#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:28:05 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/89/1548971.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_1548971
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), 6(C16 H36 N), 6(H2 O4 P), (H3 O4 P), 4.72 (C H Cl3), 1.28 (C4 H10 O)'
_chemical_formula_sum            'C365.84 H508.52 Cl14.16 N26 O29.28 P7'
_chemical_formula_weight         6457.80
_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   geom
_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                97.908(4)
_cell_angle_beta                 108.437(3)
_cell_angle_gamma                113.456(3)
_cell_formula_units_Z            1
_cell_length_a                   19.6920(15)
_cell_length_b                   22.3708(16)
_cell_length_c                   25.201(2)
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.30
_cell_volume                     9208.2(13)
_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      173(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
'0.50 degree frames measured for 120 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  0.0373
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            136054
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         1.041
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             3466
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2593
_refine_ls_number_reflns         37800
_refine_ls_number_restraints     5557
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1820P)²+7.4933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2693
_refine_ls_wR_factor_ref         0.3069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24822
_reflns_number_total             37800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc05290a2.cif
_cod_data_source_block           17088
_cod_depositor_comments
'Adding full bibliography for 1548970--1548971.cif.'
_cod_original_cell_volume        9208.1(12)
_cod_database_code               1548971
_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   0.940
_shelx_estimated_absorpt_t_max   0.953
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
C1A C 0.3153(3) 0.5408(3) 0.35444(19) 0.0392(9) Uani 0.6459(14) 1 d D U P A 1
H1A H 0.3508 0.5238 0.3729 0.047 Uiso 0.6459(14) 1 calc R U P A 1
C2A C 0.3282(3) 0.5635(3) 0.3100(2) 0.0325(9) Uani 0.6459(14) 1 d D U P A 1
C3A C 0.2857(9) 0.5941(9) 0.2763(5) 0.0304(14) Uani 0.6459(14) 1 d D U P A 1
N1A N 0.2435(4) 0.6150(5) 0.2503(4) 0.0490(15) Uani 0.6459(14) 1 d D U P A 1
C4A C 0.3908(3) 0.5608(3) 0.2896(2) 0.0359(10) Uani 0.6459(14) 1 d D U P A 1
C5A C 0.4310(3) 0.5245(3) 0.3100(2) 0.0378(10) Uani 0.6459(14) 1 d D U P A 1
H5A H 0.4185 0.5013 0.3372 0.045 Uiso 0.6459(14) 1 calc R U P A 1
C6A C 0.4893(3) 0.5210(3) 0.2915(2) 0.0373(10) Uani 0.6459(14) 1 d D U P A 1
C7A C 0.5079(6) 0.5577(5) 0.2518(4) 0.0375(14) Uani 0.6459(14) 1 d D U P A 1
H7A H 0.5484 0.5571 0.2393 0.045 Uiso 0.6459(14) 1 calc R U P A 1
C8A C 0.4683(10) 0.5943(9) 0.2308(7) 0.0372(12) Uani 0.6459(14) 1 d D U P A 1
C9A C 0.4096(5) 0.5947(5) 0.2500(4) 0.0371(13) Uani 0.6459(14) 1 d D U P A 1
H9A H 0.3815 0.6191 0.2356 0.044 Uiso 0.6459(14) 1 calc R U P A 1
C10A C 0.4898(8) 0.6321(7) 0.1868(5) 0.0454(8) Uani 0.6459(14) 1 d D U P A 1
C11A C 0.4512(10) 0.6790(9) 0.1818(7) 0.070(3) Uani 0.6459(14) 1 d D U P A 1
H11A H 0.3920 0.6514 0.1638 0.105 Uiso 0.6459(14) 1 calc R U P A 1
H11B H 0.4684 0.7071 0.1573 0.105 Uiso 0.6459(14) 1 calc R U P A 1
H11C H 0.4682 0.7087 0.2209 0.105 Uiso 0.6459(14) 1 calc R U P A 1
C12A C 0.5797(9) 0.6739(10) 0.2038(8) 0.059(3) Uani 0.6459(14) 1 d D U P A 1
H12A H 0.5882 0.6996 0.1759 0.088 Uiso 0.6459(14) 1 calc R U P A 1
H12B H 0.6041 0.6434 0.2031 0.088 Uiso 0.6459(14) 1 calc R U P A 1
H12C H 0.6050 0.7059 0.2434 0.088 Uiso 0.6459(14) 1 calc R U P A 1
C13A C 0.4523(8) 0.5798(9) 0.1267(7) 0.059(2) Uani 0.6459(14) 1 d D U P A 1
H13A H 0.4634 0.6034 0.0981 0.088 Uiso 0.6459(14) 1 calc R U P A 1
H13B H 0.3935 0.5538 0.1144 0.088 Uiso 0.6459(14) 1 calc R U P A 1
H13C H 0.4758 0.5485 0.1290 0.088 Uiso 0.6459(14) 1 calc R U P A 1
C14A C 0.5303(3) 0.4836(3) 0.3180(2) 0.0430(9) Uani 0.6459(14) 1 d D U P A 1
H14A H 0.5295 0.4800 0.3550 0.052 Uiso 0.6459(14) 1 calc R U P A 1
C15A C 0.5687(4) 0.4536(3) 0.2988(2) 0.0434(11) Uani 0.6459(14) 1 d D U P A 1
C16A C 0.5762(18) 0.4495(14) 0.2449(7) 0.0459(16) Uani 0.6459(14) 1 d D U P A 1
N2A N 0.5768(6) 0.4500(6) 0.1978(3) 0.0723(18) Uani 0.6459(14) 1 d D U P A 1
C17A C 0.6093(3) 0.4189(3) 0.3330(2) 0.0440(11) Uani 0.6459(14) 1 d D U P A 1
C18A C 0.5880(3) 0.3967(3) 0.3770(2) 0.0436(11) Uani 0.6459(14) 1 d D U P A 1
H18A H 0.5462 0.4026 0.3843 0.052 Uiso 0.6459(14) 1 calc R U P A 1
C19A C 0.6268(3) 0.3657(3) 0.4108(3) 0.0441(11) Uani 0.6459(14) 1 d D U P A 1
C20A C 0.6897(6) 0.3589(6) 0.3995(5) 0.0515(15) Uani 0.6459(14) 1 d D U P A 1
H20A H 0.7179 0.3394 0.4228 0.062 Uiso 0.6459(14) 1 calc R U P A 1
C21A C 0.7115(10) 0.3798(10) 0.3553(6) 0.0536(15) Uani 0.6459(14) 1 d D U P A 1
C22A C 0.6701(5) 0.4090(5) 0.3223(3) 0.0510(16) Uani 0.6459(14) 1 d D U P A 1
H22A H 0.6836 0.4228 0.2914 0.061 Uiso 0.6459(14) 1 calc R U P A 1
C23A C 0.7769(6) 0.3659(5) 0.3437(5) 0.0625(13) Uani 0.6459(14) 1 d D U P A 1
C24A C 0.7511(6) 0.2896(5) 0.3277(5) 0.089(3) Uani 0.6459(14) 1 d D U P A 1
H24A H 0.6983 0.2649 0.2942 0.134 Uiso 0.6459(14) 1 calc R U P A 1
H24B H 0.7472 0.2733 0.3613 0.134 Uiso 0.6459(14) 1 calc R U P A 1
H24C H 0.7914 0.2817 0.3173 0.134 Uiso 0.6459(14) 1 calc R U P A 1
C25A C 0.7929(8) 0.3947(6) 0.2945(5) 0.103(4) Uani 0.6459(14) 1 d D U P A 1
H25A H 0.8039 0.4425 0.3038 0.155 Uiso 0.6459(14) 1 calc R U P A 1
H25B H 0.7451 0.3679 0.2574 0.155 Uiso 0.6459(14) 1 calc R U P A 1
H25C H 0.8398 0.3920 0.2910 0.155 Uiso 0.6459(14) 1 calc R U P A 1
C26A C 0.8578(11) 0.4035(7) 0.3991(7) 0.080(3) Uani 0.6459(14) 1 d D U P A 1
H26A H 0.8504 0.3855 0.4314 0.121 Uiso 0.6459(14) 1 calc R U P A 1
H26B H 0.8746 0.4525 0.4104 0.121 Uiso 0.6459(14) 1 calc R U P A 1
H26C H 0.8997 0.3962 0.3907 0.121 Uiso 0.6459(14) 1 calc R U P A 1
C27A C 0.6008(3) 0.3446(3) 0.4558(2) 0.0481(10) Uani 0.6459(14) 1 d D U P A 1
H27A H 0.5616 0.3574 0.4597 0.058 Uiso 0.6459(14) 1 calc R U P A 1
C28A C 0.6204(4) 0.3108(3) 0.4935(3) 0.0407(10) Uani 0.6459(14) 1 d D U P A 1
C29A C 0.6735(11) 0.2825(10) 0.4955(7) 0.0561(18) Uani 0.6459(14) 1 d D U P A 1
N3A N 0.7067(7) 0.2495(6) 0.4883(5) 0.100(3) Uani 0.6459(14) 1 d D U P A 1
C30A C 0.5856(3) 0.2947(2) 0.5375(2) 0.0359(9) Uani 0.6459(14) 1 d D U P A 1
C31A C 0.5337(3) 0.3194(2) 0.5460(2) 0.0343(9) Uani 0.6459(14) 1 d D U P A 1
H31A H 0.5223 0.3485 0.5245 0.041 Uiso 0.6459(14) 1 calc R U P A 1
C32A C 0.4981(3) 0.3025(2) 0.5853(2) 0.0338(9) Uani 0.6459(14) 1 d D U P A 1
C33A C 0.5185(3) 0.2608(3) 0.6173(3) 0.0360(12) Uani 0.6459(14) 1 d D U P A 1
H33A H 0.4956 0.2494 0.6448 0.043 Uiso 0.6459(14) 1 calc R U P A 1
C34A C 0.5699(7) 0.2358(7) 0.6107(5) 0.0370(12) Uani 0.6459(14) 1 d D U P A 1
C35A C 0.6029(4) 0.2529(4) 0.5700(3) 0.0385(11) Uani 0.6459(14) 1 d D U P A 1
H35A H 0.6380 0.2357 0.5644 0.046 Uiso 0.6459(14) 1 calc R U P A 1
C36A C 0.5899(8) 0.1907(6) 0.6478(5) 0.0464(13) Uani 0.6459(14) 1 d D U P A 1
C37A C 0.5328(9) 0.1165(7) 0.6089(4) 0.061(2) Uani 0.6459(14) 1 d D U P A 1
H37A H 0.5383 0.1105 0.5715 0.091 Uiso 0.6459(14) 1 calc R U P A 1
H37B H 0.4767 0.1058 0.6016 0.091 Uiso 0.6459(14) 1 calc R U P A 1
H37C H 0.5469 0.0858 0.6288 0.091 Uiso 0.6459(14) 1 calc R U P A 1
C38A C 0.5814(6) 0.1997(6) 0.7057(4) 0.067(2) Uani 0.6459(14) 1 d D U P A 1
H38A H 0.5246 0.1862 0.6983 0.100 Uiso 0.6459(14) 1 calc R U P A 1
H38B H 0.6154 0.2477 0.7297 0.100 Uiso 0.6459(14) 1 calc R U P A 1
H38C H 0.5988 0.1710 0.7266 0.100 Uiso 0.6459(14) 1 calc R U P A 1
C39A C 0.6772(11) 0.2051(15) 0.6614(10) 0.0629(19) Uani 0.6459(14) 1 d D U P A
1
H39A H 0.7138 0.2541 0.6807 0.094 Uiso 0.6459(14) 1 calc R U P A 1
H39B H 0.6822 0.1911 0.6248 0.094 Uiso 0.6459(14) 1 calc R U P A 1
H39C H 0.6917 0.1792 0.6873 0.094 Uiso 0.6459(14) 1 calc R U P A 1
C40A C 0.4433(3) 0.3297(2) 0.5886(2) 0.0381(9) Uani 0.6459(14) 1 d D U P A 1
H40A H 0.4517 0.3693 0.5763 0.046 Uiso 0.6459(14) 1 calc R U P A 1
C41A C 0.3826(3) 0.3076(3) 0.6064(3) 0.0379(10) Uani 0.6459(14) 1 d D U P A 1
C42A C 0.3561(10) 0.2494(10) 0.6251(12) 0.0476(18) Uani 0.6459(14) 1 d D U P A
1
N4A N 0.3458(4) 0.2008(4) 0.6424(4) 0.0811(17) Uani 0.6459(14) 1 d D U P A 1
C43A C 0.3286(3) 0.3394(3) 0.6046(2) 0.0368(10) Uani 0.6459(14) 1 d D U P A 1
C44A C 0.3222(3) 0.3802(3) 0.5682(2) 0.0373(10) Uani 0.6459(14) 1 d D U P A 1
H44A H 0.3525 0.3877 0.5448 0.045 Uiso 0.6459(14) 1 calc R U P A 1
C45A C 0.2720(3) 0.4101(3) 0.5657(2) 0.0386(10) Uani 0.6459(14) 1 d D U P A 1
C46A C 0.2290(3) 0.3992(4) 0.6018(3) 0.0430(12) Uani 0.6459(14) 1 d D U P A 1
H46A H 0.1960 0.4207 0.6016 0.052 Uiso 0.6459(14) 1 calc R U P A 1
C47A C 0.2334(8) 0.3578(7) 0.6379(5) 0.0415(12) Uani 0.6459(14) 1 d D U P A 1
C48A C 0.2837(5) 0.3285(4) 0.6384(3) 0.0413(14) Uani 0.6459(14) 1 d D U P A 1
H48A H 0.2875 0.3000 0.6627 0.050 Uiso 0.6459(14) 1 calc R U P A 1
C49A C 0.1824(5) 0.3479(5) 0.6749(4) 0.0536(10) Uani 0.6459(14) 1 d D U P A 1
C50A C 0.2035(6) 0.3082(6) 0.7148(4) 0.101(2) Uani 0.6459(14) 1 d D U P A 1
H50A H 0.1791 0.3084 0.7432 0.152 Uiso 0.6459(14) 1 calc R U P A 1
H50B H 0.2625 0.3292 0.7358 0.152 Uiso 0.6459(14) 1 calc R U P A 1
H50C H 0.1826 0.2610 0.6915 0.152 Uiso 0.6459(14) 1 calc R U P A 1
C51A C 0.0932(4) 0.3090(5) 0.6349(4) 0.0839(19) Uani 0.6459(14) 1 d D U P A 1
H51A H 0.0812 0.3309 0.6046 0.126 Uiso 0.6459(14) 1 calc R U P A 1
H51B H 0.0613 0.3089 0.6579 0.126 Uiso 0.6459(14) 1 calc R U P A 1
H51C H 0.0791 0.2618 0.6163 0.126 Uiso 0.6459(14) 1 calc R U P A 1
C52A C 0.1921(6) 0.4141(5) 0.7100(4) 0.099(2) Uani 0.6459(14) 1 d D U P A 1
H52A H 0.1529 0.4034 0.7279 0.148 Uiso 0.6459(14) 1 calc R U P A 1
H52B H 0.1824 0.4412 0.6839 0.148 Uiso 0.6459(14) 1 calc R U P A 1
H52C H 0.2472 0.4403 0.7408 0.148 Uiso 0.6459(14) 1 calc R U P A 1
C53A C 0.2654(3) 0.4487(3) 0.5238(2) 0.0404(9) Uani 0.6459(14) 1 d D U P A 1
H53A H 0.3120 0.4690 0.5157 0.049 Uiso 0.6459(14) 1 calc R U P A 1
C54A C 0.2039(3) 0.4601(3) 0.4951(2) 0.0368(10) Uani 0.6459(14) 1 d D U P A 1
C55A C 0.1271(7) 0.4350(14) 0.4980(9) 0.0450(17) Uani 0.6459(14) 1 d D U P A 1
N5A N 0.0686(4) 0.4120(5) 0.5083(3) 0.0742(16) Uani 0.6459(14) 1 d D U P A 1
C56A C 0.2039(3) 0.4967(3) 0.4496(2) 0.0341(9) Uani 0.6459(14) 1 d D U P A 1
C57A C 0.2579(3) 0.5058(3) 0.4234(2) 0.0353(9) Uani 0.6459(14) 1 d D U P A 1
H57A H 0.2968 0.4900 0.4359 0.042 Uiso 0.6459(14) 1 calc R U P A 1
C58A C 0.2572(3) 0.5373(3) 0.3794(2) 0.0342(9) Uani 0.6459(14) 1 d D U P A 1
C59A C 0.1993(5) 0.5607(5) 0.3623(3) 0.0413(12) Uani 0.6459(14) 1 d D U P A 1
H59A H 0.1967 0.5816 0.3318 0.050 Uiso 0.6459(14) 1 calc R U P A 1
C60A C 0.1461(8) 0.5539(9) 0.3890(6) 0.0424(12) Uani 0.6459(14) 1 d D U P A 1
C61A C 0.1486(5) 0.5209(6) 0.4319(4) 0.0401(13) Uani 0.6459(14) 1 d D U P A 1
H61A H 0.1112 0.5149 0.4495 0.048 Uiso 0.6459(14) 1 calc R U P A 1
C62A C 0.0792(7) 0.5749(6) 0.3652(6) 0.0634(12) Uani 0.6459(14) 1 d D U P A 1
C63A C 0.1105(9) 0.6435(6) 0.3536(4) 0.089(3) Uani 0.6459(14) 1 d D U P A 1
H63A H 0.0694 0.6590 0.3472 0.134 Uiso 0.6459(14) 1 calc R U P A 1
H63B H 0.1221 0.6387 0.3186 0.134 Uiso 0.6459(14) 1 calc R U P A 1
H63C H 0.1602 0.6769 0.3874 0.134 Uiso 0.6459(14) 1 calc R U P A 1
C64A C 0.0115(10) 0.5205(7) 0.3089(6) 0.102(3) Uani 0.6459(14) 1 d D U P A 1
H64A H 0.0339 0.5133 0.2805 0.153 Uiso 0.6459(14) 1 calc R U P A 1
H64B H -0.0290 0.5356 0.2926 0.153 Uiso 0.6459(14) 1 calc R U P A 1
H64C H -0.0143 0.4777 0.3174 0.153 Uiso 0.6459(14) 1 calc R U P A 1
C65A C 0.0444(12) 0.5819(8) 0.4108(8) 0.091(3) Uani 0.6459(14) 1 d D U P A 1
H65A H 0.0064 0.6002 0.3977 0.136 Uiso 0.6459(14) 1 calc R U P A 1
H65B H 0.0887 0.6131 0.4485 0.136 Uiso 0.6459(14) 1 calc R U P A 1
H65C H 0.0159 0.5370 0.4152 0.136 Uiso 0.6459(14) 1 calc R U P A 1
C1D C 0.3602(5) 0.5426(5) 0.3265(4) 0.0392(9) Uani 0.3541(14) 1 d D U P A 2
H1D H 0.3658 0.5186 0.3546 0.047 Uiso 0.3541(14) 1 calc R U P A 2
C2D C 0.3045(5) 0.5637(5) 0.3222(4) 0.0325(9) Uani 0.3541(14) 1 d D U P A 2
C3D C 0.2762(18) 0.5968(17) 0.2830(11) 0.0304(14) Uani 0.3541(14) 1 d D U P A 2
N1D N 0.2679(9) 0.6250(10) 0.2466(8) 0.0490(15) Uani 0.3541(14) 1 d D U P A 2
C58D C 0.2562(5) 0.5519(5) 0.3582(4) 0.0342(9) Uani 0.3541(14) 1 d D U P A 2
C57D C 0.2725(6) 0.5236(5) 0.4035(4) 0.0353(9) Uani 0.3541(14) 1 d D U P A 2
H57D H 0.3158 0.5125 0.4117 0.042 Uiso 0.3541(14) 1 calc R U P A 2
C56D C 0.2271(6) 0.5110(5) 0.4373(4) 0.0341(9) Uani 0.3541(14) 1 d D U P A 2
C61D C 0.1642(10) 0.5304(11) 0.4248(9) 0.0401(13) Uani 0.3541(14) 1 d D U P A 2
H61D H 0.1345 0.5255 0.4485 0.048 Uiso 0.3541(14) 1 calc R U P A 2
C60D C 0.1462(16) 0.5564(18) 0.3785(11) 0.0424(12) Uani 0.3541(14) 1 d D U P A
2
C59D C 0.1938(9) 0.5682(10) 0.3466(7) 0.0413(12) Uani 0.3541(14) 1 d D U P A 2
H59D H 0.1829 0.5880 0.3160 0.050 Uiso 0.3541(14) 1 calc R U P A 2
C62D C 0.0803(12) 0.5799(11) 0.3668(10) 0.0634(12) Uani 0.3541(14) 1 d D U P A
2
C63D C 0.1238(18) 0.6570(12) 0.3787(10) 0.089(3) Uani 0.3541(14) 1 d D U P A 2
H63G H 0.1566 0.6680 0.3558 0.134 Uiso 0.3541(14) 1 calc R U P A 2
H63H H 0.1590 0.6792 0.4206 0.134 Uiso 0.3541(14) 1 calc R U P A 2
H63I H 0.0837 0.6736 0.3674 0.134 Uiso 0.3541(14) 1 calc R U P A 2
C64D C 0.0254(19) 0.5428(15) 0.3024(11) 0.102(3) Uani 0.3541(14) 1 d D U P A 2
H64G H -0.0012 0.4934 0.2965 0.153 Uiso 0.3541(14) 1 calc R U P A 2
H64H H 0.0577 0.5529 0.2791 0.153 Uiso 0.3541(14) 1 calc R U P A 2
H64I H -0.0159 0.5579 0.2901 0.153 Uiso 0.3541(14) 1 calc R U P A 2
C65D C 0.031(2) 0.5605(16) 0.4033(15) 0.091(3) Uani 0.3541(14) 1 d D U P A 2
H65G H 0.0638 0.5908 0.4438 0.136 Uiso 0.3541(14) 1 calc R U P A 2
H65H H 0.0161 0.5131 0.4030 0.136 Uiso 0.3541(14) 1 calc R U P A 2
H65I H -0.0180 0.5652 0.3868 0.136 Uiso 0.3541(14) 1 calc R U P A 2
C53D C 0.2483(5) 0.4804(5) 0.4821(4) 0.0404(9) Uani 0.3541(14) 1 d D U P A 2
H53D H 0.3021 0.4864 0.4949 0.049 Uiso 0.3541(14) 1 calc R U P A 2
C54D C 0.2047(6) 0.4445(6) 0.5091(5) 0.0368(10) Uani 0.3541(14) 1 d D U P A 2
C55D C 0.1277(14) 0.432(3) 0.5075(18) 0.0450(17) Uani 0.3541(14) 1 d D U P A 2
N5D N 0.0595(7) 0.4242(10) 0.4899(7) 0.0742(16) Uani 0.3541(14) 1 d D U P A 2
C45D C 0.2339(5) 0.4118(5) 0.5526(4) 0.0386(10) Uani 0.3541(14) 1 d D U P A 2
C44D C 0.2960(5) 0.3964(5) 0.5552(4) 0.0373(10) Uani 0.3541(14) 1 d D U P A 2
H44D H 0.3217 0.4085 0.5294 0.045 Uiso 0.3541(14) 1 calc R U P A 2
C43D C 0.3223(5) 0.3639(5) 0.5941(4) 0.0368(10) Uani 0.3541(14) 1 d D U P A 2
C48D C 0.2860(10) 0.3500(8) 0.6347(7) 0.0413(14) Uani 0.3541(14) 1 d D U P A 2
H48D H 0.3037 0.3291 0.6627 0.050 Uiso 0.3541(14) 1 calc R U P A 2
C47D C 0.2251(15) 0.3666(15) 0.6336(10) 0.0415(12) Uani 0.3541(14) 1 d D U P A
2
C46D C 0.1981(7) 0.3961(8) 0.5919(5) 0.0430(12) Uani 0.3541(14) 1 d D U P A 2
H46D H 0.1547 0.4057 0.5903 0.052 Uiso 0.3541(14) 1 calc R U P A 2
C49D C 0.1831(9) 0.3412(8) 0.6746(7) 0.0536(10) Uani 0.3541(14) 1 d D U P A 2
C50D C 0.1452(10) 0.2641(9) 0.6643(7) 0.101(2) Uani 0.3541(14) 1 d D U P A 2
H50G H 0.1882 0.2514 0.6797 0.152 Uiso 0.3541(14) 1 calc R U P A 2
H50H H 0.1143 0.2403 0.6221 0.152 Uiso 0.3541(14) 1 calc R U P A 2
H50I H 0.1089 0.2510 0.6845 0.152 Uiso 0.3541(14) 1 calc R U P A 2
C51D C 0.1205(8) 0.3656(9) 0.6649(7) 0.0839(19) Uani 0.3541(14) 1 d D U P A 2
H51G H 0.0815 0.3451 0.6238 0.126 Uiso 0.3541(14) 1 calc R U P A 2
H51H H 0.1472 0.4155 0.6743 0.126 Uiso 0.3541(14) 1 calc R U P A 2
H51I H 0.0921 0.3521 0.6903 0.126 Uiso 0.3541(14) 1 calc R U P A 2
C52D C 0.2426(10) 0.3722(10) 0.7386(6) 0.099(2) Uani 0.3541(14) 1 d D U P A 2
H52G H 0.2158 0.3511 0.7629 0.148 Uiso 0.3541(14) 1 calc R U P A 2
H52H H 0.2612 0.4215 0.7507 0.148 Uiso 0.3541(14) 1 calc R U P A 2
H52I H 0.2892 0.3639 0.7435 0.148 Uiso 0.3541(14) 1 calc R U P A 2
C40D C 0.3851(5) 0.3478(4) 0.5906(4) 0.0381(9) Uani 0.3541(14) 1 d D U P A 2
H40D H 0.4194 0.3765 0.5753 0.046 Uiso 0.3541(14) 1 calc R U P A 2
C41D C 0.4022(7) 0.2991(6) 0.6053(6) 0.0379(10) Uani 0.3541(14) 1 d D U P A 2
C42D C 0.368(2) 0.247(2) 0.629(2) 0.0476(18) Uani 0.3541(14) 1 d D U P A 2
