14) . .
C47D C49D C51D 107.5(18) . .
C50D C49D C51D 110.2(13) . .
C52D C49D C51D 106.7(13) . .
C49D C50D H50G 109.5 . .
C49D C50D H50H 109.5 . .
H50G C50D H50H 109.5 . .
C49D C50D H50I 109.5 . .
H50G C50D H50I 109.5 . .
H50H C50D H50I 109.5 . .
C49D C51D H51G 109.5 . .
C49D C51D H51H 109.5 . .
H51G C51D H51H 109.5 . .
C49D C51D H51I 109.5 . .
H51G C51D H51I 109.5 . .
H51H C51D H51I 109.5 . .
C49D C52D H52G 109.5 . .
C49D C52D H52H 109.5 . .
H52G C52D H52H 109.5 . .
C49D C52D H52I 109.5 . .
H52G C52D H52I 109.5 . .
H52H C52D H52I 109.5 . .
C41D C40D C43D 133.9(11) . .
C41D C40D H40D 113.1 . .
C43D C40D H40D 113.1 . .
C40D C41D C42D 125.3(17) . .
C40D C41D C32D 126.7(10) . .
C42D C41D C32D 107.3(15) . .
N4D C42D C41D 171(7) . .
C31D C32D C33D 120.0 . .
C31D C32D C41D 119.5(7) . .
C33D C32D C41D 120.4(7) . .
C32D C31D C30D 120.0 . .
C32D C31D H31D 120.0 . .
C30D C31D H31D 120.0 . .
C35D C30D C31D 120.0 . .
C35D C30D C27D 124.4(7) . .
C31D C30D C27D 115.2(7) . .
C34D C35D C30D 120.0 . .
C34D C35D H35D 120.0 . .
C30D C35D H35D 120.0 . .
C35D C34D C33D 120.0 . .
C35D C34D C36D 116.8(8) . .
C33D C34D C36D 123.2(8) . .
C34D C33D C32D 120.0 . .
C34D C33D H33D 120.0 . .
C32D C33D H33D 120.0 . .
C38D C36D C37D 108.3(13) . .
C38D C36D C34D 104.6(13) . .
C37D C36D C34D 110.9(15) . .
C38D C36D C39D 107.7(13) . .
C37D C36D C39D 107.4(13) . .
C34D C36D C39D 117.4(16) . .
C36D C37D H37G 109.5 . .
C36D C37D H37H 109.5 . .
H37G C37D H37H 109.5 . .
C36D C37D H37I 109.5 . .
H37G C37D H37I 109.5 . .
H37H C37D H37I 109.5 . .
C36D C38D H38G 109.5 . .
C36D C38D H38H 109.5 . .
H38G C38D H38H 109.5 . .
C36D C38D H38I 109.5 . .
H38G C38D H38I 109.5 . .
H38H C38D H38I 109.5 . .
C36D C39D H39G 109.5 . .
C36D C39D H39H 109.5 . .
H39G C39D H39H 109.5 . .
C36D C39D H39I 109.5 . .
H39G C39D H39I 109.5 . .
H39H C39D H39I 109.5 . .
C28D C27D C30D 129.0(10) . .
C28D C27D H27D 115.5 . .
C30D C27D H27D 115.5 . .
C27D C28D C29D 128.7(15) . .
C27D C28D C19D 123.7(9) . .
C29D C28D C19D 107.2(16) . .
N3D C29D C28D 153(3) . .
C18D C19D C20D 120.0 . .
C18D C19D C28D 119.7(7) . .
C20D C19D C28D 119.9(7) . .
C19D C18D C17D 120.0 . .
C19D C18D H18D 120.0 . .
C17D C18D H18D 120.0 . .
C18D C17D C22D 120.0 . .
C18D C17D C14D 116.0(6) . .
C22D C17D C14D 123.9(6) . .
C21D C22D C17D 120.0 . .
C21D C22D H22D 120.0 . .
C17D C22D H22D 120.0 . .
C20D C21D C22D 120.0 . .
C20D C21D C23D 122.7(8) . .
C22D C21D C23D 116.9(8) . .
C21D C20D C19D 120.0 . .
C21D C20D H20D 120.0 . .
C19D C20D H20D 120.0 . .
C24D C23D C21D 107.5(15) . .
C24D C23D C26D 109.3(15) . .
C21D C23D C26D 111(2) . .
C24D C23D C25D 107.0(13) . .
C21D C23D C25D 112.9(17) . .
C26D C23D C25D 109.4(14) . .
C23D C24D H24G 109.5 . .
C23D C24D H24H 109.5 . .
H24G C24D H24H 109.5 . .
C23D C24D H24I 109.5 . .
H24G C24D H24I 109.5 . .
H24H C24D H24I 109.5 . .
C23D C25D H25G 109.5 . .
C23D C25D H25H 109.5 . .
H25G C25D H25H 109.5 . .
C23D C25D H25I 109.5 . .
H25G C25D H25I 109.5 . .
H25H C25D H25I 109.5 . .
C23D C26D H26G 109.5 . .
C23D C26D H26H 109.5 . .
H26G C26D H26H 109.5 . .
C23D C26D H26I 109.5 . .
H26G C26D H26I 109.5 . .
H26H C26D H26I 109.5 . .
C15D C14D C17D 130.3(10) . .
C15D C14D H14D 114.8 . .
C17D C14D H14D 114.8 . .
C14D C15D C16D 127.8(15) . .
C14D C15D C6D 126.1(9) . .
C16D C15D C6D 105.8(14) . .
N2D C16D C15D 165(3) . .
C5D C6D C7D 120.0 . .
C5D C6D C15D 118.6(6) . .
C7D C6D C15D 121.4(6) . .
C6D C5D C4D 120.0 . .
C6D C5D H5D 120.0 . .
C4D C5D H5D 120.0 . .
C9D C4D C5D 120.0 . .
C9D C4D C1D 122.9(7) . .
C5D C4D C1D 117.1(7) . .
C4D C9D C8D 120.0 . .
C4D C9D H9D 120.0 . .
C8D C9D H9D 120.0 . .
C7D C8D C9D 120.0 . .
C7D C8D C10D 120.6(9) . .
C9D C8D C10D 119.4(9) . .
C8D C7D C6D 120.0 . .
C8D C7D H7D 120.0 . .
C6D C7D H7D 120.0 . .
C11D C10D C13D 107.5(17) . .
C11D C10D C12D 111.1(16) . .
C13D C10D C12D 110.0(18) . .
C11D C10D C8D 114(2) . .
C13D C10D C8D 105(3) . .
C12D C10D C8D 109(2) . .
C10D C11D H11G 109.5 . .
C10D C11D H11H 109.5 . .
H11G C11D H11H 109.5 . .
C10D C11D H11I 109.5 . .
H11G C11D H11I 109.5 . .
H11H C11D H11I 109.5 . .
C10D C12D H12G 109.5 . .
C10D C12D H12H 109.5 . .
H12G C12D H12H 109.5 . .
C10D C12D H12I 109.5 . .
H12G C12D H12I 109.5 . .
H12H C12D H12I 109.5 . .
C10D C13D H13G 109.5 . .
C10D C13D H13H 109.5 . .
H13G C13D H13H 109.5 . .
C10D C13D H13I 109.5 . .
H13G C13D H13I 109.5 . .
H13H C13D H13I 109.5 . .
C2B C1B C58B 131.7(9) . .
C2B C1B H1B 114.2 . .
C58B C1B H1B 114.2 . .
C1B C2B C3B 122.0(12) . .
C1B C2B C4B 124.7(8) . .
C3B C2B C4B 113.3(12) . .
N1B C3B C2B 178(4) . .
C5B C4B C9B 120.0 . .
C5B C4B C2B 119.6(6) . .
C9B C4B C2B 120.4(6) . .
C6B C5B C4B 120.0 . .
C6B C5B H5B 120.0 . .
C4B C5B H5B 120.0 . .
C5B C6B C7B 120.0 . .
C5B C6B C14B 115.0(6) . .
C7B C6B C14B 125.0(6) . .
C8B C7B C6B 120.0 . .
C8B C7B H7B 120.0 . .
C6B C7B H7B 120.0 . .
C7B C8B C9B 120.0 . .
C7B C8B C10B 119.8(8) . .
C9B C8B C10B 120.2(8) . .
C8B C9B C4B 120.0 . .
C8B C9B H9B 120.0 . .
C4B C9B H9B 120.0 . .
C12B C10B C13B 112.2(13) . .
C12B C10B C11B 107.4(12) . .
C13B C10B C11B 107.9(12) . .
C12B C10B C8B 108.3(15) . .
C13B C10B C8B 113.1(15) . .
C11B C10B C8B 107.8(14) . .
C10B C11B H11D 109.5 . .
C10B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C10B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C10B C12B H12D 109.5 . .
C10B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C10B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C10B C13B H13D 109.5 . .
C10B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C10B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C15B C14B C6B 131.0(9) . .
C15B C14B H14B 114.5 . .
C6B C14B H14B 114.5 . .
C14B C15B C16B 120.4(12) . .
C14B C15B C17B 124.8(8) . .
C16B C15B C17B 114.8(11) . .
N2B C16B C15B 168(4) . .
C18B C17B C22B 120.0 . .
C18B C17B C15B 119.6(6) . .
C22B C17B C15B 120.4(6) . .
C17B C18B C19B 120.0 . .
C17B C18B H18B 120.0 . .
C19B C18B H18B 120.0 . .
C20B C19B C18B 120.0 . .
C20B C19B C27B 125.2(6) . .
C18B C19B C27B 114.8(6) . .
C19B C20B C21B 120.0 . .
C19B C20B H20B 120.0 . .
C21B C20B H20B 120.0 . .
C22B C21B C20B 120.0 . .
C22B C21B C23B 118.4(6) . .
C20B C21B C23B 121.5(6) . .
C21B C22B C17B 120.0 . .
C21B C22B H22B 120.0 . .
C17B C22B H22B 120.0 . .
C24B C23B C26B 107.0(11) . .
C24B C23B C25B 107.4(12) . .
