#------------------------------------------------------------------------------
#$Date: 2025-08-06 01:28:02 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/06/7160629.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_7160629
loop_
_publ_author_name
'Kassir, Ahmad F.'
'Lupp, Daniel'
'Grabowski, Jakub'
'Granda, Jarosław M'
'Jurczak, Janusz'
_publ_section_title
;
 Selective recognition and sensing of biologically important phosphates
 using triptycene-based anion receptors.
;
_journal_issue                   29
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6969
_journal_page_last               6977
_journal_paper_doi               10.1039/d5ob00760g
_journal_volume                  23
_journal_year                    2025
_chemical_formula_sum            'C142 H214 F6 N16 O12 Si'
_chemical_formula_weight         2479.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-02-15 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.6794(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0525(8)
_cell_length_b                   19.6640(9)
_cell_length_c                   22.1200(11)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      24.4249
_cell_measurement_theta_min      2.2934
_cell_volume                     6939.4(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            108454
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
(Bruker AXS Inc., 2016)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2684
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         12270
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1040P)²+7.7195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                7378
_reflns_number_total             12270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob00760g2.cif
_cod_data_source_block           JM39
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160628--7160629.cif.
;
_cod_database_code               7160629
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1A 0.5 0.5 0.5 0.0388(3) Uani d . P DS 0.899(4) A 1
F F1A 0.42334(17) 0.44666(13) 0.49634(14) 0.0697(9) Uani d . P D 0.899(4) A 1
F F2A 0.44652(19) 0.52864(14) 0.42610(13) 0.0699(9) Uani d U P D 0.899(4) A 1
F F3A 0.45798(19) 0.55952(14) 0.53191(14) 0.0703(9) Uani d U P D 0.899(4) A 1
Si Si1B 0.5 0.5 0.5 0.0388(3) Uani d . P DS 0.101(4) A 2
F F1B 0.4025(10) 0.5065(13) 0.4763(11) 0.072(8) Uiso d . P D 0.101(4) A 2
F F2B 0.511(2) 0.5164(15) 0.4310(10) 0.091(5) Uiso d U P D 0.101(4) A 2
F F3B 0.503(2) 0.5821(9) 0.5167(14) 0.093(5) Uiso d U P D 0.101(4) A 2
O O1 0.29751(16) 0.10305(12) 0.38404(12) 0.0517(7) Uani d . . . 1.0 . .
O O2 0.47565(19) 0.21976(14) 0.63096(13) 0.0637(8) Uani d . . . 1.0 . .
O O3 0.04101(15) 0.47775(13) 0.17487(12) 0.0480(6) Uani d . . . 1.0 . .
O O4 0.1819(2) 0.68276(14) 0.36113(17) 0.0793(10) Uani d . . . 1.0 . .
N N2 0.41731(18) 0.30415(14) 0.47544(14) 0.0444(7) Uani d . . . 1.0 . .
H H2N 0.436384 0.346071 0.482802 0.053 Uiso calc U . R 1.0 . .
N N4 0.27346(18) 0.51819(13) 0.35495(14) 0.0419(7) Uani d . . . 1.0 . .
H H4N4 0.322157 0.516455 0.386821 0.05 Uiso calc U . R 1.0 . .
C C1 0.3605(2) 0.37949(16) 0.33840(17) 0.0381(8) Uani d . . . 1.0 . .
H H1 0.392295 0.407793 0.376807 0.046 Uiso calc U . R 1.0 . .
C C2 0.2777(2) 0.30641(17) 0.23918(17) 0.0416(8) Uani d . . . 1.0 . .
H H2 0.245885 0.278103 0.20078 0.05 Uiso calc U . R 1.0 . .
C C3 0.3027(2) 0.26684(17) 0.30272(17) 0.0417(8) Uani d . . . 1.0 . .
C C4 0.2854(2) 0.19793(17) 0.30970(18) 0.0439(9) Uani d . . . 1.0 . .
H H4 0.255747 0.17141 0.272794 0.053 Uiso calc U . R 1.0 . .
C C5 0.3119(2) 0.16892(17) 0.37086(18) 0.0448(9) Uani d . . . 1.0 . .
C C6 0.2368(2) 0.06504(18) 0.33438(18) 0.0485(9) Uani d . . . 1.0 . .
H H6A 0.25657 0.057356 0.297905 0.058 Uiso calc U . R 1.0 B 1
H H6B 0.183153 0.090295 0.318069 0.058 Uiso calc U . R 1.0 B 1
C C7A 0.2245(3) -0.00180(19) 0.3627(2) 0.0569(10) Uani d . P D 0.915(10) C 1
H H7A 0.278088 -0.027129 0.375903 0.068 Uiso calc U P R 0.915(10) C 1
H H7B 0.182695 -0.028542 0.328304 0.068 Uiso calc U P R 0.915(10) C 1
C C8A 0.1961(5) 0.0020(3) 0.4200(3) 0.0631(15) Uani d U P D 0.915(10) C 1
H H8A 0.23716 0.02906 0.454506 0.076 Uiso calc U P R 0.915(10) C 1
H H8B 0.195236 -0.044493 0.436938 0.076 Uiso calc U P R 0.915(10) C 1
C C9A 0.1101(4) 0.0335(3) 0.4039(3) 0.089(2) Uani d . P D 0.915(10) C 1
H H9A 0.112847 0.081952 0.394567 0.134 Uiso calc U P R 0.915(10) C 1
H H9B 0.091345 0.02807 0.440668 0.134 Uiso calc U P R 0.915(10) C 1
H H9C 0.070446 0.010753 0.365913 0.134 Uiso calc U P R 0.915(10) C 1
C C7B 0.2245(3) -0.00180(19) 0.3627(2) 0.0569(10) Uani d . P D 0.085(10) C 2
H H7C 0.277785 -0.027113 0.38159 0.068 Uiso calc U P R 0.085(10) C 2
H H7D 0.182661 -0.030697 0.330492 0.068 Uiso calc U P R 0.085(10) C 2
C C8B 0.192(6) 0.024(2) 0.414(3) 0.064(6) Uiso d U P D 0.085(10) C 2
H H8C 0.237635 0.048771 0.447904 0.077 Uiso calc U P R 0.085(10) C 2
H H8D 0.145461 0.05631 0.394635 0.077 Uiso calc U P R 0.085(10) C 2
C C9B 0.163(4) -0.035(3) 0.444(3) 0.09(2) Uiso d . P D 0.085(10) C 2
H H9D 0.141784 -0.018134 0.477465 0.142 Uiso calc U P R 0.085(10) C 2
H H9E 0.117285 -0.058958 0.410754 0.142 Uiso calc U P R 0.085(10) C 2
H H9F 0.209248 -0.066479 0.4639 0.142 Uiso calc U P R 0.085(10) C 2
C C10 0.3573(2) 0.20807(17) 0.42505(18) 0.0453(9) Uani d . . . 1.0 . .
C C11 0.3908(2) 0.19569(18) 0.49253(18) 0.0499(9) Uani d . . . 1.0 . .
H H11 0.389049 0.153792 0.513386 0.06 Uiso calc U . R 1.0 . .
C C12 0.4262(2) 0.25487(18) 0.52217(18) 0.0491(9) Uani d . . . 1.0 . .
C C13 0.4702(2) 0.26622(19) 0.59207(18) 0.0511(10) Uani d . . . 1.0 . .
N N1A 0.5037(2) 0.32778(16) 0.61063(14) 0.0508(8) Uani d . P D 0.664(10) D 1
H H1A 0.493129 0.360306 0.581514 0.061 Uiso calc U P R 0.664(10) D 1
C C14A 0.5574(6) 0.3435(6) 0.6776(3) 0.058(3) Uani d . P D 0.664(10) D 1
H H14A 0.603844 0.373364 0.676989 0.07 Uiso calc U P R 0.664(10) D 1
H H14B 0.582245 0.300776 0.699852 0.07 Uiso calc U P R 0.664(10) D 1
C C15A 0.5094(5) 0.3785(4) 0.7156(4) 0.083(3) Uani d . P D 0.664(10) D 1
H H15A 0.54965 0.389444 0.75922 0.099 Uiso calc U P R 0.664(10) D 1
H H15B 0.487079 0.422053 0.693961 0.099 Uiso calc U P R 0.664(10) D 1
C C16A 0.4392(5) 0.3396(4) 0.7231(4) 0.075(2) Uani d . P D 0.664(10) D 1
H H16A 0.45872 0.29284 0.737317 0.089 Uiso calc U P R 0.664(10) D 1
H H16B 0.393701 0.336188 0.680434 0.089 Uiso calc U P R 0.664(10) D 1
C C17A 0.4037(7) 0.3704(6) 0.7710(6) 0.115(4) Uani d U P D 0.664(10) D 1
H H17A 0.397284 0.419594 0.763987 0.172 Uiso calc U P R 0.664(10) D 1
H H17B 0.442056 0.361431 0.815137 0.172 Uiso calc U P R 0.664(10) D 1
H H17C 0.348983 0.350016 0.764797 0.172 Uiso calc U P R 0.664(10) D 1
N N1B 0.5037(2) 0.32778(16) 0.61063(14) 0.0508(8) Uani d . P D 0.336(10) D 2
H H1B 0.506144 0.357384 0.581516 0.061 Uiso calc U P R 0.336(10) D 2
C C14B 0.5366(11) 0.3462(15) 0.6800(6) 0.062(7) Uiso d . P D 0.336(10) D 2
H H14C 0.57106 0.38788 0.686219 0.074 Uiso calc U P R 0.336(10) D 2
H H14D 0.572831 0.309069 0.705144 0.074 Uiso calc U P R 0.336(10) D 2
C C15B 0.4660(12) 0.3580(12) 0.7044(8) 0.088(7) Uiso d . P D 0.336(10) D 2
H H15C 0.425576 0.390878 0.676012 0.105 Uiso calc U P R 0.336(10) D 2
H H15D 0.436073 0.314801 0.704088 0.105 Uiso calc U P R 0.336(10) D 2
C C16B 0.5013(9) 0.3854(9) 0.7716(7) 0.087(6) Uiso d . P D 0.336(10) D 2
H H16C 0.525497 0.430918 0.770335 0.104 Uiso calc U P R 0.336(10) D 2
H H16D 0.547378 0.355296 0.797702 0.104 Uiso calc U P R 0.336(10) D 2
C C17B 0.4377(12) 0.3910(12) 0.8039(11) 0.104(7) Uiso d . P D 0.336(10) D 2
H H17D 0.388784 0.416287 0.775878 0.156 Uiso calc U P R 0.336(10) D 2
H H17E 0.462354 0.415129 0.845076 0.156 Uiso calc U P R 0.336(10) D 2
H H17F 0.42028 0.345429 0.811845 0.156 Uiso calc U P R 0.336(10) D 2
C C18 0.3741(2) 0.27714(17) 0.41615(17) 0.0417(8) Uani d . . . 1.0 . .
C C19 0.3469(2) 0.30650(17) 0.35534(17) 0.0411(8) Uani d . . . 1.0 . .
C C20 0.2287(2) 0.36898(17) 0.24700(16) 0.0387(8) Uani d . . . 1.0 . .
C C21 0.1494(2) 0.38976(18) 0.20426(17) 0.0415(8) Uani d . . . 1.0 . .
H H21 0.118954 0.361861 0.168627 0.05 Uiso calc U . R 1.0 . .
C C22 0.1162(2) 0.45073(18) 0.21440(16) 0.0408(8) Uani d . . . 1.0 . .
C C23 0.0057(2) 0.45074(19) 0.11009(17) 0.0491(9) Uani d . . . 1.0 . .
H H23A -0.020362 0.405865 0.110612 0.059 Uiso calc U . R 1.0 . .
H H23B 0.049954 0.445154 0.091152 0.059 Uiso calc U . R 1.0 . .
C C24 -0.0595(2) 0.50102(19) 0.07101(18) 0.0500(9) Uani d . . . 1.0 . .
H H24A -0.100313 0.508737 0.092891 0.06 Uiso calc U . R 1.0 . .
H H24B -0.090245 0.481056 0.028058 0.06 Uiso calc U . R 1.0 . .
C C25 -0.0232(3) 0.5686(2) 0.0618(2) 0.0574(10) Uani d . . . 1.0 . .
H H25A 0.017423 0.561094 0.0397 0.069 Uiso calc U . R 1.0 . .
H H25B 0.007668 0.588698 0.104714 0.069 Uiso calc U . R 1.0 . .
C C26 -0.0898(3) 0.6188(2) 0.0225(2) 0.0721(13) Uani d . . . 1.0 . .
H H26A -0.120763 0.599194 -0.020004 0.108 Uiso calc U . R 1.0 . .
H H26B -0.062913 0.661206 0.017064 0.108 Uiso calc U . R 1.0 . .
H H26C -0.128733 0.628192 0.045181 0.108 Uiso calc U . R 1.0 . .
C C27 0.1605(2) 0.49104(17) 0.26760(16) 0.0390(8) Uani d . . . 1.0 . .
C C28 0.1484(2) 0.55706(18) 0.28944(18) 0.0447(9) Uani d . . . 1.0 . .
H H28 0.100635 0.585272 0.270965 0.054 Uiso calc U . R 1.0 . .
C C29 0.2172(2) 0.57224(17) 0.34128(18) 0.0456(9) Uani d . . . 1.0 . .
C C30 0.2340(3) 0.63663(19) 0.3775(2) 0.0551(10) Uani d . . . 1.0 . .