N4D N 0.3150(8) 0.2076(7) 0.6405(8) 0.0811(17) Uani 0.3541(14) 1 d D U P A 2
C32D C 0.4670(5) 0.2865(5) 0.5953(4) 0.0338(9) Uani 0.3541(14) 1 d D U P A 2
C31D C 0.4995(5) 0.3131(5) 0.5575(4) 0.0343(9) Uani 0.3541(14) 1 d D U P A 2
H31D H 0.4799 0.3403 0.5383 0.041 Uiso 0.3541(14) 1 calc R U P A 2
C30D C 0.5585(6) 0.3027(5) 0.5459(4) 0.0359(9) Uani 0.3541(14) 1 d D U P A 2
C35D C 0.5872(9) 0.2622(8) 0.5766(6) 0.0385(11) Uani 0.3541(14) 1 d D U P A 2
H35D H 0.6276 0.2531 0.5700 0.046 Uiso 0.3541(14) 1 calc R U P A 2
C34D C 0.5568(14) 0.2360(13) 0.6158(11) 0.0370(12) Uani 0.3541(14) 1 d D U P A
2
C33D C 0.4968(8) 0.2484(7) 0.6242(6) 0.0360(12) Uani 0.3541(14) 1 d D U P A 2
H33D H 0.4757 0.2301 0.6507 0.043 Uiso 0.3541(14) 1 calc R U P A 2
C36D C 0.5814(15) 0.1843(11) 0.6400(9) 0.0464(13) Uani 0.3541(14) 1 d D U P A 2
C37D C 0.5360(19) 0.1133(14) 0.5924(10) 0.061(2) Uani 0.3541(14) 1 d D U P A 2
H37G H 0.5608 0.1152 0.5641 0.091 Uiso 0.3541(14) 1 calc R U P A 2
H37H H 0.4789 0.1015 0.5719 0.091 Uiso 0.3541(14) 1 calc R U P A 2
H37I H 0.5397 0.0785 0.6112 0.091 Uiso 0.3541(14) 1 calc R U P A 2
C38D C 0.5525(12) 0.1777(12) 0.6901(8) 0.067(2) Uani 0.3541(14) 1 d D U P A 2
H38G H 0.4931 0.1544 0.6736 0.100 Uiso 0.3541(14) 1 calc R U P A 2
H38H H 0.5733 0.2233 0.7165 0.100 Uiso 0.3541(14) 1 calc R U P A 2
H38I H 0.5728 0.1511 0.7121 0.100 Uiso 0.3541(14) 1 calc R U P A 2
C39D C 0.674(2) 0.209(3) 0.6650(18) 0.0629(19) Uani 0.3541(14) 1 d D U P A 2
H39G H 0.7019 0.2530 0.6961 0.094 Uiso 0.3541(14) 1 calc R U P A 2
H39H H 0.6928 0.2152 0.6336 0.094 Uiso 0.3541(14) 1 calc R U P A 2
H39I H 0.6856 0.1754 0.6812 0.094 Uiso 0.3541(14) 1 calc R U P A 2
C27D C 0.5827(6) 0.3307(5) 0.5032(4) 0.0481(10) Uani 0.3541(14) 1 d D U P A 2
H27D H 0.5611 0.3600 0.4909 0.058 Uiso 0.3541(14) 1 calc R U P A 2
C28D C 0.6296(7) 0.3234(6) 0.4775(5) 0.0407(10) Uani 0.3541(14) 1 d D U P A 2
C29D C 0.677(2) 0.289(2) 0.4867(15) 0.0561(18) Uani 0.3541(14) 1 d D U P A 2
N3D N 0.7303(15) 0.2758(14) 0.5085(12) 0.100(3) Uani 0.3541(14) 1 d D U P A 2
C19D C 0.6435(6) 0.3540(6) 0.4296(5) 0.0441(11) Uani 0.3541(14) 1 d D U P A 2
C18D C 0.6026(6) 0.3883(5) 0.4054(4) 0.0436(11) Uani 0.3541(14) 1 d D U P A 2
H18D H 0.5634 0.3911 0.4186 0.052 Uiso 0.3541(14) 1 calc R U P A 2
C17D C 0.6162(6) 0.4188(6) 0.3632(5) 0.0440(11) Uani 0.3541(14) 1 d D U P A 2
C22D C 0.6748(10) 0.4142(10) 0.3441(6) 0.0510(16) Uani 0.3541(14) 1 d D U P A 2
H22D H 0.6865 0.4356 0.3157 0.061 Uiso 0.3541(14) 1 calc R U P A 2
C21D C 0.7153(19) 0.3788(19) 0.3666(13) 0.0536(15) Uani 0.3541(14) 1 d D U P A
2
C20D C 0.6989(13) 0.3489(13) 0.4093(10) 0.0515(15) Uani 0.3541(14) 1 d D U P A
2
H20D H 0.7265 0.3245 0.4246 0.062 Uiso 0.3541(14) 1 calc R U P A 2
C23D C 0.7805(11) 0.3762(10) 0.3463(9) 0.0625(13) Uani 0.3541(14) 1 d D U P A 2
C24D C 0.7399(13) 0.3045(10) 0.3045(9) 0.089(3) Uani 0.3541(14) 1 d D U P A 2
H24G H 0.7123 0.2714 0.3221 0.134 Uiso 0.3541(14) 1 calc R U P A 2
H24H H 0.7809 0.2948 0.2970 0.134 Uiso 0.3541(14) 1 calc R U P A 2
H24I H 0.7001 0.3010 0.2674 0.134 Uiso 0.3541(14) 1 calc R U P A 2
C25D C 0.8140(16) 0.4302(12) 0.3168(10) 0.103(4) Uani 0.3541(14) 1 d D U P A 2
H25G H 0.8654 0.4339 0.3170 0.155 Uiso 0.3541(14) 1 calc R U P A 2
H25H H 0.8231 0.4745 0.3385 0.155 Uiso 0.3541(14) 1 calc R U P A 2
H25I H 0.7749 0.4165 0.2762 0.155 Uiso 0.3541(14) 1 calc R U P A 2
C26D C 0.850(2) 0.3855(15) 0.4018(14) 0.080(3) Uani 0.3541(14) 1 d D U P A 2
H26G H 0.8916 0.3803 0.3913 0.121 Uiso 0.3541(14) 1 calc R U P A 2
H26H H 0.8289 0.3509 0.4205 0.121 Uiso 0.3541(14) 1 calc R U P A 2
H26I H 0.8737 0.4312 0.4292 0.121 Uiso 0.3541(14) 1 calc R U P A 2
C14D C 0.5713(5) 0.4554(5) 0.3427(4) 0.0430(9) Uani 0.3541(14) 1 d D U P A 2
H14D H 0.5513 0.4698 0.3689 0.052 Uiso 0.3541(14) 1 calc R U P A 2
C15D C 0.5539(7) 0.4719(6) 0.2934(4) 0.0434(11) Uani 0.3541(14) 1 d D U P A 2
C16D C 0.571(4) 0.458(3) 0.2438(14) 0.0459(16) Uani 0.3541(14) 1 d D U P A 2
N2D N 0.5916(14) 0.4364(12) 0.2090(7) 0.0723(18) Uani 0.3541(14) 1 d D U P A 2
C6D C 0.5079(6) 0.5118(6) 0.2804(5) 0.0373(10) Uani 0.3541(14) 1 d D U P A 2
C5D C 0.4559(6) 0.5120(5) 0.3068(4) 0.0378(10) Uani 0.3541(14) 1 d D U P A 2
H5D H 0.4487 0.4855 0.3330 0.045 Uiso 0.3541(14) 1 calc R U P A 2
C4D C 0.4145(6) 0.5490(6) 0.2965(5) 0.0359(10) Uani 0.3541(14) 1 d D U P A 2
C9D C 0.4276(10) 0.5898(11) 0.2582(8) 0.0371(13) Uani 0.3541(14) 1 d D U P A 2
H9D H 0.4016 0.6176 0.2516 0.044 Uiso 0.3541(14) 1 calc R U P A 2
C8D C 0.4780(19) 0.5890(17) 0.2306(13) 0.0372(12) Uani 0.3541(14) 1 d D U P A 2
C7D C 0.5180(13) 0.5502(10) 0.2422(8) 0.0375(14) Uani 0.3541(14) 1 d D U P A 2
H7D H 0.5530 0.5500 0.2235 0.045 Uiso 0.3541(14) 1 calc R U P A 2
C10D C 0.4867(14) 0.6290(12) 0.1855(10) 0.0454(8) Uani 0.3541(14) 1 d D U P A 2
C11D C 0.434(2) 0.6651(18) 0.1672(15) 0.070(3) Uani 0.3541(14) 1 d D U P A 2
H11G H 0.4407 0.6959 0.2023 0.105 Uiso 0.3541(14) 1 calc R U P A 2
H11H H 0.3768 0.6307 0.1461 0.105 Uiso 0.3541(14) 1 calc R U P A 2
H11I H 0.4510 0.6915 0.1417 0.105 Uiso 0.3541(14) 1 calc R U P A 2
C12D C 0.5774(18) 0.684(2) 0.2133(17) 0.059(3) Uani 0.3541(14) 1 d D U P A 2
H12G H 0.6114 0.6614 0.2248 0.088 Uiso 0.3541(14) 1 calc R U P A 2
H12H H 0.5878 0.7175 0.2480 0.088 Uiso 0.3541(14) 1 calc R U P A 2
H12I H 0.5902 0.7064 0.1846 0.088 Uiso 0.3541(14) 1 calc R U P A 2
C13D C 0.4676(18) 0.5738(18) 0.1301(13) 0.059(2) Uani 0.3541(14) 1 d D U P A 2
H13G H 0.4112 0.5380 0.1153 0.088 Uiso 0.3541(14) 1 calc R U P A 2
H13H H 0.5040 0.5535 0.1406 0.088 Uiso 0.3541(14) 1 calc R U P A 2
H13I H 0.4756 0.5952 0.0997 0.088 Uiso 0.3541(14) 1 calc R U P A 2
C1B C -0.0086(3) 0.2093(2) -0.0229(2) 0.0336(8) Uani 0.5662(12) 1 d D U P B 1
H1B H 0.0062 0.1756 -0.0125 0.040 Uiso 0.5662(12) 1 calc R U P B 1
C2B C 0.0506(3) 0.2623(3) -0.0280(2) 0.0308(9) Uani 0.5662(12) 1 d D U P B 1
C3B C 0.0421(5) 0.3205(4) -0.0405(5) 0.0290(13) Uani 0.5662(12) 1 d D U P B 1
N1B N 0.0268(6) 0.3621(6) -0.0555(10) 0.055(2) Uani 0.5662(12) 1 d D U P B 1
C4B C 0.1319(3) 0.2692(3) -0.0193(3) 0.0304(11) Uani 0.5662(12) 1 d D U P B 1
C5B C 0.1566(3) 0.2252(3) 0.0051(3) 0.0311(10) Uani 0.5662(12) 1 d D U P B 1
H5B H 0.1222 0.1930 0.0181 0.037 Uiso 0.5662(12) 1 calc R U P B 1
C6B C 0.2297(4) 0.2272(3) 0.0110(3) 0.0332(11) Uani 0.5662(12) 1 d D U P B 1
C7B C 0.2787(4) 0.2755(6) -0.0101(6) 0.0325(15) Uani 0.5662(12) 1 d D U P B 1
H7B H 0.3281 0.2765 -0.0084 0.039 Uiso 0.5662(12) 1 calc R U P B 1
C8B C 0.2564(10) 0.3208(12) -0.0332(14) 0.0315(11) Uani 0.5662(12) 1 d D U P B
1
C9B C 0.1826(7) 0.3169(5) -0.0371(7) 0.0316(15) Uani 0.5662(12) 1 d D U P B 1
H9B H 0.1667 0.3479 -0.0525 0.038 Uiso 0.5662(12) 1 calc R U P B 1
C10B C 0.3110(8) 0.3749(7) -0.0536(6) 0.0429(8) Uani 0.5662(12) 1 d D U P B 1
C11B C 0.2648(6) 0.4105(5) -0.0848(5) 0.084(2) Uani 0.5662(12) 1 d D U P B 1
H11D H 0.2556 0.4374 -0.0564 0.127 Uiso 0.5662(12) 1 calc R U P B 1
H11E H 0.2126 0.3759 -0.1159 0.127 Uiso 0.5662(12) 1 calc R U P B 1
H11F H 0.2970 0.4407 -0.1020 0.127 Uiso 0.5662(12) 1 calc R U P B 1
C12B C 0.3858(7) 0.4272(6) -0.0001(6) 0.098(3) Uani 0.5662(12) 1 d D U P B 1
H12D H 0.3696 0.4422 0.0301 0.147 Uiso 0.5662(12) 1 calc R U P B 1
H12E H 0.4158 0.4667 -0.0111 0.147 Uiso 0.5662(12) 1 calc R U P B 1
H12F H 0.4205 0.4067 0.0154 0.147 Uiso 0.5662(12) 1 calc R U P B 1
C13B C 0.3336(7) 0.3438(5) -0.0990(5) 0.085(2) Uani 0.5662(12) 1 d D U P B 1
H13D H 0.3730 0.3805 -0.1072 0.128 Uiso 0.5662(12) 1 calc R U P B 1
H13E H 0.2849 0.3155 -0.1353 0.128 Uiso 0.5662(12) 1 calc R U P B 1
H13F H 0.3574 0.3155 -0.0836 0.128 Uiso 0.5662(12) 1 calc R U P B 1
C14B C 0.2503(3) 0.1796(3) 0.0375(2) 0.0379(9) Uani 0.5662(12) 1 d D U P B 1
H14B H 0.2051 0.1406 0.0360 0.046 Uiso 0.5662(12) 1 calc R U P B 1
C15B C 0.3225(3) 0.1813(3) 0.0640(3) 0.0355(10) Uani 0.5662(12) 1 d D U P B 1
C16B C 0.3989(4) 0.2387(6) 0.0770(4) 0.0330(14) Uani 0.5662(12) 1 d D U P B 1
N2B N 0.4575(5) 0.2808(7) 0.0757(6) 0.0632(19) Uani 0.5662(12) 1 d D U P B 1
C17B C 0.3328(4) 0.1278(3) 0.0906(3) 0.0363(11) Uani 0.5662(12) 1 d D U P B 1
C18B C 0.2688(4) 0.0778(3) 0.0981(3) 0.0350(10) Uani 0.5662(12) 1 d D U P B 1
H18B H 0.2179 0.0777 0.0858 0.042 Uiso 0.5662(12) 1 calc R U P B 1
C19B C 0.2779(4) 0.0285(3) 0.1229(3) 0.0360(11) Uani 0.5662(12) 1 d D U P B 1
C20B C 0.3545(6) 0.0282(8) 0.1390(7) 0.0377(17) Uani 0.5662(12) 1 d D U P B 1
H20B H 0.3610 -0.0068 0.1539 0.045 Uiso 0.5662(12) 1 calc R U P B 1
C21B C 0.4187(8) 0.0778(11) 0.1331(12) 0.0389(13) Uani 0.5662(12) 1 d D U P B 1
C22B C 0.4064(4) 0.1277(4) 0.1096(5) 0.0390(16) Uani 0.5662(12) 1 d D U P B 1
H22B H 0.4509 0.1631 0.1067 0.047 Uiso 0.5662(12) 1 calc R U P B 1
C23B C 0.5028(7) 0.0803(8) 0.1544(7) 0.0506(11) Uani 0.5662(12) 1 d D U P B 1
C24B C 0.5068(10) 0.0240(7) 0.1822(6) 0.079(3) Uani 0.5662(12) 1 d D U P B 1
H24D H 0.4667 -0.0210 0.1537 0.119 Uiso 0.5662(12) 1 calc R U P B 1
H24E H 0.4951 0.0291 0.2171 0.119 Uiso 0.5662(12) 1 calc R U P B 1
H24F H 0.5612 0.0279 0.1935 0.119 Uiso 0.5662(12) 1 calc R U P B 1
C25B C 0.5605(13) 0.1485(8) 0.2016(7) 0.082(4) Uani 0.5662(12) 1 d D U P B 1
H25D H 0.6157 0.1540 0.2155 0.122 Uiso 0.5662(12) 1 calc R U P B 1
H25E H 0.5442 0.1499 0.2345 0.122 Uiso 0.5662(12) 1 calc R U P B 1
H25F H 0.5589 0.1855 0.1855 0.122 Uiso 0.5662(12) 1 calc R U P B 1
C26B C 0.5285(12) 0.0768(7) 0.1041(8) 0.091(3) Uani 0.5662(12) 1 d D U P B 1
H26D H 0.5240 0.1116 0.0856 0.136 Uiso 0.5662(12) 1 calc R U P B 1
H26E H 0.4934 0.0314 0.0751 0.136 Uiso 0.5662(12) 1 calc R U P B 1
H26F H 0.5849 0.0851 0.1189 0.136 Uiso 0.5662(12) 1 calc R U P B 1
C27B C 0.2083(3) -0.0189(3) 0.1300(2) 0.0367(9) Uani 0.5662(12) 1 d D U P B 1
H27B H 0.1581 -0.0225 0.1054 0.044 Uiso 0.5662(12) 1 calc R U P B 1
C28B C 0.2019(3) -0.0590(3) 0.1655(3) 0.0320(10) Uani 0.5662(12) 1 d D U P B 1
C29B C 0.2662(7) -0.0633(14) 0.2076(10) 0.0307(16) Uani 0.5662(12) 1 d D U P B
1
N3B N 0.3260(4) -0.0619(7) 0.2397(5) 0.0485(18) Uani 0.5662(12) 1 d D U P B 1
C30B C 0.1238(3) -0.1032(3) 0.1684(2) 0.0295(9) Uani 0.5662(12) 1 d D U P B 1
C31B C 0.0571(3) -0.0925(3) 0.1461(2) 0.0283(9) Uani 0.5662(12) 1 d D U P B 1
H31B H 0.0612 -0.0574 0.1280 0.034 Uiso 0.5662(12) 1 calc R U P B 1
C32B C -0.0152(3) -0.1317(3) 0.1497(2) 0.0315(10) Uani 0.5662(12) 1 d D U P B 1
C33B C -0.0213(5) -0.1866(5) 0.1744(4) 0.0321(14) Uani 0.5662(12) 1 d D U P B 1
H33B H -0.0713 -0.2155 0.1754 0.038 Uiso 0.5662(12) 1 calc R U P B 1
C34B C 0.0451(9) -0.1979(9) 0.1969(10) 0.0336(13) Uani 0.5662(12) 1 d D U P B 1
C35B C 0.1166(5) -0.1556(6) 0.1934(5) 0.0359(14) Uani 0.5662(12) 1 d D U P B 1
H35B H 0.1624 -0.1628 0.2088 0.043 Uiso 0.5662(12) 1 calc R U P B 1
C36B C 0.0405(11) -0.2524(8) 0.2292(8) 0.0422(8) Uani 0.5662(12) 1 d D U P B 1
C37B C 0.0575(6) -0.2219(8) 0.2932(6) 0.056(2) Uani 0.5662(12) 1 d D U P B 1
H37D H 0.1084 -0.1789 0.3110 0.084 Uiso 0.5662(12) 1 calc R U P B 1
H37E H 0.0619 -0.2542 0.3150 0.084 Uiso 0.5662(12) 1 calc R U P B 1
H37F H 0.0130 -0.2131 0.2944 0.084 Uiso 0.5662(12) 1 calc R U P B 1
C38B C -0.0419(14) -0.3173(13) 0.2012(10) 0.060(3) Uani 0.5662(12) 1 d D U P B
1
H38D H -0.0842 -0.3057 0.2033 0.089 Uiso 0.5662(12) 1 calc R U P B 1
H38E H -0.0401 -0.3506 0.2224 0.089 Uiso 0.5662(12) 1 calc R U P B 1
H38F H -0.0541 -0.3370 0.1600 0.089 Uiso 0.5662(12) 1 calc R U P B 1
C39B C 0.1045(13) -0.2733(13) 0.2264(8) 0.060(3) Uani 0.5662(12) 1 d D U P B 1
H39D H 0.1002 -0.2831 0.1860 0.090 Uiso 0.5662(12) 1 calc R U P B 1
H39E H 0.0957 -0.3143 0.2390 0.090 Uiso 0.5662(12) 1 calc R U P B 1
H39F H 0.1586 -0.2360 0.2523 0.090 Uiso 0.5662(12) 1 calc R U P B 1
C40B C -0.0803(3) -0.1142(3) 0.1265(2) 0.0345(8) Uani 0.5662(12) 1 d D U P B 1
H40B H -0.0767 -0.0920 0.0972 0.041 Uiso 0.5662(12) 1 calc R U P B 1
C41B C -0.1442(4) -0.1239(3) 0.1392(3) 0.0352(10) Uani 0.5662(12) 1 d D U P B 1
C42B C -0.1647(11) -0.1546(10) 0.1810(8) 0.045(2) Uani 0.5662(12) 1 d D U P B 1
N4B N -0.2003(6) -0.1893(9) 0.2040(5) 0.088(3) Uani 0.5662(12) 1 d D U P B 1
C43B C -0.2041(3) -0.1007(3) 0.1113(3) 0.0343(10) Uani 0.5662(12) 1 d D U P B 1
C44B C -0.1837(3) -0.0482(3) 0.0861(2) 0.0335(10) Uani 0.5662(12) 1 d D U P B 1
H44B H -0.1306 -0.0267 0.0873 0.040 Uiso 0.5662(12) 1 calc R U P B 1
C45B C -0.2397(4) -0.0260(3) 0.0589(3) 0.0354(10) Uani 0.5662(12) 1 d D U P B 1
C46B C -0.3191(5) -0.0603(4) 0.0570(5) 0.0409(14) Uani 0.5662(12) 1 d D U P B 1
H46B H -0.3587 -0.0474 0.0380 0.049 Uiso 0.5662(12) 1 calc R U P B 1
C47B C -0.3396(7) -0.1121(8) 0.0823(9) 0.0416(14) Uani 0.5662(12) 1 d D U P B 1
C48B C -0.2808(6) -0.1308(6) 0.1097(7) 0.0428(15) Uani 0.5662(12) 1 d D U P B 1
H48B H -0.2945 -0.1657 0.1278 0.051 Uiso 0.5662(12) 1 calc R U P B 1
C49B C -0.4218(6) -0.1441(6) 0.0875(6) 0.0545(15) Uani 0.5662(12) 1 d D U P B 1
C50B C -0.4521(10) -0.2225(6) 0.0689(5) 0.068(3) Uani 0.5662(12) 1 d D U P B 1
H50D H -0.4506 -0.2367 0.0309 0.101 Uiso 0.5662(12) 1 calc R U P B 1
H50E H -0.5078 -0.2465 0.0656 0.101 Uiso 0.5662(12) 1 calc R U P B 1
H50F H -0.4170 -0.2337 0.0985 0.101 Uiso 0.5662(12) 1 calc R U P B 1
C51B C -0.4099(5) -0.1202(5) 0.1526(5) 0.088(2) Uani 0.5662(12) 1 d D U P B 1
H51D H -0.3734 -0.1343 0.1775 0.133 Uiso 0.5662(12) 1 calc R U P B 1
H51E H -0.4625 -0.1410 0.1552 0.133 Uiso 0.5662(12) 1 calc R U P B 1
H51F H -0.3863 -0.0703 0.1659 0.133 Uiso 0.5662(12) 1 calc R U P B 1
C52B C -0.4875(5) -0.1300(6) 0.0485(5) 0.086(2) Uani 0.5662(12) 1 d D U P B 1
H52D H -0.4708 -0.0810 0.0609 0.130 Uiso 0.5662(12) 1 calc R U P B 1
H52E H -0.5385 -0.1558 0.0520 0.130 Uiso 0.5662(12) 1 calc R U P B 1
H52F H -0.4952 -0.1441 0.0075 0.130 Uiso 0.5662(12) 1 calc R U P B 1
C53B C -0.2110(3) 0.0289(2) 0.0337(2) 0.0362(9) Uani 0.5662(12) 1 d D U P B 1
H53B H -0.1615 0.0378 0.0302 0.043 Uiso 0.5662(12) 1 calc R U P B 1
C54B C -0.2430(4) 0.0694(3) 0.0143(3) 0.0367(10) Uani 0.5662(12) 1 d D U P B 1
C55B C -0.3089(4) 0.0735(4) 0.0261(4) 0.0347(13) Uani 0.5662(12) 1 d D U P B 1
N5B N -0.3778(5) 0.0604(4) 0.0161(7) 0.071(2) Uani 0.5662(12) 1 d D U P B 1
C56B C -0.2056(3) 0.1235(3) -0.0111(3) 0.0317(11) Uani 0.5662(12) 1 d D U P B 1
C57B C -0.1268(3) 0.1437(3) -0.0066(2) 0.0320(10) Uani 0.5662(12) 1 d D U P B 1
H57B H -0.0969 0.1230 0.0131 0.038 Uiso 0.5662(12) 1 calc R U P B 1
C58B C -0.0911(3) 0.1937(3) -0.0305(3) 0.0309(10) Uani 0.5662(12) 1 d D U P B 1
C59B C -0.1382(4) 0.2236(4) -0.0600(5) 0.0304(13) Uani 0.5662(12) 1 d D U P B 1
H59B H -0.1151 0.2577 -0.0768 0.036 Uiso 0.5662(12) 1 calc R U P B 1
C60B C -0.2161(7) 0.2042(9) -0.0646(10) 0.0308(13) Uani 0.5662(12) 1 d D U P B
1
C61B C -0.2481(6) 0.1544(7) -0.0388(7) 0.0331(14) Uani 0.5662(12) 1 d D U P B 1
H61B H -0.3011 0.1414 -0.0406 0.040 Uiso 0.5662(12) 1 calc R U P B 1
C62B C -0.2655(10) 0.2400(10) -0.0912(9) 0.0381(12) Uani 0.5662(12) 1 d D U P B
1
C63B C -0.3466(18) 0.1851(13) -0.1407(13) 0.050(3) Uani 0.5662(12) 1 d D U P B
1
H63D H -0.3361 0.1638 -0.1718 0.075 Uiso 0.5662(12) 1 calc R U P B 1
H63E H -0.3799 0.2065 -0.1569 0.075 Uiso 0.5662(12) 1 calc R U P B 1
H63F H -0.3753 0.1503 -0.1250 0.075 Uiso 0.5662(12) 1 calc R U P B 1
C64B C -0.2848(19) 0.2734(15) -0.0438(13) 0.052(2) Uani 0.5662(12) 1 d D U P B
1
H64D H -0.3091 0.2395 -0.0256 0.078 Uiso 0.5662(12) 1 calc R U P B 1
H64E H -0.3228 0.2900 -0.0620 0.078 Uiso 0.5662(12) 1 calc R U P B 1
H64F H -0.2346 0.3118 -0.0138 0.078 Uiso 0.5662(12) 1 calc R U P B 1
C65B C -0.2256(15) 0.2959(8) -0.1172(8) 0.057(3) Uani 0.5662(12) 1 d D U P B 1
H65D H -0.1747 0.3326 -0.0863 0.085 Uiso 0.5662(12) 1 calc R U P B 1
H65E H -0.2624 0.3145 -0.1333 0.085 Uiso 0.5662(12) 1 calc R U P B 1
H65F H -0.2144 0.2761 -0.1486 0.085 Uiso 0.5662(12) 1 calc R U P B 1
C1E C 0.0628(4) 0.2280(3) -0.0182(3) 0.0336(8) Uani 0.4338(12) 1 d D U P B 2
H1E H 0.0416 0.1869 -0.0085 0.040 Uiso 0.4338(12) 1 calc R U P B 2
C2E C 0.0112(4) 0.2542(3) -0.0331(3) 0.0308(9) Uani 0.4338(12) 1 d D U P B 2
C3E C 0.0267(8) 0.3140(5) -0.0515(7) 0.0290(13) Uani 0.4338(12) 1 d D U P B 2
N1E N 0.0502(9) 0.3692(8) -0.0558(14) 0.055(2) Uani 0.4338(12) 1 d D U P B 2
C58E C -0.0729(4) 0.2215(4) -0.0347(4) 0.0309(10) Uani 0.4338(12) 1 d D U P B 2
C57E C -0.0968(4) 0.1679(4) -0.0112(4) 0.0320(10) Uani 0.4338(12) 1 d D U P B 2
H57E H -0.0588 0.1530 0.0071 0.038 Uiso 0.4338(12) 1 calc R U P B 2