C26B C23B C25B 110.4(13) . .
C24B C23B C21B 114.0(10) . .
C26B C23B C21B 110.4(11) . .
C25B C23B C21B 107.7(15) . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C23B C25B H25D 109.5 . .
C23B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
C23B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C23B C26B H26D 109.5 . .
C23B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C23B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C28B C27B C19B 132.2(10) . .
C28B C27B H27B 113.9 . .
C19B C27B H27B 113.9 . .
C27B C28B C29B 119.8(11) . .
C27B C28B C30B 124.0(9) . .
C29B C28B C30B 116.0(9) . .
N3B C29B C28B 177.0(18) . .
C31B C30B C35B 120.0 . .
C31B C30B C28B 121.2(5) . .
C35B C30B C28B 118.6(5) . .
C30B C31B C32B 120.0 . .
C30B C31B H31B 120.0 . .
C32B C31B H31B 120.0 . .
C33B C32B C31B 120.0 . .
C33B C32B C40B 124.6(5) . .
C31B C32B C40B 115.4(5) . .
C34B C33B C32B 120.0 . .
C34B C33B H33B 120.0 . .
C32B C33B H33B 120.0 . .
C35B C34B C33B 120.0 . .
C35B C34B C36B 117.6(6) . .
C33B C34B C36B 122.4(6) . .
C34B C35B C30B 120.0 . .
C34B C35B H35B 120.0 . .
C30B C35B H35B 120.0 . .
C37B C36B C38B 111.9(13) . .
C37B C36B C34B 107.5(17) . .
C38B C36B C34B 111.0(9) . .
C37B C36B C39B 111.8(13) . .
C38B C36B C39B 106.7(11) . .
C34B C36B C39B 108.0(10) . .
C36B C37B H37D 109.9 . .
C36B C37B H37E 109.2 . .
H37D C37B H37E 109.5 . .
C36B C37B H37F 109.3 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
C36B C38B H38D 109.5 . .
C36B C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C36B C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C36B C39B H39D 109.5 . .
C36B C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C36B C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C41B C40B C32B 132.1(9) . .
C41B C40B H40B 114.0 . .
C32B C40B H40B 114.0 . .
C40B C41B C42B 120.7(11) . .
C40B C41B C43B 124.5(10) . .
C42B C41B C43B 114.7(9) . .
N4B C42B C41B 175(3) . .
C44B C43B C48B 120.0 . .
C44B C43B C41B 120.2(5) . .
C48B C43B C41B 119.7(6) . .
C43B C44B C45B 120.0 . .
C43B C44B H44B 120.0 . .
C45B C44B H44B 120.0 . .
C46B C45B C44B 120.0 . .
C46B C45B C53B 122.9(6) . .
C44B C45B C53B 117.0(6) . .
C45B C46B C47B 120.0 . .
C45B C46B H46B 120.0 . .
C47B C46B H46B 120.0 . .
C46B C47B C48B 120.0 . .
C46B C47B C49B 117.7(6) . .
C48B C47B C49B 122.2(6) . .
C47B C48B C43B 120.0 . .
C47B C48B H48B 120.0 . .
C43B C48B H48B 120.0 . .
C50B C49B C47B 107.2(11) . .
C50B C49B C52B 113.8(11) . .
C47B C49B C52B 107.8(11) . .
C50B C49B C51B 108.6(12) . .
C47B C49B C51B 114.8(11) . .
C52B C49B C51B 104.7(12) . .
C49B C50B H50D 109.5 . .
C49B C50B H50E 109.5 . .
H50D C50B H50E 109.5 . .
C49B C50B H50F 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
C49B C51B H51D 109.5 . .
C49B C51B H51E 109.5 . .
H51D C51B H51E 109.5 . .
C49B C51B H51F 109.5 . .
H51D C51B H51F 109.5 . .
H51E C51B H51F 109.5 . .
C49B C52B H52D 109.5 . .
C49B C52B H52E 109.5 . .
H52D C52B H52E 109.5 . .
C49B C52B H52F 109.5 . .
H52D C52B H52F 109.5 . .
H52E C52B H52F 109.5 . .
C54B C53B C45B 132.7(9) . .
C54B C53B H53B 113.7 . .
C45B C53B H53B 113.7 . .
C53B C54B C55B 121.2(10) . .
C53B C54B C56B 123.1(9) . .
C55B C54B C56B 114.6(9) . .
N5B C55B C54B 174.7(16) . .
C57B C56B C61B 120.0 . .
C57B C56B C54B 120.4(6) . .
C61B C56B C54B 119.5(6) . .
C56B C57B C58B 120.0 . .
C56B C57B H57B 120.0 . .
C58B C57B H57B 120.0 . .
C59B C58B C57B 120.0 . .
C59B C58B C1B 124.1(5) . .
C57B C58B C1B 115.8(5) . .
C58B C59B C60B 120.0 . .
C58B C59B H59B 120.0 . .
C60B C59B H59B 120.0 . .
C59B C60B C61B 120.0 . .
C59B C60B C62B 119.1(7) . .
C61B C60B C62B 120.9(7) . .
C60B C61B C56B 120.0 . .
C60B C61B H61B 120.0 . .
C56B C61B H61B 120.0 . .
C60B C62B C64B 111.8(13) . .
C60B C62B C63B 110.1(11) . .
C64B C62B C63B 106.3(11) . .
C60B C62B C65B 116.0(14) . .
C64B C62B C65B 110.2(12) . .
C63B C62B C65B 101.7(11) . .
C62B C63B H63D 109.5 . .
C62B C63B H63E 109.5 . .
H63D C63B H63E 109.5 . .
C62B C63B H63F 109.5 . .
H63D C63B H63F 109.5 . .
H63E C63B H63F 109.5 . .
C62B C64B H64D 109.5 . .
C62B C64B H64E 109.5 . .
H64D C64B H64E 109.5 . .
C62B C64B H64F 109.5 . .
H64D C64B H64F 109.5 . .
H64E C64B H64F 109.5 . .
C62B C65B H65D 109.5 . .
C62B C65B H65E 109.5 . .
H65D C65B H65E 109.5 . .
C62B C65B H65F 109.5 . .
H65D C65B H65F 109.5 . .
H65E C65B H65F 109.5 . .
C2E C1E C4E 132.8(11) . .
C2E C1E H1E 113.6 . .
C4E C1E H1E 113.6 . .
C1E C2E C3E 120.1(14) . .
C1E C2E C58E 124.6(9) . .
C3E C2E C58E 115.3(14) . .
N1E C3E C2E 177(3) . .
C57E C58E C59E 120.0 . .
C57E C58E C2E 121.0(6) . .
C59E C58E C2E 119.0(6) . .
C56E C57E C58E 120.0 . .
C56E C57E H57E 120.0 . .
C58E C57E H57E 120.0 . .
C57E C56E C61E 120.0 . .
C57E C56E C53E 116.5(7) . .
C61E C56E C53E 123.2(7) . .
C60E C61E C56E 120.0 . .
C60E C61E H61E 120.0 . .
C56E C61E H61E 120.0 . .
C61E C60E C59E 120.0 . .
C61E C60E C62E 118.8(8) . .
C59E C60E C62E 121.2(8) . .
C60E C59E C58E 120.0 . .
C60E C59E H59E 120.0 . .
C58E C59E H59E 120.0 . .
C63E C62E C64E 111.3(14) . .
C63E C62E C60E 115.2(14) . .
C64E C62E C60E 103.3(14) . .
C63E C62E C65E 106.6(13) . .
C64E C62E C65E 116.3(14) . .
C60E C62E C65E 104.4(18) . .
C62E C63E H63J 109.5 . .
C62E C63E H63K 109.5 . .
H63J C63E H63K 109.5 . .
C62E C63E H63L 109.5 . .
H63J C63E H63L 109.5 . .
H63K C63E H63L 109.5 . .
C62E C64E H64J 109.5 . .
C62E C64E H64K 109.5 . .
H64J C64E H64K 109.5 . .
C62E C64E H64L 109.5 . .
H64J C64E H64L 109.5 . .
H64K C64E H64L 109.5 . .
C62E C65E H65J 109.5 . .
C62E C65E H65K 109.5 . .
H65J C65E H65K 109.5 . .
C62E C65E H65L 109.5 . .
H65J C65E H65L 109.5 . .
H65K C65E H65L 109.5 . .
C54E C53E C56E 130.6(11) . .
C54E C53E H53E 114.7 . .
C56E C53E H53E 114.7 . .
C53E C54E C55E 121.7(12) . .
C53E C54E C45E 121.7(10) . .
C55E C54E C45E 116.3(11) . .
N5E C55E C54E 175.1(18) . .
C44E C45E C46E 120.0 . .
C44E C45E C54E 120.9(6) . .
C46E C45E C54E 118.9(6) . .
C45E C44E C43E 120.0 . .
C45E C44E H44E 120.0 . .
C43E C44E H44E 120.0 . .
C44E C43E C48E 120.0 . .
C44E C43E C40E 116.3(7) . .
C48E C43E C40E 123.6(7) . .
C43E C48E C47E 120.0 . .
C43E C48E H48E 120.0 . .
C47E C48E H48E 120.0 . .
C48E C47E C46E 120.0 . .
C48E C47E C49E 119.8(7) . .
C46E C47E C49E 120.0(7) . .
C47E C46E C45E 120.0 . .
C47E C46E H46E 120.0 . .
C45E C46E H46E 120.0 . .
C47E C49E C50E 119.9(13) . .
C47E C49E C52E 107.9(13) . .
C50E C49E C52E 105.0(12) . .
C47E C49E C51E 108.9(13) . .
C50E C49E C51E 108.3(13) . .
C52E C49E C51E 106.0(14) . .
C49E C50E H50J 109.5 . .
C49E C50E H50K 109.5 . .
H50J C50E H50K 109.5 . .
C49E C50E H50L 109.5 . .
H50J C50E H50L 109.5 . .
H50K C50E H50L 109.5 . .
C49E C51E H51J 109.5 . .
C49E C51E H51K 109.5 . .
H51J C51E H51K 109.5 . .