N N3A 0.3075(2) 0.64339(16) 0.42632(19) 0.0632(10) Uani d . P D 0.508(10) E 1
H H3A 0.342246 0.609078 0.44084 0.076 Uiso calc U P R 0.508(10) E 1
C C31A 0.3261(8) 0.7120(5) 0.4538(6) 0.059(3) Uani d U P D 0.508(10) E 1
H H31A 0.304163 0.746552 0.419401 0.071 Uiso calc U P R 0.508(10) E 1
H H31B 0.38747 0.718377 0.474261 0.071 Uiso calc U P R 0.508(10) E 1
C C32A 0.2852(7) 0.7198(5) 0.5032(4) 0.079(4) Uani d . P D 0.508(10) E 1
H H32A 0.288033 0.768274 0.515875 0.095 Uiso calc U P R 0.508(10) E 1
H H32B 0.225224 0.707672 0.482826 0.095 Uiso calc U P R 0.508(10) E 1
C C33A 0.3219(8) 0.6784(5) 0.5624(4) 0.092(4) Uani d . P D 0.508(10) E 1
H H33A 0.382405 0.68908 0.581495 0.11 Uiso calc U P R 0.508(10) E 1
H H33B 0.316953 0.629852 0.549664 0.11 Uiso calc U P R 0.508(10) E 1
C C34A 0.2849(11) 0.6869(8) 0.6136(6) 0.126(6) Uani d . P D 0.508(10) E 1
H H34A 0.27527 0.735339 0.618794 0.19 Uiso calc U P R 0.508(10) E 1
H H34B 0.323593 0.668681 0.65449 0.19 Uiso calc U P R 0.508(10) E 1
H H34C 0.23155 0.66237 0.601223 0.19 Uiso calc U P R 0.508(10) E 1
N N3B 0.3075(2) 0.64339(16) 0.42632(19) 0.0632(10) Uani d . P D 0.492(10) E 2
H H3B 0.342216 0.608871 0.431813 0.076 Uiso calc U P R 0.492(10) E 2
C C31B 0.3393(9) 0.7009(7) 0.4728(6) 0.067(4) Uiso d U P D 0.492(10) E 2
H H31C 0.400317 0.705145 0.482085 0.081 Uiso calc U P R 0.492(10) E 2
H H31D 0.312831 0.74326 0.450674 0.081 Uiso calc U P R 0.492(10) E 2
C C32B 0.3264(9) 0.6976(9) 0.5336(7) 0.100(6) Uiso d . P D 0.492(10) E 2
H H32C 0.353002 0.737723 0.559861 0.12 Uiso calc U P R 0.492(10) E 2
H H32D 0.354808 0.656537 0.557216 0.12 Uiso calc U P R 0.492(10) E 2
C C33B 0.2363(8) 0.6954(8) 0.5274(7) 0.109(5) Uiso d . P D 0.492(10) E 2
H H33C 0.209008 0.735026 0.5007 0.131 Uiso calc U P R 0.492(10) E 2
H H33D 0.212042 0.65439 0.501584 0.131 Uiso calc U P R 0.492(10) E 2
C C34B 0.2080(15) 0.6947(12) 0.5835(10) 0.186(10) Uiso d . P D 0.492(10) E 2
H H34D 0.146668 0.696728 0.568121 0.278 Uiso calc U P R 0.492(10) E 2
H H34E 0.231381 0.734154 0.611039 0.278 Uiso calc U P R 0.492(10) E 2
H H34F 0.227274 0.652858 0.608325 0.278 Uiso calc U P R 0.492(10) E 2
C C35 0.2399(2) 0.46826(16) 0.31028(16) 0.0376(8) Uani d . . . 1.0 . .
C C36 0.2740(2) 0.40719(17) 0.30040(16) 0.0386(8) Uani d . . . 1.0 . .
C C37 0.3590(2) 0.33618(17) 0.23481(18) 0.0429(8) Uani d . . . 1.0 . .
C C38 0.3875(2) 0.32821(19) 0.18289(18) 0.0479(9) Uani d . . . 1.0 . .
H H38 0.357604 0.298905 0.148267 0.057 Uiso calc U . R 1.0 F 1
C C39A 0.4590(8) 0.3625(9) 0.1806(7) 0.042(3) Uani d . P D 0.397(3) G 1
O O5A 0.4913(4) 0.3625(3) 0.1324(3) 0.0455(15) Uani d . P D 0.397(3) G 1
C C40A 0.4472(7) 0.3238(6) 0.0767(5) 0.055(3) Uani d . P D 0.397(3) G 1
H H40A 0.389607 0.341641 0.056035 0.065 Uiso calc U P R 0.397(3) G 1
H H40B 0.443754 0.275642 0.088454 0.065 Uiso calc U P R 0.397(3) G 1
C C41A 0.4950(7) 0.3297(6) 0.0310(4) 0.069(3) Uani d . P D 0.397(3) G 1
H H41A 0.55526 0.321497 0.055115 0.083 Uiso calc U P R 0.397(3) G 1
H H41B 0.488953 0.376488 0.013365 0.083 Uiso calc U P R 0.397(3) G 1
C C42A 0.4639(9) 0.2795(6) -0.0243(6) 0.078(4) Uiso d . P D 0.397(3) G 1
H H42A 0.404589 0.291021 -0.048633 0.094 Uiso calc U P R 0.397(3) G 1
H H42B 0.495269 0.288994 -0.053489 0.094 Uiso calc U P R 0.397(3) G 1
C C43A 0.4676(10) 0.2036(6) -0.0134(7) 0.090(4) Uiso d . P D 0.397(3) G 1
H H43A 0.444566 0.180185 -0.05513 0.134 Uiso calc U P R 0.397(3) G 1
H H43B 0.525922 0.189582 0.008508 0.134 Uiso calc U P R 0.397(3) G 1
H H43C 0.434534 0.191625 0.013402 0.134 Uiso calc U P R 0.397(3) G 1
C C44A 0.5072(6) 0.4005(5) 0.2345(4) 0.041(2) Uani d U P D 0.397(3) G 1
C C45A 0.5832(4) 0.4384(4) 0.2531(4) 0.0403(19) Uiso d . P D 0.397(3) G 1
H H45A 0.617366 0.444958 0.227742 0.048 Uiso calc U P R 0.397(3) G 1
C C46A 0.5986(4) 0.4636(4) 0.3133(4) 0.0403(19) Uiso d . P D 0.397(3) G 1
C C47A 0.6685(4) 0.5063(4) 0.3518(3) 0.0469(16) Uiso d . P D 0.397(3) G 1
O O6A 0.7249(3) 0.5197(3) 0.3297(3) 0.0600(18) Uiso d . P D 0.397(3) G 1
N N5A 0.6675(4) 0.5333(4) 0.4067(3) 0.060(2) Uiso d . P D 0.397(3) G 1
H H5NA 0.626988 0.520745 0.420264 0.072 Uiso calc U P R 0.397(3) G 1
C C48A 0.7290(6) 0.5824(5) 0.4460(4) 0.079(3) Uiso d . P D 0.397(3) G 1
H H48A 0.699815 0.625007 0.449351 0.094 Uiso calc U P R 0.397(3) G 1
H H48B 0.769381 0.593232 0.424451 0.094 Uiso calc U P R 0.397(3) G 1
C C49A 0.7767(9) 0.5554(8) 0.5139(5) 0.096(5) Uiso d . P D 0.397(3) G 1
H H49A 0.820653 0.588905 0.536465 0.115 Uiso calc U P R 0.397(3) G 1
H H49B 0.737242 0.553172 0.537612 0.115 Uiso calc U P R 0.397(3) G 1
C C50A 0.8161(11) 0.4895(7) 0.5183(8) 0.112(5) Uiso d . P D 0.397(3) G 1
H H50A 0.772834 0.455613 0.495557 0.135 Uiso calc U P R 0.397(3) G 1
H H50B 0.84013 0.475984 0.564294 0.135 Uiso calc U P R 0.397(3) G 1
C C51A 0.8843(13) 0.4881(12) 0.4900(11) 0.158(8) Uiso d . P D 0.397(3) G 1
H H51A 0.913106 0.444131 0.499294 0.237 Uiso calc U P R 0.397(3) G 1
H H51B 0.92448 0.524641 0.509066 0.237 Uiso calc U P R 0.397(3) G 1
H H51C 0.85965 0.494606 0.443095 0.237 Uiso calc U P R 0.397(3) G 1
N N6A 0.5335(3) 0.4454(3) 0.3332(3) 0.0348(18) Uiso d . P D 0.397(3) G 1
H H6NA 0.528024 0.457794 0.369764 0.042 Uiso calc U P R 0.397(3) G 1
C C52A 0.4789(8) 0.4053(10) 0.2871(7) 0.038(4) Uani d . P D 0.397(3) G 1
C C39B 0.4645(13) 0.3529(13) 0.1918(8) 0.059(9) Uiso d . P D 0.192(3) G 2
O O5B 0.5007(7) 0.3431(5) 0.1463(5) 0.067(4) Uiso d . P D 0.192(3) G 2
C C40B 0.4551(11) 0.3074(9) 0.0888(7) 0.075(7) Uiso d . P D 0.192(3) G 2
H H40C 0.401173 0.330743 0.066406 0.09 Uiso calc U P R 0.192(3) G 2
H H40D 0.442766 0.260731 0.099682 0.09 Uiso calc U P R 0.192(3) G 2
C C41B 0.5051(13) 0.3042(9) 0.0451(9) 0.100(7) Uiso d . P D 0.192(3) G 2
H H41C 0.553407 0.273551 0.065111 0.12 Uiso calc U P R 0.192(3) G 2
H H41D 0.469699 0.283203 0.003865 0.12 Uiso calc U P R 0.192(3) G 2
C C42B 0.538(3) 0.3703(12) 0.030(2) 0.138(9) Uiso d . P D 0.192(3) G 2
H H42C 0.56411 0.395765 0.070819 0.166 Uiso calc U P R 0.192(3) G 2
H H42D 0.490084 0.397575 0.00206 0.166 Uiso calc U P R 0.192(3) G 2
C C43B 0.601(3) 0.363(3) -0.003(3) 0.212(17) Uiso d . P D 0.192(3) G 2
H H43D 0.619314 0.408505 -0.011163 0.318 Uiso calc U P R 0.192(3) G 2
H H43E 0.649601 0.337433 0.024744 0.318 Uiso calc U P R 0.192(3) G 2
H H43F 0.575445 0.339246 -0.044137 0.318 Uiso calc U P R 0.192(3) G 2
C C44B 0.5108(9) 0.3905(8) 0.2477(6) 0.048(3) Uiso d U P D 0.192(3) G 2
C C45B 0.5920(7) 0.4206(6) 0.2711(6) 0.064(4) Uiso d . P D 0.192(3) G 2
H H45B 0.630363 0.422163 0.248737 0.076 Uiso calc U P R 0.192(3) G 2
C C46B 0.6051(6) 0.4466(6) 0.3304(5) 0.057(3) Uiso d . P D 0.192(3) G 2
C C47B 0.6788(10) 0.4846(7) 0.3626(8) 0.056(3) Uiso d . P D 0.192(3) G 2
O O6B 0.7376(12) 0.4963(13) 0.3437(11) 0.064(3) Uiso d . P D 0.192(3) G 2
N N5B 0.6802(12) 0.5082(11) 0.4182(9) 0.043(3) Uiso d . P D 0.192(3) G 2
H H5NB 0.638356 0.499531 0.431532 0.051 Uiso calc U P R 0.192(3) G 2
C C48B 0.7506(12) 0.5486(9) 0.4580(10) 0.046(5) Uiso d . P D 0.192(3) G 2
H H48C 0.802448 0.533345 0.45155 0.055 Uiso calc U P R 0.192(3) G 2
H H48D 0.758251 0.542307 0.504132 0.055 Uiso calc U P R 0.192(3) G 2
C C49B 0.7348(16) 0.6261(11) 0.4395(15) 0.090(7) Uiso d U P D 0.192(3) G 2
H H49C 0.72383 0.631082 0.392727 0.108 Uiso calc U P R 0.192(3) G 2
H H49D 0.68364 0.640805 0.447356 0.108 Uiso calc U P R 0.192(3) G 2
C C50B 0.8032(17) 0.6712(11) 0.4747(14) 0.094(7) Uiso d U P D 0.192(3) G 2
H H50C 0.855256 0.654933 0.469204 0.113 Uiso calc U P R 0.192(3) G 2
H H50D 0.811782 0.668687 0.52133 0.113 Uiso calc U P R 0.192(3) G 2
C C51B 0.789(2) 0.7450(12) 0.4530(16) 0.102(8) Uiso d U P D 0.192(3) G 2
H H51D 0.735317 0.760632 0.455621 0.153 Uiso calc U P R 0.192(3) G 2
H H51E 0.78662 0.74872 0.408327 0.153 Uiso calc U P R 0.192(3) G 2
H H51F 0.834418 0.773125 0.481131 0.153 Uiso calc U P R 0.192(3) G 2
N N6B 0.5379(5) 0.4332(5) 0.3486(4) 0.045(3) Uiso d . P D 0.192(3) G 2
H H6NB 0.533141 0.44397 0.385751 0.054 Uiso calc U P R 0.192(3) G 2
C C52B 0.4784(13) 0.3994(15) 0.2978(8) 0.044(7) Uiso d . P D 0.192(3) G 2
C C39C 0.4590(8) 0.3625(9) 0.1806(7) 0.042(3) Uani d . P . 0.171(3) G 3
O O5C 0.4913(4) 0.3625(3) 0.1324(3) 0.0455(15) Uani d . P . 0.171(3) G 3
C C40C 0.4472(7) 0.3238(6) 0.0767(5) 0.055(3) Uani d . P . 0.171(3) G 3
H H40E 0.389607 0.341641 0.056035 0.065 Uiso calc U P R 0.171(3) G 3
H H40F 0.443754 0.275642 0.088454 0.065 Uiso calc U P R 0.171(3) G 3
C C41C 0.4950(7) 0.3297(6) 0.0310(4) 0.069(3) Uani d . P . 0.171(3) G 3