C56E C -0.1745(5) 0.1357(4) -0.0139(4) 0.0317(11) Uani 0.4338(12) 1 d D U P B 2
C61E C -0.2296(8) 0.1601(10) -0.0420(9) 0.0331(14) Uani 0.4338(12) 1 d D U P B
2
H61E H -0.2838 0.1387 -0.0452 0.040 Uiso 0.4338(12) 1 calc R U P B 2
C60E C -0.2053(10) 0.2144(13) -0.0646(14) 0.0308(13) Uani 0.4338(12) 1 d D U P
B 2
C59E C -0.1262(6) 0.2445(6) -0.0604(7) 0.0304(13) Uani 0.4338(12) 1 d D U P B 2
H59E H -0.1088 0.2818 -0.0756 0.036 Uiso 0.4338(12) 1 calc R U P B 2
C62E C -0.2678(13) 0.2368(13) -0.0963(12) 0.0381(12) Uani 0.4338(12) 1 d D U P
B 2
C63E C -0.350(2) 0.1756(18) -0.1371(17) 0.050(3) Uani 0.4338(12) 1 d . U P B 2
H63J H -0.3872 0.1920 -0.1572 0.075 Uiso 0.4338(12) 1 calc R U P B 2
H63K H -0.3724 0.1481 -0.1139 0.075 Uiso 0.4338(12) 1 calc R U P B 2
H63L H -0.3428 0.1476 -0.1662 0.075 Uiso 0.4338(12) 1 calc R U P B 2
C64E C -0.275(3) 0.280(2) -0.0484(17) 0.052(2) Uani 0.4338(12) 1 d . U P B 2
H64J H -0.2206 0.3160 -0.0210 0.078 Uiso 0.4338(12) 1 calc R U P B 2
H64K H -0.3000 0.2509 -0.0271 0.078 Uiso 0.4338(12) 1 calc R U P B 2
H64L H -0.3083 0.3006 -0.0659 0.078 Uiso 0.4338(12) 1 calc R U P B 2
C65E C -0.233(2) 0.2807(12) -0.1315(11) 0.057(3) Uani 0.4338(12) 1 d . U P B 2
H65J H -0.1799 0.3187 -0.1054 0.085 Uiso 0.4338(12) 1 calc R U P B 2
H65K H -0.2698 0.2988 -0.1495 0.085 Uiso 0.4338(12) 1 calc R U P B 2
H65L H -0.2284 0.2530 -0.1622 0.085 Uiso 0.4338(12) 1 calc R U P B 2
C53E C -0.1929(4) 0.0799(3) 0.0116(3) 0.0362(9) Uani 0.4338(12) 1 d D U P B 2
H53E H -0.1556 0.0620 0.0173 0.043 Uiso 0.4338(12) 1 calc R U P B 2
C54E C -0.2522(5) 0.0492(4) 0.0283(4) 0.0367(10) Uani 0.4338(12) 1 d D U P B 2
C55E C -0.3244(5) 0.0574(5) 0.0116(5) 0.0347(13) Uani 0.4338(12) 1 d D U P B 2
N5E N -0.3577(7) 0.0888(5) 0.0249(9) 0.071(2) Uani 0.4338(12) 1 d D U P B 2
C45E C -0.2617(4) -0.0090(4) 0.0541(3) 0.0354(10) Uani 0.4338(12) 1 d D U P B 2
C44E C -0.1999(5) -0.0261(4) 0.0732(3) 0.0335(10) Uani 0.4338(12) 1 d D U P B 2
H44E H -0.1502 0.0003 0.0705 0.040 Uiso 0.4338(12) 1 calc R U P B 2
C43E C -0.2070(5) -0.0802(4) 0.0961(4) 0.0343(10) Uani 0.4338(12) 1 d D U P B 2
C48E C -0.2833(8) -0.1198(9) 0.0986(9) 0.0428(15) Uani 0.4338(12) 1 d D U P B 2
H48E H -0.2908 -0.1571 0.1142 0.051 Uiso 0.4338(12) 1 calc R U P B 2
C47E C -0.3463(9) -0.1037(11) 0.0783(13) 0.0416(14) Uani 0.4338(12) 1 d D U P B
2
C46E C -0.3338(6) -0.0474(6) 0.0572(7) 0.0409(14) Uani 0.4338(12) 1 d D U P B 2
H46E H -0.3762 -0.0355 0.0447 0.049 Uiso 0.4338(12) 1 calc R U P B 2
C49E C -0.4309(9) -0.1476(9) 0.0770(9) 0.0545(15) Uani 0.4338(12) 1 d D U P B 2
C50E C -0.4469(13) -0.2109(8) 0.0918(8) 0.068(3) Uani 0.4338(12) 1 d . U P B 2
H50J H -0.4120 -0.2006 0.1330 0.101 Uiso 0.4338(12) 1 calc R U P B 2
H50K H -0.4356 -0.2398 0.0666 0.101 Uiso 0.4338(12) 1 calc R U P B 2
H50L H -0.5039 -0.2349 0.0857 0.101 Uiso 0.4338(12) 1 calc R U P B 2
C51E C -0.4350(7) -0.0946(7) 0.1197(7) 0.088(2) Uani 0.4338(12) 1 d . U P B 2
H51J H -0.4880 -0.1146 0.1217 0.133 Uiso 0.4338(12) 1 calc R U P B 2
H51K H -0.4275 -0.0545 0.1059 0.133 Uiso 0.4338(12) 1 calc R U P B 2
H51L H -0.3922 -0.0808 0.1588 0.133 Uiso 0.4338(12) 1 calc R U P B 2
C52E C -0.4961(7) -0.1654(8) 0.0143(7) 0.086(2) Uani 0.4338(12) 1 d . U P B 2
H52J H -0.5497 -0.1971 0.0114 0.130 Uiso 0.4338(12) 1 calc R U P B 2
H52K H -0.4833 -0.1869 -0.0151 0.130 Uiso 0.4338(12) 1 calc R U P B 2
H52L H -0.4965 -0.1235 0.0073 0.130 Uiso 0.4338(12) 1 calc R U P B 2
C40E C -0.1385(4) -0.0946(3) 0.1128(3) 0.0345(8) Uani 0.4338(12) 1 d D U P B 2
H40E H -0.1010 -0.0748 0.0962 0.041 Uiso 0.4338(12) 1 calc R U P B 2
C41E C -0.1190(5) -0.1309(5) 0.1475(4) 0.0352(10) Uani 0.4338(12) 1 d D U P B 2
C42E C -0.1615(15) -0.1662(14) 0.1786(11) 0.045(2) Uani 0.4338(12) 1 d D U P B
2
N4E N -0.1659(8) -0.1764(12) 0.2225(7) 0.088(3) Uani 0.4338(12) 1 d D U P B 2
C32E C -0.0446(4) -0.1400(4) 0.1598(3) 0.0315(10) Uani 0.4338(12) 1 d D U P B 2
C31E C 0.0166(4) -0.1001(4) 0.1443(3) 0.0283(9) Uani 0.4338(12) 1 d D U P B 2
H31E H 0.0101 -0.0676 0.1254 0.034 Uiso 0.4338(12) 1 calc R U P B 2
C30E C 0.0863(5) -0.1063(4) 0.1555(3) 0.0295(9) Uani 0.4338(12) 1 d D U P B 2
C35E C 0.0943(7) -0.1563(8) 0.1833(7) 0.0359(14) Uani 0.4338(12) 1 d D U P B 2
H35E H 0.1422 -0.1610 0.1921 0.043 Uiso 0.4338(12) 1 calc R U P B 2
C34E C 0.0328(12) -0.1978(13) 0.1975(13) 0.0336(13) Uani 0.4338(12) 1 d D U P B
2
C33E C -0.0355(7) -0.1880(6) 0.1868(6) 0.0321(14) Uani 0.4338(12) 1 d D U P B 2
H33E H -0.0765 -0.2147 0.1982 0.038 Uiso 0.4338(12) 1 calc R U P B 2
C36E C 0.0442(15) -0.2500(11) 0.2289(11) 0.0422(8) Uani 0.4338(12) 1 d D U P B
2
C37E C 0.0864(9) -0.2132(11) 0.2955(8) 0.056(2) Uani 0.4338(12) 1 d . U P B 2
H37J H 0.0527 -0.1965 0.3073 0.084 Uiso 0.4338(12) 1 calc R U P B 2
H37K H 0.1393 -0.1745 0.3049 0.084 Uiso 0.4338(12) 1 calc R U P B 2
H37L H 0.0940 -0.2452 0.3167 0.084 Uiso 0.4338(12) 1 calc R U P B 2
C38E C -0.0383(18) -0.3079(17) 0.2132(15) 0.060(3) Uani 0.4338(12) 1 d . U P B
2
H38J H -0.0716 -0.2900 0.2243 0.089 Uiso 0.4338(12) 1 calc R U P B 2
H38K H -0.0331 -0.3407 0.2342 0.089 Uiso 0.4338(12) 1 calc R U P B 2
H38L H -0.0642 -0.3308 0.1708 0.089 Uiso 0.4338(12) 1 calc R U P B 2
C39E C 0.0946(18) -0.2816(18) 0.2118(12) 0.060(3) Uani 0.4338(12) 1 d . U P B 2
H39J H 0.0992 -0.3135 0.2340 0.090 Uiso 0.4338(12) 1 calc R U P B 2
H39K H 0.1488 -0.2451 0.2208 0.090 Uiso 0.4338(12) 1 calc R U P B 2
H39L H 0.0674 -0.3062 0.1697 0.090 Uiso 0.4338(12) 1 calc R U P B 2
C27E C 0.1466(4) -0.0605(3) 0.1392(3) 0.0367(9) Uani 0.4338(12) 1 d D U P B 2
H27E H 0.1258 -0.0430 0.1093 0.044 Uiso 0.4338(12) 1 calc R U P B 2
C28E C 0.2267(4) -0.0384(4) 0.1587(4) 0.0320(10) Uani 0.4338(12) 1 d D U P B 2
C29E C 0.2755(11) -0.0560(19) 0.2026(14) 0.0307(16) Uani 0.4338(12) 1 d D U P B
2
N3E N 0.3024(7) -0.0737(10) 0.2431(7) 0.0485(18) Uani 0.4338(12) 1 d D U P B 2
C19E C 0.2805(5) 0.0122(4) 0.1387(4) 0.0360(11) Uani 0.4338(12) 1 d D U P B 2
C18E C 0.2544(5) 0.0515(4) 0.1080(3) 0.0350(10) Uani 0.4338(12) 1 d D U P B 2
H18E H 0.2009 0.0449 0.0991 0.042 Uiso 0.4338(12) 1 calc R U P B 2
C17E C 0.3042(5) 0.0998(4) 0.0899(4) 0.0363(11) Uani 0.4338(12) 1 d D U P B 2
C22E C 0.3830(5) 0.1067(6) 0.1008(7) 0.0390(16) Uani 0.4338(12) 1 d D U P B 2
H22E H 0.4167 0.1368 0.0861 0.047 Uiso 0.4338(12) 1 calc R U P B 2
C21E C 0.4102(10) 0.0686(15) 0.1333(16) 0.0389(13) Uani 0.4338(12) 1 d D U P B
2
C20E C 0.3583(8) 0.0223(11) 0.1516(10) 0.0377(17) Uani 0.4338(12) 1 d D U P B 2
H20E H 0.3770 -0.0033 0.1738 0.045 Uiso 0.4338(12) 1 calc R U P B 2
C23E C 0.4995(9) 0.0837(11) 0.1514(10) 0.0506(11) Uani 0.4338(12) 1 d D U P B 2
C24E C 0.5011(14) 0.0164(10) 0.1558(8) 0.079(3) Uani 0.4338(12) 1 d . U P B 2
H24J H 0.5570 0.0237 0.1683 0.119 Uiso 0.4338(12) 1 calc R U P B 2
H24K H 0.4674 -0.0184 0.1173 0.119 Uiso 0.4338(12) 1 calc R U P B 2
H24L H 0.4799 0.0010 0.1844 0.119 Uiso 0.4338(12) 1 calc R U P B 2
C25E C 0.5488(18) 0.1347(12) 0.2122(10) 0.082(4) Uani 0.4338(12) 1 d . U P B 2
H25J H 0.5262 0.1164 0.2393 0.122 Uiso 0.4338(12) 1 calc R U P B 2
H25K H 0.5470 0.1777 0.2111 0.122 Uiso 0.4338(12) 1 calc R U P B 2
H25L H 0.6051 0.1431 0.2254 0.122 Uiso 0.4338(12) 1 calc R U P B 2
C26E C 0.5355(17) 0.1049(11) 0.1075(11) 0.091(3) Uani 0.4338(12) 1 d . U P B 2
H26J H 0.5856 0.1012 0.1170 0.136 Uiso 0.4338(12) 1 calc R U P B 2
H26K H 0.5474 0.1523 0.1096 0.136 Uiso 0.4338(12) 1 calc R U P B 2
H26L H 0.4965 0.0749 0.0678 0.136 Uiso 0.4338(12) 1 calc R U P B 2
C14E C 0.2711(4) 0.1400(3) 0.0596(3) 0.0379(9) Uani 0.4338(12) 1 d D U P B 2
H14E H 0.2136 0.1204 0.0444 0.046 Uiso 0.4338(12) 1 calc R U P B 2
C15E C 0.3078(4) 0.1994(4) 0.0497(4) 0.0355(10) Uani 0.4338(12) 1 d D U P B 2
C16E C 0.3915(5) 0.2351(8) 0.0619(5) 0.0330(14) Uani 0.4338(12) 1 d D U P B 2
N2E N 0.4630(7) 0.2707(10) 0.0896(9) 0.0632(19) Uani 0.4338(12) 1 d D U P B 2
C6E C 0.2640(4) 0.2343(4) 0.0186(4) 0.0332(11) Uani 0.4338(12) 1 d D U P B 2
C5E C 0.1857(5) 0.2177(4) 0.0130(3) 0.0311(10) Uani 0.4338(12) 1 d D U P B 2
H5E H 0.1596 0.1829 0.0281 0.037 Uiso 0.4338(12) 1 calc R U P B 2
C4E C 0.1444(5) 0.2507(4) -0.0143(4) 0.0304(11) Uani 0.4338(12) 1 d D U P B 2
C9E C 0.1863(9) 0.3018(8) -0.0373(10) 0.0316(15) Uani 0.4338(12) 1 d D U P B 2
H9E H 0.1599 0.3248 -0.0570 0.038 Uiso 0.4338(12) 1 calc R U P B 2
C8E C 0.2645(13) 0.3183(16) -0.0313(18) 0.0315(11) Uani 0.4338(12) 1 d D U P B
2
C7E C 0.3027(7) 0.2836(8) -0.0030(8) 0.0325(15) Uani 0.4338(12) 1 d D U P B 2
H7E H 0.3563 0.2945 0.0011 0.039 Uiso 0.4338(12) 1 calc R U P B 2
C10E C 0.3136(11) 0.3765(9) -0.0514(9) 0.0429(8) Uani 0.4338(12) 1 d D U P B 2
C11E C 0.2660(8) 0.3765(7) -0.1113(6) 0.084(2) Uani 0.4338(12) 1 d . U P B 2
H11J H 0.2185 0.3811 -0.1113 0.127 Uiso 0.4338(12) 1 calc R U P B 2
H11K H 0.2482 0.3335 -0.1404 0.127 Uiso 0.4338(12) 1 calc R U P B 2
H11L H 0.3003 0.4150 -0.1212 0.127 Uiso 0.4338(12) 1 calc R U P B 2
C12E C 0.3555(10) 0.4429(8) -0.0024(8) 0.098(3) Uani 0.4338(12) 1 d . U P B 2
H12J H 0.4002 0.4769 -0.0086 0.147 Uiso 0.4338(12) 1 calc R U P B 2
H12K H 0.3771 0.4353 0.0353 0.147 Uiso 0.4338(12) 1 calc R U P B 2
H12L H 0.3166 0.4597 -0.0023 0.147 Uiso 0.4338(12) 1 calc R U P B 2
C13E C 0.3857(9) 0.3651(7) -0.0551(7) 0.085(2) Uani 0.4338(12) 1 d . U P B 2
H13J H 0.3643 0.3197 -0.0822 0.128 Uiso 0.4338(12) 1 calc R U P B 2
H13K H 0.4208 0.3684 -0.0161 0.128 Uiso 0.4338(12) 1 calc R U P B 2
H13L H 0.4172 0.4001 -0.0695 0.128 Uiso 0.4338(12) 1 calc R U P B 2
N6 N -0.0797(3) 0.0555(3) 0.3077(2) 0.1088(14) Uani 0.5 1 d D U P C 1
C66 C -0.1077(10) 0.0994(8) 0.2699(5) 0.122(3) Uani 0.5 1 d D U P C 1
H66A H -0.1444 0.1093 0.2845 0.147 Uiso 0.5 1 calc R U P C 1
H66B H -0.0585 0.1438 0.2820 0.147 Uiso 0.5 1 calc R U P C 1
C67 C -0.1461(10) 0.0810(9) 0.2077(5) 0.134(4) Uani 0.5 1 d D U P C 1
H67A H -0.1941 0.0354 0.1935 0.160 Uiso 0.5 1 calc R U P C 1
H67B H -0.1081 0.0764 0.1914 0.160 Uiso 0.5 1 calc R U P C 1
C68 C -0.1735(16) 0.1304(15) 0.1825(10) 0.142(4) Uani 0.5 1 d D U P C 1
H68A H -0.1242 0.1732 0.1910 0.170 Uiso 0.5 1 calc R U P C 1
H68B H -0.2013 0.1101 0.1393 0.170 Uiso 0.5 1 calc R U P C 1
C69 C -0.226(2) 0.149(2) 0.2020(11) 0.181(6) Uani 0.5 1 d D U P C 1
H69A H -0.2384 0.1802 0.1821 0.217 Uiso 0.5 1 calc R U P C 1
H69B H -0.2770 0.1073 0.1924 0.217 Uiso 0.5 1 calc R U P C 1
H69C H -0.1995 0.1708 0.2445 0.217 Uiso 0.5 1 calc R U P C 1
C70 C -0.0246(8) 0.0402(8) 0.2849(6) 0.123(3) Uani 0.5 1 d D U P C 1
H70A H 0.0181 0.0828 0.2849 0.148 Uiso 0.5 1 calc R U P C 1
H70B H -0.0558 0.0087 0.2444 0.148 Uiso 0.5 1 calc R U P C 1
C71 C 0.0133(18) 0.0071(18) 0.3260(13) 0.147(4) Uani 0.5 1 d D U P C 1
H71A H -0.0280 -0.0372 0.3249 0.177 Uiso 0.5 1 calc R U P C 1
H71B H 0.0447 0.0376 0.3669 0.177 Uiso 0.5 1 calc R U P C 1
C72 C 0.0725(10) -0.0032(9) 0.2960(7) 0.143(4) Uani 0.5 1 d D U P C 1
H72A H 0.0408 -0.0345 0.2553 0.171 Uiso 0.5 1 calc R U P C 1
H72B H 0.1125 0.0411 0.2959 0.171 Uiso 0.5 1 calc R U P C 1
C73 C 0.1128(17) -0.0338(19) 0.3362(13) 0.140(5) Uani 0.5 1 d D U P C 1
H73A H 0.1505 -0.0426 0.3229 0.168 Uiso 0.5 1 calc R U P C 1
H73B H 0.1426 -0.0020 0.3762 0.168 Uiso 0.5 1 calc R U P C 1
H73C H 0.0715 -0.0769 0.3360 0.168 Uiso 0.5 1 calc R U P C 1
C74 C -0.0409(8) 0.1022(6) 0.3679(5) 0.111(3) Uani 0.5 1 d D U P C 1
H74A H -0.0839 0.1071 0.3773 0.134 Uiso 0.5 1 calc R U P C 1
H74B H -0.0196 0.0794 0.3947 0.134 Uiso 0.5 1 calc R U P C 1
C75 C 0.0247(13) 0.1709(9) 0.3824(6) 0.183(6) Uani 0.5 1 d D U P C 1
H75A H 0.0048 0.2031 0.3697 0.220 Uiso 0.5 1 calc R U P C 1
H75B H 0.0654 0.1714 0.3672 0.220 Uiso 0.5 1 calc R U P C 1
C76 C 0.0580(12) 0.1844(8) 0.4552(6) 0.164(5) Uani 0.5 1 d D U P C 1
H76A H 0.0133 0.1736 0.4683 0.196 Uiso 0.5 1 calc R U P C 1
H76B H 0.0863 0.1576 0.4680 0.196 Uiso 0.5 1 calc R U P C 1
C77 C 0.1142(13) 0.2581(8) 0.4761(7) 0.159(5) Uani 0.5 1 d D U P C 1
H77A H 0.1389 0.2736 0.5191 0.190 Uiso 0.5 1 calc R U P C 1
H77B H 0.1567 0.2670 0.4615 0.190 Uiso 0.5 1 calc R U P C 1
H77C H 0.0844 0.2828 0.4618 0.190 Uiso 0.5 1 calc R U P C 1
C78 C -0.1556(7) -0.0124(6) 0.2906(7) 0.122(3) Uani 0.5 1 d D U P C 1
H78A H -0.1694 -0.0388 0.2504 0.147 Uiso 0.5 1 calc R U P C 1
H78B H -0.1416 -0.0384 0.3172 0.147 Uiso 0.5 1 calc R U P C 1
C79 C -0.2309(10) -0.0102(8) 0.2916(12) 0.165(5) Uani 0.5 1 d D U P C 1
H79A H -0.2542 0.0069 0.2600 0.198 Uiso 0.5 1 calc R U P C 1
H79B H -0.2197 0.0186 0.3300 0.198 Uiso 0.5 1 calc R U P C 1
C80 C -0.2899(11) -0.0897(8) 0.2804(11) 0.162(5) Uani 0.5 1 d D U P C 1
H80A H -0.3168 -0.1166 0.2384 0.195 Uiso 0.5 1 calc R U P C 1
H80B H -0.2615 -0.1114 0.3039 0.195 Uiso 0.5 1 calc R U P C 1
C81 C -0.3503(15) -0.077(2) 0.3040(15) 0.229(8) Uani 0.5 1 d D U P C 1
H81A H -0.3929 -0.1215 0.3010 0.275 Uiso 0.5 1 calc R U P C 1
H81B H -0.3204 -0.0490 0.3452 0.275 Uiso 0.5 1 calc R U P C 1
H81C H -0.3749 -0.0541 0.2805 0.275 Uiso 0.5 1 calc R U P C 1
N6D N -0.0797(3) 0.0555(3) 0.3077(2) 0.1088(14) Uani 0.5 1 d D U P D 2
C66D C -0.1016(10) 0.0653(9) 0.2510(5) 0.122(3) Uani 0.5 1 d D U P D 2
H66C H -0.1371 0.0208 0.2198 0.147 Uiso 0.5 1 calc R U P D 2
H66D H -0.0527 0.0903 0.2439 0.147 Uiso 0.5 1 calc R U P D 2
C67D C -0.1450(11) 0.1057(9) 0.2522(6) 0.134(4) Uani 0.5 1 d D U P D 2
H67C H -0.1131 0.1456 0.2881 0.160 Uiso 0.5 1 calc R U P D 2
H67D H -0.1982 0.0774 0.2527 0.160 Uiso 0.5 1 calc R U P D 2
C68D C -0.1574(15) 0.1298(16) 0.1980(10) 0.142(4) Uani 0.5 1 d D U P D 2
H68C H -0.1086 0.1731 0.2062 0.170 Uiso 0.5 1 calc R U P D 2
H68D H -0.1633 0.0954 0.1653 0.170 Uiso 0.5 1 calc R U P D 2
C69D C -0.228(2) 0.141(2) 0.1799(11) 0.181(6) Uani 0.5 1 d D U P D 2
H69D H -0.2334 0.1562 0.1450 0.217 Uiso 0.5 1 calc R U P D 2
H69E H -0.2770 0.0979 0.1708 0.217 Uiso 0.5 1 calc R U P D 2
H69F H -0.2223 0.1757 0.2118 0.217 Uiso 0.5 1 calc R U P D 2
C70D C -0.0577(8) -0.0051(6) 0.3147(6) 0.123(3) Uani 0.5 1 d D U P D 2
H70C H -0.0551 -0.0125 0.3529 0.148 Uiso 0.5 1 calc R U P D 2
H70D H -0.1010 -0.0477 0.2833 0.148 Uiso 0.5 1 calc R U P D 2
C71D C 0.0198(16) 0.0100(15) 0.3112(15) 0.147(4) Uani 0.5 1 d D U P D 2
H71C H 0.0633 0.0538 0.3410 0.177 Uiso 0.5 1 calc R U P D 2
H71D H 0.0166 0.0136 0.2719 0.177 Uiso 0.5 1 calc R U P D 2
C72D C 0.0384(10) -0.0522(8) 0.3233(8) 0.143(4) Uani 0.5 1 d D U P D 2
H72C H 0.0466 -0.0544 0.3637 0.171 Uiso 0.5 1 calc R U P D 2
H72D H -0.0050 -0.0968 0.2947 0.171 Uiso 0.5 1 calc R U P D 2
C73D C 0.1162(16) -0.0298(18) 0.3145(14) 0.140(5) Uani 0.5 1 d D U P D 2
H73D H 0.1362 -0.0631 0.3205 0.168 Uiso 0.5 1 calc R U P D 2
H73E H 0.1060 -0.0268 0.2746 0.168 Uiso 0.5 1 calc R U P D 2
H73F H 0.1569 0.0151 0.3428 0.168 Uiso 0.5 1 calc R U P D 2
C74D C -0.0060(7) 0.1233(6) 0.3472(5) 0.111(3) Uani 0.5 1 d D U P D 2
H74C H 0.0403 0.1249 0.3387 0.134 Uiso 0.5 1 calc R U P D 2
H74D H -0.0165 0.1600 0.3348 0.134 Uiso 0.5 1 calc R U P D 2
C75D C 0.0185(14) 0.1398(8) 0.4055(6) 0.183(6) Uani 0.5 1 d D U P D 2
H75C H 0.0474 0.1148 0.4220 0.220 Uiso 0.5 1 calc R U P D 2
H75D H -0.0284 0.1286 0.4162 0.220 Uiso 0.5 1 calc R U P D 2
C76D C 0.0800(12) 0.2232(8) 0.4305(6) 0.164(5) Uani 0.5 1 d D U P D 2
H76C H 0.1274 0.2371 0.4203 0.196 Uiso 0.5 1 calc R U P D 2
H76D H 0.0521 0.2509 0.4200 0.196 Uiso 0.5 1 calc R U P D 2
C77D C 0.0990(14) 0.2201(10) 0.4928(6) 0.159(5) Uani 0.5 1 d D U P D 2
H77D H 0.1374 0.2660 0.5202 0.190 Uiso 0.5 1 calc R U P D 2
H77E H 0.0489 0.2029 0.4991 0.190 Uiso 0.5 1 calc R U P D 2
H77F H 0.1228 0.1894 0.4993 0.190 Uiso 0.5 1 calc R U P D 2
C78D C -0.1455(8) 0.0222(7) 0.3297(7) 0.122(3) Uani 0.5 1 d D U P D 2
H78C H -0.1173 0.0186 0.3684 0.147 Uiso 0.5 1 calc R U P D 2
H78D H -0.1644 0.0560 0.3375 0.147 Uiso 0.5 1 calc R U P D 2
C79D C -0.2212(10) -0.0457(8) 0.2978(10) 0.165(5) Uani 0.5 1 d D U P D 2
H79C H -0.2083 -0.0836 0.3027 0.198 Uiso 0.5 1 calc R U P D 2
H79D H -0.2442 -0.0509 0.2553 0.198 Uiso 0.5 1 calc R U P D 2
C80D C -0.2843(10) -0.0474(9) 0.3246(9) 0.162(5) Uani 0.5 1 d D U P D 2
H80C H -0.2786 -0.0685 0.3568 0.195 Uiso 0.5 1 calc R U P D 2
H80D H -0.2744 -0.0004 0.3408 0.195 Uiso 0.5 1 calc R U P D 2
C81D C -0.3716(12) -0.090(2) 0.2746(13) 0.229(8) Uani 0.5 1 d D U P D 2
H81D H -0.4117 -0.0921 0.2903 0.275 Uiso 0.5 1 calc R U P D 2
H81E H -0.3767 -0.0690 0.2431 0.275 Uiso 0.5 1 calc R U P D 2
H81F H -0.3810 -0.1369 0.2590 0.275 Uiso 0.5 1 calc R U P D 2
N7 N 0.4029(2) 0.11501(16) 0.37628(13) 0.0571(7) Uani 1 1 d . U . . .