C49E C51E H51L 109.5 . .
H51J C51E H51L 109.5 . .
H51K C51E H51L 109.5 . .
C49E C52E H52J 109.5 . .
C49E C52E H52K 109.5 . .
H52J C52E H52K 109.5 . .
C49E C52E H52L 109.5 . .
H52J C52E H52L 109.5 . .
H52K C52E H52L 109.5 . .
C41E C40E C43E 133.2(12) . .
C41E C40E H40E 113.4 . .
C43E C40E H40E 113.4 . .
C40E C41E C42E 122.3(13) . .
C40E C41E C32E 125.0(11) . .
C42E C41E C32E 112.8(11) . .
N4E C42E C41E 173(4) . .
C31E C32E C33E 120.0 . .
C31E C32E C41E 120.4(6) . .
C33E C32E C41E 119.5(6) . .
C32E C31E C30E 120.0 . .
C32E C31E H31E 120.0 . .
C30E C31E H31E 120.0 . .
C35E C30E C31E 120.0 . .
C35E C30E C27E 124.3(7) . .
C31E C30E C27E 115.7(7) . .
C30E C35E C34E 120.0 . .
C30E C35E H35E 120.0 . .
C34E C35E H35E 120.0 . .
C33E C34E C35E 120.0 . .
C33E C34E C36E 121.4(7) . .
C35E C34E C36E 118.6(7) . .
C34E C33E C32E 120.0 . .
C34E C33E H33E 120.0 . .
C32E C33E H33E 120.0 . .
C38E C36E C37E 104.8(15) . .
C38E C36E C39E 110.2(13) . .
C37E C36E C39E 107.6(16) . .
C38E C36E C34E 111.3(12) . .
C37E C36E C34E 113(2) . .
C39E C36E C34E 109.7(13) . .
C36E C37E H37J 109.5 . .
C36E C37E H37K 109.5 . .
H37J C37E H37K 109.5 . .
C36E C37E H37L 109.5 . .
H37J C37E H37L 109.5 . .
H37K C37E H37L 109.5 . .
C36E C38E H38J 109.5 . .
C36E C38E H38K 109.5 . .
H38J C38E H38K 109.5 . .
C36E C38E H38L 109.5 . .
H38J C38E H38L 109.5 . .
H38K C38E H38L 109.5 . .
C36E C39E H39J 109.5 . .
C36E C39E H39K 109.5 . .
H39J C39E H39K 109.5 . .
C36E C39E H39L 109.5 . .
H39J C39E H39L 109.5 . .
H39K C39E H39L 109.5 . .
C28E C27E C30E 131.8(10) . .
C28E C27E H27E 114.1 . .
C30E C27E H27E 114.1 . .
C27E C28E C29E 123.5(13) . .
C27E C28E C19E 124.4(10) . .
C29E C28E C19E 112.1(12) . .
N3E C29E C28E 178(2) . .
C18E C19E C20E 120.0 . .
C18E C19E C28E 121.5(7) . .
C20E C19E C28E 118.5(7) . .
C17E C18E C19E 120.0 . .
C17E C18E H18E 120.0 . .
C19E C18E H18E 120.0 . .
C18E C17E C22E 120.0 . .
C18E C17E C14E 114.1(7) . .
C22E C17E C14E 125.9(7) . .
C17E C22E C21E 120.0 . .
C17E C22E H22E 120.0 . .
C21E C22E H22E 120.0 . .
C20E C21E C22E 120.0 . .
C20E C21E C23E 121.6(8) . .
C22E C21E C23E 118.3(8) . .
C21E C20E C19E 120.0 . .
C21E C20E H20E 120.0 . .
C19E C20E H20E 120.0 . .
C26E C23E C25E 110.4(16) . .
C26E C23E C24E 106.8(13) . .
C25E C23E C24E 107.7(14) . .
C26E C23E C21E 105.4(14) . .
C25E C23E C21E 115.6(18) . .
C24E C23E C21E 110.7(13) . .
C23E C24E H24J 109.5 . .
C23E C24E H24K 109.5 . .
H24J C24E H24K 109.5 . .
C23E C24E H24L 109.5 . .
H24J C24E H24L 109.5 . .
H24K C24E H24L 109.5 . .
C23E C25E H25J 109.5 . .
C23E C25E H25K 109.5 . .
H25J C25E H25K 109.5 . .
C23E C25E H25L 109.5 . .
H25J C25E H25L 109.5 . .
H25K C25E H25L 109.5 . .
C23E C26E H26J 109.5 . .
C23E C26E H26K 109.5 . .
H26J C26E H26K 109.5 . .
C23E C26E H26L 109.5 . .
H26J C26E H26L 109.5 . .
H26K C26E H26L 109.5 . .
C15E C14E C17E 131.7(11) . .
C15E C14E H14E 114.2 . .
C17E C14E H14E 114.2 . .
C14E C15E C16E 120.4(14) . .
C14E C15E C6E 124.4(10) . .
C16E C15E C6E 114.9(14) . .
N2E C16E C15E 169(7) . .
C5E C6E C7E 120.0 . .
C5E C6E C15E 119.0(7) . .
C7E C6E C15E 121.0(7) . .
C4E C5E C6E 120.0 . .
C4E C5E H5E 120.0 . .
C6E C5E H5E 120.0 . .
C5E C4E C9E 120.0 . .
C5E C4E C1E 115.8(8) . .
C9E C4E C1E 124.1(8) . .
C8E C9E C4E 120.0 . .
C8E C9E H9E 120.0 . .
C4E C9E H9E 120.0 . .
C7E C8E C9E 120.0 . .
C7E C8E C10E 118.3(9) . .
C9E C8E C10E 121.7(9) . .
C8E C7E C6E 120.0 . .
C8E C7E H7E 120.0 . .
C6E C7E H7E 120.0 . .
C12E C10E C11E 108.5(14) . .
C12E C10E C13E 110.0(14) . .
C11E C10E C13E 111.1(15) . .
C12E C10E C8E 106.9(18) . .
C11E C10E C8E 114.7(15) . .
C13E C10E C8E 106(2) . .
C10E C11E H11J 109.5 . .
C10E C11E H11K 109.5 . .
H11J C11E H11K 109.5 . .
C10E C11E H11L 109.5 . .
H11J C11E H11L 109.5 . .
H11K C11E H11L 109.5 . .
C10E C12E H12J 109.5 . .
C10E C12E H12K 109.5 . .
H12J C12E H12K 109.5 . .
C10E C12E H12L 109.5 . .
H12J C12E H12L 109.5 . .
H12K C12E H12L 109.5 . .
C10E C13E H13J 109.5 . .
C10E C13E H13K 109.5 . .
H13J C13E H13K 109.5 . .
C10E C13E H13L 109.5 . .
H13J C13E H13L 109.5 . .
H13K C13E H13L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O2 1.475(9) 2_666
P1 O2 1.475(9) .
P1 O4 1.513(8) 2_666
P1 O4 1.513(8) .
P1 O3 1.525(9) 2_666
P1 O3 1.525(9) .
P1 O1 1.542(9) .
P1 O1 1.542(9) 2_666
O1 O4 1.795(15) 2_666
O1 O2 1.808(16) 2_666
O1 H1O 0.8499 .
O2 O4 1.607(14) 2_666
O2 O3 1.636(15) 2_666
O2 O1 1.808(16) 2_666
O2 H2O 0.8500 .
O3 O2 1.636(15) 2_666
O3 O4 1.783(16) 2_666
O3 H3O 0.8500 .
O4 O2 1.607(14) 2_666
O4 O3 1.783(16) 2_666
O4 O1 1.795(15) 2_666
O4 H4O 0.8501 .
P2 O5 1.482(12) .
P2 O8 1.487(12) .
P2 O7 1.523(12) .
P2 O6 1.544(12) .
O5 H5O 0.8500 .
O6 H6O 0.8501 .
O7 H7O 0.8500 .
O8 H8O 0.8500 .
P2D O5D 1.442(12) .
P2D O8D 1.460(12) .
P2D O7D 1.491(12) .
P2D O6D 1.511(12) .
P2D H5OD 1.9009 .
P2D H8OD 1.9073 .
O5D H5OD 0.8500 .
O6D H6OD 0.8501 .
O7D H7OD 0.8500 .
O8D H8OD 0.8501 .
N6 C74 1.481(9) .
N6 C78 1.499(8) .
N6 C66 1.525(9) .
N6 C70 1.548(9) .
C66 C67 1.484(9) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C67 C68 1.546(11) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C68 C69 1.475(11) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C69 H69C 0.9700 .
C70 C71 1.497(11) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C71 C72 1.630(12) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C72 C73 1.427(14) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C73 H73C 0.9700 .
C74 C75 1.488(11) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C75 C76 1.691(15) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C76 C77 1.325(17) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C77 H77C 0.9700 .
C78 C79 1.517(9) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C79 C80 1.507(9) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C80 C81 1.472(10) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C81 H81C 0.9700 .
N7 C82 1.453(15) .
N7 C86 1.471(15) .
N7 C94 1.472(16) .
N7 C90 1.508(15) .
C82 C83 1.37(2) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C83 C84 1.46(2) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C84 C85 1.55(2) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C85 H85C 0.9700 .
C86 C87 1.302(18) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C87 C88 1.46(2) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C88 C89 1.55(2) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C89 H89C 0.9700 .
C90 C91 1.337(18) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C91 C92 1.46(2) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C92 C93 1.52(2) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C93 H93C 0.9700 .
C94 C95 1.34(2) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C95 C96 1.47(2) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C96 C97 1.56(2) .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C97 H97C 0.9700 .
C1A C2A 1.342(11) .
C1A C58A 1.463(11) .
C1A H1A 0.9400 .
C2A C3A 1.421(11) .
C2A C4A 1.520(10) .
C3A N1A 1.189(14) .
C4A C5A 1.3900 .
C4A C9A 1.3900 .
C5A C6A 1.3900 .
C5A H5A 0.9400 .
C6A C7A 1.3900 .
C6A C14A 1.470(10) .
C7A C8A 1.3900 .