H H41E 0.547126 0.30254 0.047427 0.083 Uiso calc U P R 0.171(3) G 3
H H41F 0.510478 0.377771 0.027911 0.083 Uiso calc U P R 0.171(3) G 3
C C42C 0.436(2) 0.3019(16) -0.0405(16) 0.078(4) Uiso d . P . 0.171(3) G 3
H H42E 0.377482 0.317552 -0.051638 0.094 Uiso calc U P R 0.171(3) G 3
H H42F 0.457642 0.317695 -0.07417 0.094 Uiso calc U P R 0.171(3) G 3
C C43C 0.441(2) 0.236(2) -0.0346(17) 0.090(4) Uiso d . P . 0.171(3) G 3
H H43G 0.407298 0.214984 -0.075607 0.134 Uiso calc U P R 0.171(3) G 3
H H43H 0.4997 0.222013 -0.022996 0.134 Uiso calc U P R 0.171(3) G 3
H H43I 0.420113 0.221872 -0.000625 0.134 Uiso calc U P R 0.171(3) G 3
C C44C 0.5072(6) 0.4005(5) 0.2345(4) 0.041(2) Uani d . P . 0.171(3) G 3
C C45C 0.5832(4) 0.4384(4) 0.2531(4) 0.0403(19) Uiso d . P . 0.171(3) G 3
H H45C 0.617366 0.444958 0.227742 0.048 Uiso calc U P R 0.171(3) G 3
C C46C 0.5986(4) 0.4636(4) 0.3133(4) 0.0403(19) Uiso d . P . 0.171(3) G 3
C C47C 0.6685(4) 0.5063(4) 0.3518(3) 0.0469(16) Uiso d . P . 0.171(3) G 3
O O6C 0.7249(3) 0.5197(3) 0.3297(3) 0.0600(18) Uiso d . P . 0.171(3) G 3
N N5C 0.6675(4) 0.5333(4) 0.4067(3) 0.060(2) Uiso d . P D 0.171(3) G 3
H H5NC 0.626988 0.520745 0.420264 0.072 Uiso calc U P R 0.171(3) G 3
C C48C 0.7290(6) 0.5824(5) 0.4460(4) 0.079(3) Uiso d . P D 0.171(3) G 3
H H48E 0.705069 0.627939 0.43132 0.094 Uiso calc U P R 0.171(3) G 3
H H48F 0.778679 0.577948 0.433053 0.094 Uiso calc U P R 0.171(3) G 3
C C49C 0.7628(11) 0.5852(13) 0.5199(5) 0.045(5) Uiso d . P D 0.171(3) G 3
H H49E 0.745887 0.629054 0.533557 0.054 Uiso calc U P R 0.171(3) G 3
H H49F 0.735898 0.548482 0.536284 0.054 Uiso calc U P R 0.171(3) G 3
C C50C 0.8538(12) 0.5782(18) 0.5501(13) 0.099(10) Uiso d . P D 0.171(3) G 3
H H50E 0.866669 0.528992 0.554757 0.119 Uiso calc U P R 0.171(3) G 3
H H50F 0.870139 0.597213 0.594303 0.119 Uiso calc U P R 0.171(3) G 3
C C51C 0.9099(19) 0.6100(19) 0.5184(17) 0.104(11) Uiso d . P D 0.171(3) G 3
H H51G 0.968637 0.60077 0.544521 0.157 Uiso calc U P R 0.171(3) G 3
H H51H 0.897076 0.590621 0.47515 0.157 Uiso calc U P R 0.171(3) G 3
H H51I 0.900566 0.659236 0.514924 0.157 Uiso calc U P R 0.171(3) G 3
N N6C 0.5335(3) 0.4454(3) 0.3332(3) 0.0348(18) Uiso d . P . 0.171(3) G 3
H H6NC 0.528024 0.457794 0.369764 0.042 Uiso calc U P R 0.171(3) G 3
C C52C 0.4789(8) 0.4053(10) 0.2871(7) 0.038(4) Uani d . P . 0.171(3) G 3
C C39D 0.4645(13) 0.3529(13) 0.1918(8) 0.059(9) Uiso d . P . 0.241(3) G 4
O O5D 0.5007(7) 0.3431(5) 0.1463(5) 0.067(4) Uiso d . P . 0.241(3) G 4
C C40D 0.4551(11) 0.3074(9) 0.0888(7) 0.075(7) Uiso d . P . 0.241(3) G 4
H H40G 0.401173 0.330743 0.066406 0.09 Uiso calc U P R 0.241(3) G 4
H H40H 0.442766 0.260731 0.099682 0.09 Uiso calc U P R 0.241(3) G 4
C C41D 0.5051(13) 0.3042(9) 0.0451(9) 0.100(7) Uiso d . P . 0.241(3) G 4
H H41G 0.487291 0.262074 0.019482 0.12 Uiso calc U P R 0.241(3) G 4
H H41H 0.485093 0.342445 0.014379 0.12 Uiso calc U P R 0.241(3) G 4
C C42D 0.584(2) 0.3054(18) 0.0633(16) 0.138(9) Uiso d . P . 0.241(3) G 4
H H42G 0.600502 0.259632 0.082136 0.166 Uiso calc U P R 0.241(3) G 4
H H42H 0.600286 0.336796 0.100669 0.166 Uiso calc U P R 0.241(3) G 4
C C43D 0.653(3) 0.321(3) 0.030(3) 0.212(17) Uiso d . P . 0.241(3) G 4
H H43J 0.709691 0.316352 0.062325 0.318 Uiso calc U P R 0.241(3) G 4
H H43K 0.645987 0.289478 -0.005539 0.318 Uiso calc U P R 0.241(3) G 4
H H43L 0.645767 0.368027 0.013326 0.318 Uiso calc U P R 0.241(3) G 4
C C44D 0.5108(9) 0.3905(8) 0.2477(6) 0.048(3) Uiso d . P . 0.241(3) G 4
C C45D 0.5920(7) 0.4206(6) 0.2711(6) 0.064(4) Uiso d . P . 0.241(3) G 4
H H45D 0.630363 0.422163 0.248737 0.076 Uiso calc U P R 0.241(3) G 4
C C46D 0.6051(6) 0.4466(6) 0.3304(5) 0.057(3) Uiso d . P . 0.241(3) G 4
C C47D 0.6873(12) 0.4752(10) 0.3829(10) 0.056(3) Uiso d . P . 0.241(3) G 4
O O6D 0.7500(9) 0.4757(7) 0.3618(7) 0.064(3) Uiso d . P . 0.241(3) G 4
N N5D 0.6922(8) 0.4960(7) 0.4356(6) 0.043(3) Uiso d . P D 0.241(3) G 4
H H5ND 0.646664 0.495389 0.445569 0.051 Uiso calc U P R 0.241(3) G 4
C C48D 0.7704(8) 0.5226(7) 0.4842(7) 0.037(3) Uiso d . P D 0.241(3) G 4
H H48G 0.817083 0.490808 0.488382 0.044 Uiso calc U P R 0.241(3) G 4
H H48H 0.763561 0.525593 0.526732 0.044 Uiso calc U P R 0.241(3) G 4
C C49D 0.7926(14) 0.5952(8) 0.4642(12) 0.093(6) Uiso d U P D 0.241(3) G 4
H H49G 0.850743 0.606826 0.491607 0.112 Uiso calc U P R 0.241(3) G 4
H H49H 0.790064 0.593423 0.418791 0.112 Uiso calc U P R 0.241(3) G 4
C C50D 0.7355(11) 0.6496(8) 0.4704(9) 0.057(4) Uiso d U P D 0.241(3) G 4
H H50G 0.741339 0.653109 0.516431 0.068 Uiso calc U P R 0.241(3) G 4
H H50H 0.677076 0.635588 0.445886 0.068 Uiso calc U P R 0.241(3) G 4
C C51D 0.7493(17) 0.7193(10) 0.4472(13) 0.096(7) Uiso d U P D 0.241(3) G 4
H H51J 0.708764 0.751303 0.453402 0.144 Uiso calc U P R 0.241(3) G 4
H H51K 0.806333 0.73465 0.472024 0.144 Uiso calc U P R 0.241(3) G 4
H H51L 0.741891 0.717081 0.401282 0.144 Uiso calc U P R 0.241(3) G 4
N N6D 0.5379(5) 0.4332(5) 0.3486(4) 0.045(3) Uiso d . P . 0.241(3) G 4
H H6ND 0.533141 0.44397 0.385751 0.054 Uiso calc U P R 0.241(3) G 4
C C52D 0.4784(13) 0.3994(15) 0.2978(8) 0.044(7) Uiso d . P . 0.241(3) G 4
C C53 0.4031(2) 0.37384(17) 0.28893(17) 0.0410(8) Uani d . . . 1.0 . .
N N7A 0.8777(8) 0.4002(7) 0.2559(7) 0.0609(12) Uani d . P D 0.429(3) H 1
C C54A 0.9654(8) 0.3739(7) 0.2683(6) 0.058(5) Uiso d . P D 0.429(3) H 1
H H54A 0.963387 0.344913 0.231187 0.069 Uiso calc U P R 0.429(3) H 1
H H54B 1.001425 0.413416 0.268449 0.069 Uiso calc U P R 0.429(3) H 1
C C55A 1.0075(7) 0.3342(6) 0.3286(6) 0.051(4) Uiso d . P D 0.429(3) H 1
H H55A 0.974675 0.292512 0.327903 0.061 Uiso calc U P R 0.429(3) H 1
H H55B 1.008458 0.361716 0.366364 0.061 Uiso calc U P R 0.429(3) H 1
C C56A 1.0978(7) 0.3142(6) 0.3364(6) 0.063(4) Uiso d . P D 0.429(3) H 1
H H56A 1.097674 0.291415 0.296441 0.075 Uiso calc U P R 0.429(3) H 1
H H56B 1.132424 0.355813 0.342394 0.075 Uiso calc U P R 0.429(3) H 1
C C57A 1.1361(7) 0.2679(6) 0.3924(6) 0.065(3) Uiso d . P D 0.429(3) H 1
H H57A 1.193331 0.256431 0.395645 0.098 Uiso calc U P R 0.429(3) H 1
H H57B 1.13738 0.290603 0.43221 0.098 Uiso calc U P R 0.429(3) H 1
H H57C 1.102639 0.226223 0.38627 0.098 Uiso calc U P R 0.429(3) H 1
C C58A 0.8844(13) 0.4514(9) 0.3080(9) 0.064(8) Uiso d . P D 0.429(3) H 1
H H58A 0.89718 0.426809 0.349452 0.076 Uiso calc U P R 0.429(3) H 1
H H58B 0.829144 0.473493 0.298111 0.076 Uiso calc U P R 0.429(3) H 1
C C59A 0.9501(15) 0.5065(11) 0.3171(11) 0.082(7) Uiso d U P D 0.429(3) H 1
H H59A 0.945849 0.52386 0.274045 0.099 Uiso calc U P R 0.429(3) H 1
H H59B 1.006294 0.485905 0.337132 0.099 Uiso calc U P R 0.429(3) H 1
C C60A 0.9428(12) 0.5675(8) 0.3592(8) 0.094(5) Uiso d . P D 0.429(3) H 1
H H60A 0.885813 0.586663 0.339034 0.112 Uiso calc U P R 0.429(3) H 1
H H60B 0.946483 0.549081 0.401795 0.112 Uiso calc U P R 0.429(3) H 1
C C61A 1.0021(9) 0.6242(7) 0.3714(8) 0.098(4) Uiso d . P D 0.429(3) H 1
H H61A 0.988549 0.6581 0.398664 0.147 Uiso calc U P R 0.429(3) H 1
H H61B 1.059177 0.60734 0.393332 0.147 Uiso calc U P R 0.429(3) H 1
H H61C 0.998128 0.645157 0.330179 0.147 Uiso calc U P R 0.429(3) H 1
C C62A 0.8422(8) 0.4318(9) 0.1894(7) 0.061(6) Uiso d . P D 0.429(3) H 1
H H62A 0.838072 0.395873 0.157 0.073 Uiso calc U P R 0.429(3) H 1
H H62B 0.882486 0.466194 0.185463 0.073 Uiso calc U P R 0.429(3) H 1
C C63A 0.7552(6) 0.4661(6) 0.1718(5) 0.045(3) Uiso d . P D 0.429(3) H 1
H H63A 0.715413 0.433612 0.17956 0.054 Uiso calc U P R 0.429(3) H 1
H H63B 0.759963 0.50591 0.200323 0.054 Uiso calc U P R 0.429(3) H 1
C C64A 0.7216(8) 0.4887(8) 0.1032(6) 0.074(4) Uiso d . P D 0.429(3) H 1
H H64A 0.720106 0.449421 0.074839 0.089 Uiso calc U P R 0.429(3) H 1
H H64B 0.75982 0.523215 0.096155 0.089 Uiso calc U P R 0.429(3) H 1
C C65A 0.6344(8) 0.5187(9) 0.0845(7) 0.090(5) Uiso d . P D 0.429(3) H 1
H H65A 0.614962 0.53283 0.039083 0.135 Uiso calc U P R 0.429(3) H 1
H H65B 0.596 0.484481 0.090487 0.135 Uiso calc U P R 0.429(3) H 1
H H65C 0.635714 0.558274 0.111803 0.135 Uiso calc U P R 0.429(3) H 1
C C66A 0.8177(10) 0.3481(8) 0.2651(8) 0.062(6) Uiso d . P D 0.429(3) H 1
H H66A 0.842664 0.32836 0.308931 0.075 Uiso calc U P R 0.429(3) H 1
H H66B 0.765269 0.371537 0.262791 0.075 Uiso calc U P R 0.429(3) H 1
C C67A 0.7963(12) 0.2917(8) 0.2168(8) 0.096(6) Uiso d . P D 0.429(3) H 1
H H67A 0.8476 0.26681 0.218776 0.115 Uiso calc U P R 0.429(3) H 1
H H67B 0.769304 0.310012 0.172601 0.115 Uiso calc U P R 0.429(3) H 1
C C68A 0.7340(10) 0.2426(7) 0.2345(7) 0.087(4) Uiso d . P D 0.429(3) H 1