C82 C 0.3982(3) 0.1642(2) 0.4217(2) 0.0731(11) Uani 1 1 d . U . . .
H82A H 0.4268 0.1623 0.4610 0.088 Uiso 1 1 calc R U . . .
H82B H 0.4282 0.2112 0.4204 0.088 Uiso 1 1 calc R U . . .
C83 C 0.3167(4) 0.1525(3) 0.4155(3) 0.1065(18) Uani 1 1 d D U . . .
H83C H 0.2751 0.1149 0.3792 0.128 Uiso 0.383(7) 1 calc R U P E 2
H83D H 0.3114 0.1943 0.4130 0.128 Uiso 0.383(7) 1 calc R U P E 2
H83A H 0.2834 0.1029 0.4077 0.128 Uiso 0.617(7) 1 calc R U P E 1
H83B H 0.2930 0.1640 0.3799 0.128 Uiso 0.617(7) 1 calc R U P E 1
C84 C 0.3070(5) 0.1887(4) 0.4636(4) 0.0827(18) Uani 0.617(7) 1 d D U P E 1
H84A H 0.3409 0.1851 0.5004 0.099 Uiso 0.617(7) 1 calc R U P E 1
H84B H 0.3314 0.2376 0.4658 0.099 Uiso 0.617(7) 1 calc R U P E 1
C85 C 0.2311(7) 0.1711(7) 0.4647(6) 0.118(4) Uani 0.617(7) 1 d D U P E 1
H85A H 0.1974 0.1786 0.4311 0.177 Uiso 0.617(7) 1 calc R U P E 1
H85B H 0.2379 0.1995 0.5012 0.177 Uiso 0.617(7) 1 calc R U P E 1
H85C H 0.2048 0.1228 0.4627 0.177 Uiso 0.617(7) 1 calc R U P E 1
C84D C 0.3047(8) 0.1328(7) 0.4722(6) 0.0827(18) Uani 0.383(7) 1 d D U P E 2
H84C H 0.2948 0.0851 0.4681 0.099 Uiso 0.383(7) 1 calc R U P E 2
H84D H 0.3553 0.1628 0.5076 0.099 Uiso 0.383(7) 1 calc R U P E 2
C85D C 0.2430(11) 0.1390(12) 0.4794(10) 0.118(4) Uani 0.383(7) 1 d D U P E 2
H85D H 0.2588 0.1875 0.4941 0.177 Uiso 0.383(7) 1 calc R U P E 2
H85E H 0.2295 0.1159 0.5078 0.177 Uiso 0.383(7) 1 calc R U P E 2
H85F H 0.1957 0.1180 0.4417 0.177 Uiso 0.383(7) 1 calc R U P E 2
C86 C 0.3501(3) 0.0410(2) 0.37045(19) 0.0669(10) Uani 1 1 d . U . . .
H86A H 0.3535 0.0111 0.3396 0.080 Uiso 1 1 calc R U . . .
H86B H 0.2931 0.0322 0.3570 0.080 Uiso 1 1 calc R U . . .
C87 C 0.3720(4) 0.0207(3) 0.4262(2) 0.0881(15) Uani 1 1 d . U . . .
H87A H 0.4262 0.0233 0.4372 0.106 Uiso 1 1 calc R U . . .
H87B H 0.3746 0.0533 0.4586 0.106 Uiso 1 1 calc R U . . .
C88 C 0.3109(4) -0.0504(3) 0.4182(3) 0.1018(18) Uani 1 1 d . U . . .
H88A H 0.3060 -0.0825 0.3843 0.122 Uiso 1 1 calc R U . . .
H88B H 0.2573 -0.0521 0.4093 0.122 Uiso 1 1 calc R U . . .
C89 C 0.3342(6) -0.0734(4) 0.4728(3) 0.134(3) Uani 1 1 d . U . . .
H89A H 0.3409 -0.0409 0.5068 0.200 Uiso 1 1 calc R U . . .
H89B H 0.3852 -0.0751 0.4801 0.200 Uiso 1 1 calc R U . . .
H89C H 0.2913 -0.1189 0.4664 0.200 Uiso 1 1 calc R U . . .
C90 C 0.3727(2) 0.12505(19) 0.31597(16) 0.0556(9) Uani 1 1 d . U . . .
H90A H 0.3682 0.0880 0.2864 0.067 Uiso 1 1 calc R U . . .
H90B H 0.3175 0.1200 0.3063 0.067 Uiso 1 1 calc R U . . .
C91 C 0.4246(2) 0.19273(19) 0.31006(17) 0.0577(9) Uani 1 1 d . U . . .
H91A H 0.4814 0.2008 0.3230 0.069 Uiso 1 1 calc R U . . .
H91B H 0.4239 0.2302 0.3355 0.069 Uiso 1 1 calc R U . . .
C92 C 0.3930(3) 0.1927(2) 0.24666(17) 0.0612(9) Uani 1 1 d . U . . .
H92A H 0.3914 0.1539 0.2212 0.073 Uiso 1 1 calc R U . . .
H92B H 0.3369 0.1862 0.2344 0.073 Uiso 1 1 calc R U . . .
C93 C 0.4454(3) 0.2587(2) 0.2385(2) 0.0772(12) Uani 1 1 d . U . . .
H93A H 0.4429 0.2968 0.2608 0.116 Uiso 1 1 calc R U . . .
H93B H 0.4257 0.2555 0.1968 0.116 Uiso 1 1 calc R U . . .
H93C H 0.5017 0.2667 0.2528 0.116 Uiso 1 1 calc R U . . .
C94 C 0.4903(3) 0.1296(3) 0.3962(2) 0.0758(12) Uani 1 1 d . U . . .
H94A H 0.5238 0.1778 0.3995 0.091 Uiso 1 1 calc R U . . .
H94B H 0.5084 0.1244 0.4359 0.091 Uiso 1 1 calc R U . . .
C95 C 0.5056(4) 0.0846(4) 0.3567(3) 0.0989(17) Uani 1 1 d . U . . .
H95A H 0.4832 0.0859 0.3160 0.119 Uiso 1 1 calc R U . F 1
H95B H 0.4779 0.0368 0.3569 0.119 Uiso 1 1 calc R U . F 1
C96 C 0.5978(5) 0.1088(7) 0.3775(4) 0.183(4) Uani 1 1 d . U . G 1
H96A H 0.6239 0.1542 0.3721 0.220 Uiso 1 1 calc R U . G 1
H96B H 0.6212 0.1142 0.4199 0.220 Uiso 1 1 calc R U . G 1
C97 C 0.6168(9) 0.0617(9) 0.3459(6) 0.259(7) Uani 1 1 d . U . G 1
H97A H 0.5695 0.0162 0.3285 0.389 Uiso 1 1 calc R U . G 1
H97B H 0.6628 0.0591 0.3734 0.389 Uiso 1 1 calc R U . G 1
H97C H 0.6307 0.0783 0.3149 0.389 Uiso 1 1 calc R U . G 1
N8 N 0.13305(16) 0.36228(14) 0.17994(12) 0.0452(6) Uani 1 1 d D U . H 1
C98 C 0.1435(2) 0.37488(19) 0.24389(15) 0.0531(8) Uani 1 1 d D U . H 1
H98A H 0.2017 0.4049 0.2694 0.064 Uiso 1 1 calc R U . H 1
H98B H 0.1138 0.3999 0.2504 0.064 Uiso 1 1 calc R U . H 1
C99 C 0.1149(3) 0.3119(2) 0.26307(17) 0.0599(9) Uani 1 1 d D U . H 1
H99A H 0.1513 0.2913 0.2645 0.072 Uiso 1 1 calc R U . H 1
H99B H 0.0596 0.2780 0.2342 0.072 Uiso 1 1 calc R U . H 1
C100 C 0.1139(3) 0.3294(3) 0.32379(18) 0.0705(11) Uani 1 1 d D U . H 1
H00A H 0.1091 0.2904 0.3395 0.085 Uiso 1 1 calc R U . H 1
H00B H 0.1663 0.3694 0.3505 0.085 Uiso 1 1 calc R U . H 1
C101 C 0.0472(3) 0.3448(3) 0.3241(2) 0.0855(14) Uani 1 1 d D U . H 1
H01A H 0.0556 0.3872 0.3140 0.128 Uiso 1 1 calc R U . H 1
H01B H 0.0469 0.3503 0.3633 0.128 Uiso 1 1 calc R U . H 1
H01C H -0.0048 0.3072 0.2953 0.128 Uiso 1 1 calc R U . H 1
C102 C 0.1831(2) 0.32852(18) 0.16908(16) 0.0515(8) Uani 1 1 d D U . H 1
H02A H 0.1615 0.2828 0.1748 0.062 Uiso 1 1 calc R U . H 1
H02B H 0.1761 0.3218 0.1277 0.062 Uiso 1 1 calc R U . H 1
C103 C 0.2731(2) 0.3686(2) 0.20844(19) 0.0657(10) Uani 1 1 d D U . H 1
H03A H 0.2821 0.3628 0.2479 0.079 Uiso 1 1 calc R U . H 1
H03B H 0.2916 0.4178 0.2126 0.079 Uiso 1 1 calc R U . H 1
C04 C 0.3232(3) 0.3450(2) 0.1839(2) 0.0690(11) Uani 1 1 d D U . H 1
H04A H 0.3750 0.3569 0.2165 0.083 Uiso 1 1 calc R U . H 1
H04B H 0.2934 0.2946 0.1668 0.083 Uiso 1 1 calc R U . H 1
C105 C 0.3413(3) 0.3760(2) 0.1381(2) 0.0739(11) Uani 1 1 d D U . H 1
H05A H 0.2909 0.3585 0.1029 0.111 Uiso 1 1 calc R U . H 1
H05B H 0.3795 0.3641 0.1281 0.111 Uiso 1 1 calc R U . H 1
H05C H 0.3653 0.4259 0.1531 0.111 Uiso 1 1 calc R U . H 1
C106 C 0.1618(2) 0.43171(17) 0.16924(15) 0.0494(8) Uani 1 1 d D U . H 1
H06A H 0.1270 0.4513 0.1758 0.059 Uiso 1 1 calc R U . H 1
H06B H 0.2176 0.4622 0.1992 0.059 Uiso 1 1 calc R U . H 1
C107 C 0.1622(2) 0.43336(18) 0.10968(16) 0.0533(8) Uani 1 1 d D U . H 1
H07A H 0.1059 0.4149 0.0803 0.064 Uiso 1 1 calc R U . H 1
H07B H 0.1849 0.4041 0.0979 0.064 Uiso 1 1 calc R U . H 1
C108 C 0.2124(3) 0.5058(2) 0.11088(19) 0.0652(10) Uani 1 1 d D U . H 1
H08A H 0.1920 0.5354 0.1259 0.078 Uiso 1 1 calc R U . H 1
H08B H 0.2692 0.5227 0.1387 0.078 Uiso 1 1 calc R U . H 1
C109 C 0.2113(3) 0.5126(2) 0.05255(19) 0.0752(12) Uani 1 1 d D U . H 1
H09A H 0.2323 0.4841 0.0376 0.113 Uiso 1 1 calc R U . H 1
H09B H 0.2454 0.5605 0.0568 0.113 Uiso 1 1 calc R U . H 1
H09C H 0.1555 0.4976 0.0250 0.113 Uiso 1 1 calc R U . H 1
C110 C 0.0452(2) 0.31478(17) 0.13817(15) 0.0476(7) Uani 1 1 d D U . H 1
H10A H 0.0399 0.3140 0.0976 0.057 Uiso 1 1 calc R U . H 1
H10B H 0.0319 0.2679 0.1406 0.057 Uiso 1 1 calc R U . H 1
C111 C -0.0167(2) 0.33278(19) 0.14879(16) 0.0510(8) Uani 1 1 d D U . H 1
H11M H -0.0063 0.3785 0.1443 0.061 Uiso 1 1 calc R U . H 1
H11N H -0.0117 0.3346 0.1894 0.061 Uiso 1 1 calc R U . H 1
C12 C -0.1022(2) 0.2798(2) 0.10546(17) 0.0594(9) Uani 1 1 d D U . H 1
H12M H -0.1080 0.2805 0.0651 0.071 Uiso 1 1 calc R U . H 1
H12N H -0.1106 0.2337 0.1079 0.071 Uiso 1 1 calc R U . H 1
C113 C -0.1669(3) 0.2926(3) 0.1172(2) 0.0770(12) Uani 1 1 d D U . H 1
H13M H -0.1612 0.2923 0.1573 0.115 Uiso 1 1 calc R U . H 1
H13N H -0.2206 0.2566 0.0892 0.115 Uiso 1 1 calc R U . H 1
H13O H -0.1606 0.3371 0.1129 0.115 Uiso 1 1 calc R U . H 1
P1 P 0.5000 0.5000 0.5000 0.0498(3) Uani 1 2 d S U P I 1
O1 O 0.5341(4) 0.5059(3) 0.5670(2) 0.0628(14) Uani 0.5 1 d . U P I 1
H1 H 0.5825 0.5368 0.5837 0.075 Uiso 0.2679 1 calc R U P I 1
O2 O 0.4097(3) 0.4700(3) 0.4763(2) 0.0567(12) Uani 0.5 1 d . U P I 1
H2 H 0.3933 0.4533 0.5005 0.068 Uiso 0.2679 1 calc R U P I 1
O3 O 0.5215(3) 0.4493(3) 0.4671(2) 0.0564(12) Uani 0.5 1 d . U P I 1
H3 H 0.5705 0.4600 0.4853 0.068 Uiso 0.2679 1 calc R U P I 1
O4 O 0.5434(3) 0.5686(3) 0.4928(2) 0.0556(12) Uani 0.5 1 d . U P I 1
H4 H 0.5386 0.5637 0.4579 0.067 Uiso 0.2679 1 calc R U P I 1
P2 P 0.33088(6) 0.32010(5) 0.36876(4) 0.0548(2) Uani 1 1 d . U . J 1
O5 O 0.33241(16) 0.38914(14) 0.36999(12) 0.0628(7) Uani 1 1 d . U . J 1
H5 H 0.3469 0.4115 0.4047 0.075 Uiso 0.5357 1 calc R U P J 1
O6 O 0.40600(16) 0.32928(13) 0.41745(13) 0.0656(7) Uani 1 1 d . U . J 1
H6 H 0.4232 0.3642 0.4453 0.079 Uiso 0.5357 1 calc R U P J 1
O7 O 0.32780(17) 0.28741(16) 0.31037(13) 0.0767(9) Uani 1 1 d . U . J 1
H7 H 0.3752 0.3012 0.3124 0.092 Uiso 0.5357 1 calc R U P J 1
O8 O 0.25351(18) 0.27278(16) 0.37475(14) 0.0798(9) Uani 1 1 d . U . J 1
H8 H 0.2644 0.2741 0.4101 0.096 Uiso 0.5357 1 calc R U P J 1
P3 P 0.04705(9) 0.10366(7) 0.09292(7) 0.0321(2) Uani 0.5 1 d . U P K 1
O9 O 0.1395(3) 0.1586(2) 0.1202(2) 0.0440(7) Uani 0.5 1 d D U P K 1
H9 H 0.1575 0.1694 0.1570 0.053 Uiso 0.2679 1 calc R U P K 1
O10 O 0.0047(3) 0.1318(2) 0.1242(2) 0.0489(8) Uani 0.5 1 d D U P K 1
H10 H 0.0134 0.1247 0.1570 0.059 Uiso 0.2679 1 calc R U P K 1
O11 O 0.0393(3) 0.0368(2) 0.1032(2) 0.0465(7) Uani 0.5 1 d D U P K 1
H11 H 0.0807 0.0334 0.1045 0.056 Uiso 0.2679 1 calc R U P K 1
O12 O 0.0147(3) 0.0995(2) 0.02926(19) 0.0468(7) Uani 0.5 1 d D U P K 1
H12 H 0.0274 0.1391 0.0263 0.056 Uiso 0.2679 1 calc R U P K 1
P3D P 0.01890(9) 0.04962(7) 0.05121(6) 0.0321(2) Uani 0.5 1 d . U P L -2
O9D O -0.0464(3) -0.0269(2) 0.0324(2) 0.0440(7) Uani 0.5 1 d D U P L -2
H9P H -0.0425 -0.0405 0.0621 0.053 Uiso 0.2679 1 calc R U P L -2
O10D O -0.0091(3) 0.0939(2) 0.0787(2) 0.0489(8) Uani 0.5 1 d D U P L -2
H0P H -0.0557 0.0695 0.0765 0.059 Uiso 0.2679 1 calc R U P L -2
O11D O 0.0997(3) 0.0587(2) 0.08849(19) 0.0465(7) Uani 0.5 1 d D U P L -2
H1P H 0.1343 0.1000 0.0987 0.056 Uiso 0.2679 1 calc R U P L -2
O12D O 0.0188(3) 0.0639(2) -0.00856(19) 0.0468(7) Uani 0.5 1 d D U P L -2
H2P H 0.0534 0.1044 -0.0016 0.056 Uiso 0.2679 1 calc R U P L -2
P4 P 0.13451(12) 0.13857(10) 0.25302(9) 0.0499(3) Uani 0.5 1 d . U P M 1
O13 O 0.0510(3) 0.1329(3) 0.2283(2) 0.0653(10) Uani 0.5 1 d D U P M 1
H3P H 0.0522 0.1687 0.2450 0.078 Uiso 0.2679 1 calc R U P M 1
O14 O 0.1918(4) 0.1919(3) 0.2349(3) 0.0532(10) Uani 0.5 1 d D U P M 1
H4P H 0.2316 0.2219 0.2650 0.064 Uiso 0.2679 1 calc R U P M 1
O15 O 0.1682(4) 0.1498(3) 0.3182(2) 0.0736(13) Uani 0.5 1 d D U P M 1
H5P H 0.2012 0.1913 0.3357 0.088 Uiso 0.2679 1 calc R U P M 1
O16 O 0.1275(4) 0.0678(3) 0.2238(3) 0.0657(11) Uani 0.5 1 d D U P M 1
H6P H 0.1413 0.0502 0.2499 0.079 Uiso 0.2679 1 calc R U P M 1
P4D P 0.13985(13) 0.15724(10) 0.22488(9) 0.0499(3) Uani 0.5 1 d . U P N 2
O13D O 0.0572(3) 0.1525(3) 0.1870(2) 0.0653(10) Uani 0.5 1 d D U P N 2
H3Q H 0.0608 0.1672 0.1586 0.078 Uiso 0.2679 1 calc R U P N 2
O14D O 0.2071(4) 0.2174(3) 0.2201(2) 0.0532(10) Uani 0.5 1 d D U P N 2
H4Q H 0.2471 0.2373 0.2528 0.064 Uiso 0.2679 1 calc R U P N 2
O15D O 0.1477(4) 0.1648(3) 0.2872(3) 0.0736(13) Uani 0.5 1 d D U P N 2
H5Q H 0.1797 0.2056 0.3078 0.088 Uiso 0.2679 1 calc R U P N 2
O16D O 0.1392(4) 0.0898(3) 0.1986(2) 0.0657(11) Uani 0.5 1 d D U P N 2
H6Q H 0.1805 0.0886 0.2206 0.079 Uiso 0.2679 1 calc R U P N 2
Cl1 Cl 0.04231(7) 0.56698(6) -0.03826(5) 0.0743(3) Uani 1 1 d . U . . .
Cl2 Cl -0.05920(8) 0.45619(6) -0.14670(6) 0.0896(4) Uani 1 1 d . U . . .
Cl3 Cl 0.11490(9) 0.52057(8) -0.10583(8) 0.1014(5) Uani 1 1 d . U . . .
C1S C 0.0345(2) 0.49644(19) -0.08492(19) 0.0598(10) Uani 1 1 d . U . . .
H1S H 0.0365 0.4629 -0.0628 0.072 Uiso 1 1 calc R U . . .
C2S C 0.6404(10) 0.3765(6) 0.1049(4) 0.0629(17) Uani 0.601(6) 1 d D U P O 1
H2S H 0.5952 0.3702 0.1174 0.075 Uiso 0.601(6) 1 calc R U P O 1
Cl4 Cl 0.6167(4) 0.3900(3) 0.0367(2) 0.1297(17) Uani 0.601(6) 1 d D U P O 1
Cl5 Cl 0.7297(12) 0.4480(7) 0.1559(7) 0.0946(13) Uani 0.601(6) 1 d D U P O 1
Cl6 Cl 0.6533(3) 0.3032(3) 0.1009(3) 0.1276(17) Uani 0.601(6) 1 d D U P O 1
C2SD C 0.6529(16) 0.3812(8) 0.1185(6) 0.0629(17) Uani 0.399(6) 1 d D U P O 2
H2SD H 0.6068 0.3843 0.1250 0.075 Uiso 0.399(6) 1 calc R U P O 2
Cl4D Cl 0.6336(7) 0.3692(4) 0.0447(4) 0.1297(17) Uani 0.399(6) 1 d D U P O 2
Cl5D Cl 0.742(2) 0.4557(11) 0.1623(11) 0.0946(13) Uani 0.399(6) 1 d D U P O 2
Cl6D Cl 0.6568(6) 0.3089(5) 0.1344(4) 0.1276(17) Uani 0.399(6) 1 d D U P O 2
C3S C 0.881(2) 0.2011(9) 0.4833(7) 0.239(9) Uiso 0.360(5) 1 d D U P P 1
H3S H 0.9244 0.1907 0.4794 0.287 Uiso 0.360(5) 1 calc R U P P 1
Cl7 Cl 0.9288(4) 0.2828(4) 0.4872(3) 0.1355(17) Uiso 0.360(5) 1 d D U P P 1
Cl8 Cl 0.8878(5) 0.1808(4) 0.5448(4) 0.171(3) Uiso 0.360(5) 1 d D U P P 1
Cl9 Cl 0.8093(7) 0.1428(6) 0.4227(5) 0.228(5) Uiso 0.360(5) 1 d D U P P 1
C4S C 0.8606(8) 0.1431(6) 0.4809(5) 0.129(4) Uiso 0.640(5) 1 d D U P P 2
H4SA H 0.8225 0.1120 0.4940 0.154 Uiso 0.640(5) 1 calc R U P P 2
H4SB H 0.8510 0.1198 0.4414 0.154 Uiso 0.640(5) 1 calc R U P P 2
H4SC H 0.9163 0.1571 0.5079 0.154 Uiso 0.640(5) 1 calc R U P P 2
C5S C 0.8464(13) 0.2156(9) 0.4800(7) 0.239(9) Uiso 0.640(5) 1 d D U P P 2
H5SA H 0.7903 0.2022 0.4529 0.287 Uiso 0.640(5) 1 calc R U P P 2
H5SB H 0.8560 0.2396 0.5197 0.287 Uiso 0.640(5) 1 calc R U P P 2
O1S O 0.9094(6) 0.2636(5) 0.4586(5) 0.1355(17) Uiso 0.640(5) 1 d D U P P 2
C6S C 0.8838(8) 0.2267(8) 0.3911(6) 0.156(5) Uiso 0.640(5) 1 d D U P P 2
H6SA H 0.9174 0.2042 0.3883 0.187 Uiso 0.640(5) 1 calc R U P P 2
H6SB H 0.8927 0.2609 0.3696 0.187 Uiso 0.640(5) 1 calc R U P P 2
C7S C 0.7853(7) 0.1681(7) 0.3615(5) 0.151(5) Uiso 0.640(5) 1 d D U P P 2
H7SA H 0.7692 0.1453 0.3202 0.181 Uiso 0.640(5) 1 calc R U P P 2
H7SB H 0.7770 0.1342 0.3828 0.181 Uiso 0.640(5) 1 calc R U P P 2
H7SC H 0.7524 0.1907 0.3642 0.181 Uiso 0.640(5) 1 calc R U P P 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2A C1A C58A 131.9(4) . .
C2A C1A H1A 114.0 . .
C58A C1A H1A 114.0 . .
C1A C2A C3A 125.7(5) . .
C1A C2A C4A 123.7(4) . .
C3A C2A C4A 110.6(4) . .
N1A C3A C2A 172.2(10) . .
C5A C4A C9A 118.8(4) . .
C5A C4A C2A 120.6(4) . .
C9A C4A C2A 120.5(4) . .
C4A C5A C6A 121.7(4) . .
C4A C5A H5A 119.2 . .
C6A C5A H5A 119.2 . .
C5A C6A C7A 117.5(5) . .
C5A C6A C14A 116.7(4) . .
C7A C6A C14A 125.6(5) . .
C8A C7A C6A 121.7(5) . .
C8A C7A H7A 119.1 . .
C6A C7A H7A 119.1 . .
C7A C8A C9A 118.1(6) . .
C7A C8A C10A 119.5(7) . .
C9A C8A C10A 122.4(7) . .
C4A C9A C8A 122.1(5) . .
C4A C9A H9A 118.9 . .
C8A C9A H9A 118.9 . .
C12A C10A C11A 109.0(10) . .
C12A C10A C13A 108.7(10) . .
C11A C10A C13A 108.0(9) . .
C12A C10A C8A 114.5(14) . .
C11A C10A C8A 107.6(12) . .
C13A C10A C8A 108.9(13) . .
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 130.8(5) . .
C15A C14A H14A 114.6 . .
C6A C14A H14A 114.6 . .
C14A C15A C16A 126.1(6) . .
C14A C15A C17A 123.3(5) . .
C16A C15A C17A 110.6(6) . .
N2A C16A C15A 172.0(11) . .
C18A C17A C22A 118.7(5) . .
C18A C17A C15A 120.3(4) . .
C22A C17A C15A 121.1(5) . .
C17A C18A C19A 121.3(5) . .
C17A C18A H18A 119.4 . .
C19A C18A H18A 119.4 . .
C18A C19A C20A 117.7(5) . .
C18A C19A C27A 117.3(5) . .
C20A C19A C27A 124.9(5) . .
C21A C20A C19A 122.2(6) . .
C21A C20A H20A 118.9 . .
C19A C20A H20A 118.9 . .
C20A C21A C22A 117.8(6) . .
C20A C21A C23A 118.3(7) . .
C22A C21A C23A 123.9(7) . .
C21A C22A C17A 122.2(6) . .
C21A C22A H22A 118.9 . .
C17A C22A H22A 118.9 . .
C24A C23A C25A 110.7(8) . .
C24A C23A C21A 110.9(10) . .
C25A C23A C21A 109.4(8) . .
C24A C23A C26A 108.6(8) . .
C25A C23A C26A 107.0(9) . .