C7A H7A 0.9400 .
C8A C9A 1.3900 .
C8A C10A 1.543(10) .
C9A H9A 0.9400 .
C10A C13A 1.541(19) .
C10A C11A 1.551(18) .
C10A C12A 1.557(18) .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C11A H11C 0.9700 .
C12A H12A 0.9700 .
C12A H12B 0.9700 .
C12A H12C 0.9700 .
C13A H13A 0.9700 .
C13A H13B 0.9700 .
C13A H13C 0.9700 .
C14A C15A 1.325(10) .
C14A H14A 0.9400 .
C15A C16A 1.420(11) .
C15A C17A 1.505(9) .
C16A N2A 1.189(13) .
C17A C18A 1.3900 .
C17A C22A 1.3900 .
C18A C19A 1.3900 .
C18A H18A 0.9400 .
C19A C20A 1.3900 .
C19A C27A 1.480(11) .
C20A C21A 1.3900 .
C20A H20A 0.9400 .
C21A C22A 1.3900 .
C21A C23A 1.562(10) .
C22A H22A 0.9400 .
C23A C24A 1.492(14) .
C23A C25A 1.516(15) .
C23A C26A 1.521(15) .
C24A H24A 0.9700 .
C24A H24B 0.9700 .
C24A H24C 0.9700 .
C25A H25A 0.9700 .
C25A H25B 0.9700 .
C25A H25C 0.9700 .
C26A H26A 0.9700 .
C26A H26B 0.9700 .
C26A H26C 0.9700 .
C27A C28A 1.329(10) .
C27A H27A 0.9400 .
C28A C29A 1.386(11) .
C28A C30A 1.508(10) .
C29A N3A 1.184(15) .
C30A C31A 1.3900 .
C30A C35A 1.3900 .
C31A C32A 1.3900 .
C31A H31A 0.9400 .
C32A C33A 1.3900 .
C32A C40A 1.415(11) .
C33A C34A 1.3900 .
C33A H33A 0.9400 .
C34A C35A 1.3900 .
C34A C36A 1.572(10) .
C35A H35A 0.9400 .
C36A C37A 1.46(2) .
C36A C39A 1.54(2) .
C36A C38A 1.57(2) .
C37A H37A 0.9700 .
C37A H37B 0.9700 .
C37A H37C 0.9700 .
C38A H38A 0.9700 .
C38A H38B 0.9700 .
C38A H38C 0.9700 .
C39A H39A 0.9700 .
C39A H39B 0.9700 .
C39A H39C 0.9700 .
C40A C41A 1.348(11) .
C40A H40A 0.9400 .
C41A C42A 1.413(12) .
C41A C43A 1.495(10) .
C42A N4A 1.214(14) .
C43A C44A 1.3900 .
C43A C48A 1.3900 .
C44A C45A 1.3900 .
C44A H44A 0.9400 .
C45A C46A 1.3900 .
C45A C53A 1.485(12) .
C46A C47A 1.3900 .
C46A H46A 0.9400 .
C47A C48A 1.3900 .
C47A C49A 1.537(10) .
C48A H48A 0.9400 .
C49A C50A 1.489(16) .
C49A C52A 1.496(16) .
C49A C51A 1.526(16) .
C50A H50A 0.9700 .
C50A H50B 0.9700 .
C50A H50C 0.9700 .
C51A H51A 0.9700 .
C51A H51B 0.9700 .
C51A H51C 0.9700 .
C52A H52A 0.9700 .
C52A H52B 0.9700 .
C52A H52C 0.9700 .
C53A C54A 1.331(11) .
C53A H53A 0.9400 .
C54A C55A 1.411(12) .
C54A C56A 1.501(10) .
C55A N5A 1.195(14) .
C56A C57A 1.3900 .
C56A C61A 1.3900 .
C57A C58A 1.3900 .
C57A H57A 0.9400 .
C58A C59A 1.3900 .
C59A C60A 1.3900 .
C59A H59A 0.9400 .
C60A C61A 1.3900 .
C60A C62A 1.550(10) .
C61A H61A 0.9400 .
C62A C65A 1.458(17) .
C62A C63A 1.474(17) .
C62A C64A 1.505(17) .
C63A H63A 0.9700 .
C63A H63B 0.9700 .
C63A H63C 0.9700 .
C64A H64A 0.9700 .
C64A H64B 0.9700 .
C64A H64C 0.9700 .
C65A H65A 0.9700 .
C65A H65B 0.9700 .
C65A H65C 0.9700 .
C1D C2D 1.341(11) .
C1D C4D 1.434(13) .
C1D H1D 0.9400 .
C2D C3D 1.422(11) .
C2D C58D 1.516(11) .
C3D N1D 1.198(14) .
C58D C57D 1.3900 .
C58D C59D 1.3900 .
C57D C56D 1.3900 .
C57D H56D 0.9400 .
C56D C61D 1.3900 .
C56D C53D 1.449(14) .
C61D C60D 1.3900 .
C61D H61D 0.9400 .
C60D C59D 1.3900 .
C60D C62D 1.554(11) .
C59D H59D 0.9400 .
C62D C65D 1.566(18) .
C62D C64D 1.581(19) .
C62D C63D 1.581(19) .
C63D H63G 0.9700 .
C63D H63H 0.9700 .
C63D H63I 0.9700 .
C64D H64G 0.9700 .
C64D H64H 0.9700 .
C64D H64I 0.9700 .
C65D H65G 0.9700 .
C65D H65H 0.9700 .
C65D H65I 0.9700 .
C53D C54D 1.340(11) .
C53D H53D 0.9400 .
C54D C55D 1.405(12) .
C54D C45D 1.507(11) .
C55D N5D 1.192(15) .
C45D C44D 1.3900 .
C45D C46D 1.3900 .
C44D C43D 1.3900 .
C44D H44D 0.9400 .
C43D C48D 1.3900 .
C43D C40D 1.411(13) .
C48D C47D 1.3900 .
C48D H48D 0.9400 .
C47D C46D 1.3900 .
C47D C49D 1.540(11) .
C46D H46D 0.9400 .
C49D C50D 1.548(17) .
C49D C52D 1.563(18) .
C49D C51D 1.575(18) .
C50D H50G 0.9700 .
C50D H50H 0.9700 .
C50D H50I 0.9700 .
C51D H51G 0.9700 .
C51D H51H 0.9700 .
C51D H51I 0.9700 .
C52D H52G 0.9700 .
C52D H52H 0.9700 .
C52D H52I 0.9700 .
C40D C41D 1.333(11) .
C40D H40D 0.9400 .
C41D C42D 1.406(13) .
C41D C32D 1.519(11) .
C42D N4D 1.198(14) .
C32D C31D 1.3900 .
C32D C33D 1.3900 .
C31D C30D 1.3900 .
C31D H31D 0.9400 .
C30D C35D 1.3900 .
C30D C27D 1.449(12) .
C35D C34D 1.3900 .
C35D H35D 0.9400 .
C34D C33D 1.3900 .
C34D C36D 1.568(10) .
C33D H33D 0.9400 .
C36D C38D 1.556(15) .
C36D C37D 1.565(15) .
C36D C39D 1.569(15) .
C37D H37G 0.9700 .
C37D H37H 0.9700 .
C37D H37I 0.9700 .
C38D H38G 0.9700 .
C38D H38H 0.9700 .
C38D H38I 0.9700 .
C39D H39G 0.9700 .
C39D H39H 0.9700 .
C39D H39I 0.9700 .
C27D C28D 1.344(11) .
C27D H27D 0.9400 .
C28D C29D 1.400(12) .
C28D C19D 1.516(10) .
C29D N3D 1.210(14) .
C19D C18D 1.3900 .
C19D C20D 1.3900 .
C18D C17D 1.3900 .
C18D H18D 0.9400 .
C17D C22D 1.3900 .
C17D C14D 1.458(11) .
C22D C21D 1.3900 .
C22D H22D 0.9400 .
C21D C20D 1.3900 .
C21D C23D 1.562(11) .
C20D H20D 0.9400 .
C23D C24D 1.543(15) .
C23D C26D 1.573(15) .
C23D C25D 1.586(15) .
C24D H24G 0.9700 .
C24D H24H 0.9700 .
C24D H24I 0.9700 .
C25D H25G 0.9700 .
C25D H25H 0.9700 .
C25D H25I 0.9700 .
C26D H26G 0.9700 .
C26D H26H 0.9700 .
C26D H26I 0.9700 .
C14D C15D 1.334(11) .
C14D H14D 0.9400 .
C15D C16D 1.427(11) .
C15D C6D 1.497(10) .
C16D N2D 1.193(14) .
C6D C5D 1.3900 .
C6D C7D 1.3900 .
C5D C4D 1.3900 .
C5D H5D 0.9400 .
C4D C9D 1.3900 .
C9D C8D 1.3900 .
C9D H9D 0.9400 .
C8D C7D 1.3900 .
C8D C10D 1.544(11) .
C7D H7D 0.9400 .
C10D C11D 1.52(2) .
C10D C13D 1.52(2) .
C10D C12D 1.52(2) .
C11D H11G 0.9700 .
C11D H11H 0.9700 .
C11D H11I 0.9700 .
C12D H12G 0.9700 .
C12D H12H 0.9700 .
C12D H12I 0.9700 .
C13D H13G 0.9700 .
C13D H13H 0.9700 .
C13D H13I 0.9700 .
C1B C2B 1.339(10) .
C1B C58B 1.475(11) .
C1B H1B 0.9400 .
C2B C3B 1.447(11) .
C2B C4B 1.507(10) .
C3B N1B 1.149(11) .
C4B C5B 1.3900 .
C4B C9B 1.3900 .
C5B C6B 1.3900 .
C5B H5B 0.9400 .
C6B C7B 1.3900 .
C6B C14B 1.483(11) .
C7B C8B 1.3900 .
C7B H7B 0.9400 .
C8B C9B 1.3900 .
C8B C10B 1.559(10) .
C9B H9B 0.9400 .
C10B C12B 1.503(16) .
C10B C13B 1.518(16) .