H H68A 0.760923 0.227314 0.279779 0.104 Uiso calc U P R 0.429(3) H 1
H H68B 0.682916 0.268376 0.231556 0.104 Uiso calc U P R 0.429(3) H 1
C C69A 0.710(2) 0.1835(13) 0.1929(15) 0.211(9) Uiso d U P D 0.429(3) H 1
H H69A 0.671595 0.155208 0.206245 0.317 Uiso calc U P R 0.429(3) H 1
H H69B 0.682039 0.198116 0.148076 0.317 Uiso calc U P R 0.429(3) H 1
H H69C 0.760106 0.157022 0.196336 0.317 Uiso calc U P R 0.429(3) H 1
N N7B 0.8733(6) 0.4084(5) 0.2562(5) 0.0609(12) Uani d . P D 0.171(3) I 2
C C54B 0.9496(6) 0.3684(5) 0.2546(5) 0.055(3) Uiso d . P D 0.171(3) I 2
H H54C 0.931816 0.338545 0.216128 0.065 Uiso calc U P R 0.171(3) I 2
H H54D 0.99124 0.400944 0.24972 0.065 Uiso calc U P R 0.171(3) I 2
C C55B 0.9911(6) 0.3256(5) 0.3134(5) 0.066(4) Uiso d . P D 0.171(3) I 2
H H55C 0.956489 0.284806 0.311833 0.079 Uiso calc U P R 0.171(3) I 2
H H55D 0.995156 0.351874 0.352558 0.079 Uiso calc U P R 0.171(3) I 2
C C56B 1.0791(5) 0.3036(4) 0.3174(4) 0.055(2) Uiso d . P D 0.171(3) I 2
H H56C 1.07593 0.284321 0.275274 0.066 Uiso calc U P R 0.171(3) I 2
H H56D 1.115948 0.344053 0.325902 0.066 Uiso calc U P R 0.171(3) I 2
C C57B 1.1169(7) 0.2522(5) 0.3690(5) 0.086(3) Uiso d . P D 0.171(3) I 2
H H57D 1.172877 0.239852 0.369537 0.129 Uiso calc U P R 0.171(3) I 2
H H57E 1.121434 0.27127 0.411008 0.129 Uiso calc U P R 0.171(3) I 2
H H57F 1.081405 0.211521 0.360367 0.129 Uiso calc U P R 0.171(3) I 2
C C58B 0.8936(9) 0.4581(7) 0.3114(7) 0.065(6) Uiso d . P D 0.171(3) I 2
H H58C 0.924178 0.433865 0.35219 0.078 Uiso calc U P R 0.171(3) I 2
H H58D 0.840612 0.475435 0.314355 0.078 Uiso calc U P R 0.171(3) I 2
C C59B 0.947(3) 0.5187(19) 0.3045(13) 0.048(8) Uiso d U P D 0.171(3) I 2
H H59C 0.910985 0.551628 0.272915 0.058 Uiso calc U P R 0.171(3) I 2
H H59D 0.990877 0.502611 0.28833 0.058 Uiso calc U P R 0.171(3) I 2
C C60B 0.988(3) 0.5538(14) 0.3712(13) 0.057(13) Uiso d . P D 0.171(3) I 2
H H60C 1.014598 0.596439 0.364241 0.069 Uiso calc U P R 0.171(3) I 2
H H60D 0.942797 0.566794 0.387251 0.069 Uiso calc U P R 0.171(3) I 2
C C61B 1.0509(17) 0.5157(14) 0.4224(12) 0.067(7) Uiso d . P D 0.171(3) I 2
H H61D 1.071535 0.543603 0.461572 0.101 Uiso calc U P R 0.171(3) I 2
H H61E 1.025517 0.474012 0.431569 0.101 Uiso calc U P R 0.171(3) I 2
H H61F 1.097641 0.503789 0.408455 0.101 Uiso calc U P R 0.171(3) I 2
C C62B 0.8414(7) 0.4462(7) 0.1923(5) 0.064(5) Uiso d . P D 0.171(3) I 2
H H62C 0.83375 0.412703 0.157189 0.077 Uiso calc U P R 0.171(3) I 2
H H62D 0.885644 0.478279 0.191209 0.077 Uiso calc U P R 0.171(3) I 2
C C63B 0.7593(9) 0.4863(8) 0.1769(6) 0.112(6) Uiso d . P D 0.171(3) I 2
H H63C 0.715748 0.456631 0.183031 0.134 Uiso calc U P R 0.171(3) I 2
H H63D 0.768263 0.525346 0.20681 0.134 Uiso calc U P R 0.171(3) I 2
C C64B 0.7304(7) 0.5114(6) 0.1084(5) 0.082(4) Uiso d . P D 0.171(3) I 2
H H64C 0.726462 0.472167 0.079433 0.099 Uiso calc U P R 0.171(3) I 2
H H64D 0.773208 0.542833 0.103713 0.099 Uiso calc U P R 0.171(3) I 2
C C65B 0.6472(8) 0.5474(8) 0.0866(7) 0.117(5) Uiso d . P D 0.171(3) I 2
H H65D 0.632895 0.562154 0.041682 0.175 Uiso calc U P R 0.171(3) I 2
H H65E 0.603891 0.516402 0.089843 0.175 Uiso calc U P R 0.171(3) I 2
H H65F 0.650716 0.587187 0.114164 0.175 Uiso calc U P R 0.171(3) I 2
C C66B 0.8080(9) 0.3597(7) 0.2627(7) 0.091(7) Uiso d . P D 0.171(3) I 2
H H66C 0.832406 0.335899 0.304598 0.109 Uiso calc U P R 0.171(3) I 2
H H66D 0.760122 0.386949 0.264601 0.109 Uiso calc U P R 0.171(3) I 2
C C67B 0.7741(8) 0.3066(7) 0.2108(6) 0.093(5) Uiso d . P D 0.171(3) I 2
H H67C 0.820082 0.275963 0.210767 0.112 Uiso calc U P R 0.171(3) I 2
H H67D 0.751729 0.32915 0.168109 0.112 Uiso calc U P R 0.171(3) I 2
C C68B 0.7010(11) 0.2627(9) 0.2223(9) 0.151(7) Uiso d . P D 0.171(3) I 2
H H68C 0.721473 0.244298 0.26681 0.181 Uiso calc U P R 0.171(3) I 2
H H68D 0.652403 0.292561 0.217636 0.181 Uiso calc U P R 0.171(3) I 2
C C69B 0.6743(14) 0.2066(11) 0.1761(11) 0.207(8) Uiso d U P D 0.171(3) I 2
H H69D 0.629854 0.180812 0.184181 0.31 Uiso calc U P R 0.171(3) I 2
H H69E 0.653131 0.224873 0.132053 0.31 Uiso calc U P R 0.171(3) I 2
H H69F 0.722132 0.176659 0.181177 0.31 Uiso calc U P R 0.171(3) I 2
N N7C 0.8733(6) 0.4084(5) 0.2562(5) 0.0609(12) Uani d . P D 0.101(3) J 3
C C54C 0.9496(6) 0.3684(5) 0.2546(5) 0.055(3) Uiso d . P . 0.101(3) J 3
H H54E 0.931816 0.338545 0.216128 0.065 Uiso calc U P R 0.101(3) J 3
H H54F 0.99124 0.400944 0.24972 0.065 Uiso calc U P R 0.101(3) J 3
C C55C 0.9911(6) 0.3256(5) 0.3134(5) 0.066(4) Uiso d . P . 0.101(3) J 3
H H55E 0.956489 0.284806 0.311833 0.079 Uiso calc U P R 0.101(3) J 3
H H55F 0.995156 0.351874 0.352558 0.079 Uiso calc U P R 0.101(3) J 3
C C56C 1.0791(5) 0.3036(4) 0.3174(4) 0.055(2) Uiso d . P . 0.101(3) J 3
H H56E 1.07593 0.284321 0.275274 0.066 Uiso calc U P R 0.101(3) J 3
H H56F 1.115948 0.344053 0.325902 0.066 Uiso calc U P R 0.101(3) J 3
C C57C 1.1169(7) 0.2522(5) 0.3690(5) 0.086(3) Uiso d . P . 0.101(3) J 3
H H57G 1.172877 0.239852 0.369537 0.129 Uiso calc U P R 0.101(3) J 3
H H57H 1.121434 0.27127 0.411008 0.129 Uiso calc U P R 0.101(3) J 3
H H57I 1.081405 0.211521 0.360367 0.129 Uiso calc U P R 0.101(3) J 3
C C58C 0.8936(9) 0.4581(7) 0.3114(7) 0.065(6) Uiso d . P D 0.101(3) J 3
H H58E 0.840391 0.477797 0.311768 0.078 Uiso calc U P R 0.101(3) J 3
H H58F 0.919026 0.432515 0.352247 0.078 Uiso calc U P R 0.101(3) J 3
C C59C 0.951(6) 0.515(4) 0.311(2) 0.046(10) Uiso d U P D 0.101(3) J 3
H H59E 0.994563 0.496357 0.295199 0.055 Uiso calc U P R 0.101(3) J 3
H H59F 0.918243 0.548113 0.277573 0.055 Uiso calc U P R 0.101(3) J 3
C C60C 0.997(7) 0.556(4) 0.370(2) 0.14(7) Uiso d . P D 0.101(3) J 3
H H60E 0.971271 0.60157 0.366097 0.17 Uiso calc U P R 0.101(3) J 3
H H60F 1.055906 0.561425 0.373998 0.17 Uiso calc U P R 0.101(3) J 3
C C61C 0.994(3) 0.523(2) 0.4310(19) 0.062(11) Uiso d . P D 0.101(3) J 3
H H61G 1.02478 0.55164 0.468206 0.093 Uiso calc U P R 0.101(3) J 3
H H61H 0.935923 0.518344 0.428172 0.093 Uiso calc U P R 0.101(3) J 3
H H61I 1.020601 0.478179 0.436077 0.093 Uiso calc U P R 0.101(3) J 3
C C62C 0.8414(7) 0.4462(7) 0.1923(5) 0.064(5) Uiso d . P . 0.101(3) J 3
H H62E 0.83375 0.412703 0.157189 0.077 Uiso calc U P R 0.101(3) J 3
H H62F 0.885644 0.478279 0.191209 0.077 Uiso calc U P R 0.101(3) J 3
C C63C 0.7593(9) 0.4863(8) 0.1769(6) 0.112(6) Uiso d . P . 0.101(3) J 3
H H63E 0.715748 0.456631 0.183031 0.134 Uiso calc U P R 0.101(3) J 3
H H63F 0.768263 0.525346 0.20681 0.134 Uiso calc U P R 0.101(3) J 3
C C64C 0.7304(7) 0.5114(6) 0.1084(5) 0.082(4) Uiso d . P . 0.101(3) J 3
H H64E 0.726462 0.472167 0.079433 0.099 Uiso calc U P R 0.101(3) J 3
H H64F 0.773208 0.542833 0.103713 0.099 Uiso calc U P R 0.101(3) J 3
C C65C 0.6472(8) 0.5474(8) 0.0866(7) 0.117(5) Uiso d . P . 0.101(3) J 3
H H65G 0.632895 0.562154 0.041682 0.175 Uiso calc U P R 0.101(3) J 3
H H65H 0.603891 0.516402 0.089843 0.175 Uiso calc U P R 0.101(3) J 3
H H65I 0.650716 0.587187 0.114164 0.175 Uiso calc U P R 0.101(3) J 3
C C66C 0.8080(9) 0.3597(7) 0.2627(7) 0.091(7) Uiso d . P . 0.101(3) J 3
H H66E 0.832406 0.335899 0.304598 0.109 Uiso calc U P R 0.101(3) J 3
H H66F 0.760122 0.386949 0.264601 0.109 Uiso calc U P R 0.101(3) J 3
C C67C 0.7741(8) 0.3066(7) 0.2108(6) 0.093(5) Uiso d . P . 0.101(3) J 3
H H67E 0.820082 0.275963 0.210767 0.112 Uiso calc U P R 0.101(3) J 3
H H67F 0.751729 0.32915 0.168109 0.112 Uiso calc U P R 0.101(3) J 3
C C68C 0.7010(11) 0.2627(9) 0.2223(9) 0.151(7) Uiso d . P . 0.101(3) J 3
H H68E 0.721473 0.244298 0.26681 0.181 Uiso calc U P R 0.101(3) J 3
H H68F 0.652403 0.292561 0.217636 0.181 Uiso calc U P R 0.101(3) J 3
C C69C 0.6743(14) 0.2066(11) 0.1761(11) 0.207(8) Uiso d . P . 0.101(3) J 3
H H69G 0.629854 0.180812 0.184181 0.31 Uiso calc U P R 0.101(3) J 3
H H69H 0.653131 0.224873 0.132053 0.31 Uiso calc U P R 0.101(3) J 3
H H69I 0.722132 0.176659 0.181177 0.31 Uiso calc U P R 0.101(3) J 3
N N7D 0.8733(6) 0.4084(5) 0.2562(5) 0.0609(12) Uani d . P D 0.299(3) K 4
C C54D 0.9496(6) 0.3684(5) 0.2546(5) 0.055(3) Uiso d . P . 0.299(3) K 4
H H54G 0.931816 0.338545 0.216128 0.065 Uiso calc U P R 0.299(3) K 4
H H54H 0.99124 0.400944 0.24972 0.065 Uiso calc U P R 0.299(3) K 4
C C55D 0.9911(6) 0.3256(5) 0.3134(5) 0.066(4) Uiso d . P . 0.299(3) K 4
H H55G 0.956489 0.284806 0.311833 0.079 Uiso calc U P R 0.299(3) K 4
H H55H 0.995156 0.351874 0.352558 0.079 Uiso calc U P R 0.299(3) K 4
C C56D 1.0791(5) 0.3036(4) 0.3174(4) 0.055(2) Uiso d . P . 0.299(3) K 4
H H56G 1.07593 0.284321 0.275274 0.066 Uiso calc U P R 0.299(3) K 4