C21A C23A C26A 110.2(14) . .
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 133.7(5) . .
C28A C27A H27A 113.1 . .
C19A C27A H27A 113.1 . .
C27A C28A C29A 125.6(6) . .
C27A C28A C30A 124.6(5) . .
C29A C28A C30A 109.7(5) . .
N3A C29A C28A 168(2) . .
C31A C30A C35A 118.7(4) . .
C31A C30A C28A 121.1(4) . .
C35A C30A C28A 120.2(4) . .
C32A C31A C30A 121.8(4) . .
C32A C31A H31A 119.1 . .
C30A C31A H31A 119.1 . .
C31A C32A C33A 117.0(4) . .
C31A C32A C40A 116.3(4) . .
C33A C32A C40A 126.6(5) . .
C34A C33A C32A 123.2(5) . .
C34A C33A H33A 118.4 . .
C32A C33A H33A 118.4 . .
C33A C34A C35A 117.9(5) . .
C33A C34A C36A 120.2(7) . .
C35A C34A C36A 121.9(6) . .
C34A C35A C30A 121.4(5) . .
C34A C35A H35A 119.3 . .
C30A C35A H35A 119.3 . .
C38A C36A C39A 107.2(9) . .
C38A C36A C37A 109.3(8) . .
C39A C36A C37A 108.6(11) . .
C38A C36A C34A 116.4(9) . .
C39A C36A C34A 109.0(14) . .
C37A C36A C34A 106.1(10) . .
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 130.2(4) . .
C41A C40A H40A 114.9 . .
C32A C40A H40A 114.9 . .
C40A C41A C42A 126.4(6) . .
C40A C41A C43A 123.8(4) . .
C42A C41A C43A 109.6(6) . .
N4A C42A C41A 169.3(10) . .
C48A C43A C44A 119.1(4) . .
C48A C43A C41A 120.9(4) . .
C44A C43A C41A 120.0(4) . .
C45A C44A C43A 120.9(4) . .
C45A C44A H44A 119.6 . .
C43A C44A H44A 119.6 . .
C44A C45A C46A 118.2(4) . .
C44A C45A C53A 117.0(4) . .
C46A C45A C53A 124.8(4) . .
C47A C46A C45A 122.0(5) . .
C47A C46A H46A 119.0 . .
C45A C46A H46A 119.0 . .
C48A C47A C46A 117.6(5) . .
C48A C47A C49A 124.5(6) . .
C46A C47A C49A 117.9(6) . .
C47A C48A C43A 122.2(5) . .
C47A C48A H48A 118.9 . .
C43A C48A H48A 118.9 . .
C50A C49A C51A 109.5(8) . .
C50A C49A C52A 110.5(8) . .
C51A C49A C52A 103.9(7) . .
C50A C49A C47A 108.5(6) . .
C51A C49A C47A 109.8(8) . .
C52A C49A C47A 114.5(8) . .
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 130.1(4) . .
C54A C53A H53A 115.0 . .
C45A C53A H53A 115.0 . .
C53A C54A C55A 126.9(6) . .
C53A C54A C56A 123.8(4) . .
C55A C54A C56A 109.1(5) . .
N5A C55A C54A 169.7(9) . .
C61A C56A C57A 118.5(4) . .
C61A C56A C54A 120.6(4) . .
C57A C56A C54A 121.0(4) . .
C56A C57A C58A 122.2(4) . .
C56A C57A H57A 118.9 . .
C58A C57A H57A 118.9 . .
C57A C58A C59A 117.5(4) . .
C57A C58A C1A 116.1(4) . .
C59A C58A C1A 126.4(5) . .
C60A C59A C58A 121.2(5) . .
C60A C59A H59A 119.4 . .
C58A C59A H59A 119.4 . .
C59A C60A C61A 118.7(6) . .
C59A C60A C62A 119.2(6) . .
C61A C60A C62A 121.6(7) . .
C56A C61A C60A 121.8(5) . .
C56A C61A H61A 119.1 . .
C60A C61A H61A 119.1 . .
C63A C62A C64A 109.2(9) . .
C63A C62A C65A 106.5(9) . .
C64A C62A C65A 108.9(10) . .
C63A C62A C60A 113.0(11) . .
C64A C62A C60A 109.8(12) . .
C65A C62A C60A 109.4(11) . .
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 132.8(8) . .
C2D C1D H1D 113.6 . .
C4D C1D H1D 113.6 . .
C1D C2D C3D 129.5(10) . .
C1D C2D C58D 123.7(7) . .
C3D C2D C58D 106.7(9) . .
N1D C3D C2D 163.7(17) . .
C59D C58D C57D 119.1(7) . .
C59D C58D C2D 120.0(8) . .
C57D C58D C2D 120.8(7) . .
C58D C57D C56D 121.8(7) . .
C58D C57D H57D 119.1 . .
C56D C57D H57D 119.1 . .
C57D C56D C61D 117.2(8) . .
C57D C56D C53D 117.1(8) . .
C61D C56D C53D 125.7(9) . .
C60D C61D C56D 120.8(10) . .
C60D C61D H61D 119.6 . .
C56D C61D H61D 119.6 . .
C61D C60D C59D 119.3(10) . .
C61D C60D C62D 120.4(12) . .
C59D C60D C62D 119.9(12) . .
C58D C59D C60D 121.5(9) . .
C58D C59D H59D 119.2 . .
C60D C59D H59D 119.2 . .
C64D C62D C65D 109.5(17) . .
C64D C62D C63D 111.9(16) . .
C65D C62D C63D 111.4(16) . .
C64D C62D C60D 104(2) . .
C65D C62D C60D 113(2) . .
C63D C62D C60D 107(2) . .
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 130.8(8) . .
C54D C53D H53D 114.6 . .
C56D C53D H53D 114.6 . .
C53D C54D C55D 131.1(12) . .
C53D C54D C45D 124.3(8) . .
C55D C54D C45D 104.4(11) . .
N5D C55D C54D 160(2) . .
C44D C45D C46D 118.5(7) . .
C44D C45D C54D 121.9(7) . .
C46D C45D C54D 119.6(7) . .
C45D C44D C43D 122.7(7) . .
C45D C44D H44D 118.6 . .
C43D C44D H44D 118.6 . .
C44D C43D C48D 117.5(8) . .
C44D C43D C40D 117.2(8) . .
C48D C43D C40D 125.3(9) . .
C47D C48D C43D 120.4(10) . .
C47D C48D H48D 119.8 . .
C43D C48D H48D 119.8 . .
C48D C47D C46D 119.9(10) . .
C48D C47D C49D 115.7(10) . .
C46D C47D C49D 123.8(11) . .
C47D C46D C45D 120.9(9) . .
C47D C46D H46D 119.6 . .
C45D C46D H46D 119.6 . .
C51D C49D C52D 109.3(12) . .
C51D C49D C50D 111.5(12) . .
C52D C49D C50D 104.9(12) . .
C51D C49D C47D 104.9(11) . .
C52D C49D C47D 111.5(15) . .
C50D C49D C47D 114.7(15) . .
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 130.0(8) . .
C41D C40D H40D 115.0 . .
C43D C40D H40D 115.0 . .
C40D C41D C42D 133.2(12) . .
C40D C41D C32D 123.3(8) . .
C42D C41D C32D 103.5(11) . .
N4D C42D C41D 156(2) . .
C33D C32D C31D 117.9(7) . .
C33D C32D C41D 120.7(8) . .
C31D C32D C41D 121.4(7) . .
C30D C31D C32D 124.1(7) . .
C30D C31D H31D 117.9 . .
C32D C31D H31D 117.9 . .
C31D C30D C27D 117.4(8) . .
C31D C30D C35D 116.1(8) . .
C27D C30D C35D 126.4(9) . .
C34D C35D C30D 121.0(9) . .
C34D C35D H35D 119.5 . .
C30D C35D H35D 119.5 . .
C33D C34D C35D 119.0(10) . .
C33D C34D C36D 122.5(12) . .
C35D C34D C36D 117.7(12) . .
C32D C33D C34D 121.9(9) . .
C32D C33D H33D 119.0 . .
C34D C33D H33D 119.0 . .
C38D C36D C39D 109.3(17) . .
C38D C36D C34D 103.7(16) . .
C39D C36D C34D 114(3) . .
C38D C36D C37D 109.2(15) . .
C39D C36D C37D 109.9(18) . .
C34D C36D C37D 111(2) . .
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 132.3(9) . .
C28D C27D H27D 113.9 . .
C30D C27D H27D 113.9 . .
C27D C28D C29D 131.2(12) . .
C27D C28D C19D 124.2(9) . .
C29D C28D C19D 104.6(11) . .
N3D C29D C28D 161(4) . .
C20D C19D C18D 118.1(9) . .
C20D C19D C28D 120.0(9) . .
C18D C19D C28D 121.9(8) . .
C17D C18D C19D 123.0(8) . .
C17D C18D H18D 118.5 . .
C19D C18D H18D 118.5 . .
C18D C17D C22D 117.8(9) . .
C18D C17D C14D 117.9(8) . .
C22D C17D C14D 124.3(9) . .
C21D C22D C17D 120.3(10) . .
C21D C22D H22D 119.8 . .
C17D C22D H22D 119.8 . .
C22D C21D C20D 119.4(11) . .
C22D C21D C23D 119.3(12) . .
C20D C21D C23D 121.2(12) . .
C19D C20D C21D 121.4(11) . .
C19D C20D H20D 119.3 . .
C21D C20D H20D 119.3 . .
C24D C23D C26D 110.4(16) . .
C24D C23D C25D 111.0(14) . .
C26D C23D C25D 109.3(16) . .
C24D C23D C21D 104(2) . .
C26D C23D C21D 105(2) . .
C25D C23D C21D 116.0(17) . .
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 130.5(9) . .
C15D C14D H14D 114.7 . .
C17D C14D H14D 114.7 . .
C14D C15D C16D 131.2(12) . .
C14D C15D C6D 122.9(8) . .
C16D C15D C6D 105.9(11) . .
N2D C16D C15D 164(2) . .
C7D C6D C5D 118.7(8) . .
C7D C6D C15D 120.1(8) . .
C5D C6D C15D 121.2(8) . .
C4D C5D C6D 122.2(8) . .
C4D C5D H5D 118.9 . .
C6D C5D H5D 118.9 . .
C5D C4D C9D 118.1(9) . .
C5D C4D C1D 115.8(9) . .
C9D C4D C1D 126.1(10) . .
C8D C9D C4D 120.2(11) . .
C8D C9D H9D 119.9 . .
C4D C9D H9D 119.9 . .
C9D C8D C7D 119.4(11) . .
C9D C8D C10D 119.9(13) . .
C7D C8D C10D 120.7(13) . .
C6D C7D C8D 121.3(10) . .
C6D C7D H7D 119.3 . .
C8D C7D H7D 119.3 . .
C8D C10D C12D 104(3) . .
C8D C10D C11D 120(2) . .
C12D C10D C11D 108.6(18) . .
C8D C10D C13D 103(2) . .
C12D C10D C13D 111.1(18) . .
C11D C10D C13D 109.0(16) . .
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 132.3(5) . .
C2B C1B H1B 113.8 . .
C58B C1B H1B 113.8 . .
C1B C2B C3B 122.7(6) . .
C1B C2B C4B 124.8(4) . .
C3B C2B C4B 112.5(5) . .
N1B C3B C2B 172.2(11) . .
C9B C4B C5B 118.9(5) . .
C9B C4B C2B 121.1(5) . .
C5B C4B C2B 119.9(5) . .
C6B C5B C4B 121.9(5) . .
C6B C5B H5B 119.0 . .
C4B C5B H5B 119.0 . .
C5B C6B C7B 117.2(5) . .
C5B C6B C14B 117.7(5) . .
C7B C6B C14B 125.2(5) . .
C8B C7B C6B 122.0(7) . .
C8B C7B H7B 119.0 . .
C6B C7B H7B 119.0 . .
C7B C8B C9B 118.0(7) . .
C7B C8B C10B 121.9(9) . .
C9B C8B C10B 120.1(9) . .
C4B C9B C8B 122.0(7) . .
C4B C9B H9B 119.0 . .
C8B C9B H9B 119.0 . .
C12B C10B C13B 111.3(10) . .
C12B C10B C8B 108.4(15) . .
C13B C10B C8B 112.8(14) . .
C12B C10B C11B 109.5(10) . .
C13B C10B C11B 105.2(10) . .
C8B C10B C11B 109.6(9) . .
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(5) . .
C15B C14B H14B 114.5 . .
C6B C14B H14B 114.5 . .
C14B C15B C16B 123.7(6) . .
C14B C15B C17B 123.9(5) . .
C16B C15B C17B 112.0(6) . .
N2B C16B C15B 166.4(12) . .
C22B C17B C18B 118.2(5) . .
C22B C17B C15B 120.6(5) . .
C18B C17B C15B 121.2(5) . .
C19B C18B C17B 121.6(5) . .
C19B C18B H18B 119.2 . .
C17B C18B H18B 119.2 . .
C18B C19B C20B 118.0(6) . .
C18B C19B C27B 116.4(5) . .
C20B C19B C27B 125.7(6) . .
C21B C20B C19B 121.3(8) . .
C21B C20B H20B 119.4 . .
C19B C20B H20B 119.4 . .
C20B C21B C22B 117.9(8) . .
C20B C21B C23B 121.2(10) . .
C22B C21B C23B 120.9(9) . .
C17B C22B C21B 122.9(7) . .
C17B C22B H22B 118.6 . .
C21B C22B H22B 118.6 . .
C26B C23B C25B 110.0(12) . .
C26B C23B C24B 109.7(10) . .
C25B C23B C24B 107.4(13) . .
C26B C23B C21B 109.7(15) . .
C25B C23B C21B 105.8(16) . .
C24B C23B C21B 114.1(11) . .
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 131.3(5) . .
C28B C27B H27B 114.4 . .
C19B C27B H27B 114.4 . .
C27B C28B C29B 126.9(7) . .
C27B C28B C30B 123.6(5) . .
C29B C28B C30B 109.4(6) . .
N3B C29B C28B 171.6(11) . .
C35B C30B C31B 118.7(5) . .
C35B C30B C28B 120.8(5) . .
C31B C30B C28B 120.5(4) . .
C32B C31B C30B 121.5(4) . .
C32B C31B H31B 119.3 . .
C30B C31B H31B 119.3 . .
C31B C32B C33B 118.3(5) . .
C31B C32B C40B 116.6(5) . .
C33B C32B C40B 125.1(5) . .
C34B C33B C32B 120.7(7) . .
C34B C33B H33B 119.6 . .
C32B C33B H33B 119.6 . .
C35B C34B C33B 118.1(7) . .
C35B C34B C36B 121.5(9) . .
C33B C34B C36B 120.2(9) . .
C30B C35B C34B 122.6(6) . .
C30B C35B H35B 118.7 . .
C34B C35B H35B 118.7 . .
C39B C36B C37B 110.4(12) . .
C39B C36B C38B 107.5(16) . .
C37B C36B C38B 108.5(13) . .
C39B C36B C34B 107.4(15) . .
C37B C36B C34B 109.5(15) . .
C38B C36B C34B 113.4(19) . .
C36B C37B H37D 109.5 . .
C36B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C36B C37B H37F 109.5 . .
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 131.4(5) . .
C41B C40B H40B 114.3 . .
C32B C40B H40B 114.3 . .
C40B C41B C42B 126.9(7) . .
C40B C41B C43B 123.6(5) . .
C42B C41B C43B 109.5(7) . .
N4B C42B C41B 163(2) . .
C48B C43B C44B 118.3(5) . .
C48B C43B C41B 120.8(5) . .
C44B C43B C41B 120.9(5) . .
C43B C44B C45B 121.8(5) . .
C43B C44B H44B 119.1 . .
C45B C44B H44B 119.1 . .
C44B C45B C46B 117.3(5) . .
C44B C45B C53B 116.3(5) . .
C46B C45B C53B 126.3(5) . .
C47B C46B C45B 121.3(6) . .
C47B C46B H46B 119.4 . .
C45B C46B H46B 119.4 . .
C46B C47B C48B 118.6(7) . .
C46B C47B C49B 122.1(8) . .
C48B C47B C49B 118.9(8) . .
C43B C48B C47B 122.7(6) . .
C43B C48B H48B 118.7 . .
C47B C48B H48B 118.7 . .
C52B C49B C47B 115.5(9) . .
C52B C49B C50B 108.2(10) . .
C47B C49B C50B 105.2(11) . .
C52B C49B C51B 108.5(9) . .
C47B C49B C51B 110.5(11) . .
C50B C49B C51B 108.8(9) . .
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 130.9(5) . .
C54B C53B H53B 114.6 . .
C45B C53B H53B 114.6 . .
C53B C54B C55B 123.0(5) . .
C53B C54B C56B 124.1(5) . .
C55B C54B C56B 112.0(5) . .
N5B C55B C54B 156.3(10) . .
C61B C56B C57B 119.4(5) . .
C61B C56B C54B 120.5(5) . .
C57B C56B C54B 120.2(5) . .
C58B C57B C56B 121.0(5) . .
C58B C57B H57B 119.5 . .
C56B C57B H57B 119.5 . .
C57B C58B C59B 117.8(5) . .
C57B C58B C1B 115.1(5) . .
C59B C58B C1B 127.1(5) . .
C60B C59B C58B 121.7(6) . .
C60B C59B H59B 119.2 . .
C58B C59B H59B 119.2 . .
C59B C60B C61B 117.8(7) . .
C59B C60B C62B 122.8(10) . .
C61B C60B C62B 119.1(10) . .
C56B C61B C60B 122.4(6) . .
C56B C61B H61B 118.8 . .
C60B C61B H61B 118.8 . .
C63B C62B C65B 107.4(14) . .
C63B C62B C60B 108(2) . .
C65B C62B C60B 116.4(15) . .
C63B C62B C64B 107.9(17) . .
C65B C62B C64B 107.2(14) . .
C60B C62B C64B 109.5(19) . .
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 132.0(6) . .
C2E C1E H1E 114.0 . .
C4E C1E H1E 114.0 . .
C1E C2E C3E 125.5(8) . .
C1E C2E C58E 123.4(6) . .
C3E C2E C58E 111.1(7) . .
N1E C3E C2E 167.2(19) . .
C59E C58E C57E 120.2(7) . .
C59E C58E C2E 119.3(6) . .
C57E C58E C2E 120.5(6) . .
C56E C57E C58E 121.4(6) . .
C56E C57E H57E 119.3 . .
C58E C57E H57E 119.3 . .
C57E C56E C61E 117.1(7) . .
C57E C56E C53E 116.6(7) . .
C61E C56E C53E 126.3(7) . .
C60E C61E C56E 121.4(9) . .
C60E C61E H61E 119.3 . .
C56E C61E H61E 119.3 . .
C61E C60E C59E 118.6(9) . .
C61E C60E C62E 119.2(13) . .
C59E C60E C62E 122.1(13) . .
C58E C59E C60E 121.2(8) . .
C58E C59E H59E 119.4 . .
C60E C59E H59E 119.4 . .
C65E C62E C64E 109(2) . .
C65E C62E C63E 110(2) . .
C64E C62E C63E 112(2) . .
C65E C62E C60E 108(2) . .
C64E C62E C60E 106(3) . .
C63E C62E C60E 112(3) . .
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 132.0(6) . .
C54E C53E H53E 114.0 . .
C56E C53E H53E 114.0 . .
C53E C54E C55E 122.7(7) . .
C53E C54E C45E 124.6(6) . .
C55E C54E C45E 111.4(7) . .
N5E C55E C54E 146.4(13) . .
C46E C45E C44E 118.8(6) . .
C46E C45E C54E 119.8(6) . .
C44E C45E C54E 121.4(6) . .
C45E C44E C43E 123.0(6) . .
C45E C44E H44E 118.5 . .
C43E C44E H44E 118.5 . .
C44E C43E C48E 116.9(7) . .
C44E C43E C40E 117.7(6) . .
C48E C43E C40E 125.2(7) . .
C47E C48E C43E 120.4(9) . .
C47E C48E H48E 119.8 . .
C43E C48E H48E 119.8 . .
C48E C47E C46E 119.3(9) . .
C48E C47E C49E 121.8(11) . .
C46E C47E C49E 118.9(11) . .
C45E C46E C47E 121.6(8) . .
C45E C46E H46E 119.2 . .
C47E C46E H46E 119.2 . .
C50E C49E C51E 113.3(14) . .
C50E C49E C47E 118.7(15) . .
C51E C49E C47E 99.9(15) . .
C50E C49E C52E 107.6(14) . .
C51E C49E C52E 108.5(13) . .
C47E C49E C52E 108.4(15) . .
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 131.4(6) . .
C41E C40E H40E 114.3 . .
C43E C40E H40E 114.3 . .
C40E C41E C42E 128.3(10) . .
C40E C41E C32E 123.7(6) . .
C42E C41E C32E 108.0(9) . .
N4E C42E C41E 152(3) . .
C33E C32E C31E 118.9(6) . .
C33E C32E C41E 120.8(6) . .
C31E C32E C41E 120.3(6) . .
C30E C31E C32E 122.0(6) . .
C30E C31E H31E 119.0 . .
C32E C31E H31E 119.0 . .
C31E C30E C35E 118.0(7) . .
C31E C30E C27E 116.9(6) . .
C35E C30E C27E 125.0(8) . .
C34E C35E C30E 120.7(9) . .
C34E C35E H35E 119.7 . .
C30E C35E H35E 119.7 . .
C35E C34E C33E 118.9(9) . .
C35E C34E C36E 119.4(12) . .
C33E C34E C36E 121.5(12) . .
C32E C33E C34E 121.3(8) . .
C32E C33E H33E 119.3 . .
C34E C33E H33E 119.3 . .
C38E C36E C37E 110.5(18) . .
C38E C36E C34E 108(2) . .
C37E C36E C34E 108(2) . .
C38E C36E C39E 107(2) . .
C37E C36E C39E 108.9(17) . .
C34E C36E C39E 115(2) . .
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 131.4(6) . .
C28E C27E H27E 114.3 . .
C30E C27E H27E 114.3 . .
C27E C28E C29E 127.8(9) . .
C27E C28E C19E 123.9(7) . .
C29E C28E C19E 108.3(9) . .
N3E C29E C28E 165(2) . .
C20E C19E C18E 118.7(7) . .
C20E C19E C28E 120.3(7) . .
C18E C19E C28E 121.0(7) . .
C17E C18E C19E 121.9(7) . .
C17E C18E H18E 119.0 . .
C19E C18E H18E 119.0 . .
C18E C17E C22E 118.4(7) . .
C18E C17E C14E 117.1(7) . .
C22E C17E C14E 124.5(8) . .
C21E C22E C17E 119.6(10) . .
C21E C22E H22E 120.2 . .
C17E C22E H22E 120.2 . .
C20E C21E C22E 119.2(10) . .
C20E C21E C23E 122.1(13) . .
C22E C21E C23E 118.6(12) . .
C19E C20E C21E 122.0(10) . .
C19E C20E H20E 119.0 . .
C21E C20E H20E 119.0 . .
C25E C23E C26E 113.0(18) . .
C25E C23E C24E 107.5(18) . .
C26E C23E C24E 106.0(15) . .
C25E C23E C21E 108(2) . .
C26E C23E C21E 115.4(19) . .
C24E C23E C21E 106.3(16) . .
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 131.1(7) . .
C15E C14E H14E 114.5 . .
C17E C14E H14E 114.5 . .
C14E C15E C16E 125.7(8) . .
C14E C15E C6E 124.0(6) . .
C16E C15E C6E 110.2(8) . .
N2E C16E C15E 159.3(17) . .
C7E C6E C5E 120.4(7) . .
C7E C6E C15E 119.0(7) . .
C5E C6E C15E 120.6(6) . .
C6E C5E C4E 121.7(6) . .
C6E C5E H5E 119.1 . .
C4E C5E H5E 119.1 . .
C5E C4E C9E 116.6(7) . .
C5E C4E C1E 116.4(6) . .
C9E C4E C1E 127.0(8) . .
C8E C9E C4E 121.4(10) . .
C8E C9E H9E 119.3 . .
C4E C9E H9E 119.3 . .
C9E C8E C7E 119.0(10) . .
C9E C8E C10E 122.8(12) . .
C7E C8E C10E 118.1(12) . .
C6E C7E C8E 120.8(9) . .
C6E C7E H7E 119.6 . .
C8E C7E H7E 119.6 . .
C11E C10E C12E 116.4(15) . .
C11E C10E C8E 113.5(18) . .
C12E C10E C8E 109(2) . .
C11E C10E C13E 106.9(14) . .
C12E C10E C13E 103.3(14) . .
C8E C10E C13E 107.0(13) . .
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 . .
C74 N6 C70 116.0(8) . .
C74 N6 C78 119.3(9) . .
C70 N6 C78 106.8(8) . .
C74 N6 C66 101.9(8) . .
C70 N6 C66 105.2(8) . .
C78 N6 C66 106.1(8) . .
C67 C66 N6 127.1(12) . .
C67 C66 H66A 105.5 . .
N6 C66 H66A 105.5 . .
C67 C66 H66B 105.5 . .
N6 C66 H66B 105.5 . .
H66A C66 H66B 106.1 . .
C66 C67 C68 116.4(14) . .
C66 C67 H67A 108.2 . .
C68 C67 H67A 108.2 . .
C66 C67 H67B 108.2 . .
C68 C67 H67B 108.2 . .
H67A C67 H67B 107.3 . .
C69 C68 C67 119.2(17) . .
C69 C68 H68A 107.5 . .
C67 C68 H68A 107.5 . .
C69 C68 H68B 107.5 . .
C67 C68 H68B 107.5 . .
H68A C68 H68B 107.0 . .
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 . .
N6 C70 C71 106.7(10) . .
N6 C70 H70A 110.4 . .
C71 C70 H70A 110.4 . .
N6 C70 H70B 110.4 . .
C71 C70 H70B 110.4 . .
H70A C70 H70B 108.6 . .
C70 C71 C72 99.6(12) . .
C70 C71 H71A 111.8 . .
C72 C71 H71A 111.8 . .
C70 C71 H71B 111.8 . .
C72 C71 H71B 111.8 . .
H71A C71 H71B 109.6 . .
C73 C72 C71 101.2(13) . .
C73 C72 H72A 111.5 . .
C71 C72 H72A 111.5 . .
C73 C72 H72B 111.5 . .
C71 C72 H72B 111.5 . .
H72A C72 H72B 109.4 . .
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 . .
C75 C74 N6 119.6(10) . .
C75 C74 H74A 107.4 . .
N6 C74 H74A 107.4 . .
C75 C74 H74B 107.4 . .
N6 C74 H74B 107.4 . .
H74A C74 H74B 107.0 . .
C74 C75 C76 94.6(10) . .
C74 C75 H75A 112.8 . .
C76 C75 H75A 112.8 . .
C74 C75 H75B 112.8 . .
C76 C75 H75B 112.8 . .
H75A C75 H75B 110.3 . .
C77 C76 C75 100.3(11) . .
C77 C76 H76A 111.7 . .
C75 C76 H76A 111.7 . .
C77 C76 H76B 111.7 . .
C75 C76 H76B 111.7 . .
H76A C76 H76B 109.5 . .
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 . .
C79 C78 N6 117.9(10) . .
C79 C78 H78A 107.8 . .
N6 C78 H78A 107.8 . .
C79 C78 H78B 107.8 . .