C10B C11B 1.521(16) .
C11B H11D 0.9700 .
C11B H11E 0.9700 .
C11B H11F 0.9700 .
C12B H12D 0.9700 .
C12B H12E 0.9700 .
C12B H12F 0.9700 .
C13B H13D 0.9700 .
C13B H13E 0.9700 .
C13B H13F 0.9700 .
C14B C15B 1.316(11) .
C14B H14B 0.9400 .
C15B C16B 1.455(12) .
C15B C17B 1.492(9) .
C16B N2B 1.144(12) .
C17B C18B 1.3900 .
C17B C22B 1.3900 .
C18B C19B 1.3900 .
C18B H18B 0.9400 .
C19B C20B 1.3900 .
C19B C27B 1.471(11) .
C20B C21B 1.3900 .
C20B H20B 0.9400 .
C21B C22B 1.3900 .
C21B C23B 1.547(10) .
C22B H22B 0.9400 .
C23B C24B 1.522(14) .
C23B C26B 1.524(15) .
C23B C25B 1.527(15) .
C24B H24D 0.9700 .
C24B H24E 0.9700 .
C24B H24F 0.9700 .
C25B H25D 0.9700 .
C25B H25E 0.9700 .
C25B H25F 0.9700 .
C26B H26D 0.9700 .
C26B H26E 0.9700 .
C26B H26F 0.9700 .
C27B C28B 1.357(11) .
C27B H27B 0.9400 .
C28B C29B 1.450(11) .
C28B C30B 1.511(10) .
C29B N3B 1.145(10) .
C30B C31B 1.3900 .
C30B C35B 1.3900 .
C31B C32B 1.3900 .
C31B H31B 0.9400 .
C32B C33B 1.3900 .
C32B C40B 1.437(11) .
C33B C34B 1.3900 .
C33B H33B 0.9400 .
C34B C35B 1.3900 .
C34B C36B 1.552(9) .
C35B H35B 0.9400 .
C36B C37B 1.535(15) .
C36B C38B 1.543(15) .
C36B C39B 1.576(15) .
C37B H37D 0.9700 .
C37B H37E 0.9700 .
C37B H37F 0.9700 .
C38B H38D 0.9700 .
C38B H38E 0.9700 .
C38B H38F 0.9700 .
C39B H39D 0.9700 .
C39B H39E 0.9700 .
C39B H39F 0.9700 .
C40B C41B 1.348(12) .
C40B H40B 0.9400 .
C41B C42B 1.450(11) .
C41B C43B 1.518(11) .
C42B N4B 1.132(10) .
C43B C44B 1.3900 .
C43B C48B 1.3900 .
C44B C45B 1.3900 .
C44B H44B 0.9400 .
C45B C46B 1.3900 .
C45B C53B 1.468(10) .
C46B C47B 1.3900 .
C46B H46B 0.9400 .
C47B C48B 1.3900 .
C47B C49B 1.546(10) .
C48B H48B 0.9400 .
C49B C50B 1.521(15) .
C49B C52B 1.547(15) .
C49B C51B 1.563(16) .
C50B H50D 0.9700 .
C50B H50E 0.9700 .
C50B H50F 0.9700 .
C51B H51D 0.9700 .
C51B H51E 0.9700 .
C51B H51F 0.9700 .
C52B H52D 0.9700 .
C52B H52E 0.9700 .
C52B H52F 0.9700 .
C53B C54B 1.322(11) .
C53B H53B 0.9400 .
C54B C55B 1.412(11) .
C54B C56B 1.521(10) .
C55B N5B 1.136(10) .
C56B C57B 1.3900 .
C56B C61B 1.3900 .
C57B C58B 1.3900 .
C57B H57B 0.9400 .
C58B C59B 1.3900 .
C59B C60B 1.3900 .
C59B H59B 0.9400 .
C60B C61B 1.3900 .
C60B C62B 1.552(10) .
C61B H61B 0.9400 .
C62B C64B 1.566(15) .
C62B C63B 1.589(15) .
C62B C65B 1.608(15) .
C63B H63D 0.9700 .
C63B H63E 0.9700 .
C63B H63F 0.9700 .
C64B H64D 0.9700 .
C64B H64E 0.9700 .
C64B H64F 0.9700 .
C65B H65D 0.9700 .
C65B H65E 0.9700 .
C65B H65F 0.9700 .
C1E C2E 1.333(12) .
C1E C4E 1.445(15) .
C1E H1E 0.9400 .
C2E C3E 1.442(12) .
C2E C58E 1.514(11) .
C3E N1E 1.140(11) .
C58E C57E 1.3900 .
C58E C59E 1.3900 .
C57E C56E 1.3900 .
C57E H57E 0.9400 .
C56E C61E 1.3900 .
C56E C53E 1.464(13) .
C61E C60E 1.3900 .
C61E H61E 0.9400 .
C60E C59E 1.3900 .
C60E C62E 1.545(11) .
C59E H59E 0.9400 .
C62E C63E 1.513(17) .
C62E C64E 1.521(17) .
C62E C65E 1.547(17) .
C63E H63J 0.9700 .
C63E H63K 0.9700 .
C63E H63L 0.9700 .
C64E H64J 0.9700 .
C64E H64K 0.9700 .
C64E H64L 0.9700 .
C65E H65J 0.9700 .
C65E H65K 0.9700 .
C65E H65L 0.9700 .
C53E C54E 1.351(12) .
C53E H53E 0.9400 .
C54E C55E 1.426(12) .
C54E C45E 1.511(11) .
C55E N5E 1.146(11) .
C45E C44E 1.3900 .
C45E C46E 1.3900 .
C44E C43E 1.3900 .
C44E H44E 0.9400 .
C43E C48E 1.3900 .
C43E C40E 1.430(13) .
C48E C47E 1.3900 .
C48E H48E 0.9400 .
C47E C46E 1.3900 .
C47E C49E 1.550(11) .
C46E H46E 0.9400 .
C49E C50E 1.550(17) .
C49E C52E 1.564(17) .
C49E C51E 1.567(17) .
C50E H50J 0.9700 .
C50E H50K 0.9700 .
C50E H50L 0.9700 .
C51E H51J 0.9700 .
C51E H51K 0.9700 .
C51E H51L 0.9700 .
C52E H52J 0.9700 .
C52E H52K 0.9700 .
C52E H52L 0.9700 .
C40E C41E 1.327(13) .
C40E H40E 0.9400 .
C41E C42E 1.442(12) .
C41E C32E 1.515(12) .
C42E N4E 1.123(11) .
C32E C31E 1.3900 .
C32E C33E 1.3900 .
C31E C30E 1.3900 .
C31E H31E 0.9400 .
C30E C35E 1.3900 .
C30E C27E 1.471(12) .
C35E C34E 1.3900 .
C35E H35E 0.9400 .
C34E C33E 1.3900 .
C34E C36E 1.553(10) .
C33E H33E 0.9400 .
C36E C38E 1.478(17) .
C36E C37E 1.502(18) .
C36E C39E 1.505(18) .
C37E H37J 0.9700 .
C37E H37K 0.9700 .
C37E H37L 0.9700 .
C38E H38J 0.9700 .
C38E H38K 0.9700 .
C38E H38L 0.9700 .
C39E H39J 0.9700 .
C39E H39K 0.9700 .
C39E H39L 0.9700 .
C27E C28E 1.327(12) .
C27E H27E 0.9400 .
C28E C29E 1.438(12) .
C28E C19E 1.538(12) .
C29E N3E 1.127(12) .
C19E C18E 1.3900 .
C19E C20E 1.3900 .
C18E C17E 1.3900 .
C18E H18E 0.9400 .
C17E C22E 1.3900 .
C17E C14E 1.461(13) .
C22E C21E 1.3900 .
C22E H22E 0.9400 .
C21E C20E 1.3900 .
C21E C23E 1.557(11) .
C20E H20E 0.9400 .
C23E C26E 1.492(18) .
C23E C25E 1.514(18) .
C23E C24E 1.517(17) .
C24E H24J 0.9700 .
C24E H24K 0.9700 .
C24E H24L 0.9700 .
C25E H25J 0.9700 .
C25E H25K 0.9700 .
C25E H25L 0.9700 .
C26E H26J 0.9700 .
C26E H26K 0.9700 .
C26E H26L 0.9700 .
C14E C15E 1.325(11) .
C14E H14E 0.9400 .
C15E C16E 1.442(13) .
C15E C6E 1.524(11) .
C16E N2E 1.144(14) .
C6E C5E 1.3900 .
C6E C7E 1.3900 .
C5E C4E 1.3900 .
C5E H5E 0.9400 .
C4E C9E 1.3900 .
C9E C8E 1.3900 .
C9E H9E 0.9400 .
C8E C7E 1.3900 .
C8E C10E 1.557(11) .
C7E H7E 0.9400 .
C10E C12E 1.523(18) .
C10E C11E 1.525(18) .
C10E C13E 1.538(18) .
C11E H11J 0.9700 .
C11E H11K 0.9700 .
C11E H11L 0.9700 .
C12E H12J 0.9700 .
C12E H12K 0.9700 .
C12E H12L 0.9700 .
C13E H13J 0.9700 .
C13E H13K 0.9700 .
C13E H13L 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5O O1 0.85 2.12 2.659(18) 120.6 2_666
O5 H5O O2 0.85 2.39 3.159(18) 150.2 2_666
O5 H5O O3 0.85 1.76 2.59(2) 166.3 .
O6 H6O O1 0.85 2.51 3.272(17) 150.3 2_666
O6 H6O O2 0.85 1.99 2.592(19) 126.9 2_666
O6 H6O O4 0.85 1.61 2.440(18) 164.2 .
O7D H7OD O2 0.85 1.73 2.572(17) 170.5 2_666
O7D H7OD O3 0.85 2.05 2.642(18) 125.7 .
O7D H7OD O4 0.85 2.49 3.255(16) 149.3 .
O8D H8OD O1 0.85 2.10 2.694(19) 126.5 2_666
O8D H8OD O2 0.85 2.56 3.313(18) 147.4 2_666
O8D H8OD O4 0.85 1.83 2.675(19) 174.1 .