H H56H 1.115948 0.344053 0.325902 0.066 Uiso calc U P R 0.299(3) K 4
C C57D 1.1169(7) 0.2522(5) 0.3690(5) 0.086(3) Uiso d . P . 0.299(3) K 4
H H57J 1.172877 0.239852 0.369537 0.129 Uiso calc U P R 0.299(3) K 4
H H57K 1.121434 0.27127 0.411008 0.129 Uiso calc U P R 0.299(3) K 4
H H57L 1.081405 0.211521 0.360367 0.129 Uiso calc U P R 0.299(3) K 4
C C58D 0.8936(9) 0.4581(7) 0.3114(7) 0.065(6) Uiso d . P D 0.299(3) K 4
H H58G 0.843147 0.486353 0.304349 0.078 Uiso calc U P R 0.299(3) K 4
H H58H 0.902742 0.431458 0.351301 0.078 Uiso calc U P R 0.299(3) K 4
C C59D 0.9668(16) 0.5054(14) 0.3244(13) 0.091(7) Uiso d U P D 0.299(3) K 4
H H59G 1.020434 0.480369 0.335618 0.109 Uiso calc U P R 0.299(3) K 4
H H59H 0.960134 0.535732 0.287128 0.109 Uiso calc U P R 0.299(3) K 4
C C60D 0.9610(14) 0.5440(10) 0.3810(10) 0.072(6) Uiso d . P D 0.299(3) K 4
H H60G 0.964025 0.511631 0.416112 0.087 Uiso calc U P R 0.299(3) K 4
H H60H 0.906176 0.567474 0.368166 0.087 Uiso calc U P R 0.299(3) K 4
C C61D 1.0301(14) 0.5953(13) 0.4056(13) 0.128(9) Uiso d . P D 0.299(3) K 4
H H61J 1.024444 0.619511 0.442553 0.192 Uiso calc U P R 0.299(3) K 4
H H61K 1.08438 0.572011 0.419089 0.192 Uiso calc U P R 0.299(3) K 4
H H61L 1.026573 0.627814 0.371179 0.192 Uiso calc U P R 0.299(3) K 4
C C62D 0.8414(7) 0.4462(7) 0.1923(5) 0.064(5) Uiso d . P . 0.299(3) K 4
H H62G 0.83375 0.412703 0.157189 0.077 Uiso calc U P R 0.299(3) K 4
H H62H 0.885644 0.478279 0.191209 0.077 Uiso calc U P R 0.299(3) K 4
C C63D 0.7593(9) 0.4863(8) 0.1769(6) 0.112(6) Uiso d . P . 0.299(3) K 4
H H63G 0.715748 0.456631 0.183031 0.134 Uiso calc U P R 0.299(3) K 4
H H63H 0.768263 0.525346 0.20681 0.134 Uiso calc U P R 0.299(3) K 4
C C64D 0.7304(7) 0.5114(6) 0.1084(5) 0.082(4) Uiso d . P . 0.299(3) K 4
H H64G 0.726462 0.472167 0.079433 0.099 Uiso calc U P R 0.299(3) K 4
H H64H 0.773208 0.542833 0.103713 0.099 Uiso calc U P R 0.299(3) K 4
C C65D 0.6472(8) 0.5474(8) 0.0866(7) 0.117(5) Uiso d . P . 0.299(3) K 4
H H65J 0.632895 0.562154 0.041682 0.175 Uiso calc U P R 0.299(3) K 4
H H65K 0.603891 0.516402 0.089843 0.175 Uiso calc U P R 0.299(3) K 4
H H65L 0.650716 0.587187 0.114164 0.175 Uiso calc U P R 0.299(3) K 4
C C66D 0.8080(9) 0.3597(7) 0.2627(7) 0.091(7) Uiso d . P . 0.299(3) K 4
H H66G 0.832406 0.335899 0.304598 0.109 Uiso calc U P R 0.299(3) K 4
H H66H 0.760122 0.386949 0.264601 0.109 Uiso calc U P R 0.299(3) K 4
C C67D 0.7741(8) 0.3066(7) 0.2108(6) 0.093(5) Uiso d . P . 0.299(3) K 4
H H67G 0.820082 0.275963 0.210767 0.112 Uiso calc U P R 0.299(3) K 4
H H67H 0.751729 0.32915 0.168109 0.112 Uiso calc U P R 0.299(3) K 4
C C68D 0.7010(11) 0.2627(9) 0.2223(9) 0.151(7) Uiso d . P . 0.299(3) K 4
H H68G 0.721473 0.244298 0.26681 0.181 Uiso calc U P R 0.299(3) K 4
H H68H 0.652403 0.292561 0.217636 0.181 Uiso calc U P R 0.299(3) K 4
C C69D 0.6743(14) 0.2066(11) 0.1761(11) 0.207(8) Uiso d . P . 0.299(3) K 4
H H69J 0.629854 0.180812 0.184181 0.31 Uiso calc U P R 0.299(3) K 4
H H69K 0.653131 0.224873 0.132053 0.31 Uiso calc U P R 0.299(3) K 4
H H69L 0.722132 0.176659 0.181177 0.31 Uiso calc U P R 0.299(3) K 4
N N1S 0.6193(4) 0.1260(3) 0.3167(3) 0.1149(18) Uani d . . . 1.0 . .
C C1S 0.5672(3) 0.1646(3) 0.3097(3) 0.0780(14) Uani d . . . 1.0 . .
C C2S 0.4999(3) 0.2114(2) 0.3031(3) 0.0845(15) Uani d . . . 1.0 . .
H H2SA 0.453975 0.202826 0.262168 0.101 Uiso calc U . R 1.0 . .
H H2SB 0.520143 0.258105 0.303459 0.101 Uiso calc U . R 1.0 . .
H H2SC 0.479822 0.205138 0.339079 0.101 Uiso calc U . R 1.0 . .
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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F3A Si1A F3A . 3_666 180.0 ?
F3A Si1A F1A . . 90.89(14) ?
F3A Si1A F1A 3_666 . 89.11(14) ?
F3A Si1A F1A . 3_666 89.11(14) ?
F3A Si1A F1A 3_666 3_666 90.89(14) ?
F1A Si1A F1A . 3_666 180.0 ?
F3A Si1A F2A . . 90.57(14) ?
F3A Si1A F2A 3_666 . 89.43(14) ?
F1A Si1A F2A . . 90.98(14) ?
F1A Si1A F2A 3_666 . 89.02(14) ?
F3A Si1A F2A . 3_666 89.43(14) ?
F3A Si1A F2A 3_666 3_666 90.57(14) ?
F1A Si1A F2A . 3_666 89.02(14) ?
F1A Si1A F2A 3_666 3_666 90.98(14) ?
F2A Si1A F2A . 3_666 180.0(2) ?
F1B Si1B F2B . . 97.7(13) ?
F1B Si1B F2B 3_666 . 82.3(13) ?
F2B Si1B F2B 3_666 . 180.0(3) ?
F1B Si1B F3B . . 86.5(13) ?
F1B Si1B F3B 3_666 . 93.5(13) ?
F2B Si1B F3B 3_666 . 89.3(13) ?
F2B Si1B F3B . . 90.7(13) ?
F1B Si1B F3B . 3_666 93.5(13) ?
F1B Si1B F3B 3_666 3_666 86.5(13) ?
F2B Si1B F3B 3_666 3_666 90.7(13) ?
F2B Si1B F3B . 3_666 89.3(13) ?
F3B Si1B F3B . 3_666 180.(2) ?
C5 O1 C6 . . 117.9(3) ?
C22 O3 C23 . . 117.1(3) ?
C18 N2 C12 . . 108.9(3) ?
C18 N2 H2N . . 125.5 ?
C12 N2 H2N . . 125.5 ?
C35 N4 C29 . . 108.1(3) ?
C35 N4 H4N4 . . 125.9 ?
C29 N4 H4N4 . . 125.9 ?
C53 C1 C36 . . 104.2(3) ?
C53 C1 C19 . . 105.2(3) ?
C36 C1 C19 . . 105.8(3) ?
C53 C1 H1 . . 113.6 ?
C36 C1 H1 . . 113.6 ?
C19 C1 H1 . . 113.6 ?
C3 C2 C20 . . 106.9(3) ?
C3 C2 C37 . . 106.6(3) ?
C20 C2 C37 . . 104.0(3) ?
C3 C2 H2 . . 112.9 ?
C20 C2 H2 . . 112.9 ?
C37 C2 H2 . . 112.9 ?
C19 C3 C4 . . 121.6(3) ?
C19 C3 C2 . . 112.3(3) ?
C4 C3 C2 . . 126.1(3) ?
C5 C4 C3 . . 119.6(3) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
O1 C5 C4 . . 125.1(3) ?
O1 C5 C10 . . 115.0(3) ?
C4 C5 C10 . . 119.8(3) ?
O1 C6 C7B . . 107.9(3) ?
O1 C6 C7A . . 107.9(3) ?
O1 C6 H6A . . 110.1 ?
C7A C6 H6A . . 110.1 ?
O1 C6 H6B . . 110.1 ?
C7A C6 H6B . . 110.1 ?
H6A C6 H6B . . 108.4 ?
C6 C7A C8A . . 116.1(4) ?
C6 C7A H7A . . 108.3 ?
C8A C7A H7A . . 108.3 ?
C6 C7A H7B . . 108.3 ?
C8A C7A H7B . . 108.3 ?
H7A C7A H7B . . 107.4 ?
C7A C8A C9A . . 113.2(5) ?
C7A C8A H8A . . 108.9 ?
C9A C8A H8A . . 108.9 ?
C7A C8A H8B . . 108.9 ?
C9A C8A H8B . . 108.9 ?
H8A C8A H8B . . 107.8 ?
C8A C9A H9A . . 109.5 ?
C8A C9A H9B . . 109.5 ?
H9A C9A H9B . . 109.5 ?
C8A C9A H9C . . 109.5 ?
H9A C9A H9C . . 109.5 ?
H9B C9A H9C . . 109.5 ?
C6 C7B C8B . . 99.1(19) ?
C6 C7B H7C . . 111.9 ?
C8B C7B H7C . . 111.9 ?
C6 C7B H7D . . 111.9 ?
C8B C7B H7D . . 111.9 ?
H7C C7B H7D . . 109.6 ?
C9B C8B C7B . . 110.(3) ?
C9B C8B H8C . . 109.7 ?
C7B C8B H8C . . 109.7 ?
C9B C8B H8D . . 109.7 ?
C7B C8B H8D . . 109.7 ?
H8C C8B H8D . . 108.2 ?
C8B C9B H9D . . 109.5 ?
C8B C9B H9E . . 109.5 ?
H9D C9B H9E . . 109.5 ?
C8B C9B H9F . . 109.5 ?
H9D C9B H9F . . 109.5 ?
H9E C9B H9F . . 109.5 ?
C5 C10 C18 . . 119.0(3) ?
C5 C10 C11 . . 134.4(3) ?
C18 C10 C11 . . 106.5(3) ?
C12 C11 C10 . . 107.7(3) ?
C12 C11 H11 . . 126.1 ?
C10 C11 H11 . . 126.1 ?
C11 C12 N2 . . 108.9(3) ?
C11 C12 C13 . . 127.3(3) ?
N2 C12 C13 . . 123.8(3) ?
O2 C13 N1B . . 122.4(3) ?
O2 C13 N1A . . 122.4(3) ?
O2 C13 C12 . . 120.1(4) ?
N1B C13 C12 . . 117.5(3) ?
N1A C13 C12 . . 117.5(3) ?
C13 N1A C14A . . 123.0(6) ?
C13 N1A H1A . . 118.5 ?
C14A N1A H1A . . 118.5 ?
N1A C14A C15A . . 112.6(7) ?
N1A C14A H14A . . 109.1 ?
C15A C14A H14A . . 109.1 ?
N1A C14A H14B . . 109.1 ?
C15A C14A H14B . . 109.1 ?
H14A C14A H14B . . 107.8 ?
C16A C15A C14A . . 116.2(7) ?
C16A C15A H15A . . 108.2 ?
C14A C15A H15A . . 108.2 ?
C16A C15A H15B . . 108.2 ?
C14A C15A H15B . . 108.2 ?
H15A C15A H15B . . 107.4 ?
C15A C16A C17A . . 114.2(6) ?
C15A C16A H16A . . 108.7 ?
C17A C16A H16A . . 108.7 ?
C15A C16A H16B . . 108.7 ?
C17A C16A H16B . . 108.7 ?
H16A C16A H16B . . 107.6 ?
C16A C17A H17A . . 109.5 ?
C16A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C16A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
C13 N1B C14B . . 120.2(11) ?
C13 N1B H1B . . 119.9 ?
C14B N1B H1B . . 119.9 ?
N1B C14B C15B . . 110.6(11) ?
N1B C14B H14C . . 109.5 ?
C15B C14B H14C . . 109.5 ?
N1B C14B H14D . . 109.5 ?
C15B C14B H14D . . 109.5 ?
H14C C14B H14D . . 108.1 ?
C16B C15B C14B . . 108.6(13) ?
C16B C15B H15C . . 110.0 ?
C14B C15B H15C . . 110.0 ?
C16B C15B H15D . . 110.0 ?
C14B C15B H15D . . 110.0 ?
H15C C15B H15D . . 108.3 ?
C15B C16B C17B . . 113.3(15) ?
C15B C16B H16C . . 108.9 ?
C17B C16B H16C . . 108.9 ?
C15B C16B H16D . . 108.9 ?
C17B C16B H16D . . 108.9 ?
H16C C16B H16D . . 107.7 ?
C16B C17B H17D . . 109.5 ?
C16B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C16B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
N2 C18 C19 . . 130.8(3) ?
N2 C18 C10 . . 107.9(3) ?
C19 C18 C10 . . 121.3(3) ?
C3 C19 C18 . . 118.6(3) ?
C3 C19 C1 . . 114.2(3) ?
C18 C19 C1 . . 127.2(3) ?
C36 C20 C21 . . 122.0(3) ?
C36 C20 C2 . . 111.7(3) ?
C21 C20 C2 . . 126.2(3) ?
C22 C21 C20 . . 119.7(3) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
C21 C22 O3 . . 125.2(3) ?
C21 C22 C27 . . 119.9(3) ?
O3 C22 C27 . . 114.9(3) ?
O3 C23 C24 . . 107.0(3) ?
O3 C23 H23A . . 110.3 ?