N6 C78 H78B 107.8 . .
H78A C78 H78B 107.2 . .
C78 C79 C80 101.4(11) . .
C78 C79 H79A 111.5 . .
C80 C79 H79A 111.5 . .
C78 C79 H79B 111.5 . .
C80 C79 H79B 111.5 . .
H79A C79 H79B 109.3 . .
C81 C80 C79 96.2(15) . .
C81 C80 H80A 112.5 . .
C79 C80 H80A 112.5 . .
C81 C80 H80B 112.5 . .
C79 C80 H80B 112.5 . .
H80A C80 H80B 110.0 . .
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 . .
C66D N6D C74D 103.9(9) . .
C66D N6D C78D 119.8(9) . .
C74D N6D C78D 118.4(8) . .
C66D N6D C70D 117.5(8) . .
C74D N6D C70D 109.2(8) . .
C78D N6D C70D 87.8(8) . .
N6D C66D C67D 105.0(10) . .
N6D C66D H66C 110.7 . .
C67D C66D H66C 110.7 . .
N6D C66D H66D 110.7 . .
C67D C66D H66D 110.7 . .
H66C C66D H66D 108.8 . .
C66D C67D C68D 108.9(14) . .
C66D C67D H67C 109.9 . .
C68D C67D H67C 109.9 . .
C66D C67D H67D 109.9 . .
C68D C67D H67D 109.9 . .
H67C C67D H67D 108.3 . .
C69D C68D C67D 112.9(16) . .
C69D C68D H68C 109.0 . .
C67D C68D H68C 109.0 . .
C69D C68D H68D 109.0 . .
C67D C68D H68D 109.0 . .
H68C C68D H68D 107.8 . .
C68D C69D H69D 109.5 . .
C68D C69D H69E 109.5 . .
H69D C69D H69E 109.5 . .
C68D C69D H69F 109.5 . .
H69D C69D H69F 109.5 . .
H69E C69D H69F 109.5 . .
C71D C70D N6D 111.6(11) . .
C71D C70D H70C 109.3 . .
N6D C70D H70C 109.3 . .
C71D C70D H70D 109.3 . .
N6D C70D H70D 109.3 . .
H70C C70D H70D 108.0 . .
C70D C71D C72D 107.0(15) . .
C70D C71D H71C 110.3 . .
C72D C71D H71C 110.3 . .
C70D C71D H71D 110.3 . .
C72D C71D H71D 110.3 . .
H71C C71D H71D 108.6 . .
C73D C72D C71D 99.1(13) . .
C73D C72D H72C 112.0 . .
C71D C72D H72C 112.0 . .
C73D C72D H72D 112.0 . .
C71D C72D H72D 112.0 . .
H72C C72D H72D 109.6 . .
C72D C73D H73D 109.5 . .
C72D C73D H73E 109.5 . .
H73D C73D H73E 109.5 . .
C72D C73D H73F 109.5 . .
H73D C73D H73F 109.5 . .
H73E C73D H73F 109.5 . .
C75D C74D N6D 120.6(11) . .
C75D C74D H74C 107.2 . .
N6D C74D H74C 107.2 . .
C75D C74D H74D 107.2 . .
N6D C74D H74D 107.2 . .
H74C C74D H74D 106.8 . .
C74D C75D C76D 105.6(12) . .
C74D C75D H75C 110.6 . .
C76D C75D H75C 110.6 . .
C74D C75D H75D 110.6 . .
C76D C75D H75D 110.6 . .
H75C C75D H75D 108.8 . .
C77D C76D C75D 89.9(10) . .
C77D C76D H76C 113.7 . .
C75D C76D H76C 113.7 . .
C77D C76D H76D 113.7 . .
C75D C76D H76D 113.7 . .
H76C C76D H76D 110.9 . .
C76D C77D H77D 109.5 . .
C76D C77D H77E 109.5 . .
H77D C77D H77E 109.5 . .
C76D C77D H77F 109.5 . .
H77D C77D H77F 109.5 . .
H77E C77D H77F 109.5 . .
C79D C78D N6D 126.0(12) . .
C79D C78D H78C 105.8 . .
N6D C78D H78C 105.8 . .
C79D C78D H78D 105.8 . .
N6D C78D H78D 105.8 . .
H78C C78D H78D 106.2 . .
C78D C79D C80D 107.8(13) . .
C78D C79D H79C 110.1 . .
C80D C79D H79C 110.1 . .
C78D C79D H79D 110.1 . .
C80D C79D H79D 110.1 . .
H79C C79D H79D 108.5 . .
C81D C80D C79D 108.2(16) . .
C81D C80D H80C 110.1 . .
C79D C80D H80C 110.1 . .
C81D C80D H80D 110.1 . .
C79D C80D H80D 110.1 . .
H80C C80D H80D 108.4 . .
C80D C81D H81D 109.5 . .
C80D C81D H81E 109.5 . .
H81D C81D H81E 109.5 . .
C80D C81D H81F 109.5 . .
H81D C81D H81F 109.5 . .
H81E C81D H81F 109.5 . .
C94 N7 C86 109.5(3) . .
C94 N7 C82 107.8(3) . .
C86 N7 C82 111.4(3) . .
C94 N7 C90 110.6(3) . .
C86 N7 C90 107.5(3) . .
C82 N7 C90 110.1(3) . .
C83 C82 N7 116.9(4) . .
C83 C82 H82A 108.1 . .
N7 C82 H82A 108.1 . .
C83 C82 H82B 108.1 . .
N7 C82 H82B 108.1 . .
H82A C82 H82B 107.3 . .
C82 C83 C84 119.6(6) . .
C82 C83 C84D 107.7(6) . .
C82 C83 H83C 110.2 . .
C84D C83 H83C 110.2 . .
C82 C83 H83D 110.2 . .
C84D C83 H83D 110.2 . .
H83C C83 H83D 108.5 . .
C82 C83 H83A 107.4 . .
C84 C83 H83A 107.4 . .
C82 C83 H83B 107.4 . .
C84 C83 H83B 107.4 . .
H83A C83 H83B 106.9 . .
C85 C84 C83 122.1(8) . .
C85 C84 H84A 106.8 . .
C83 C84 H84A 106.8 . .
C85 C84 H84B 106.8 . .
C83 C84 H84B 106.8 . .
H84A C84 H84B 106.6 . .
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 . .
C85D C84D C83 112.7(14) . .
C85D C84D H84C 109.0 . .
C83 C84D H84C 109.0 . .
C85D C84D H84D 109.0 . .
C83 C84D H84D 109.0 . .
H84C C84D H84D 107.8 . .
C84D C85D H85D 109.5 . .
C84D C85D H85E 109.5 . .
H85D C85D H85E 109.5 . .
C84D C85D H85F 109.5 . .
H85D C85D H85F 109.5 . .
H85E C85D H85F 109.5 . .
N7 C86 C87 115.2(4) . .
N7 C86 H86A 108.5 . .
C87 C86 H86A 108.5 . .
N7 C86 H86B 108.5 . .
C87 C86 H86B 108.5 . .
H86A C86 H86B 107.5 . .
C88 C87 C86 111.4(5) . .
C88 C87 H87A 109.4 . .
C86 C87 H87A 109.4 . .
C88 C87 H87B 109.4 . .
C86 C87 H87B 109.4 . .
H87A C87 H87B 108.0 . .
C87 C88 C89 112.3(6) . .
C87 C88 H88A 109.1 . .
C89 C88 H88A 109.1 . .
C87 C88 H88B 109.1 . .
C89 C88 H88B 109.1 . .
H88A C88 H88B 107.9 . .
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 115.9(3) . .
C91 C90 H90A 108.3 . .
N7 C90 H90A 108.3 . .
C91 C90 H90B 108.3 . .
N7 C90 H90B 108.3 . .
H90A C90 H90B 107.4 . .
C90 C91 C92 110.2(3) . .
C90 C91 H91A 109.6 . .
C92 C91 H91A 109.6 . .
C90 C91 H91B 109.6 . .
C92 C91 H91B 109.6 . .
H91A C91 H91B 108.1 . .
C93 C92 C91 111.8(4) . .
C93 C92 H92A 109.3 . .
C91 C92 H92A 109.3 . .
C93 C92 H92B 109.3 . .
C91 C92 H92B 109.3 . .
H92A C92 H92B 107.9 . .
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 114.8(4) . .
C95 C94 H94A 108.6 . .
N7 C94 H94A 108.6 . .
C95 C94 H94B 108.6 . .
N7 C94 H94B 108.6 . .
H94A C94 H94B 107.5 . .
C94 C95 C96 110.5(6) . .
C94 C95 H95A 109.6 . .
C96 C95 H95A 109.6 . .
C94 C95 H95B 109.6 . .
C96 C95 H95B 109.6 . .
H95A C95 H95B 108.1 . .
C97 C96 C95 113.4(10) . .
C97 C96 H96A 108.9 . .
C95 C96 H96A 108.9 . .
C97 C96 H96B 108.9 . .
C95 C96 H96B 108.9 . .
H96A C96 H96B 107.7 . .
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 . .
C110 N8 C106 110.5(2) . .
C110 N8 C102 107.3(2) . .
C106 N8 C102 110.6(3) . .
C110 N8 C98 111.3(3) . .
C106 N8 C98 106.9(2) . .
C102 N8 C98 110.2(3) . .
C99 C98 N8 115.6(3) . .
C99 C98 H98A 108.4 . .
N8 C98 H98A 108.4 . .
C99 C98 H98B 108.4 . .
N8 C98 H98B 108.4 . .
H98A C98 H98B 107.4 . .
C98 C99 C100 110.9(3) . .
C98 C99 H99A 109.5 . .
C100 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
C100 C99 H99B 109.5 . .
H99A C99 H99B 108.0 . .
C101 C100 C99 114.4(4) . .
C101 C100 H00A 108.7 . .
C99 C100 H00A 108.7 . .
C101 C100 H00B 108.7 . .
C99 C100 H00B 108.7 . .
H00A C100 H00B 107.6 . .
C100 C101 H01A 109.5 . .
C100 C101 H01B 109.5 . .
H01A C101 H01B 109.5 . .
C100 C101 H01C 109.5 . .
H01A C101 H01C 109.5 . .
H01B C101 H01C 109.5 . .
C103 C102 N8 114.5(3) . .
C103 C102 H02A 108.6 . .
N8 C102 H02A 108.6 . .
C103 C102 H02B 108.6 . .
N8 C102 H02B 108.6 . .
H02A C102 H02B 107.6 . .
C102 C103 C04 111.9(4) . .
C102 C103 H03A 109.2 . .
C04 C103 H03A 109.2 . .
C102 C103 H03B 109.2 . .
C04 C103 H03B 109.2 . .
H03A C103 H03B 107.9 . .
C105 C04 C103 113.4(4) . .
C105 C04 H04A 108.9 . .
C103 C04 H04A 108.9 . .
C105 C04 H04B 108.9 . .
C103 C04 H04B 108.9 . .
H04A C04 H04B 107.7 . .
C04 C105 H05A 109.5 . .
C04 C105 H05B 109.5 . .
H05A C105 H05B 109.5 . .
C04 C105 H05C 109.5 . .
H05A C105 H05C 109.5 . .
H05B C105 H05C 109.5 . .
C107 C106 N8 117.1(3) . .
C107 C106 H06A 108.0 . .
N8 C106 H06A 108.0 . .
C107 C106 H06B 108.0 . .
N8 C106 H06B 108.0 . .
H06A C106 H06B 107.3 . .
C106 C107 C108 110.6(3) . .
C106 C107 H07A 109.5 . .
C108 C107 H07A 109.5 . .
C106 C107 H07B 109.5 . .
C108 C107 H07B 109.5 . .
H07A C107 H07B 108.1 . .
C109 C108 C107 114.0(4) . .
C109 C108 H08A 108.7 . .
C107 C108 H08A 108.7 . .
C109 C108 H08B 108.7 . .
C107 C108 H08B 108.7 . .
H08A C108 H08B 107.6 . .
C108 C109 H09A 109.5 . .
C108 C109 H09B 109.5 . .
H09A C109 H09B 109.5 . .
C108 C109 H09C 109.5 . .
H09A C109 H09C 109.5 . .
H09B C109 H09C 109.5 . .
C111 C110 N8 115.8(3) . .
C111 C110 H10A 108.3 . .
N8 C110 H10A 108.3 . .
C111 C110 H10B 108.3 . .
N8 C110 H10B 108.3 . .
H10A C110 H10B 107.4 . .
C110 C111 C12 110.4(3) . .
C110 C111 H11M 109.6 . .
C12 C111 H11M 109.6 . .
C110 C111 H11N 109.6 . .
C12 C111 H11N 109.6 . .
H11M C111 H11N 108.1 . .
C113 C12 C111 112.4(4) . .
C113 C12 H12M 109.1 . .
C111 C12 H12M 109.1 . .
C113 C12 H12N 109.1 . .
C111 C12 H12N 109.1 . .
H12M C12 H12N 107.9 . .
C12 C113 H13M 109.5 . .
C12 C113 H13N 109.5 . .
H13M C113 H13N 109.5 . .
C12 C113 H13O 109.5 . .
H13M C113 H13O 109.5 . .
H13N C113 H13O 109.5 . .
O2 P1 O2 180.0(4) . 2_666
O2 P1 O4 64.7(3) . 2_666
O2 P1 O4 115.3(3) 2_666 2_666
O2 P1 O4 115.3(3) . .
O2 P1 O4 64.7(3) 2_666 .
O4 P1 O4 180.0(3) 2_666 .
O2 P1 O1 109.2(3) . .
O2 P1 O1 70.8(3) 2_666 .
O4 P1 O1 71.3(3) 2_666 .
O4 P1 O1 108.7(3) . .
O2 P1 O1 70.8(3) . 2_666
O2 P1 O1 109.2(3) 2_666 2_666
O4 P1 O1 108.7(3) 2_666 2_666
O4 P1 O1 71.3(3) . 2_666
O1 P1 O1 180.0 . 2_666
O2 P1 O3 108.2(2) . .
O2 P1 O3 71.8(2) 2_666 .
O4 P1 O3 72.6(3) 2_666 .
O4 P1 O3 107.4(3) . .
O1 P1 O3 107.7(3) . .
O1 P1 O3 72.3(3) 2_666 .
O2 P1 O3 71.8(2) . 2_666
O2 P1 O3 108.2(2) 2_666 2_666
O4 P1 O3 107.4(3) 2_666 2_666
O4 P1 O3 72.6(3) . 2_666
O1 P1 O3 72.3(3) . 2_666
O1 P1 O3 107.7(3) 2_666 2_666
O3 P1 O3 180.0(3) . 2_666
P1 O1 O2 52.6(2) . 2_666
P1 O1 O4 52.5(2) . 2_666
O2 O1 O4 90.3(3) 2_666 2_666
P1 O1 H1 109.5 . .
O2 O1 H1 61.4 2_666 .
O4 O1 H1 149.1 2_666 .
P1 O2 O4 57.8(2) . 2_666
P1 O2 O1 56.7(2) . 2_666
O4 O2 O1 95.1(3) 2_666 2_666
P1 O2 O3 56.3(2) . 2_666
O4 O2 O3 93.4(4) 2_666 2_666
O1 O2 O3 90.6(3) 2_666 2_666
P1 O2 H2 109.5 . .
O4 O2 H2 66.5 2_666 .
O1 O2 H2 161.6 2_666 .
O3 O2 H2 90.1 2_666 .
P1 O3 O2 51.9(2) . 2_666
P1 O3 H3 109.5 . .
O2 O3 H3 59.1 2_666 .
P1 O4 O2 57.5(2) . 2_666
P1 O4 O1 56.2(2) . 2_666
O2 O4 O1 94.8(4) 2_666 2_666
P1 O4 H4 109.5 . .
O2 O4 H4 111.0 2_666 .
O1 O4 H4 56.5 2_666 .
O6 P2 O7 108.61(18) . .
O6 P2 O5 110.29(14) . .
O7 P2 O5 110.13(19) . .
O6 P2 O8 111.28(19) . .
O7 P2 O8 108.15(17) . .
O5 P2 O8 108.35(18) . .
P2 O5 H5 109.5 . .
P2 O6 H6 109.5 . .
P2 O7 H7 109.5 . .
P2 O8 H8 109.5 . .
O12 P3 O11 113.9(2) . .
O12 P3 O10 109.5(3) . .
O11 P3 O10 110.5(3) . .
O12 P3 O9 106.1(2) . .
O11 P3 O9 109.6(2) . .
O10 P3 O9 107.0(3) . .
P3 O9 H9 109.5 . .
P3 O10 H10 109.5 . .
P3 O11 H11 109.5 . .
P3 O12 H12 109.5 . .
O11D P3D O10D 115.0(3) . .
O11D P3D O9D 110.1(2) . .
O10D P3D O9D 108.8(3) . .
O11D P3D O12D 109.9(3) . .
O10D P3D O12D 108.2(3) . .
O9D P3D O12D 104.3(2) . .
P3D O9D H9P 109.5 . .
P3D O10D H0P 109.5 . .
P3D O11D H1P 109.5 . .
P3D O12D H2P 109.5 . .
O15 P4 O13 113.8(4) . .
O15 P4 O14 112.5(3) . .
O13 P4 O14 110.6(4) . .
O15 P4 O16 106.0(3) . .
O13 P4 O16 107.4(3) . .
O14 P4 O16 106.1(3) . .
P4 O13 H3P 109.5 . .
P4 O14 H4P 109.5 . .
P4 O15 H5P 109.5 . .
P4 O16 H6P 109.5 . .
O15D P4D O14D 112.3(3) . .
O15D P4D O16D 110.6(4) . .
O14D P4D O16D 109.5(4) . .
O15D P4D O13D 108.8(4) . .
O14D P4D O13D 108.4(3) . .
O16D P4D O13D 107.2(3) . .
P4D O13D H3Q 109.5 . .
P4D O14D H4Q 109.5 . .
P4D O15D H5Q 109.5 . .
P4D O16D H6Q 109.5 . .
Cl3 C1S Cl1 110.9(2) . .
Cl3 C1S Cl2 111.1(3) . .
Cl1 C1S Cl2 110.37(19) . .
Cl3 C1S H1S 108.1 . .
Cl1 C1S H1S 108.1 . .
Cl2 C1S H1S 108.1 . .
Cl4 C2S Cl5 109.0(9) . .
Cl4 C2S Cl6 109.9(6) . .
Cl5 C2S Cl6 110.1(9) . .
Cl4 C2S H2S 109.3 . .
Cl5 C2S H2S 109.3 . .
Cl6 C2S H2S 109.3 . .
Cl5D C2SD Cl4D 111.4(14) . .
Cl5D C2SD Cl6D 112.2(13) . .
Cl4D C2SD Cl6D 107.0(9) . .
Cl5D C2SD H2SD 108.7 . .
Cl4D C2SD H2SD 108.7 . .
Cl6D C2SD H2SD 108.7 . .
Cl9 C3S Cl8 116.7(10) . .
Cl9 C3S Cl7 122.3(11) . .
Cl8 C3S Cl7 119.0(11) . .
Cl9 C3S H3S 94.8 . .
Cl8 C3S H3S 94.8 . .
Cl7 C3S H3S 94.8 . .
C5S C4S H4SA 109.5 . .
C5S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C5S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
O1S C5S C4S 107.1(12) . .
O1S C5S H5SA 110.3 . .
C4S C5S H5SA 110.3 . .
O1S C5S H5SB 110.3 . .
C4S C5S H5SB 110.3 . .
H5SA C5S H5SB 108.6 . .
C5S O1S C6S 108.3(11) . .
O1S C6S C7S 109.0(10) . .
O1S C6S H6SA 109.9 . .
C7S C6S H6SA 109.9 . .
O1S C6S H6SB 109.9 . .
C7S C6S H6SB 109.9 . .
H6SA C6S H6SB 108.3 . .
C6S C7S H7SA 109.5 . .
C6S C7S H7SB 109.5 . .
H7SA C7S H7SB 109.5 . .
C6S C7S H7SC 109.5 . .
H7SA C7S H7SC 109.5 . .
H7SB C7S H7SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.346(6) .
C1A C58A 1.452(6) .
C1A H1A 0.9500 .
C2A C3A 1.432(7) .
C2A C4A 1.496(6) .
C3A N1A 1.179(7) .
C4A C5A 1.387(6) .
C4A C9A 1.389(7) .
C5A C6A 1.392(6) .
C5A H5A 0.9500 .
C6A C7A 1.425(7) .
C6A C14A 1.465(7) .
C7A C8A 1.386(8) .
C7A H7A 0.9500 .
C8A C9A 1.389(8) .
C8A C10A 1.548(8) .
C9A H9A 0.9500 .
C10A C12A 1.511(13) .
C10A C11A 1.518(12) .
C10A C13A 1.526(13) .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C14A C15A 1.344(7) .
C14A H14A 0.9500 .
C15A C16A 1.407(7) .
C15A C17A 1.492(6) .
C16A N2A 1.192(8) .
C17A C18A 1.391(6) .
C17A C22A 1.397(7) .
C18A C19A 1.401(7) .
C18A H18A 0.9500 .
C19A C20A 1.414(8) .
C19A C27A 1.447(7) .
C20A C21A 1.388(8) .
C20A H20A 0.9500 .
C21A C22A 1.389(8) .
C21A C23A 1.539(8) .
C22A H22A 0.9500 .
C23A C24A 1.524(11) .
C23A C25A 1.535(11) .
C23A C26A 1.549(11) .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C27A C28A 1.349(6) .
C27A H27A 0.9500 .
C28A C29A 1.414(7) .
C28A C30A 1.490(6) .
C29A N3A 1.195(10) .
C30A C31A 1.397(6) .
C30A C35A 1.398(6) .
C31A C32A 1.393(6) .
C31A H31A 0.9500 .
C32A C33A 1.408(6) .
C32A C40A 1.451(6) .
C33A C34A 1.378(7) .
C33A H33A 0.9500 .
C34A C35A 1.397(7) .
C34A C36A 1.545(8) .
C35A H35A 0.9500 .
C36A C38A 1.517(11) .
C36A C39A 1.529(12) .
C36A C37A 1.533(12) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C39A H39A 0.9800 .
C39A H39B 0.9800 .
C39A H39C 0.9800 .
C40A C41A 1.344(6) .
C40A H40A 0.9500 .
C41A C42A 1.405(7) .
C41A C43A 1.489(6) .
C42A N4A 1.193(8) .
C43A C48A 1.390(7) .
C43A C44A 1.392(6) .
C44A C45A 1.389(6) .
C44A H44A 0.9500 .
C45A C46A 1.412(7) .
C45A C53A 1.459(6) .
C46A C47A 1.391(7) .
C46A H46A 0.9500 .
C47A C48A 1.385(7) .
C47A C49A 1.550(8) .
C48A H48A 0.9500 .
C49A C50A 1.500(9) .
C49A C51A 1.511(10) .
C49A C52A 1.522(11) .
C50A H50A 0.9800 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
C53A C54A 1.340(6) .
C53A H53A 0.9500 .
C54A C55A 1.419(7) .
C54A C56A 1.499(6) .
C55A N5A 1.189(8) .
C56A C61A 1.381(7) .
C56A C57A 1.383(6) .
C57A C58A 1.392(6) .
C57A H57A 0.9500 .
C58A C59A 1.411(7) .
C59A C60A 1.385(8) .
C59A H59A 0.9500 .
C60A C61A 1.388(7) .
C60A C62A 1.545(8) .
C61A H61A 0.9500 .
C62A C63A 1.518(12) .
C62A C64A 1.519(12) .
C62A C65A 1.532(12) .
C63A H63A 0.9800 .
C63A H63B 0.9800 .
C63A H63C 0.9800 .
C64A H64A 0.9800 .
C64A H64B 0.9800 .
C64A H64C 0.9800 .
C65A H65A 0.9800 .
C65A H65B 0.9800 .
C65A H65C 0.9800 .
C1D C2D 1.339(9) .
C1D C4D 1.467(12) .
C1D H1D 0.9500 .
C2D C3D 1.420(10) .
C2D C58D 1.487(9) .
C3D N1D 1.189(12) .
C58D C59D 1.373(11) .
C58D C57D 1.392(9) .
C57D C56D 1.398(10) .
C57D H57D 0.9500 .
C56D C61D 1.427(11) .
C56D C53D 1.437(11) .
C61D C60D 1.382(12) .
C61D H61D 0.9500 .
C60D C59D 1.391(12) .
C60D C62D 1.547(12) .
C59D H59D 0.9500 .
C62D C64D 1.52(2) .
C62D C65D 1.52(2) .
C62D C63D 1.52(2) .
C63D H63G 0.9800 .
C63D H63H 0.9800 .
C63D H63I 0.9800 .
C64D H64G 0.9800 .
C64D H64H 0.9800 .
C64D H64I 0.9800 .
C65D H65G 0.9800 .
C65D H65H 0.9800 .
C65D H65I 0.9800 .
C53D C54D 1.347(9) .
C53D H53D 0.9500 .
C54D C55D 1.414(11) .
C54D C45D 1.491(9) .
C55D N5D 1.200(12) .
C45D C44D 1.381(9) .
C45D C46D 1.394(10) .
C44D C43D 1.391(10) .
C44D H44D 0.9500 .
C43D C48D 1.424(11) .
C43D C40D 1.442(12) .
C48D C47D 1.384(12) .
C48D H48D 0.9500 .
C47D C46D 1.391(12) .
C47D C49D 1.551(12) .
C46D H46D 0.9500 .
C49D C51D 1.502(15) .
C49D C52D 1.517(16) .
C49D C50D 1.527(15) .
C50D H50G 0.9800 .
C50D H50H 0.9800 .
C50D H50I 0.9800 .
C51D H51G 0.9800 .
C51D H51H 0.9800 .
C51D H51I 0.9800 .
C52D H52G 0.9800 .
C52D H52H 0.9800 .
C52D H52I 0.9800 .
C40D C41D 1.328(9) .
C40D H40D 0.9500 .
C41D C42D 1.415(11) .
C41D C32D 1.497(10) .
C42D N4D 1.211(13) .
C32D C33D 1.380(10) .
C32D C31D 1.381(9) .
C31D C30D 1.378(10) .
C31D H31D 0.9500 .
C30D C27D 1.431(12) .
C30D C35D 1.438(11) .
C35D C34D 1.390(12) .
C35D H35D 0.9500 .
C34D C33D 1.386(12) .
C34D C36D 1.548(12) .
C33D H33D 0.9500 .
C36D C38D 1.54(2) .
C36D C39D 1.55(2) .
C36D C37D 1.559(19) .
C37D H37G 0.9800 .
C37D H37H 0.9800 .
C37D H37I 0.9800 .
C38D H38G 0.9800 .
C38D H38H 0.9800 .
C38D H38I 0.9800 .
C39D H39G 0.9800 .
C39D H39H 0.9800 .
C39D H39I 0.9800 .
C27D C28D 1.330(10) .
C27D H27D 0.9500 .
C28D C29D 1.416(11) .
C28D C19D 1.512(10) .
C29D N3D 1.190(14) .
C19D C20D 1.379(12) .
C19D C18D 1.387(10) .
C18D C17D 1.379(10) .
C18D H18D 0.9500 .
C17D C22D 1.417(11) .
C17D C14D 1.457(12) .
C22D C21D 1.388(13) .
C22D H22D 0.9500 .
C21D C20D 1.399(13) .
C21D C23D 1.544(12) .
C20D H20D 0.9500 .
C23D C24D 1.517(18) .