O1 H1O O5 0.85 1.81 2.659(18) 179.1 2_666
O1 H1O O7D 0.85 2.64 3.367(16) 144.7 2_666
O1 H1O O8D 0.85 2.12 2.694(19) 124.4 2_666
O2 H2O O5 0.85 2.37 3.159(18) 154.1 2_666
O2 H2O O6 0.85 2.08 2.592(19) 118.5 2_666
O2 H2O O7D 0.85 1.75 2.572(17) 163.6 2_666
O3 H3O O5 0.85 1.75 2.59(2) 172.5 .
O3 H3O O7D 0.85 2.03 2.642(18) 128.8 .
O4 H4O O6 0.85 1.63 2.440(18) 158.7 .
O4 H4O O7D 0.85 2.48 3.255(16) 152.6 .
O4 H4O O8D 0.85 2.08 2.675(19) 126.3 .
C66 H66A N5A 0.98 2.50 3.392(13) 152.0 2_566
C66 H66A N5D 0.98 2.47 3.430(15) 167.3 2_566
C70 H70B N2A 0.98 2.64 3.52(2) 148.4 .
C70 H70B N2D 0.98 2.68 3.58(3) 152.1 .
C71 H71A N5A 0.98 2.47 3.44(2) 171.6 2_566
C71 H71A N5D 0.98 2.51 3.43(3) 156.4 2_566
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
O2 P1 O1 O4 -123.9(7) 2_666 2_666
O2 P1 O1 O4 56.1(7) . 2_666
O4 P1 O1 O4 180.001(1) . 2_666
O3 P1 O1 O4 115.1(6) 2_666 2_666
O3 P1 O1 O4 -64.9(6) . 2_666
O2 P1 O1 O2 180.000(5) . 2_666
O4 P1 O1 O2 123.9(7) 2_666 2_666
O4 P1 O1 O2 -56.1(7) . 2_666
O3 P1 O1 O2 -121.0(6) 2_666 2_666
O3 P1 O1 O2 59.0(6) . 2_666
O4 P1 O2 O4 179.999(4) . 2_666
O3 P1 O2 O4 -125.5(8) 2_666 2_666
O3 P1 O2 O4 54.5(8) . 2_666
O1 P1 O2 O4 -60.5(7) . 2_666
O1 P1 O2 O4 119.5(7) 2_666 2_666
O4 P1 O2 O3 125.5(8) 2_666 2_666
O4 P1 O2 O3 -54.5(8) . 2_666
O3 P1 O2 O3 179.998(6) . 2_666
O1 P1 O2 O3 65.1(8) . 2_666
O1 P1 O2 O3 -114.9(8) 2_666 2_666
O4 P1 O2 O1 -119.5(7) 2_666 2_666
O4 P1 O2 O1 60.5(7) . 2_666
O3 P1 O2 O1 114.9(7) 2_666 2_666
O3 P1 O2 O1 -65.1(8) . 2_666
O1 P1 O2 O1 180.000(3) . 2_666
O2 P1 O3 O2 180.000(8) . 2_666
O4 P1 O3 O2 -129.1(8) 2_666 2_666
O4 P1 O3 O2 50.9(8) . 2_666
O1 P1 O3 O2 -64.1(7) . 2_666
O1 P1 O3 O2 115.9(7) 2_666 2_666
O2 P1 O3 O4 129.1(8) 2_666 2_666
O2 P1 O3 O4 -50.9(8) . 2_666
O4 P1 O3 O4 180.000(8) . 2_666
O1 P1 O3 O4 65.0(7) . 2_666
O1 P1 O3 O4 -115.0(7) 2_666 2_666
O2 P1 O4 O2 180.000(6) . 2_666
O3 P1 O4 O2 128.5(8) 2_666 2_666
O3 P1 O4 O2 -51.5(8) . 2_666
O1 P1 O4 O2 61.4(7) . 2_666
O1 P1 O4 O2 -118.6(7) 2_666 2_666
O2 P1 O4 O3 -128.5(8) 2_666 2_666
O2 P1 O4 O3 51.5(8) . 2_666
O3 P1 O4 O3 179.999(8) . 2_666
O1 P1 O4 O3 -67.1(7) . 2_666
O1 P1 O4 O3 112.9(7) 2_666 2_666
O2 P1 O4 O1 118.6(7) 2_666 2_666
O2 P1 O4 O1 -61.4(7) . 2_666
O3 P1 O4 O1 -112.9(7) 2_666 2_666
O3 P1 O4 O1 67.1(7) . 2_666
O1 P1 O4 O1 180.000(1) . 2_666
C74 N6 C66 C67 -179.0(6) . .
C78 N6 C66 C67 58.1(8) . .
C70 N6 C66 C67 -59.7(8) . .
N6 C66 C67 C68 -176.7(6) . .
C66 C67 C68 C69 -178.3(7) . .
C74 N6 C70 C71 52.4(11) . .
C78 N6 C70 C71 175.4(8) . .
C66 N6 C70 C71 -62.6(10) . .
N6 C70 C71 C72 172.8(8) . .
C70 C71 C72 C73 -175.6(11) . .
C78 N6 C74 C75 -58.3(10) . .
C66 N6 C74 C75 179.2(8) . .
C70 N6 C74 C75 60.1(10) . .
N6 C74 C75 C76 -175.0(9) . .
C74 C75 C76 C77 -65.9(18) . .
C74 N6 C78 C79 -60.8(9) . .
C66 N6 C78 C79 56.8(9) . .
C70 N6 C78 C79 177.6(7) . .
N6 C78 C79 C80 -174.4(6) . .
C78 C79 C80 C81 179.7(7) . .
C86 N7 C82 C83 69(3) . .
C94 N7 C82 C83 176(3) . .
C90 N7 C82 C83 -54(3) . .
N7 C82 C83 C84 163(4) . .
C82 C83 C84 C85 170(5) . .
C82 N7 C86 C87 33(6) . .
C94 N7 C86 C87 -76(6) . .
C90 N7 C86 C87 154(5) . .
N7 C86 C87 C88 -160(4) . .
C86 C87 C88 C89 85(4) . .
C82 N7 C90 C91 -177(2) . .
C86 N7 C90 C91 64(3) . .
C94 N7 C90 C91 -56(3) . .
N7 C90 C91 C92 170(2) . .
C90 C91 C92 C93 -155(3) . .
C82 N7 C94 C95 65(5) . .
C86 N7 C94 C95 176(4) . .
C90 N7 C94 C95 -59(5) . .
N7 C94 C95 C96 -179(4) . .
C94 C95 C96 C97 141(7) . .
C58A C1A C2A C3A 1(5) . .
C58A C1A C2A C4A 177.0(13) . .
C1A C2A C3A N1A -15(33) . .
C4A C2A C3A N1A 168(29) . .
C1A C2A C4A C5A -14(2) . .
C3A C2A C4A C5A 163(4) . .
C1A C2A C4A C9A 166.8(14) . .
C3A C2A C4A C9A -16(4) . .
C9A C4A C5A C6A 0.0 . .
C2A C4A C5A C6A -179.3(12) . .
C4A C5A C6A C7A 0.0 . .
C4A C5A C6A C14A 174.1(9) . .
C5A C6A C7A C8A 0.0 . .
C14A C6A C7A C8A -173.6(10) . .
C6A C7A C8A C9A 0.0 . .
C6A C7A C8A C10A 178.9(18) . .
C7A C8A C9A C4A 0.0 . .
C10A C8A C9A C4A -178.9(18) . .
C5A C4A C9A C8A 0.0 . .
C2A C4A C9A C8A 179.3(12) . .
C7A C8A C10A C13A 22(2) . .
C9A C8A C10A C13A -158.9(13) . .
C7A C8A C10A C11A 142.7(12) . .
C9A C8A C10A C11A -38.4(18) . .
C7A C8A C10A C12A -102.3(14) . .
C9A C8A C10A C12A 76.6(15) . .
C5A C6A C14A C15A -152.1(12) . .
C7A C6A C14A C15A 21.7(16) . .
C6A C14A C15A C16A 6(5) . .
C6A C14A C15A C17A 175.4(11) . .
C14A C15A C16A N2A -9(36) . .
C17A C15A C16A N2A 180(100) . .
C14A C15A C17A C18A -14.2(18) . .
C16A C15A C17A C18A 157(4) . .
C14A C15A C17A C22A 169.2(12) . .
C16A C15A C17A C22A -19(4) . .
C22A C17A C18A C19A 0.0 . .
C15A C17A C18A C19A -176.5(10) . .
C17A C18A C19A C20A 0.0 . .
C17A C18A C19A C27A 174.4(9) . .
C18A C19A C20A C21A 0.0 . .
C27A C19A C20A C21A -174.0(10) . .
C19A C20A C21A C22A 0.0 . .
C19A C20A C21A C23A -178.3(16) . .
C20A C21A C22A C17A 0.0 . .
C23A C21A C22A C17A 178.2(17) . .
C18A C17A C22A C21A 0.0 . .
C15A C17A C22A C21A 176.5(10) . .
C20A C21A C23A C24A 26.4(19) . .
C22A C21A C23A C24A -151.8(12) . .
C20A C21A C23A C25A -98.4(12) . .
C22A C21A C23A C25A 83.4(14) . .
C20A C21A C23A C26A 147.6(11) . .
C22A C21A C23A C26A -30.6(18) . .
C18A C19A C27A C28A -147.2(14) . .
C20A C19A C27A C28A 27.0(17) . .
C19A C27A C28A C29A -3(4) . .
C19A C27A C28A C30A 173.5(12) . .
C27A C28A C29A N3A 134(10) . .
C30A C28A C29A N3A -42(12) . .
C27A C28A C30A C31A -23(2) . .
C29A C28A C30A C31A 154(3) . .
C27A C28A C30A C35A 159.7(13) . .
C29A C28A C30A C35A -24(3) . .
C35A C30A C31A C32A 0.0 . .
C28A C30A C31A C32A -177.6(11) . .