C24 C23 H23A . . 110.3 ?
O3 C23 H23B . . 110.3 ?
C24 C23 H23B . . 110.3 ?
H23A C23 H23B . . 108.6 ?
C23 C24 C25 . . 113.5(3) ?
C23 C24 H24A . . 108.9 ?
C25 C24 H24A . . 108.9 ?
C23 C24 H24B . . 108.9 ?
C25 C24 H24B . . 108.9 ?
H24A C24 H24B . . 107.7 ?
C24 C25 C26 . . 112.8(3) ?
C24 C25 H25A . . 109.0 ?
C26 C25 H25A . . 109.0 ?
C24 C25 H25B . . 109.0 ?
C26 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C22 C27 C35 . . 119.0(3) ?
C22 C27 C28 . . 134.5(3) ?
C35 C27 C28 . . 106.3(3) ?
C29 C28 C27 . . 107.6(3) ?
C29 C28 H28 . . 126.2 ?
C27 C28 H28 . . 126.2 ?
C28 C29 N4 . . 109.9(3) ?
C28 C29 C30 . . 126.5(3) ?
N4 C29 C30 . . 123.5(3) ?
O4 C30 N3B . . 122.4(4) ?
O4 C30 N3A . . 122.4(4) ?
O4 C30 C29 . . 119.5(4) ?
N3B C30 C29 . . 118.1(3) ?
N3A C30 C29 . . 118.1(3) ?
C30 N3A C31A . . 115.4(6) ?
C30 N3A H3A . . 122.3 ?
C31A N3A H3A . . 122.3 ?
N3A C31A C32A . . 108.0(7) ?
N3A C31A H31A . . 110.1 ?
C32A C31A H31A . . 110.1 ?
N3A C31A H31B . . 110.1 ?
C32A C31A H31B . . 110.1 ?
H31A C31A H31B . . 108.4 ?
C33A C32A C31A . . 115.4(10) ?
C33A C32A H32A . . 108.4 ?
C31A C32A H32A . . 108.4 ?
C33A C32A H32B . . 108.4 ?
C31A C32A H32B . . 108.4 ?
H32A C32A H32B . . 107.5 ?
C32A C33A C34A . . 116.8(9) ?
C32A C33A H33A . . 108.1 ?
C34A C33A H33A . . 108.1 ?
C32A C33A H33B . . 108.1 ?
C34A C33A H33B . . 108.1 ?
H33A C33A H33B . . 107.3 ?
C33A C34A H34A . . 109.5 ?
C33A C34A H34B . . 109.5 ?
H34A C34A H34B . . 109.5 ?
C33A C34A H34C . . 109.5 ?
H34A C34A H34C . . 109.5 ?
H34B C34A H34C . . 109.5 ?
C30 N3B C31B . . 129.6(6) ?
C30 N3B H3B . . 115.2 ?
C31B N3B H3B . . 115.2 ?
C32B C31B N3B . . 118.0(11) ?
C32B C31B H31C . . 107.8 ?
N3B C31B H31C . . 107.8 ?
C32B C31B H31D . . 107.8 ?
N3B C31B H31D . . 107.8 ?
H31C C31B H31D . . 107.1 ?
C31B C32B C33B . . 114.0(14) ?
C31B C32B H32C . . 108.7 ?
C33B C32B H32C . . 108.7 ?
C31B C32B H32D . . 108.7 ?
C33B C32B H32D . . 108.7 ?
H32C C32B H32D . . 107.6 ?
C34B C33B C32B . . 123.5(14) ?
C34B C33B H33C . . 106.5 ?
C32B C33B H33C . . 106.5 ?
C34B C33B H33D . . 106.5 ?
C32B C33B H33D . . 106.5 ?
H33C C33B H33D . . 106.5 ?
C33B C34B H34D . . 109.5 ?
C33B C34B H34E . . 109.5 ?
H34D C34B H34E . . 109.5 ?
C33B C34B H34F . . 109.5 ?
H34D C34B H34F . . 109.5 ?
H34E C34B H34F . . 109.5 ?
N4 C35 C36 . . 130.2(3) ?
N4 C35 C27 . . 108.1(3) ?
C36 C35 C27 . . 121.5(3) ?
C20 C36 C35 . . 117.8(3) ?
C20 C36 C1 . . 114.8(3) ?
C35 C36 C1 . . 127.1(3) ?
C53 C37 C38 . . 122.0(3) ?
C53 C37 C2 . . 112.0(3) ?
C38 C37 C2 . . 126.0(3) ?
C39D C38 C37 . . 116.1(6) ?
C39B C38 C37 . . 116.1(6) ?
C37 C38 C39A . . 121.9(5) ?
C37 C38 C39C . . 121.9(5) ?
C37 C38 H38 . . 119.0 ?
C39A C38 H38 . . 119.0 ?
O5A C39A C44A . . 112.8(8) ?
O5A C39A C38 . . 128.4(7) ?
C44A C39A C38 . . 118.7(8) ?
C39A O5A C40A . . 116.4(6) ?
O5A C40A C41A . . 107.2(7) ?
O5A C40A H40A . . 110.3 ?
C41A C40A H40A . . 110.3 ?
O5A C40A H40B . . 110.3 ?
C41A C40A H40B . . 110.3 ?
H40A C40A H40B . . 108.5 ?
C40A C41A C42A . . 111.9(9) ?
C40A C41A H41A . . 109.2 ?
C42A C41A H41A . . 109.2 ?
C40A C41A H41B . . 109.2 ?
C42A C41A H41B . . 109.2 ?
H41A C41A H41B . . 107.9 ?
C43A C42A C41A . . 122.2(11) ?
C43A C42A H42A . . 106.8 ?
C41A C42A H42A . . 106.8 ?
C43A C42A H42B . . 106.8 ?
C41A C42A H42B . . 106.8 ?
H42A C42A H42B . . 106.6 ?
C42A C43A H43A . . 109.5 ?
C42A C43A H43B . . 109.5 ?
H43A C43A H43B . . 109.5 ?
C42A C43A H43C . . 109.5 ?
H43A C43A H43C . . 109.5 ?
H43B C43A H43C . . 109.5 ?
C39A C44A C52A . . 117.9(7) ?
C39A C44A C45A . . 136.6(8) ?
C52A C44A C45A . . 105.5(6) ?
C46A C45A C44A . . 108.4(6) ?
C46A C45A H45A . . 125.8 ?
C44A C45A H45A . . 125.8 ?
C45A C46A N6A . . 108.7(5) ?
C45A C46A C47A . . 128.1(6) ?
N6A C46A C47A . . 123.1(6) ?
O6A C47A N5A . . 122.1(6) ?
O6A C47A C46A . . 118.4(6) ?
N5A C47A C46A . . 119.4(6) ?
C47A N5A C48A . . 124.6(7) ?
C47A N5A H5NA . . 117.7 ?
C48A N5A H5NA . . 117.7 ?
N5A C48A C49A . . 112.1(9) ?
N5A C48A H48A . . 109.2 ?
C49A C48A H48A . . 109.2 ?
N5A C48A H48B . . 109.2 ?
C49A C48A H48B . . 109.2 ?
H48A C48A H48B . . 107.9 ?
C50A C49A C48A . . 116.8(12) ?
C50A C49A H49A . . 108.1 ?
C48A C49A H49A . . 108.1 ?
C50A C49A H49B . . 108.1 ?
C48A C49A H49B . . 108.1 ?
H49A C49A H49B . . 107.3 ?
C49A C50A C51A . . 113.4(14) ?
C49A C50A H50A . . 108.9 ?
C51A C50A H50A . . 108.9 ?
C49A C50A H50B . . 108.9 ?
C51A C50A H50B . . 108.9 ?
H50A C50A H50B . . 107.7 ?
C50A C51A H51A . . 109.5 ?
C50A C51A H51B . . 109.5 ?
H51A C51A H51B . . 109.5 ?
C50A C51A H51C . . 109.5 ?
H51A C51A H51C . . 109.5 ?
H51B C51A H51C . . 109.5 ?
C52A N6A C46A . . 109.0(7) ?
C52A N6A H6NA . . 125.5 ?
C46A N6A H6NA . . 125.5 ?
N6A C52A C44A . . 108.2(8) ?
N6A C52A C53 . . 127.4(8) ?
C44A C52A C53 . . 124.3(7) ?
C38 C39B O5B . . 120.8(11) ?
C38 C39B C44B . . 121.9(12) ?
O5B C39B C44B . . 117.3(14) ?
C39B O5B C40B . . 118.8(12) ?
O5B C40B C41B . . 110.0(13) ?
O5B C40B H40C . . 109.7 ?
C41B C40B H40C . . 109.7 ?
O5B C40B H40D . . 109.7 ?
C41B C40B H40D . . 109.7 ?
H40C C40B H40D . . 108.2 ?
C42B C41B C40B . . 116.8(18) ?
C42B C41B H41C . . 108.1 ?
C40B C41B H41C . . 108.1 ?
C42B C41B H41D . . 108.1 ?
C40B C41B H41D . . 108.1 ?
H41C C41B H41D . . 107.3 ?
C41B C42B C43B . . 115.(2) ?
C41B C42B H42C . . 108.6 ?
C43B C42B H42C . . 108.6 ?
C41B C42B H42D . . 108.6 ?
C43B C42B H42D . . 108.6 ?
H42C C42B H42D . . 107.6 ?
C42B C43B H43D . . 109.5 ?
C42B C43B H43E . . 109.5 ?
H43D C43B H43E . . 109.5 ?
C42B C43B H43F . . 109.5 ?
H43D C43B H43F . . 109.5 ?
H43E C43B H43F . . 109.5 ?
C52B C44B C39B . . 119.9(11) ?
C52B C44B C45B . . 105.2(9) ?
C39B C44B C45B . . 134.8(13) ?
C46B C45B C44B . . 108.5(9) ?
C46B C45B H45B . . 125.8 ?
C44B C45B H45B . . 125.8 ?
C45B C46B N6B . . 110.1(8) ?
C45B C46B C47B . . 120.0(11) ?
N6B C46B C47B . . 129.8(11) ?
O6B C47B N5B . . 120.3(16) ?
O6B C47B C46B . . 127.4(16) ?
N5B C47B C46B . . 112.2(14) ?
C47B N5B C48B . . 120.2(15) ?
C47B N5B H5NB . . 119.9 ?
C48B N5B H5NB . . 119.9 ?
N5B C48B C49B . . 110.1(16) ?
N5B C48B H48C . . 109.6 ?
C49B C48B H48C . . 109.6 ?
N5B C48B H48D . . 109.6 ?
C49B C48B H48D . . 109.6 ?
H48C C48B H48D . . 108.2 ?
C50B C49B C48B . . 114.8(17) ?
C50B C49B H49C . . 108.6 ?
C48B C49B H49C . . 108.6 ?
C50B C49B H49D . . 108.6 ?
C48B C49B H49D . . 108.6 ?
H49C C49B H49D . . 107.6 ?
C49B C50B C51B . . 113.7(19) ?
C49B C50B H50C . . 108.8 ?
C51B C50B H50C . . 108.8 ?
C49B C50B H50D . . 108.8 ?
C51B C50B H50D . . 108.8 ?
H50C C50B H50D . . 107.7 ?
C50B C51B H51D . . 109.5 ?
C50B C51B H51E . . 109.5 ?
H51D C51B H51E . . 109.5 ?
C50B C51B H51F . . 109.5 ?
H51D C51B H51F . . 109.5 ?
H51E C51B H51F . . 109.5 ?
C46B N6B C52B . . 107.7(9) ?
C46B N6B H6NB . . 126.2 ?
C52B N6B H6NB . . 126.2 ?
C53 C52B N6B . . 133.8(13) ?
C53 C52B C44B . . 117.6(11) ?
N6B C52B C44B . . 108.6(11) ?
O5C C39C C44C . . 112.8(8) ?
O5C C39C C38 . . 128.4(7) ?
C44C C39C C38 . . 118.7(8) ?
C39C O5C C40C . . 116.4(6) ?
O5C C40C C41C . . 107.2(7) ?
O5C C40C H40E . . 110.3 ?
C41C C40C H40E . . 110.3 ?
O5C C40C H40F . . 110.3 ?
C41C C40C H40F . . 110.3 ?
H40E C40C H40F . . 108.5 ?
C40C C41C C42C . . 109.2(14) ?
C40C C41C H41E . . 109.8 ?
C42C C41C H41E . . 109.8 ?
C40C C41C H41F . . 109.8 ?
C42C C41C H41F . . 109.8 ?
H41E C41C H41F . . 108.3 ?
C43C C42C C41C . . 104.(3) ?
C43C C42C H42E . . 111.0 ?
C41C C42C H42E . . 111.0 ?
C43C C42C H42F . . 111.0 ?
C41C C42C H42F . . 111.0 ?
H42E C42C H42F . . 109.0 ?
C42C C43C H43G . . 109.5 ?
C42C C43C H43H . . 109.5 ?
H43G C43C H43H . . 109.5 ?
C42C C43C H43I . . 109.5 ?
H43G C43C H43I . . 109.5 ?
H43H C43C H43I . . 109.5 ?
C39C C44C C52C . . 117.9(7) ?
C39C C44C C45C . . 136.6(8) ?
C52C C44C C45C . . 105.5(6) ?
C46C C45C C44C . . 108.4(6) ?
C46C C45C H45C . . 125.8 ?
C44C C45C H45C . . 125.8 ?
C45C C46C N6C . . 108.7(5) ?
C45C C46C C47C . . 128.1(6) ?
N6C C46C C47C . . 123.1(6) ?
O6C C47C N5C . . 122.1(6) ?
O6C C47C C46C . . 118.4(6) ?
N5C C47C C46C . . 119.4(6) ?
C47C N5C C48C . . 124.6(7) ?
C47C N5C H5NC . . 117.7 ?
C48C N5C H5NC . . 117.7 ?
N5C C48C C49C . . 125.4(11) ?
N5C C48C H48E . . 106.0 ?
C49C C48C H48E . . 106.0 ?