C23D C26D 1.535(19) .
C23D C25D 1.538(18) .
C24D H24G 0.9800 .
C24D H24H 0.9800 .
C24D H24I 0.9800 .
C25D H25G 0.9800 .
C25D H25H 0.9800 .
C25D H25I 0.9800 .
C26D H26G 0.9800 .
C26D H26H 0.9800 .
C26D H26I 0.9800 .
C14D C15D 1.324(10) .
C14D H14D 0.9500 .
C15D C16D 1.419(11) .
C15D C6D 1.504(10) .
C16D N2D 1.197(12) .
C6D C7D 1.384(11) .
C6D C5D 1.388(9) .
C5D C4D 1.373(10) .
C5D H5D 0.9500 .
C4D C9D 1.430(12) .
C9D C8D 1.385(12) .
C9D H9D 0.9500 .
C8D C7D 1.389(12) .
C8D C10D 1.549(12) .
C7D H7D 0.9500 .
C10D C12D 1.55(2) .
C10D C11D 1.55(2) .
C10D C13D 1.56(2) .
C11D H11G 0.9800 .
C11D H11H 0.9800 .
C11D H11I 0.9800 .
C12D H12G 0.9800 .
C12D H12H 0.9800 .
C12D H12I 0.9800 .
C13D H13G 0.9800 .
C13D H13H 0.9800 .
C13D H13I 0.9800 .
C1B C2B 1.348(6) .
C1B C58B 1.460(7) .
C1B H1B 0.9500 .
C2B C3B 1.440(8) .
C2B C4B 1.486(7) .
C3B N1B 1.161(9) .
C4B C9B 1.381(8) .
C4B C5B 1.393(6) .
C5B C6B 1.382(6) .
C5B H5B 0.9500 .
C6B C7B 1.427(8) .
C6B C14B 1.454(7) .
C7B C8B 1.384(10) .
C7B H7B 0.9500 .
C8B C9B 1.390(10) .
C8B C10B 1.538(9) .
C9B H9B 0.9500 .
C10B C12B 1.515(14) .
C10B C13B 1.531(14) .
C10B C11B 1.540(13) .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C14B C15B 1.348(7) .
C14B H14B 0.9500 .
C15B C16B 1.434(8) .
C15B C17B 1.500(7) .
C16B N2B 1.178(9) .
C17B C22B 1.376(8) .
C17B C18B 1.400(7) .
C18B C19B 1.385(7) .
C18B H18B 0.9500 .
C19B C20B 1.435(9) .
C19B C27B 1.445(8) .
C20B C21B 1.377(10) .
C20B H20B 0.9500 .
C21B C22B 1.402(11) .
C21B C23B 1.545(9) .
C22B H22B 0.9500 .
C23B C26B 1.511(14) .
C23B C25B 1.516(15) .
C23B C24B 1.540(14) .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C27B C28B 1.349(6) .
C27B H27B 0.9500 .
C28B C29B 1.419(8) .
C28B C30B 1.492(7) .
C29B N3B 1.185(9) .
C30B C35B 1.385(8) .
C30B C31B 1.386(6) .
C31B C32B 1.384(7) .
C31B H31B 0.9500 .
C32B C33B 1.431(8) .
C32B C40B 1.458(7) .
C33B C34B 1.390(9) .
C33B H33B 0.9500 .
C34B C35B 1.388(10) .
C34B C36B 1.546(9) .
C35B H35B 0.9500 .
C36B C39B 1.525(16) .
C36B C37B 1.533(16) .
C36B C38B 1.536(16) .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
C40B C41B 1.339(7) .
C40B H40B 0.9500 .
C41B C42B 1.412(8) .
C41B C43B 1.488(7) .
C42B N4B 1.172(10) .
C43B C48B 1.372(8) .
C43B C44B 1.392(6) .
C44B C45B 1.408(7) .
C44B H44B 0.9500 .
C45B C46B 1.422(8) .
C45B C53B 1.457(7) .
C46B C47B 1.380(9) .
C46B H46B 0.9500 .
C47B C48B 1.396(9) .
C47B C49B 1.545(9) .
C48B H48B 0.9500 .
C49B C52B 1.532(12) .
C49B C50B 1.554(13) .
C49B C51B 1.564(13) .
C50B H50D 0.9800 .
C50B H50E 0.9800 .
C50B H50F 0.9800 .
C51B H51D 0.9800 .
C51B H51E 0.9800 .
C51B H51F 0.9800 .
C52B H52D 0.9800 .
C52B H52E 0.9800 .
C52B H52F 0.9800 .
C53B C54B 1.355(6) .
C53B H53B 0.9500 .
C54B C55B 1.454(8) .
C54B C56B 1.491(7) .
C55B N5B 1.198(8) .
C56B C61B 1.373(8) .
C56B C57B 1.394(6) .
C57B C58B 1.391(7) .
C57B H57B 0.9500 .
C58B C59B 1.434(8) .
C59B C60B 1.378(9) .
C59B H59B 0.9500 .
C60B C61B 1.400(10) .
C60B C62B 1.546(9) .
C61B H61B 0.9500 .
C62B C63B 1.539(18) .
C62B C65B 1.543(17) .
C62B C64B 1.548(17) .
C63B H63D 0.9800 .
C63B H63E 0.9800 .
C63B H63F 0.9800 .
C64B H64D 0.9800 .
C64B H64E 0.9800 .
C64B H64F 0.9800 .
C65B H65D 0.9800 .
C65B H65E 0.9800 .
C65B H65F 0.9800 .
C1E C2E 1.346(8) .
C1E C4E 1.443(10) .
C1E H1E 0.9500 .
C2E C3E 1.424(9) .
C2E C58E 1.505(8) .
C3E N1E 1.168(11) .
C58E C59E 1.371(10) .
C58E C57E 1.391(8) .
C57E C56E 1.383(8) .
C57E H57E 0.9500 .
C56E C61E 1.438(10) .
C56E C53E 1.452(9) .
C61E C60E 1.387(12) .
C61E H61E 0.9500 .
C60E C59E 1.389(12) .
C60E C62E 1.546(11) .
C59E H59E 0.9500 .
C62E C65E 1.51(2) .
C62E C64E 1.52(3) .
C62E C63E 1.53(2) .
C63E H63J 0.9800 .
C63E H63K 0.9800 .
C63E H63L 0.9800 .
C64E H64J 0.9800 .
C64E H64K 0.9800 .
C64E H64L 0.9800 .
C65E H65J 0.9800 .
C65E H65K 0.9800 .
C65E H65L 0.9800 .
C53E C54E 1.329(8) .
C53E H53E 0.9500 .
C54E C55E 1.443(9) .
C54E C45E 1.505(8) .
C55E N5E 1.217(11) .
C45E C46E 1.370(10) .
C45E C44E 1.385(8) .
C44E C43E 1.388(8) .
C44E H44E 0.9500 .
C43E C48E 1.435(11) .
C43E C40E 1.456(9) .
C48E C47E 1.392(11) .
C48E H48E 0.9500 .
C47E C46E 1.396(12) .
C47E C49E 1.546(11) .
C46E H46E 0.9500 .
C49E C50E 1.45(2) .
C49E C51E 1.53(2) .
C49E C52E 1.56(2) .
C50E H50J 0.9800 .
C50E H50K 0.9800 .
C50E H50L 0.9800 .
C51E H51J 0.9800 .
C51E H51K 0.9800 .
C51E H51L 0.9800 .
C52E H52J 0.9800 .
C52E H52K 0.9800 .
C52E H52L 0.9800 .
C40E C41E 1.343(8) .
C40E H40E 0.9500 .
C41E C42E 1.413(10) .
C41E C32E 1.500(8) .
C42E N4E 1.182(13) .
C32E C33E 1.388(9) .
C32E C31E 1.393(8) .
C31E C30E 1.380(8) .
C31E H31E 0.9500 .
C30E C35E 1.431(10) .
C30E C27E 1.444(9) .
C35E C34E 1.389(12) .
C35E H35E 0.9500 .
C34E C33E 1.398(12) .
C34E C36E 1.546(11) .
C33E H33E 0.9500 .
C36E C38E 1.50(3) .
C36E C37E 1.54(2) .
C36E C39E 1.55(2) .
C37E H37J 0.9800 .
C37E H37K 0.9800 .
C37E H37L 0.9800 .
C38E H38J 0.9800 .
C38E H38K 0.9800 .
C38E H38L 0.9800 .
C39E H39J 0.9800 .
C39E H39K 0.9800 .
C39E H39L 0.9800 .
C27E C28E 1.339(8) .
C27E H27E 0.9500 .
C28E C29E 1.432(10) .
C28E C19E 1.483(8) .
C29E N3E 1.189(11) .
C19E C20E 1.376(11) .
C19E C18E 1.390(8) .
C18E C17E 1.382(9) .
C18E H18E 0.9500 .
C17E C22E 1.427(10) .
C17E C14E 1.468(10) .
C22E C21E 1.400(13) .
C22E H22E 0.9500 .
C21E C20E 1.386(13) .
C21E C23E 1.546(11) .
C20E H20E 0.9500 .
C23E C25E 1.51(3) .
C23E C26E 1.52(2) .
C23E C24E 1.54(2) .
C24E H24J 0.9800 .
C24E H24K 0.9800 .
C24E H24L 0.9800 .
C25E H25J 0.9800 .
C25E H25K 0.9800 .
C25E H25L 0.9800 .
C26E H26J 0.9800 .
C26E H26K 0.9800 .
C26E H26L 0.9800 .
C14E C15E 1.339(8) .
C14E H14E 0.9500 .
C15E C16E 1.418(9) .
C15E C6E 1.500(8) .
C16E N2E 1.199(11) .
C6E C7E 1.362(10) .
C6E C5E 1.387(8) .
C5E C4E 1.394(8) .
C5E H5E 0.9500 .
C4E C9E 1.435(10) .
C9E C8E 1.384(12) .
C9E H9E 0.9500 .
C8E C7E 1.398(13) .
C8E C10E 1.539(11) .
C7E H7E 0.9500 .
C10E C11E 1.50(2) .
C10E C12E 1.51(2) .
C10E C13E 1.57(2) .
C11E H11J 0.9800 .
C11E H11K 0.9800 .
C11E H11L 0.9800 .
C12E H12J 0.9800 .
C12E H12K 0.9800 .
C12E H12L 0.9800 .
C13E H13J 0.9800 .
C13E H13K 0.9800 .
C13E H13L 0.9800 .
N6 C74 1.474(10) .
N6 C70 1.505(11) .
N6 C78 1.527(11) .
N6 C66 1.592(12) .
C66 C67 1.423(13) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.538(15) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.448(16) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.530(16) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.645(16) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.498(17) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.460(14) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.677(14) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.470(14) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C79 1.512(14) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 C80 1.613(15) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C81 1.585(18) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
N6D C66D 1.432(11) .
N6D C74D 1.522(11) .
N6D C78D 1.530(11) .
N6D C70D 1.594(11) .
C66D C67D 1.474(14) .
C66D H66C 0.9900 .
C66D H66D 0.9900 .
C67D C68D 1.521(15) .
C67D H67C 0.9900 .
C67D H67D 0.9900 .
C68D C69D 1.456(15) .
C68D H68C 0.9900 .
C68D H68D 0.9900 .
C69D H69D 0.9800 .
C69D H69E 0.9800 .
C69D H69F 0.9800 .
C70D C71D 1.459(16) .
C70D H70C 0.9900 .
C70D H70D 0.9900 .
C71D C72D 1.617(16) .
C71D H71C 0.9900 .
C71D H71D 0.9900 .
C72D C73D 1.512(17) .
C72D H72C 0.9900 .
C72D H72D 0.9900 .
C73D H73D 0.9800 .
C73D H73E 0.9800 .
C73D H73F 0.9800 .
C74D C75D 1.337(13) .
C74D H74C 0.9900 .
C74D H74D 0.9900 .
C75D C76D 1.654(15) .
C75D H75C 0.9900 .
C75D H75D 0.9900 .
C76D C77D 1.513(14) .
C76D H76C 0.9900 .
C76D H76D 0.9900 .
C77D H77D 0.9800 .
C77D H77E 0.9800 .
C77D H77F 0.9800 .
C78D C79D 1.509(15) .
C78D H78C 0.9900 .
C78D H78D 0.9900 .
C79D C80D 1.583(15) .
C79D H79C 0.9900 .
C79D H79D 0.9900 .
C80D C81D 1.564(18) .
C80D H80C 0.9900 .
C80D H80D 0.9900 .
C81D H81D 0.9800 .
C81D H81E 0.9800 .
C81D H81F 0.9800 .
N7 C94 1.511(5) .
N7 C86 1.519(5) .
N7 C82 1.527(5) .
N7 C90 1.531(5) .
C82 C83 1.469(8) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.471(9) .
C83 C84D 1.611(13) .
C83 H83C 0.9900 .
C83 H83D 0.9900 .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.396(12) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C84D C85D 1.340(15) .
C84D H84C 0.9900 .
C84D H84D 0.9900 .
C85D H85D 0.9800 .
C85D H85E 0.9800 .
C85D H85F 0.9800 .
C86 C87 1.522(6) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.501(8) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 C89 1.534(9) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 C91 1.512(6) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C92 1.520(5) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C93 1.515(6) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 C95 1.501(7) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.549(10) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C97 1.467(14) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
N8 C110 1.519(4) .
N8 C106 1.522(4) .
N8 C102 1.524(4) .
N8 C98 1.529(4) .
C98 C99 1.504(5) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C100 1.535(6) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 C101 1.486(6) .
C100 H00A 0.9900 .
C100 H00B 0.9900 .
C101 H01A 0.9800 .
C101 H01B 0.9800 .
C101 H01C 0.9800 .
C102 C103 1.519(5) .
C102 H02A 0.9900 .
C102 H02B 0.9900 .
C103 C04 1.533(6) .
C103 H03A 0.9900 .
C103 H03B 0.9900 .
C04 C105 1.491(6) .
C04 H04A 0.9900 .
C04 H04B 0.9900 .
C105 H05A 0.9800 .
C105 H05B 0.9800 .
C105 H05C 0.9800 .
C106 C107 1.509(5) .
C106 H06A 0.9900 .
C106 H06B 0.9900 .
C107 C108 1.516(5) .
C107 H07A 0.9900 .
C107 H07B 0.9900 .
C108 C109 1.492(6) .
C108 H08A 0.9900 .
C108 H08B 0.9900 .
C109 H09A 0.9800 .
C109 H09B 0.9800 .
C109 H09C 0.9800 .
C110 C111 1.513(5) .
C110 H10A 0.9900 .
C110 H10B 0.9900 .
C111 C12 1.525(5) .
C111 H11M 0.9900 .
C111 H11N 0.9900 .
C12 C113 1.515(6) .
C12 H12M 0.9900 .
C12 H12N 0.9900 .
C113 H13M 0.9800 .
C113 H13N 0.9800 .
C113 H13O 0.9800 .
P1 O2 1.495(5) .
P1 O2 1.495(5) 2_666
P1 O4 1.501(5) 2_666
P1 O4 1.501(5) .
P1 O1 1.573(5) .
P1 O1 1.573(5) 2_666
P1 O3 1.581(5) .
P1 O3 1.581(5) 2_666
O1 O2 1.777(7) 2_666
O1 O4 1.792(7) 2_666
O1 H1 0.8400 .
O2 O4 1.603(7) 2_666
O2 O1 1.778(7) 2_666
O2 O3 1.804(7) 2_666
O2 H2 0.8400 .
O3 O2 1.804(7) 2_666
O3 H3 0.8400 .
O4 O2 1.603(7) 2_666
O4 O1 1.792(7) 2_666
O4 H4 0.8400 .
P2 O6 1.509(3) .
P2 O7 1.522(3) .
P2 O5 1.529(3) .
P2 O8 1.539(3) .
O5 H5 0.8400 .
O6 H6 0.8400 .
O7 H7 0.8400 .
O8 H8 0.8400 .
P3 O12 1.501(4) .
P3 O11 1.510(4) .
P3 O10 1.553(5) .
P3 O9 1.578(4) .
O9 H9 0.8400 .
O10 H10 0.8400 .
O11 H11 0.8400 .
O12 H12 0.8400 .
P3D O11D 1.483(5) .
P3D O10D 1.501(5) .
P3D O9D 1.564(4) .
P3D O12D 1.581(4) .
O9D H9P 0.8400 .
O10D H0P 0.8400 .
O11D H1P 0.8400 .
O12D H2P 0.8400 .
P4 O15 1.506(6) .
P4 O13 1.506(6) .
P4 O14 1.519(6) .
P4 O16 1.584(6) .
O13 H3P 0.8400 .
O14 H4P 0.8400 .
O15 H5P 0.8400 .
O16 H6P 0.8400 .
P4D O15D 1.506(6) .
P4D O14D 1.519(6) .
P4D O16D 1.556(6) .
P4D O13D 1.556(6) .
O13D H3Q 0.8400 .
O14D H4Q 0.8400 .
O15D H5Q 0.8400 .
O16D H6Q 0.8400 .
Cl1 C1S 1.754(4) .
Cl2 C1S 1.764(4) .
Cl3 C1S 1.733(4) .
C1S H1S 1.0000 .
C2S Cl4 1.736(8) .
C2S Cl5 1.751(9) .
C2S Cl6 1.753(9) .
C2S H2S 1.0000 .
C2SD Cl5D 1.733(12) .
C2SD Cl4D 1.735(12) .
C2SD Cl6D 1.743(12) .
C2SD H2SD 1.0000 .
C3S Cl9 1.629(13) .
C3S Cl8 1.654(13) .
C3S Cl7 1.661(13) .
C3S H3S 1.0000 .
C4S C5S 1.753(17) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5S O1S 1.583(17) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
O1S C6S 1.601(15) .
C6S C7S 1.681(16) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S H7SA 0.9800 .
C7S H7SB 0.9800 .
C7S H7SC 0.9800 .
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
C67 H67B O13 0.99 2.64 3.414(18) 135.2 .
C70 H70A O13 0.99 2.04 2.873(17) 140.7 .
C70 H70A O15 0.99 2.50 3.337(16) 142.3 .
C70D H70D N4E 0.99 2.62 3.54(3) 154.1 .
C83 H83B O15 0.99 2.32 3.138(10) 139.4 .
C86 H86A N3B 0.99 2.57 3.527(15) 162.4 .
C86 H86A N3E 0.99 2.49 3.42(2) 156.1 .
C91 H91B O7 0.99 2.65 3.368(5) 129.6 .
C106 H06A Cl2 0.99 2.93 3.794(3) 146.1 2_565
C107 H07A Cl1 0.99 2.98 3.852(4) 147.0 2_565
O1 H1 O5 0.84 1.71 2.523(6) 161.1 2_666
O5 H5 O2 0.84 1.77 2.581(6) 160.4 .
O5 H5 O4 0.84 2.63 3.278(5) 134.7 2_666
O6 H6 O2 0.84 2.53 3.252(5) 144.7 .
O6 H6 O3 0.84 1.94 2.521(6) 125.2 .
O6 H6 O4 0.84 1.74 2.582(6) 174.2 2_666
O9 H9 O14 0.84 1.78 2.624(7) 177.6 .
O10 H10 O13 0.84 1.66 2.482(7) 164.2 .
O14 H4P O7 0.84 1.73 2.542(7) 161.1 .
O15 H5P O8 0.84 1.65 2.480(6) 169.4 .
C1S H1S N1B 1.00 2.22 3.151(9) 153.5 .
C1S H1S N1E 1.00 2.24 3.142(12) 149.3 .
C2S H2S N2B 1.00 2.40 3.137(19) 130.0 .
C2SD H2SD N2D 1.00 2.44 3.22(2) 134.6 .
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
C58A C1A C2A C3A 2.6(13) . .
C58A C1A C2A C4A -178.2(5) . .
C1A C2A C4A C5A 10.1(8) . .
C3A C2A C4A C5A -170.6(9) . .
C1A C2A C4A C9A -169.7(7) . .
C3A C2A C4A C9A 9.6(11) . .
C9A C4A C5A C6A -0.3(9) . .
C2A C4A C5A C6A 179.8(5) . .
C4A C5A C6A C7A 1.5(9) . .
C4A C5A C6A C14A 177.4(5) . .
C5A C6A C7A C8A -1.6(15) . .
C14A C6A C7A C8A -177.1(11) . .
C6A C7A C8A C9A 0(2) . .
C6A C7A C8A C10A -178.9(13) . .
C5A C4A C9A C8A -0.9(15) . .
C2A C4A C9A C8A 179.0(11) . .
C7A C8A C9A C4A 1(2) . .
C10A C8A C9A C4A -179.9(13) . .
C7A C8A C10A C12A -46.9(19) . .
C9A C8A C10A C12A 133.8(16) . .
C7A C8A C10A C11A -168.3(14) . .
C9A C8A C10A C11A 12(2) . .
C7A C8A C10A C13A 74.9(17) . .
C9A C8A C10A C13A -104.3(16) . .
C5A C6A C14A C15A 157.1(6) . .
C7A C6A C14A C15A -27.4(11) . .
C6A C14A C15A C16A -2.2(19) . .
C6A C14A C15A C17A 178.3(6) . .
C14A C15A C17A C18A 20.8(9) . .
C16A C15A C17A C18A -158.7(15) . .
C14A C15A C17A C22A -158.1(7) . .
C16A C15A C17A C22A 22.3(16) . .
C22A C17A C18A C19A 0.8(9) . .
C15A C17A C18A C19A -178.2(6) . .
C17A C18A C19A C20A 1.1(11) . .
C17A C18A C19A C27A 179.7(5) . .
C18A C19A C20A C21A -2.0(17) . .
C27A C19A C20A C21A 179.6(12) . .
C19A C20A C21A C22A 1(2) . .
C19A C20A C21A C23A -176.1(13) . .
C20A C21A C22A C17A 1(2) . .
C23A C21A C22A C17A 178.0(13) . .
C18A C17A C22A C21A -2.0(15) . .
C15A C17A C22A C21A 176.9(12) . .
C20A C21A C23A C24A 59.1(18) . .
C22A C21A C23A C24A -117.7(16) . .
C20A C21A C23A C25A -178.5(14) . .
C22A C21A C23A C25A 5(2) . .
C20A C21A C23A C26A -61.2(18) . .
C22A C21A C23A C26A 122.0(16) . .
C18A C19A C27A C28A 175.6(7) . .
C20A C19A C27A C28A -6.0(13) . .
C19A C27A C28A C29A -3.7(16) . .
C19A C27A C28A C30A 179.5(6) . .
C27A C28A C29A N3A -76(7) . .
C30A C28A C29A N3A 101(6) . .
C27A C28A C30A C31A -5.5(9) . .
C29A C28A C30A C31A 177.3(10) . .
C27A C28A C30A C35A 172.9(7) . .
C29A C28A C30A C35A -4.4(12) . .
C35A C30A C31A C32A -1.0(8) . .
C28A C30A C31A C32A 177.4(5) . .
C30A C31A C32A C33A 1.7(8) . .
C30A C31A C32A C40A -178.1(5) . .
C31A C32A C33A C34A -1.1(11) . .
C40A C32A C33A C34A 178.6(9) . .
C32A C33A C34A C35A -0.1(16) . .
C32A C33A C34A C36A 179.6(10) . .
C33A C34A C35A C30A 0.8(16) . .
C36A C34A C35A C30A -178.9(10) . .
C31A C30A C35A C34A -0.3(12) . .
C28A C30A C35A C34A -178.7(9) . .
C33A C34A C36A C38A -24.7(17) . .
C35A C34A C36A C38A 155.0(11) . .
C33A C34A C36A C39A -146.1(13) . .
C35A C34A C36A C39A 33.6(16) . .
C33A C34A C36A C37A 97.1(13) . .
C35A C34A C36A C37A -83.2(14) . .
C31A C32A C40A C41A 156.9(6) . .
C33A C32A C40A C41A -22.9(9) . .
C32A C40A C41A C42A -1.9(18) . .
C32A C40A C41A C43A -176.8(5) . .
C40A C41A C42A N4A 19(15) . .
C43A C41A C42A N4A -165(14) . .
C40A C41A C43A C48A -160.9(7) . .
C42A C41A C43A C48A 23.4(15) . .
C40A C41A C43A C44A 19.6(9) . .
C42A C41A C43A C44A -156.1(14) . .
C48A C43A C44A C45A 0.3(9) . .
C41A C43A C44A C45A 179.8(5) . .
C43A C44A C45A C46A 1.3(8) . .
C43A C44A C45A C53A -176.5(5) . .
C44A C45A C46A C47A -2.3(12) . .
C53A C45A C46A C47A 175.3(9) . .
C45A C46A C47A C48A 1.6(17) . .
C45A C46A C47A C49A -178.8(9) . .
C46A C47A C48A C43A 0.1(17) . .
C49A C47A C48A C43A -179.5(10) . .
C44A C43A C48A C47A -1.0(12) . .
C41A C43A C48A C47A 179.5(10) . .
C48A C47A C49A C50A 5.7(17) . .
C46A C47A C49A C50A -173.9(11) . .
C48A C47A C49A C51A -114.0(13) . .
C46A C47A C49A C51A 66.4(14) . .
C48A C47A C49A C52A 129.6(13) . .
C46A C47A C49A C52A -50.0(15) . .
C44A C45A C53A C54A 151.0(6) . .
C46A C45A C53A C54A -26.6(10) . .
C45A C53A C54A C55A -1.3(18) . .
C45A C53A C54A C56A -175.1(5) . .
C53A C54A C55A N5A 16(16) . .
C56A C54A C55A N5A -169(15) . .
C53A C54A C56A C61A -164.5(8) . .
C55A C54A C56A C61A 20.7(15) . .
C53A C54A C56A C57A 16.9(9) . .
C55A C54A C56A C57A -157.9(13) . .
C61A C56A C57A C58A -1.2(10) . .
C54A C56A C57A C58A 177.5(5) . .
C56A C57A C58A C59A 0.6(9) . .
C56A C57A C58A C1A -177.6(5) . .
C2A C1A C58A C57A 175.8(6) . .
C2A C1A C58A C59A -2.2(10) . .
C57A C58A C59A C60A 1.2(13) . .
C1A C58A C59A C60A 179.2(11) . .
C58A C59A C60A C61A -2(2) . .
C58A C59A C60A C62A -175.0(11) . .
C57A C56A C61A C60A -0.1(15) . .
C54A C56A C61A C60A -178.7(11) . .
C59A C60A C61A C56A 2(2) . .
C62A C60A C61A C56A 174.2(13) . .
C59A C60A C62A C63A -45.9(18) . .
C61A C60A C62A C63A 141.8(14) . .
C59A C60A C62A C64A 76.3(16) . .
C61A C60A C62A C64A -96.1(15) . .
C59A C60A C62A C65A -164.3(13) . .
C61A C60A C62A C65A 23.4(19) . .
C4D C1D C2D C3D 4(3) . .
C4D C1D C2D C58D -179.3(10) . .
C1D C2D C3D N1D -8(14) . .
C58D C2D C3D N1D 175(12) . .
C1D C2D C58D C59D -172.5(13) . .
C3D C2D C58D C59D 4(2) . .
C1D C2D C58D C57D 6.7(16) . .
C3D C2D C58D C57D -176.3(18) . .
C59D C58D C57D C56D 0.3(18) . .
C2D C58D C57D C56D -179.0(9) . .
C58D C57D C56D C61D -1.9(19) . .
C58D C57D C56D C53D 178.8(10) . .