C30A C31A C32A C33A 0.0 . .
C30A C31A C32A C40A 176.0(9) . .
C31A C32A C33A C34A 0.0 . .
C40A C32A C33A C34A -175.8(10) . .
C32A C33A C34A C35A 0.0 . .
C32A C33A C34A C36A 178.8(17) . .
C33A C34A C35A C30A 0.0 . .
C36A C34A C35A C30A -178.8(17) . .
C31A C30A C35A C34A 0.0 . .
C28A C30A C35A C34A 177.6(11) . .
C35A C34A C36A C37A 90.8(15) . .
C33A C34A C36A C37A -88.1(15) . .
C35A C34A C36A C39A -26.5(19) . .
C33A C34A C36A C39A 154.6(11) . .
C35A C34A C36A C38A -141.2(12) . .
C33A C34A C36A C38A 40(2) . .
C31A C32A C40A C41A -145.5(14) . .
C33A C32A C40A C41A 30.4(17) . .
C32A C40A C41A C42A -7(7) . .
C32A C40A C41A C43A 170.5(13) . .
C40A C41A C42A N4A 19(61) . .
C43A C41A C42A N4A -159(55) . .
C40A C41A C43A C44A -18(2) . .
C42A C41A C43A C44A 160(5) . .
C40A C41A C43A C48A 163.1(14) . .
C42A C41A C43A C48A -19(6) . .
C48A C43A C44A C45A 0.0 . .
C41A C43A C44A C45A -179.1(12) . .
C43A C44A C45A C46A 0.0 . .
C43A C44A C45A C53A 173.0(10) . .
C44A C45A C46A C47A 0.0 . .
C53A C45A C46A C47A -172.5(11) . .
C45A C46A C47A C48A 0.0 . .
C45A C46A C47A C49A 179.0(17) . .
C46A C47A C48A C43A 0.0 . .
C49A C47A C48A C43A -178.9(18) . .
C44A C43A C48A C47A 0.0 . .
C41A C43A C48A C47A 179.1(12) . .
C48A C47A C49A C50A -25.2(18) . .
C46A C47A C49A C50A 155.9(11) . .
C48A C47A C49A C52A 95.0(14) . .
C46A C47A C49A C52A -83.9(15) . .
C48A C47A C49A C51A -138.3(12) . .
C46A C47A C49A C51A 42.8(17) . .
C46A C45A C53A C54A 15(2) . .
C44A C45A C53A C54A -157.9(15) . .
C45A C53A C54A C55A 9(3) . .
C45A C53A C54A C56A 174.4(14) . .
C53A C54A C55A N5A -64(11) . .
C56A C54A C55A N5A 128(10) . .
C53A C54A C56A C57A -14(2) . .
C55A C54A C56A C57A 154.5(19) . .
C53A C54A C56A C61A 169.7(15) . .
C55A C54A C56A C61A -22(2) . .
C61A C56A C57A C58A 0.0 . .
C54A C56A C57A C58A -176.7(13) . .
C56A C57A C58A C59A 0.0 . .
C56A C57A C58A C1A 175.7(10) . .
C2A C1A C58A C57A -156.3(14) . .
C2A C1A C58A C59A 19.2(19) . .
C57A C58A C59A C60A 0.0 . .
C1A C58A C59A C60A -175.3(11) . .
C58A C59A C60A C61A 0.0 . .
C58A C59A C60A C62A 176(2) . .
C59A C60A C61A C56A 0.0 . .
C62A C60A C61A C56A -175.8(19) . .
C57A C56A C61A C60A 0.0 . .
C54A C56A C61A C60A 176.7(13) . .
C61A C60A C62A C65A 176.5(14) . .
C59A C60A C62A C65A 1(3) . .
C61A C60A C62A C63A -63.3(17) . .
C59A C60A C62A C63A 121.0(14) . .
C61A C60A C62A C64A 45.7(19) . .
C59A C60A C62A C64A -130.1(14) . .
C4D C1D C2D C3D 3(6) . .
C4D C1D C2D C58D -173.7(15) . .
C1D C2D C3D N1D 3(33) . .
C58D C2D C3D N1D 180(100) . .
C1D C2D C58D C57D 15(3) . .
C3D C2D C58D C57D -162(4) . .
C1D C2D C58D C59D -165.7(16) . .
C3D C2D C58D C59D 17(4) . .
C59D C58D C57D C56D 0.0 . .
C2D C58D C57D C56D 179.1(15) . .
C58D C57D C56D C61D 0.0 . .
C58D C57D C56D C53D -172.5(12) . .
C57D C56D C61D C60D 0.0 . .
C53D C56D C61D C60D 171.7(13) . .
C56D C61D C60D C59D 0.0 . .
C56D C61D C60D C62D 174(2) . .
C61D C60D C59D C58D 0.0 . .
C62D C60D C59D C58D -174(2) . .
C57D C58D C59D C60D 0.0 . .
C2D C58D C59D C60D -179.1(15) . .
C59D C60D C62D C65D 31(2) . .
C61D C60D C62D C65D -143.3(14) . .
C59D C60D C62D C64D -91.7(15) . .
C61D C60D C62D C64D 94.2(16) . .
C59D C60D C62D C63D 153.1(14) . .
C61D C60D C62D C63D -21(2) . .
C61D C56D C53D C54D -15(2) . .
C57D C56D C53D C54D 157.4(18) . .
C56D C53D C54D C55D 5(4) . .
C56D C53D C54D C45D -177.1(17) . .
C53D C54D C55D N5D -52(12) . .
C45D C54D C55D N5D 130(10) . .
C53D C54D C45D C44D 8(3) . .
C55D C54D C45D C44D -174(2) . .
C53D C54D C45D C46D -174.7(17) . .
C55D C54D C45D C46D 3(3) . .
C46D C45D C44D C43D 0.0 . .
C54D C45D C44D C43D 177.3(15) . .
C45D C44D C43D C48D 0.0 . .
C45D C44D C43D C40D -174.7(11) . .
C44D C43D C48D C47D 0.0 . .
C40D C43D C48D C47D 174.3(12) . .
C43D C48D C47D C46D 0.0 . .
C43D C48D C47D C49D 175.4(19) . .
C48D C47D C46D C45D 0.0 . .
C49D C47D C46D C45D -175(2) . .
C44D C45D C46D C47D 0.0 . .
C54D C45D C46D C47D -177.3(15) . .
C48D C47D C49D C50D 23(2) . .
C46D C47D C49D C50D -162.0(13) . .
C48D C47D C49D C52D 144.9(12) . .
C46D C47D C49D C52D -39.8(19) . .
C48D C47D C49D C51D -102.1(14) . .
C46D C47D C49D C51D 73.3(16) . .
C44D C43D C40D C41D 150.4(17) . .
C48D C43D C40D C41D -24(2) . .
C43D C40D C41D C42D -4(8) . .
C43D C40D C41D C32D -173.6(15) . .
C40D C41D C32D C31D 19(3) . .
C42D C41D C32D C31D -152(6) . .
C40D C41D C32D C33D -163.9(16) . .
C42D C41D C32D C33D 25(6) . .
C33D C32D C31D C30D 0.0 . .
C41D C32D C31D C30D 177.4(13) . .
C32D C31D C30D C35D 0.0 . .
C32D C31D C30D C27D -172.8(10) . .
C31D C30D C35D C34D 0.0 . .
C27D C30D C35D C34D 172.1(11) . .
C30D C35D C34D C33D 0.0 . .
C30D C35D C34D C36D 179.1(17) . .
C35D C34D C33D C32D 0.0 . .
C36D C34D C33D C32D -179.1(19) . .
C31D C32D C33D C34D 0.0 . .
C41D C32D C33D C34D -177.4(13) . .
C35D C34D C36D C38D -167.0(11) . .
C33D C34D C36D C38D 12.1(19) . .
C35D C34D C36D C37D 76.5(16) . .
C33D C34D C36D C37D -104.4(14) . .
C35D C34D C36D C39D -47.6(18) . .
C33D C34D C36D C39D 131.5(13) . .
C35D C30D C27D C28D -29.1(19) . .
C31D C30D C27D C28D 143.3(15) . .
C30D C27D C28D C29D -7(5) . .
C30D C27D C28D C19D -178.5(14) . .
C27D C28D C29D N3D 153(12) . .
C19D C28D C29D N3D -34(15) . .
C27D C28D C19D C18D 28(2) . .
C29D C28D C19D C18D -145(3) . .
C27D C28D C19D C20D -158.2(15) . .
C29D C28D C19D C20D 29(3) . .
C20D C19D C18D C17D 0.0 . .
C28D C19D C18D C17D 173.5(13) . .
C19D C18D C17D C22D 0.0 . .
C19D C18D C17D C14D -176.7(10) . .
C18D C17D C22D C21D 0.0 . .
C14D C17D C22D C21D 176.4(11) . .
C17D C22D C21D C20D 0.0 . .
C17D C22D C21D C23D -172.3(18) . .
C22D C21D C20D C19D 0.0 . .
C23D C21D C20D C19D 171.8(19) . .
C18D C19D C20D C21D 0.0 . .
C28D C19D C20D C21D -173.5(13) . .
C20D C21D C23D C24D 16.9(19) . .
C22D C21D C23D C24D -171.0(12) . .
C20D C21D C23D C26D 136.1(14) . .
C22D C21D C23D C26D -51.8(19) . .
C20D C21D C23D C25D -100.8(14) . .
C22D C21D C23D C25D 71.2(16) . .
C18D C17D C14D C15D 149.4(14) . .
C22D C17D C14D C15D -27.1(18) . .
C17D C14D C15D C16D 3(6) . .
C17D C14D C15D C6D -169.0(13) . .
C14D C15D C16D N2D -16(35) . .
C6D C15D C16D N2D 157(31) . .
C14D C15D C6D C5D 19(2) . .
C16D C15D C6D C5D -154(4) . .
C14D C15D C6D C7D -161.1(14) . .
C16D C15D C6D C7D 25(4) . .
C7D C6D C5D C4D 0.0 . .
C15D C6D C5D C4D 179.8(12) . .