N5C C48C H48F . . 106.0 ?
C49C C48C H48F . . 106.0 ?
H48E C48C H48F . . 106.3 ?
C50C C49C C48C . . 115.1(15) ?
C50C C49C H49E . . 108.5 ?
C48C C49C H49E . . 108.5 ?
C50C C49C H49F . . 108.5 ?
C48C C49C H49F . . 108.5 ?
H49E C49C H49F . . 107.5 ?
C49C C50C C51C . . 119.6(19) ?
C49C C50C H50E . . 107.4 ?
C51C C50C H50E . . 107.4 ?
C49C C50C H50F . . 107.4 ?
C51C C50C H50F . . 107.4 ?
H50E C50C H50F . . 107.0 ?
C50C C51C H51G . . 109.5 ?
C50C C51C H51H . . 109.5 ?
H51G C51C H51H . . 109.5 ?
C50C C51C H51I . . 109.5 ?
H51G C51C H51I . . 109.5 ?
H51H C51C H51I . . 109.5 ?
C52C N6C C46C . . 109.0(7) ?
C52C N6C H6NC . . 125.5 ?
C46C N6C H6NC . . 125.5 ?
N6C C52C C44C . . 108.2(8) ?
N6C C52C C53 . . 127.4(8) ?
C44C C52C C53 . . 124.3(7) ?
C38 C39D O5D . . 120.8(11) ?
C38 C39D C44D . . 121.9(12) ?
O5D C39D C44D . . 117.3(14) ?
C39D O5D C40D . . 118.8(12) ?
O5D C40D C41D . . 110.0(13) ?
O5D C40D H40G . . 109.7 ?
C41D C40D H40G . . 109.7 ?
O5D C40D H40H . . 109.7 ?
C41D C40D H40H . . 109.7 ?
H40G C40D H40H . . 108.2 ?
C42D C41D C40D . . 126.(2) ?
C42D C41D H41G . . 105.9 ?
C40D C41D H41G . . 105.9 ?
C42D C41D H41H . . 105.9 ?
C40D C41D H41H . . 105.9 ?
H41G C41D H41H . . 106.3 ?
C41D C42D C43D . . 136.(3) ?
C41D C42D H42G . . 103.1 ?
C43D C42D H42G . . 103.1 ?
C41D C42D H42H . . 103.1 ?
C43D C42D H42H . . 103.1 ?
H42G C42D H42H . . 105.1 ?
C42D C43D H43J . . 109.5 ?
C42D C43D H43K . . 109.5 ?
H43J C43D H43K . . 109.5 ?
C42D C43D H43L . . 109.5 ?
H43J C43D H43L . . 109.5 ?
H43K C43D H43L . . 109.5 ?
C52D C44D C39D . . 119.9(11) ?
C52D C44D C45D . . 105.2(9) ?
C39D C44D C45D . . 134.8(13) ?
C46D C45D C44D . . 108.5(9) ?
C46D C45D H45D . . 125.8 ?
C44D C45D H45D . . 125.8 ?
C45D C46D N6D . . 110.1(8) ?
C45D C46D C47D . . 130.5(11) ?
N6D C46D C47D . . 118.3(10) ?
N5D C47D O6D . . 123.6(17) ?
N5D C47D C46D . . 124.8(16) ?
O6D C47D C46D . . 111.5(15) ?
C47D N5D C48D . . 123.9(15) ?
C47D N5D H5ND . . 118.1 ?
C48D N5D H5ND . . 118.1 ?
N5D C48D C49D . . 110.9(13) ?
N5D C48D H48G . . 109.4 ?
C49D C48D H48G . . 109.4 ?
N5D C48D H48H . . 109.4 ?
C49D C48D H48H . . 109.5 ?
H48G C48D H48H . . 108.0 ?
C50D C49D C48D . . 113.3(14) ?
C50D C49D H49G . . 108.9 ?
C48D C49D H49G . . 108.9 ?
C50D C49D H49H . . 108.9 ?
C48D C49D H49H . . 108.9 ?
H49G C49D H49H . . 107.7 ?
C49D C50D C51D . . 115.9(15) ?
C49D C50D H50G . . 108.3 ?
C51D C50D H50G . . 108.3 ?
C49D C50D H50H . . 108.3 ?
C51D C50D H50H . . 108.3 ?
H50G C50D H50H . . 107.4 ?
C50D C51D H51J . . 109.5 ?
C50D C51D H51K . . 109.5 ?
H51J C51D H51K . . 109.5 ?
C50D C51D H51L . . 109.5 ?
H51J C51D H51L . . 109.5 ?
H51K C51D H51L . . 109.5 ?
C46D N6D C52D . . 107.7(9) ?
C46D N6D H6ND . . 126.2 ?
C52D N6D H6ND . . 126.2 ?
C53 C52D N6D . . 133.8(13) ?
C53 C52D C44D . . 117.6(11) ?
N6D C52D C44D . . 108.6(11) ?
C52D C53 C37 . . 122.1(7) ?
C52B C53 C37 . . 122.1(7) ?
C37 C53 C52C . . 115.0(5) ?
C37 C53 C52A . . 115.0(5) ?
C52D C53 C1 . . 123.4(7) ?
C52B C53 C1 . . 123.4(7) ?
C37 C53 C1 . . 114.3(3) ?
C52C C53 C1 . . 130.5(5) ?
C52A C53 C1 . . 130.5(5) ?
C58A N7A C66A . . 102.8(11) ?
C58A N7A C54A . . 106.7(11) ?
C66A N7A C54A . . 114.6(11) ?
C58A N7A C62A . . 111.6(12) ?
C66A N7A C62A . . 110.5(11) ?
C54A N7A C62A . . 110.3(10) ?
C55A C54A N7A . . 118.3(10) ?
C55A C54A H54A . . 107.7 ?
N7A C54A H54A . . 107.7 ?
C55A C54A H54B . . 107.7 ?
N7A C54A H54B . . 107.7 ?
H54A C54A H54B . . 107.1 ?
C54A C55A C56A . . 112.4(9) ?
C54A C55A H55A . . 109.1 ?
C56A C55A H55A . . 109.1 ?
C54A C55A H55B . . 109.1 ?
C56A C55A H55B . . 109.1 ?
H55A C55A H55B . . 107.9 ?
C57A C56A C55A . . 112.1(9) ?
C57A C56A H56A . . 109.2 ?
C55A C56A H56A . . 109.2 ?
C57A C56A H56B . . 109.2 ?
C55A C56A H56B . . 109.2 ?
H56A C56A H56B . . 107.9 ?
C56A C57A H57A . . 109.5 ?
C56A C57A H57B . . 109.5 ?
H57A C57A H57B . . 109.5 ?
C56A C57A H57C . . 109.5 ?
H57A C57A H57C . . 109.5 ?
H57B C57A H57C . . 109.5 ?
N7A C58A C59A . . 115.6(13) ?
N7A C58A H58A . . 108.4 ?
C59A C58A H58A . . 108.4 ?
N7A C58A H58B . . 108.4 ?
C59A C58A H58B . . 108.4 ?
H58A C58A H58B . . 107.4 ?
C58A C59A C60A . . 114.8(15) ?
C58A C59A H59A . . 108.6 ?
C60A C59A H59A . . 108.6 ?
C58A C59A H59B . . 108.6 ?
C60A C59A H59B . . 108.6 ?
H59A C59A H59B . . 107.5 ?
C61A C60A C59A . . 120.2(14) ?
C61A C60A H60A . . 107.3 ?
C59A C60A H60A . . 107.3 ?
C61A C60A H60B . . 107.3 ?
C59A C60A H60B . . 107.3 ?
H60A C60A H60B . . 106.9 ?
C60A C61A H61A . . 109.5 ?
C60A C61A H61B . . 109.5 ?
H61A C61A H61B . . 109.5 ?
C60A C61A H61C . . 109.5 ?
H61A C61A H61C . . 109.5 ?
H61B C61A H61C . . 109.5 ?
N7A C62A C63A . . 116.2(10) ?
N7A C62A H62A . . 108.2 ?
C63A C62A H62A . . 108.2 ?
N7A C62A H62B . . 108.2 ?
C63A C62A H62B . . 108.2 ?
H62A C62A H62B . . 107.4 ?
C64A C63A C62A . . 112.0(9) ?
C64A C63A H63A . . 109.2 ?
C62A C63A H63A . . 109.2 ?
C64A C63A H63B . . 109.2 ?
C62A C63A H63B . . 109.2 ?
H63A C63A H63B . . 107.9 ?
C63A C64A C65A . . 112.4(10) ?
C63A C64A H64A . . 109.1 ?
C65A C64A H64A . . 109.1 ?
C63A C64A H64B . . 109.1 ?
C65A C64A H64B . . 109.1 ?
H64A C64A H64B . . 107.9 ?
C64A C65A H65A . . 109.5 ?
C64A C65A H65B . . 109.5 ?
H65A C65A H65B . . 109.5 ?
C64A C65A H65C . . 109.5 ?
H65A C65A H65C . . 109.5 ?
H65B C65A H65C . . 109.5 ?
C67A C66A N7A . . 114.4(11) ?
C67A C66A H66A . . 108.7 ?
N7A C66A H66A . . 108.7 ?
C67A C66A H66B . . 108.7 ?
N7A C66A H66B . . 108.7 ?
H66A C66A H66B . . 107.6 ?
C66A C67A C68A . . 107.0(11) ?
C66A C67A H67A . . 110.3 ?
C68A C67A H67A . . 110.3 ?
C66A C67A H67B . . 110.3 ?
C68A C67A H67B . . 110.3 ?
H67A C67A H67B . . 108.6 ?
C69A C68A C67A . . 113.4(15) ?
C69A C68A H68A . . 108.9 ?
C67A C68A H68A . . 108.9 ?
C69A C68A H68B . . 108.9 ?
C67A C68A H68B . . 108.9 ?
H68A C68A H68B . . 107.7 ?
C68A C69A H69A . . 109.5 ?
C68A C69A H69B . . 109.5 ?
H69A C69A H69B . . 109.5 ?
C68A C69A H69C . . 109.5 ?
H69A C69A H69C . . 109.5 ?
H69B C69A H69C . . 109.5 ?
C58B N7B C66B . . 107.5(9) ?
C58B N7B C62B . . 110.0(9) ?
C66B N7B C62B . . 111.4(9) ?
C58B N7B C54B . . 113.4(9) ?
C66B N7B C54B . . 109.7(9) ?
C62B N7B C54B . . 104.9(8) ?
C55B C54B N7B . . 114.4(7) ?
C55B C54B H54C . . 108.7 ?
N7B C54B H54C . . 108.7 ?
C55B C54B H54D . . 108.7 ?
N7B C54B H54D . . 108.7 ?
H54C C54B H54D . . 107.6 ?
C54B C55B C56B . . 111.2(7) ?
C54B C55B H55C . . 109.4 ?
C56B C55B H55C . . 109.4 ?
C54B C55B H55D . . 109.4 ?
C56B C55B H55D . . 109.4 ?
H55C C55B H55D . . 108.0 ?
C57B C56B C55B . . 112.8(7) ?
C57B C56B H56C . . 109.0 ?
C55B C56B H56C . . 109.0 ?
C57B C56B H56D . . 109.0 ?
C55B C56B H56D . . 109.0 ?
H56C C56B H56D . . 107.8 ?
C56B C57B H57D . . 109.5 ?
C56B C57B H57E . . 109.5 ?
H57D C57B H57E . . 109.5 ?
C56B C57B H57F . . 109.5 ?
H57D C57B H57F . . 109.5 ?
H57E C57B H57F . . 109.5 ?
N7B C58B C59B . . 113.4(14) ?
N7B C58B H58C . . 108.9 ?
C59B C58B H58C . . 108.9 ?
N7B C58B H58D . . 108.9 ?
C59B C58B H58D . . 108.9 ?
H58C C58B H58D . . 107.7 ?
C58B C59B C60B . . 110.(2) ?
C58B C59B H59C . . 109.8 ?
C60B C59B H59C . . 109.8 ?
C58B C59B H59D . . 109.8 ?
C60B C59B H59D . . 109.8 ?
H59C C59B H59D . . 108.2 ?
C61B C60B C59B . . 118.(3) ?
C61B C60B H60C . . 107.8 ?
C59B C60B H60C . . 107.8 ?
C61B C60B H60D . . 107.8 ?
C59B C60B H60D . . 107.8 ?
H60C C60B H60D . . 107.1 ?
C60B C61B H61D . . 109.5 ?
C60B C61B H61E . . 109.5 ?
H61D C61B H61E . . 109.5 ?
C60B C61B H61F . . 109.5 ?
H61D C61B H61F . . 109.5 ?
H61E C61B H61F . . 109.5 ?
N7B C62B C63B . . 117.1(9) ?
N7B C62B H62C . . 108.0 ?
C63B C62B H62C . . 108.0 ?
N7B C62B H62D . . 108.0 ?
C63B C62B H62D . . 108.0 ?
H62C C62B H62D . . 107.3 ?
C64B C63B C62B . . 109.9(10) ?
C64B C63B H63C . . 109.7 ?
C62B C63B H63C . . 109.7 ?
C64B C63B H63D . . 109.7 ?
C62B C63B H63D . . 109.7 ?
H63C C63B H63D . . 108.2 ?
C63B C64B C65B . . 114.5(10) ?
C63B C64B H64C . . 108.6 ?
C65B C64B H64C . . 108.6 ?
C63B C64B H64D . . 108.6 ?
C65B C64B H64D . . 108.6 ?
H64C C64B H64D . . 107.6 ?
C64B C65B H65D . . 109.5 ?
C64B C65B H65E . . 109.5 ?
H65D C65B H65E . . 109.5 ?
C64B C65B H65F . . 109.5 ?
H65D C65B H65F . . 109.5 ?
H65E C65B H65F . . 109.5 ?
C67B C66B N7B . . 117.6(10) ?
C67B C66B H66C . . 107.9 ?
N7B C66B H66C . . 107.9 ?
C67B C66B H66D . . 107.9 ?