C57D C56D C61D C60D 4(3) . .
C53D C56D C61D C60D -177(2) . .
C56D C61D C60D C59D -5(4) . .
C56D C61D C60D C62D -178(2) . .
C57D C58D C59D C60D -1(3) . .
C2D C58D C59D C60D 179(2) . .
C61D C60D C59D C58D 3(4) . .
C62D C60D C59D C58D 176(2) . .
C61D C60D C62D C64D -128(3) . .
C59D C60D C62D C64D 59(3) . .
C61D C60D C62D C65D -10(4) . .
C59D C60D C62D C65D 177(3) . .
C61D C60D C62D C63D 113(3) . .
C59D C60D C62D C63D -60(3) . .
C57D C56D C53D C54D -157.9(12) . .
C61D C56D C53D C54D 23(2) . .
C56D C53D C54D C55D -9(4) . .
C56D C53D C54D C45D 175.8(11) . .
C53D C54D C55D N5D 28(17) . .
C45D C54D C55D N5D -156(14) . .
C53D C54D C45D C44D -21.3(18) . .
C55D C54D C45D C44D 162(3) . .
C53D C54D C45D C46D 158.7(13) . .
C55D C54D C45D C46D -18(3) . .
C46D C45D C44D C43D 2.1(17) . .
C54D C45D C44D C43D -177.8(10) . .
C45D C44D C43D C48D -3.6(17) . .
C45D C44D C43D C40D 177.2(9) . .
C44D C43D C48D C47D 2(2) . .
C40D C43D C48D C47D -178.9(18) . .
C43D C48D C47D C46D 1(3) . .
C43D C48D C47D C49D 172.9(18) . .
C48D C47D C46D C45D -3(3) . .
C49D C47D C46D C45D -174(2) . .
C44D C45D C46D C47D 1(2) . .
C54D C45D C46D C47D -178.9(18) . .
C48D C47D C49D C51D -180(2) . .
C46D C47D C49D C51D -8(3) . .
C48D C47D C49D C52D 62(3) . .
C46D C47D C49D C52D -127(2) . .
C48D C47D C49D C50D -57(3) . .
C46D C47D C49D C50D 114(2) . .
C44D C43D C40D C41D -153.8(12) . .
C48D C43D C40D C41D 27(2) . .
C43D C40D C41D C42D -1(4) . .
C43D C40D C41D C32D 176.0(10) . .
C40D C41D C42D N4D 24(14) . .
C32D C41D C42D N4D -153(11) . .
C40D C41D C32D C33D 163.1(13) . .
C42D C41D C32D C33D -19(3) . .
C40D C41D C32D C31D -16.1(19) . .
C42D C41D C32D C31D 162(3) . .
C33D C32D C31D C30D 1.5(16) . .
C41D C32D C31D C30D -179.3(11) . .
C32D C31D C30D C27D 176.6(9) . .
C32D C31D C30D C35D -0.9(16) . .
C31D C30D C35D C34D -1(2) . .
C27D C30D C35D C34D -177.8(17) . .
C30D C35D C34D C33D 1(3) . .
C30D C35D C34D C36D 171.2(19) . .
C31D C32D C33D C34D -1(2) . .
C41D C32D C33D C34D -179.9(18) . .
C35D C34D C33D C32D -1(3) . .
C36D C34D C33D C32D -170(2) . .
C33D C34D C36D C38D -21(3) . .
C35D C34D C36D C38D 169(2) . .
C33D C34D C36D C39D -140(2) . .
C35D C34D C36D C39D 50(3) . .
C33D C34D C36D C37D 96(3) . .
C35D C34D C36D C37D -74(3) . .
C31D C30D C27D C28D -171.1(12) . .
C35D C30D C27D C28D 6(2) . .
C30D C27D C28D C29D -5(3) . .
C30D C27D C28D C19D 175.6(11) . .
C27D C28D C29D N3D -75(10) . .
C19D C28D C29D N3D 105(9) . .
C27D C28D C19D C20D 174.2(18) . .
C29D C28D C19D C20D -5(3) . .
C27D C28D C19D C18D -5(2) . .
C29D C28D C19D C18D 175(2) . .
C20D C19D C18D C17D -2(2) . .
C28D C19D C18D C17D 177.7(11) . .
C19D C18D C17D C22D 0.0(19) . .
C19D C18D C17D C14D -177.9(11) . .
C18D C17D C22D C21D 1(3) . .
C14D C17D C22D C21D 179(2) . .
C17D C22D C21D C20D -1(4) . .
C17D C22D C21D C23D -178(2) . .
C18D C19D C20D C21D 2(3) . .
C28D C19D C20D C21D -178(2) . .
C22D C21D C20D C19D 0(4) . .
C23D C21D C20D C19D 177(3) . .
C22D C21D C23D C24D -105(3) . .
C20D C21D C23D C24D 78(3) . .
C22D C21D C23D C26D 139(3) . .
C20D C21D C23D C26D -38(4) . .
C22D C21D C23D C25D 18(4) . .
C20D C21D C23D C25D -159(3) . .
C18D C17D C14D C15D -158.3(12) . .
C22D C17D C14D C15D 24(2) . .
C17D C14D C15D C16D 2(4) . .
C17D C14D C15D C6D -178.6(11) . .
C14D C15D C16D N2D 9(23) . .
C6D C15D C16D N2D -171(20) . .
C14D C15D C6D C7D 154.6(15) . .
C16D C15D C6D C7D -26(3) . .
C14D C15D C6D C5D -24.4(19) . .
C16D C15D C6D C5D 155(3) . .
C7D C6D C5D C4D 0(2) . .
C15D C6D C5D C4D 178.7(11) . .
C6D C5D C4D C9D -1.5(19) . .
C6D C5D C4D C1D 178.5(10) . .
C2D C1D C4D C5D -171.1(11) . .
C2D C1D C4D C9D 9(2) . .
C5D C4D C9D C8D 3(3) . .
C1D C4D C9D C8D -177(2) . .
C4D C9D C8D C7D -2(4) . .
C4D C9D C8D C10D 175(2) . .
C5D C6D C7D C8D 1(3) . .
C15D C6D C7D C8D -178(2) . .
C9D C8D C7D C6D 1(4) . .
C10D C8D C7D C6D -177(3) . .
C9D C8D C10D C12D 117(3) . .
C7D C8D C10D C12D -65(3) . .
C9D C8D C10D C11D -5(4) . .
C7D C8D C10D C11D 173(2) . .
C9D C8D C10D C13D -127(3) . .
C7D C8D C10D C13D 51(3) . .
C58B C1B C2B C3B 3.3(11) . .
C58B C1B C2B C4B -179.0(6) . .
C1B C2B C4B C9B 166.1(9) . .
C3B C2B C4B C9B -16.0(12) . .
C1B C2B C4B C5B -11.5(9) . .
C3B C2B C4B C5B 166.4(7) . .
C9B C4B C5B C6B -1.3(12) . .
C2B C4B C5B C6B 176.4(6) . .
C4B C5B C6B C7B -1.2(11) . .
C4B C5B C6B C14B 179.5(6) . .
C5B C6B C7B C8B 3(2) . .
C14B C6B C7B C8B -177.8(17) . .
C6B C7B C8B C9B -2(3) . .
C6B C7B C8B C10B 177.4(19) . .
C5B C4B C9B C8B 2(2) . .
C2B C4B C9B C8B -175.4(17) . .
C7B C8B C9B C4B -1(3) . .
C10B C8B C9B C4B -180.0(19) . .
C7B C8B C10B C12B -68(3) . .
C9B C8B C10B C12B 111(2) . .
C7B C8B C10B C13B 55(3) . .
C9B C8B C10B C13B -125(2) . .
C7B C8B C10B C11B 172(2) . .
C9B C8B C10B C11B -9(3) . .
C5B C6B C14B C15B -158.5(6) . .
C7B C6B C14B C15B 22.3(13) . .
C6B C14B C15B C16B 7.3(11) . .
C6B C14B C15B C17B 178.4(6) . .
C14B C15B C16B N2B -78(6) . .
C17B C15B C16B N2B 110(5) . .
C14B C15B C17B C22B 171.0(8) . .
C16B C15B C17B C22B -17.0(10) . .
C14B C15B C17B C18B -10.5(10) . .
C16B C15B C17B C18B 161.5(7) . .
C22B C17B C18B C19B -1.1(10) . .
C15B C17B C18B C19B -179.7(6) . .
C17B C18B C19B C20B -2.4(13) . .
C17B C18B C19B C27B 178.0(6) . .
C18B C19B C20B C21B 4(2) . .
C27B C19B C20B C21B -176.7(16) . .
C19B C20B C21B C22B -1(3) . .
C19B C20B C21B C23B 175.7(19) . .
C18B C17B C22B C21B 3.5(19) . .
C15B C17B C22B C21B -177.9(16) . .
C20B C21B C22B C17B -2(3) . .
C23B C21B C22B C17B -179.4(16) . .
C20B C21B C23B C26B 123(2) . .
C22B C21B C23B C26B -60(3) . .
C20B C21B C23B C25B -118(2) . .
C22B C21B C23B C25B 59(3) . .
C20B C21B C23B C24B 0(3) . .
C22B C21B C23B C24B 176.6(19) . .
C18B C19B C27B C28B -159.1(6) . .
C20B C19B C27B C28B 21.3(14) . .
C19B C27B C28B C29B 2(2) . .
C19B C27B C28B C30B 177.5(6) . .
C27B C28B C30B C35B 163.3(8) . .
C29B C28B C30B C35B -20.1(17) . .
C27B C28B C30B C31B -16.9(9) . .
C29B C28B C30B C31B 159.6(15) . .
C35B C30B C31B C32B 1.5(10) . .
C28B C30B C31B C32B -178.3(5) . .
C30B C31B C32B C33B -3.2(9) . .
C30B C31B C32B C40B 178.1(5) . .
C31B C32B C33B C34B 3.2(15) . .
C40B C32B C33B C34B -178.2(13) . .
C32B C33B C34B C35B -1(2) . .
C32B C33B C34B C36B 173.6(15) . .
C31B C30B C35B C34B 0.3(18) . .
C28B C30B C35B C34B -179.9(14) . .
C33B C34B C35B C30B 0(3) . .
C36B C34B C35B C30B -175.3(16) . .
C35B C34B C36B C39B -28(3) . .
C33B C34B C36B C39B 157.5(17) . .
C35B C34B C36B C37B 92(2) . .
C33B C34B C36B C37B -82(2) . .
C35B C34B C36B C38B -146.3(19) . .
C33B C34B C36B C38B 39(3) . .
C31B C32B C40B C41B -154.7(7) . .
C33B C32B C40B C41B 26.7(11) . .
C32B C40B C41B C42B 0.7(16) . .
C32B C40B C41B C43B 178.6(6) . .
C40B C41B C42B N4B -131(5) . .
C43B C41B C42B N4B 51(6) . .
C40B C41B C43B C48B 157.4(10) . .
C42B C41B C43B C48B -24.4(15) . .
C40B C41B C43B C44B -22.4(10) . .
C42B C41B C43B C44B 155.8(11) . .
C48B C43B C44B C45B -0.5(12) . .
C41B C43B C44B C45B 179.3(6) . .
C43B C44B C45B C46B -1.3(10) . .
C43B C44B C45B C53B -179.3(5) . .
C44B C45B C46B C47B 1.8(15) . .
C53B C45B C46B C47B 179.6(12) . .
C45B C46B C47B C48B -1(2) . .
C45B C46B C47B C49B 172.3(13) . .
C44B C43B C48B C47B 1.9(18) . .
C41B C43B C48B C47B -177.9(13) . .
C46B C47B C48B C43B -1(2) . .
C49B C47B C48B C43B -174.5(15) . .
C46B C47B C49B C52B 17(2) . .
C48B C47B C49B C52B -170.6(14) . .
C46B C47B C49B C50B 135.8(17) . .
C48B C47B C49B C50B -51.4(19) . .
C46B C47B C49B C51B -107.0(17) . .
C48B C47B C49B C51B 65.8(18) . .
C44B C45B C53B C54B -166.8(6) . .
C46B C45B C53B C54B 15.4(11) . .
C45B C53B C54B C55B 12.6(11) . .
C45B C53B C54B C56B -179.5(6) . .
C53B C54B C55B N5B -97(2) . .
C56B C54B C55B N5B 93(2) . .
C53B C54B C56B C61B 168.9(10) . .
C55B C54B C56B C61B -22.0(12) . .
C53B C54B C56B C57B -11.6(10) . .
C55B C54B C56B C57B 157.5(6) . .
C61B C56B C57B C58B -1.1(12) . .
C54B C56B C57B C58B 179.4(6) . .
C56B C57B C58B C59B -0.1(10) . .
C56B C57B C58B C1B -179.5(5) . .
C2B C1B C58B C57B -163.5(6) . .
C2B C1B C58B C59B 17.2(11) . .
C57B C58B C59B C60B 0.3(16) . .
C1B C58B C59B C60B 179.6(14) . .
C58B C59B C60B C61B 1(3) . .
C58B C59B C60B C62B 174.4(17) . .
C57B C56B C61B C60B 2(2) . .
C54B C56B C61B C60B -178.4(14) . .
C59B C60B C61B C56B -2(3) . .
C62B C60B C61B C56B -175.9(18) . .
C59B C60B C62B C63B 125(2) . .
C61B C60B C62B C63B -61(2) . .
C59B C60B C62B C65B 5(3) . .
C61B C60B C62B C65B 178.2(17) . .
C59B C60B C62B C64B -117(2) . .
C61B C60B C62B C64B 56(2) . .
C4E C1E C2E C3E 2.3(15) . .
C4E C1E C2E C58E 179.6(8) . .
C1E C2E C3E N1E -67(8) . .
C58E C2E C3E N1E 115(8) . .
C1E C2E C58E C59E -168.2(10) . .
C3E C2E C58E C59E 9.4(14) . .
C1E C2E C58E C57E 10.9(12) . .
C3E C2E C58E C57E -171.5(10) . .
C59E C58E C57E C56E 1.1(14) . .
C2E C58E C57E C56E -178.0(7) . .
C58E C57E C56E C61E 0.0(16) . .
C58E C57E C56E C53E 179.4(8) . .
C57E C56E C61E C60E -1(3) . .
C53E C56E C61E C60E 179.6(19) . .
C56E C61E C60E C59E 1(4) . .
C56E C61E C60E C62E 178(2) . .
C57E C58E C59E C60E -1(2) . .
C2E C58E C59E C60E 177.8(18) . .
C61E C60E C59E C58E 0(3) . .
C62E C60E C59E C58E -177(2) . .
C61E C60E C62E C65E -163(2) . .
C59E C60E C62E C65E 13(4) . .
C61E C60E C62E C64E 80(3) . .
C59E C60E C62E C64E -104(3) . .
C61E C60E C62E C63E -42(4) . .
C59E C60E C62E C63E 134(3) . .
C57E C56E C53E C54E 162.6(9) . .
C61E C56E C53E C54E -18.1(18) . .
C56E C53E C54E C55E 14.4(15) . .
C56E C53E C54E C45E 179.9(8) . .
C53E C54E C55E N5E -94(2) . .
C45E C54E C55E N5E 99(2) . .
C53E C54E C45E C46E -164.8(10) . .
C55E C54E C45E C46E 2.1(13) . .
C53E C54E C45E C44E 13.1(13) . .
C55E C54E C45E C44E 180.0(8) . .
C46E C45E C44E C43E -0.8(14) . .
C54E C45E C44E C43E -178.7(8) . .
C45E C44E C43E C48E 1.1(15) . .
C45E C44E C43E C40E 177.9(7) . .
C44E C43E C48E C47E 0(2) . .
C40E C43E C48E C47E -176.2(17) . .
C43E C48E C47E C46E -2(3) . .
C43E C48E C47E C49E 176(2) . .
C44E C45E C46E C47E -1(2) . .
C54E C45E C46E C47E 177.0(17) . .
C48E C47E C46E C45E 2(3) . .
C49E C47E C46E C45E -176.1(18) . .
C48E C47E C49E C50E -6(3) . .
C46E C47E C49E C50E 172(2) . .
C48E C47E C49E C51E 117(2) . .
C46E C47E C49E C51E -64(2) . .
C48E C47E C49E C52E -129(2) . .
C46E C47E C49E C52E 49(3) . .
C44E C43E C40E C41E 162.3(9) . .
C48E C43E C40E C41E -21.1(17) . .
C43E C40E C41E C42E 0(2) . .
C43E C40E C41E C32E -179.8(8) . .
C40E C41E C42E N4E -121(4) . .
C32E C41E C42E N4E 59(5) . .
C40E C41E C32E C33E -167.9(10) . .
C42E C41E C32E C33E 12.5(18) . .
C40E C41E C32E C31E 12.2(14) . .
C42E C41E C32E C31E -167.4(15) . .
C33E C32E C31E C30E -0.7(13) . .
C41E C32E C31E C30E 179.2(8) . .
C32E C31E C30E C35E 0.8(14) . .
C32E C31E C30E C27E -178.0(7) . .
C31E C30E C35E C34E 1(2) . .
C27E C30E C35E C34E 179.7(18) . .
C30E C35E C34E C33E -3(3) . .
C30E C35E C34E C36E -179(2) . .
C31E C32E C33E C34E -1(2) . .
C41E C32E C33E C34E 178.8(18) . .
C35E C34E C33E C32E 3(3) . .
C36E C34E C33E C32E 179(2) . .
C35E C34E C36E C38E -153(2) . .
C33E C34E C36E C38E 32(4) . .
C35E C34E C36E C37E 88(3) . .
C33E C34E C36E C37E -87(3) . .
C35E C34E C36E C39E -33(4) . .
C33E C34E C36E C39E 151(2) . .
C31E C30E C27E C28E 156.6(8) . .
C35E C30E C27E C28E -22.0(16) . .
C30E C27E C28E C29E 1(3) . .
C30E C27E C28E C19E -176.6(8) . .
C27E C28E C29E N3E -24(17) . .
C19E C28E C29E N3E 154(15) . .
C27E C28E C19E C20E -167.1(15) . .
C29E C28E C19E C20E 15(2) . .
C27E C28E C19E C18E 14.6(14) . .
C29E C28E C19E C18E -163(2) . .
C20E C19E C18E C17E 0.3(18) . .
C28E C19E C18E C17E 178.7(8) . .
C19E C18E C17E C22E 3.2(14) . .
C19E C18E C17E C14E -177.9(8) . .
C18E C17E C22E C21E -5(2) . .
C14E C17E C22E C21E 176(2) . .
C17E C22E C21E C20E 3(4) . .
C17E C22E C21E C23E -172(2) . .
C18E C19E C20E C21E -2(3) . .
C28E C19E C20E C21E 179(2) . .
C22E C21E C20E C19E 0(4) . .
C23E C21E C20E C19E 176(3) . .
C20E C21E C23E C25E -82(3) . .
C22E C21E C23E C25E 94(3) . .
C20E C21E C23E C26E 151(3) . .
C22E C21E C23E C26E -34(4) . .
C20E C21E C23E C24E 34(4) . .
C22E C21E C23E C24E -151(3) . .
C18E C17E C14E C15E 161.7(9) . .
C22E C17E C14E C15E -19.5(16) . .
C17E C14E C15E C16E 7.4(16) . .
C17E C14E C15E C6E -178.6(8) . .
C14E C15E C16E N2E -78(5) . .
C6E C15E C16E N2E 107(5) . .
C14E C15E C6E C7E -162.5(12) . .
C16E C15E C6E C7E 12.3(16) . .
C14E C15E C6E C5E 18.7(14) . .
C16E C15E C6E C5E -166.5(10) . .
C7E C6E C5E C4E -0.6(17) . .
C15E C6E C5E C4E 178.2(8) . .
C6E C5E C4E C9E 1.2(16) . .
C6E C5E C4E C1E 179.1(8) . .
C2E C1E C4E C5E 168.6(8) . .
C2E C1E C4E C9E -13.8(18) . .
C5E C4E C9E C8E -1(3) . .
C1E C4E C9E C8E -179(2) . .
C4E C9E C8E C7E 1(4) . .
C4E C9E C8E C10E -175(3) . .
C5E C6E C7E C8E 0(3) . .
C15E C6E C7E C8E -179(2) . .
C9E C8E C7E C6E 0(4) . .
C10E C8E C7E C6E 176(2) . .
C9E C8E C10E C11E -46(4) . .
C7E C8E C10E C11E 138(3) . .
C9E C8E C10E C12E 86(4) . .
C7E C8E C10E C12E -91(3) . .
C9E C8E C10E C13E -163(3) . .
C7E C8E C10E C13E 20(4) . .
C74 N6 C66 C67 177.1(17) . .
C70 N6 C66 C67 55.6(19) . .
C78 N6 C66 C67 -57.4(19) . .
N6 C66 C67 C68 174.8(16) . .
C66 C67 C68 C69 -55(3) . .
C74 N6 C70 C71 60(2) . .
C78 N6 C70 C71 -75.6(18) . .
C66 N6 C70 C71 171.9(18) . .
N6 C70 C71 C72 -178.1(15) . .
C70 C71 C72 C73 178(2) . .
C70 N6 C74 C75 58.3(19) . .
C78 N6 C74 C75 -171.7(16) . .
C66 N6 C74 C75 -55.4(18) . .
N6 C74 C75 C76 -163.2(13) . .
C74 C75 C76 C77 -168.6(19) . .
C74 N6 C78 C79 63.8(18) . .
C70 N6 C78 C79 -162.1(15) . .
C66 N6 C78 C79 -50.3(17) . .
N6 C78 C79 C80 -172.1(14) . .
C78 C79 C80 C81 161(2) . .
C74D N6D C66D C67D -78.5(14) . .
C78D N6D C66D C67D 56.3(16) . .
C70D N6D C66D C67D 160.8(12) . .
N6D C66D C67D C68D 169.8(16) . .
C66D C67D C68D C69D 153(3) . .
C66D N6D C70D C71D 71(2) . .
C74D N6D C70D C71D -47.2(19) . .
C78D N6D C70D C71D -166.6(19) . .
N6D C70D C71D C72D 176.1(16) . .
C70D C71D C72D C73D 177(2) . .
C66D N6D C74D C75D 162.5(18) . .
C78D N6D C74D C75D 27(2) . .
C70D N6D C74D C75D -71.3(19) . .
N6D C74D C75D C76D -163.6(14) . .
C74D C75D C76D C77D -175(2) . .
C66D N6D C78D C79D 53.5(18) . .
C74D N6D C78D C79D -177.9(14) . .
C70D N6D C78D C79D -67.2(16) . .
N6D C78D C79D C80D -160.3(14) . .
C78D C79D C80D C81D 147(2) . .
C94 N7 C82 C83 -171.5(4) . .
C86 N7 C82 C83 -51.4(5) . .
C90 N7 C82 C83 67.8(5) . .
N7 C82 C83 C84 167.8(5) . .
N7 C82 C83 C84D 115.5(6) . .
C82 C83 C84 C85 -168.6(9) . .
C82 C83 C84D C85D 163.1(13) . .
C94 N7 C86 C87 58.8(5) . .
C82 N7 C86 C87 -60.3(5) . .
C90 N7 C86 C87 179.0(4) . .
N7 C86 C87 C88 173.2(4) . .
C86 C87 C88 C89 176.8(5) . .
C94 N7 C90 C91 -52.1(4) . .
C86 N7 C90 C91 -171.6(3) . .
C82 N7 C90 C91 66.9(4) . .
N7 C90 C91 C92 173.7(3) . .
C90 C91 C92 C93 -177.8(3) . .
C86 N7 C94 C95 57.8(5) . .
C82 N7 C94 C95 179.1(4) . .
C90 N7 C94 C95 -60.5(5) . .
N7 C94 C95 C96 173.9(5) . .
C94 C95 C96 C97 171.9(8) . .
C110 N8 C98 C99 56.6(4) . .
C106 N8 C98 C99 177.4(3) . .
C102 N8 C98 C99 -62.4(4) . .
N8 C98 C99 C100 -169.7(3) . .
C98 C99 C100 C101 73.2(5) . .
C110 N8 C102 C103 -178.6(3) . .
C106 N8 C102 C103 60.7(4) . .
C98 N8 C102 C103 -57.3(4) . .
N8 C102 C103 C04 -162.2(3) . .
C102 C103 C04 C105 82.2(5) . .
C110 N8 C106 C107 -62.2(4) . .
C102 N8 C106 C107 56.4(4) . .
C98 N8 C106 C107 176.5(3) . .
N8 C106 C107 C108 -164.7(3) . .
C106 C107 C108 C109 -176.1(4) . .
C106 N8 C110 C111 -69.4(4) . .
C102 N8 C110 C111 169.9(3) . .
C98 N8 C110 C111 49.2(4) . .
N8 C110 C111 C12 -177.9(3) . .
C110 C111 C12 C113 175.7(3) . .
O2 P1 O1 O2 179.999(3) . 2_666
O4 P1 O1 O2 126.6(3) 2_666 2_666
O4 P1 O1 O2 -53.4(3) . 2_666
O3 P1 O1 O2 62.6(3) . 2_666
O3 P1 O1 O2 -117.4(3) 2_666 2_666
O2 P1 O1 O4 53.4(3) . 2_666
O2 P1 O1 O4 -126.6(3) 2_666 2_666
O4 P1 O1 O4 180.000(2) . 2_666
O3 P1 O1 O4 -63.9(3) . 2_666
O3 P1 O1 O4 116.1(3) 2_666 2_666
O4 P1 O2 O4 180.000(2) . 2_666
O1 P1 O2 O4 -57.3(3) . 2_666
O1 P1 O2 O4 122.7(3) 2_666 2_666
O3 P1 O2 O4 59.8(3) . 2_666
O3 P1 O2 O4 -120.2(3) 2_666 2_666
O4 P1 O2 O1 -122.7(3) 2_666 2_666
O4 P1 O2 O1 57.3(3) . 2_666
O1 P1 O2 O1 179.998(2) . 2_666
O3 P1 O2 O1 -63.0(3) . 2_666
O3 P1 O2 O1 117.0(3) 2_666 2_666
O4 P1 O2 O3 120.2(3) 2_666 2_666
O4 P1 O2 O3 -59.8(3) . 2_666
O1 P1 O2 O3 63.0(3) . 2_666
O1 P1 O2 O3 -117.0(3) 2_666 2_666
O3 P1 O2 O3 180.000(2) . 2_666
O2 P1 O3 O2 180.002(2) . 2_666
O4 P1 O3 O2 -125.0(3) 2_666 2_666
O4 P1 O3 O2 55.0(3) . 2_666
O1 P1 O3 O2 -62.0(3) . 2_666
O1 P1 O3 O2 118.0(3) 2_666 2_666
O2 P1 O4 O2 179.999(1) . 2_666
O1 P1 O4 O2 57.0(4) . 2_666
O1 P1 O4 O2 -123.0(4) 2_666 2_666
O3 P1 O4 O2 -59.3(3) . 2_666
O3 P1 O4 O2 120.7(3) 2_666 2_666
O2 P1 O4 O1 -57.0(4) . 2_666
O2 P1 O4 O1 123.0(4) 2_666 2_666
O1 P1 O4 O1 180.000(1) . 2_666
O3 P1 O4 O1 63.7(3) . 2_666
O3 P1 O4 O1 -116.3(3) 2_666 2_666
C4S C5S O1S C6S 67.8(13) . .
C5S O1S C6S C7S 21.0(14) . .