C6D C5D C4D C9D 0.0 . .
C6D C5D C4D C1D -178.9(11) . .
C2D C1D C4D C9D -24(2) . .
C2D C1D C4D C5D 154.9(16) . .
C5D C4D C9D C8D 0.0 . .
C1D C4D C9D C8D 178.9(11) . .
C4D C9D C8D C7D 0.0 . .
C4D C9D C8D C10D -179(2) . .
C9D C8D C7D C6D 0.0 . .
C10D C8D C7D C6D 179(2) . .
C5D C6D C7D C8D 0.0 . .
C15D C6D C7D C8D -179.8(12) . .
C7D C8D C10D C11D 129.5(15) . .
C9D C8D C10D C11D -52(2) . .
C7D C8D C10D C13D 12(2) . .
C9D C8D C10D C13D -169.4(14) . .
C7D C8D C10D C12D -105.9(16) . .
C9D C8D C10D C12D 72.6(18) . .
C58B C1B C2B C3B 0(4) . .
C58B C1B C2B C4B -177.9(13) . .
C1B C2B C4B C5B 7(2) . .
C3B C2B C4B C5B -172(3) . .
C1B C2B C4B C9B -174.5(14) . .
C3B C2B C4B C9B 7(3) . .
C9B C4B C5B C6B 0.0 . .
C2B C4B C5B C6B 178.9(13) . .
C4B C5B C6B C7B 0.0 . .
C4B C5B C6B C14B 178.8(11) . .
C5B C6B C7B C8B 0.0 . .
C14B C6B C7B C8B -178.7(12) . .
C6B C7B C8B C9B 0.0 . .
C6B C7B C8B C10B -177(2) . .
C7B C8B C9B C4B 0.0 . .
C10B C8B C9B C4B 177(2) . .
C5B C4B C9B C8B 0.0 . .
C2B C4B C9B C8B -178.9(13) . .
C7B C8B C10B C12B 91.6(15) . .
C9B C8B C10B C12B -85.4(15) . .
C7B C8B C10B C13B -33(2) . .
C9B C8B C10B C13B 149.7(12) . .
C7B C8B C10B C11B -152.6(12) . .
C9B C8B C10B C11B 30.5(18) . .
C5B C6B C14B C15B -178.5(13) . .
C7B C6B C14B C15B 0.3(19) . .
C6B C14B C15B C16B -5(4) . .
C6B C14B C15B C17B 178.8(13) . .
C14B C15B C16B N2B 133(20) . .
C17B C15B C16B N2B -50(23) . .
C14B C15B C17B C18B -0.1(19) . .
C16B C15B C17B C18B -177(3) . .
C14B C15B C17B C22B 178.8(12) . .
C16B C15B C17B C22B 2(3) . .
C22B C17B C18B C19B 0.0 . .
C15B C17B C18B C19B 178.9(11) . .
C17B C18B C19B C20B 0.0 . .
C17B C18B C19B C27B -179.5(9) . .
C18B C19B C20B C21B 0.0 . .
C27B C19B C20B C21B 179.4(10) . .
C19B C20B C21B C22B 0.0 . .
C19B C20B C21B C23B -176.6(13) . .
C20B C21B C22B C17B 0.0 . .
C23B C21B C22B C17B 176.7(13) . .
C18B C17B C22B C21B 0.0 . .
C15B C17B C22B C21B -178.8(11) . .
C22B C21B C23B C24B -179.7(10) . .
C20B C21B C23B C24B -3.0(16) . .
C22B C21B C23B C26B -59.2(13) . .
C20B C21B C23B C26B 117.5(11) . .
C22B C21B C23B C25B 61.4(14) . .
C20B C21B C23B C25B -122.0(12) . .
C20B C19B C27B C28B 1(2) . .
C18B C19B C27B C28B -179.8(16) . .
C19B C27B C28B C29B 4(3) . .
C19B C27B C28B C30B 178.4(13) . .
C27B C28B C30B C31B -3(2) . .
C29B C28B C30B C31B 171.6(15) . .
C27B C28B C30B C35B 171.7(15) . .
C29B C28B C30B C35B -13(2) . .
C35B C30B C31B C32B 0.0 . .
C28B C30B C31B C32B 175.1(12) . .
C30B C31B C32B C33B 0.0 . .
C30B C31B C32B C40B -177.7(8) . .
C31B C32B C33B C34B 0.0 . .
C40B C32B C33B C34B 177.5(8) . .
C32B C33B C34B C35B 0.0 . .
C32B C33B C34B C36B -179.4(11) . .
C33B C34B C35B C30B 0.0 . .
C36B C34B C35B C30B 179.5(10) . .
C31B C30B C35B C34B 0.0 . .
C28B C30B C35B C34B -175.2(12) . .
C35B C34B C36B C37B 63.7(13) . .
C33B C34B C36B C37B -116.9(12) . .
C35B C34B C36B C38B -173.6(9) . .
C33B C34B C36B C38B 5.8(14) . .
C35B C34B C36B C39B -57.0(11) . .
C33B C34B C36B C39B 122.4(9) . .
C33B C32B C40B C41B 4(4) . .
C31B C32B C40B C41B -178(4) . .
C32B C40B C41B C42B 1(8) . .
C32B C40B C41B C43B -176(3) . .
C40B C41B C43B C44B -6(7) . .
C42B C41B C43B C44B 178(3) . .
C40B C41B C43B C48B 171(4) . .
C42B C41B C43B C48B -6(6) . .
C48B C43B C44B C45B 0.0 . .
C41B C43B C44B C45B 176(3) . .
C43B C44B C45B C46B 0.0 . .
C43B C44B C45B C53B -176.4(8) . .
C44B C45B C46B C47B 0.0 . .
C53B C45B C46B C47B 176.1(9) . .
C45B C46B C47B C48B 0.0 . .
C45B C46B C47B C49B -177.0(11) . .
C46B C47B C48B C43B 0.0 . .
C49B C47B C48B C43B 176.9(11) . .
C44B C43B C48B C47B 0.0 . .
C41B C43B C48B C47B -176(3) . .
C46B C47B C49B C50B -141.0(10) . .
C48B C47B C49B C50B 42.1(14) . .
C46B C47B C49B C52B 96.0(11) . .
C48B C47B C49B C52B -80.9(12) . .
C46B C47B C49B C51B -20.2(15) . .
C48B C47B C49B C51B 162.9(10) . .
C46B C45B C53B C54B 4(2) . .
C44B C45B C53B C54B -179.8(17) . .
C45B C53B C54B C55B -5(3) . .
C45B C53B C54B C56B -173.1(13) . .
C53B C54B C56B C57B -5(3) . .
C55B C54B C56B C57B -173.9(14) . .
C53B C54B C56B C61B 175.6(16) . .
C55B C54B C56B C61B 7(2) . .
C61B C56B C57B C58B 0.0 . .
C54B C56B C57B C58B -179.0(14) . .
C56B C57B C58B C59B 0.0 . .
C56B C57B C58B C1B -176.9(8) . .
C2B C1B C58B C59B 0.2(18) . .
C2B C1B C58B C57B 176.9(13) . .
C57B C58B C59B C60B 0.0 . .
C1B C58B C59B C60B 176.6(9) . .
C58B C59B C60B C61B 0.0 . .
C58B C59B C60B C62B -178.0(13) . .
C59B C60B C61B C56B 0.0 . .
C62B C60B C61B C56B 177.9(13) . .
C57B C56B C61B C60B 0.0 . .
C54B C56B C61B C60B 179.0(14) . .
C59B C60B C62B C64B 80.9(13) . .
C61B C60B C62B C64B -97.1(12) . .
C59B C60B C62B C63B -161.3(9) . .
C61B C60B C62B C63B 20.7(14) . .
C59B C60B C62B C65B -46.6(15) . .
C61B C60B C62B C65B 135.5(11) . .
C4E C1E C2E C3E -5(4) . .
C4E C1E C2E C58E 177.4(16) . .
C1E C2E C58E C57E 8(2) . .
C3E C2E C58E C57E -170(3) . .
C1E C2E C58E C59E -170.7(16) . .
C3E C2E C58E C59E 11(4) . .
C59E C58E C57E C56E 0.0 . .
C2E C58E C57E C56E -178.9(13) . .
C58E C57E C56E C61E 0.0 . .
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C59E C60E C62E C63E 167.9(12) . .
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C53E C54E C45E C44E 2(3) . .
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C53E C54E C45E C46E -172.1(18) . .
C55E C54E C45E C46E 14(3) . .
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C48E C47E C49E C50E 7.5(19) . .
C46E C47E C49E C50E -176.9(12) . .
C48E C47E C49E C52E -112.5(12) . .
C46E C47E C49E C52E 63.1(15) . .
C48E C47E C49E C51E 132.9(12) . .
C46E C47E C49E C51E -51.5(16) . .
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C48E C43E C40E C41E 1(5) . .
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C31E C32E C33E C34E 0.0 . .
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C29E C28E C19E C18E 169.8(18) . .
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C22E C21E C20E C19E 0.0 . .
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C22E C21E C23E C26E -96.7(14) . .
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C22E C21E C23E C24E 148.2(12) . .
C18E C17E C14E C15E -179.2(16) . .
C22E C17E C14E C15E 1(2) . .
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C6E C5E C4E C9E 0.0 . .
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C2E C1E C4E C9E 0(2) . .
C5E C4E C9E C8E 0.0 . .
C1E C4E C9E C8E 179.7(14) . .
C4E C9E C8E C7E 0.0 . .
C4E C9E C8E C10E -179(3) . .
C9E C8E C7E C6E 0.0 . .
C10E C8E C7E C6E 179(3) . .
C5E C6E C7E C8E 0.0 . .
C15E C6E C7E C8E 179.3(16) . .
C7E C8E C10E C12E 59(2) . .
C9E C8E C10E C12E -121.9(16) . .
C7E C8E C10E C11E 179.4(14) . .
C9E C8E C10E C11E -2(3) . .
C7E C8E C10E C13E -57.9(19) . .
C9E C8E C10E C13E 121.1(17) . .