N7B C66B H66D . . 107.9 ?
H66C C66B H66D . . 107.2 ?
C66B C67B C68B . . 111.3(10) ?
C66B C67B H67C . . 109.4 ?
C68B C67B H67C . . 109.4 ?
C66B C67B H67D . . 109.4 ?
C68B C67B H67D . . 109.4 ?
H67C C67B H67D . . 108.0 ?
C69B C68B C67B . . 111.2(14) ?
C69B C68B H68C . . 109.4 ?
C67B C68B H68C . . 109.4 ?
C69B C68B H68D . . 109.4 ?
C67B C68B H68D . . 109.4 ?
H68C C68B H68D . . 108.0 ?
C68B C69B H69D . . 109.5 ?
C68B C69B H69E . . 109.5 ?
H69D C69B H69E . . 109.5 ?
C68B C69B H69F . . 109.5 ?
H69D C69B H69F . . 109.5 ?
H69E C69B H69F . . 109.5 ?
C58C N7C C66C . . 107.5(9) ?
C58C N7C C62C . . 110.0(9) ?
C66C N7C C62C . . 111.4(9) ?
C58C N7C C54C . . 113.4(9) ?
C66C N7C C54C . . 109.7(9) ?
C62C N7C C54C . . 104.9(8) ?
C55C C54C N7C . . 114.4(7) ?
C55C C54C H54E . . 108.7 ?
N7C C54C H54E . . 108.7 ?
C55C C54C H54F . . 108.7 ?
N7C C54C H54F . . 108.7 ?
H54E C54C H54F . . 107.6 ?
C54C C55C C56C . . 111.2(7) ?
C54C C55C H55E . . 109.4 ?
C56C C55C H55E . . 109.4 ?
C54C C55C H55F . . 109.4 ?
C56C C55C H55F . . 109.4 ?
H55E C55C H55F . . 108.0 ?
C57C C56C C55C . . 112.8(7) ?
C57C C56C H56E . . 109.0 ?
C55C C56C H56E . . 109.0 ?
C57C C56C H56F . . 109.0 ?
C55C C56C H56F . . 109.0 ?
H56E C56C H56F . . 107.8 ?
C56C C57C H57G . . 109.5 ?
C56C C57C H57H . . 109.5 ?
H57G C57C H57H . . 109.5 ?
C56C C57C H57I . . 109.5 ?
H57G C57C H57I . . 109.5 ?
H57H C57C H57I . . 109.5 ?
C59C C58C N7C . . 116.(3) ?
C59C C58C H58E . . 108.2 ?
N7C C58C H58E . . 108.2 ?
C59C C58C H58F . . 108.2 ?
N7C C58C H58F . . 108.2 ?
H58E C58C H58F . . 107.3 ?
C60C C59C C58C . . 122.(3) ?
C60C C59C H59E . . 106.9 ?
C58C C59C H59E . . 106.9 ?
C60C C59C H59F . . 106.9 ?
C58C C59C H59F . . 106.9 ?
H59E C59C H59F . . 106.7 ?
C59C C60C C61C . . 113.0(16) ?
C59C C60C H60E . . 109.0 ?
C61C C60C H60E . . 109.0 ?
C59C C60C H60F . . 109.0 ?
C61C C60C H60F . . 109.0 ?
H60E C60C H60F . . 107.8 ?
C60C C61C H61G . . 109.5 ?
C60C C61C H61H . . 109.5 ?
H61G C61C H61H . . 109.5 ?
C60C C61C H61I . . 109.5 ?
H61G C61C H61I . . 109.5 ?
H61H C61C H61I . . 109.5 ?
N7C C62C C63C . . 117.1(9) ?
N7C C62C H62E . . 108.0 ?
C63C C62C H62E . . 108.0 ?
N7C C62C H62F . . 108.0 ?
C63C C62C H62F . . 108.0 ?
H62E C62C H62F . . 107.3 ?
C64C C63C C62C . . 109.9(10) ?
C64C C63C H63E . . 109.7 ?
C62C C63C H63E . . 109.7 ?
C64C C63C H63F . . 109.7 ?
C62C C63C H63F . . 109.7 ?
H63E C63C H63F . . 108.2 ?
C63C C64C C65C . . 114.5(10) ?
C63C C64C H64E . . 108.6 ?
C65C C64C H64E . . 108.6 ?
C63C C64C H64F . . 108.6 ?
C65C C64C H64F . . 108.6 ?
H64E C64C H64F . . 107.6 ?
C64C C65C H65G . . 109.5 ?
C64C C65C H65H . . 109.5 ?
H65G C65C H65H . . 109.5 ?
C64C C65C H65I . . 109.5 ?
H65G C65C H65I . . 109.5 ?
H65H C65C H65I . . 109.5 ?
C67C C66C N7C . . 117.6(10) ?
C67C C66C H66E . . 107.9 ?
N7C C66C H66E . . 107.9 ?
C67C C66C H66F . . 107.9 ?
N7C C66C H66F . . 107.9 ?
H66E C66C H66F . . 107.2 ?
C66C C67C C68C . . 111.3(10) ?
C66C C67C H67E . . 109.4 ?
C68C C67C H67E . . 109.4 ?
C66C C67C H67F . . 109.4 ?
C68C C67C H67F . . 109.4 ?
H67E C67C H67F . . 108.0 ?
C69C C68C C67C . . 111.2(14) ?
C69C C68C H68E . . 109.4 ?
C67C C68C H68E . . 109.4 ?
C69C C68C H68F . . 109.4 ?
C67C C68C H68F . . 109.4 ?
H68E C68C H68F . . 108.0 ?
C68C C69C H69G . . 109.5 ?
C68C C69C H69H . . 109.5 ?
H69G C69C H69H . . 109.5 ?
C68C C69C H69I . . 109.5 ?
H69G C69C H69I . . 109.5 ?
H69H C69C H69I . . 109.5 ?
C58D N7D C66D . . 107.5(9) ?
C58D N7D C62D . . 110.0(9) ?
C66D N7D C62D . . 111.4(9) ?
C58D N7D C54D . . 113.4(9) ?
C66D N7D C54D . . 109.7(9) ?
C62D N7D C54D . . 104.9(8) ?
C55D C54D N7D . . 114.4(7) ?
C55D C54D H54G . . 108.7 ?
N7D C54D H54G . . 108.7 ?
C55D C54D H54H . . 108.7 ?
N7D C54D H54H . . 108.7 ?
H54G C54D H54H . . 107.6 ?
C54D C55D C56D . . 111.2(7) ?
C54D C55D H55G . . 109.4 ?
C56D C55D H55G . . 109.4 ?
C54D C55D H55H . . 109.4 ?
C56D C55D H55H . . 109.4 ?
H55G C55D H55H . . 108.0 ?
C57D C56D C55D . . 112.8(7) ?
C57D C56D H56G . . 109.0 ?
C55D C56D H56G . . 109.0 ?
C57D C56D H56H . . 109.0 ?
C55D C56D H56H . . 109.0 ?
H56G C56D H56H . . 107.8 ?
C56D C57D H57J . . 109.5 ?
C56D C57D H57K . . 109.5 ?
H57J C57D H57K . . 109.5 ?
C56D C57D H57L . . 109.5 ?
H57J C57D H57L . . 109.5 ?
H57K C57D H57L . . 109.5 ?
C59D C58D N7D . . 119.7(11) ?
C59D C58D H58G . . 107.4 ?
N7D C58D H58G . . 107.4 ?
C59D C58D H58H . . 107.4 ?
N7D C58D H58H . . 107.4 ?
H58G C58D H58H . . 106.9 ?
C60D C59D C58D . . 100.2(12) ?
C60D C59D H59G . . 111.7 ?
C58D C59D H59G . . 111.7 ?
C60D C59D H59H . . 111.7 ?
C58D C59D H59H . . 111.7 ?
H59G C59D H59H . . 109.5 ?
C59D C60D C61D . . 111.5(17) ?
C59D C60D H60G . . 109.3 ?
C61D C60D H60G . . 109.3 ?
C59D C60D H60H . . 109.3 ?
C61D C60D H60H . . 109.3 ?
H60G C60D H60H . . 108.0 ?
C60D C61D H61J . . 109.5 ?
C60D C61D H61K . . 109.5 ?
H61J C61D H61K . . 109.5 ?
C60D C61D H61L . . 109.5 ?
H61J C61D H61L . . 109.5 ?
H61K C61D H61L . . 109.5 ?
N7D C62D C63D . . 117.1(9) ?
N7D C62D H62G . . 108.0 ?
C63D C62D H62G . . 108.0 ?
N7D C62D H62H . . 108.0 ?
C63D C62D H62H . . 108.0 ?
H62G C62D H62H . . 107.3 ?
C64D C63D C62D . . 109.9(10) ?
C64D C63D H63G . . 109.7 ?
C62D C63D H63G . . 109.7 ?
C64D C63D H63H . . 109.7 ?
C62D C63D H63H . . 109.7 ?
H63G C63D H63H . . 108.2 ?
C63D C64D C65D . . 114.5(10) ?
C63D C64D H64G . . 108.6 ?
C65D C64D H64G . . 108.6 ?
C63D C64D H64H . . 108.6 ?
C65D C64D H64H . . 108.6 ?
H64G C64D H64H . . 107.6 ?
C64D C65D H65J . . 109.5 ?
C64D C65D H65K . . 109.5 ?
H65J C65D H65K . . 109.5 ?
C64D C65D H65L . . 109.5 ?
H65J C65D H65L . . 109.5 ?
H65K C65D H65L . . 109.5 ?
C67D C66D N7D . . 117.6(10) ?
C67D C66D H66G . . 107.9 ?
N7D C66D H66G . . 107.9 ?
C67D C66D H66H . . 107.9 ?
N7D C66D H66H . . 107.9 ?
H66G C66D H66H . . 107.2 ?
C66D C67D C68D . . 111.3(10) ?
C66D C67D H67G . . 109.4 ?
C68D C67D H67G . . 109.4 ?
C66D C67D H67H . . 109.4 ?
C68D C67D H67H . . 109.4 ?
H67G C67D H67H . . 108.0 ?
C69D C68D C67D . . 111.2(14) ?
C69D C68D H68G . . 109.4 ?
C67D C68D H68G . . 109.4 ?
C69D C68D H68H . . 109.4 ?
C67D C68D H68H . . 109.4 ?
H68G C68D H68H . . 108.0 ?
C68D C69D H69J . . 109.5 ?
C68D C69D H69K . . 109.5 ?
H69J C69D H69K . . 109.5 ?
C68D C69D H69L . . 109.5 ?
H69J C69D H69L . . 109.5 ?
H69K C69D H69L . . 109.5 ?
N1S C1S C2S . . 177.0(6) ?
C1S C2S H2SA . . 109.5 ?
C1S C2S H2SB . . 109.5 ?
H2SA C2S H2SB . . 109.5 ?
C1S C2S H2SC . . 109.5 ?
H2SA C2S H2SC . . 109.5 ?
H2SB C2S H2SC . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1A F3A . 1.655(3) ?
Si1A F3A 3_666 1.655(3) ?
Si1A F1A . 1.656(3) ?
Si1A F1A 3_666 1.656(3) ?
Si1A F2A . 1.664(3) ?
Si1A F2A 3_666 1.664(3) ?
Si1B F1B . 1.563(15) ?
Si1B F1B 3_666 1.563(15) ?
Si1B F2B 3_666 1.638(16) ?
Si1B F2B . 1.638(16) ?
Si1B F3B . 1.653(17) ?
Si1B F3B 3_666 1.654(17) ?
O1 C5 . 1.368(4) ?
O1 C6 . 1.426(4) ?
O2 C13 . 1.236(5) ?
O3 C22 . 1.378(4) ?
O3 C23 . 1.445(4) ?
O4 C30 . 1.231(5) ?
N2 C18 . 1.365(4) ?
N2 C12 . 1.385(5) ?
N2 H2N . 0.88 ?
N4 C35 . 1.367(4) ?
N4 C29 . 1.391(4) ?
N4 H4N4 . 0.88 ?
C1 C53 . 1.516(5) ?
C1 C36 . 1.518(5) ?
C1 C19 . 1.522(5) ?
C1 H1 . 1.0 ?
C2 C3 . 1.530(5) ?
C2 C20 . 1.532(5) ?
C2 C37 . 1.540(5) ?
C2 H2 . 1.0 ?
C3 C19 . 1.382(5) ?
C3 C4 . 1.407(5) ?
C4 C5 . 1.389(5) ?
C4 H4 . 0.95 ?
C5 C10 . 1.405(5) ?
C6 C7B . 1.502(5) ?
C6 C7A . 1.502(5) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7A C8A . 1.510(6) ?
C7A H7A . 0.99 ?
C7A H7B . 0.99 ?
C8A C9A . 1.513(9) ?
C8A H8A . 0.99 ?
C8A H8B . 0.99 ?
C9A H9A . 0.98 ?
C9A H9B . 0.98 ?
C9A H9C . 0.98 ?
C7B C8B . 1.52(2) ?
C7B H7C . 0.99 ?
C7B H7D . 0.99 ?
C8B C9B . 1.52(2) ?
C8B H8C . 0.99 ?
C8B H8D . 0.99 ?
C9B H9D . 0.98 ?
C9B H9E . 0.98 ?
C9B H9F . 0.98 ?
C10 C18 . 1.416(5) ?
C10 C11 . 1.418(5) ?
C11 C12 . 1.367(5) ?
C11 H11 . 0.95 ?
C12 C13 . 1.478(5) ?
C13 N1B . 1.339(5) ?
C13 N1A . 1.339(5) ?
N1A C14A . 1.473(6) ?
N1A H1A . 0.88 ?
C14A C15A . 1.528(7) ?
C14A H14A . 0.99 ?
C14A H14B . 0.99 ?
C15A C16A . 1.479(7) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A C17A . 1.519(8) ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
C17A H17A . 0.98 ?
C17A H17B . 0.98 ?
C17A H17C . 0.98 ?
N1B C14B . 1.481(10) ?
N1B H1B . 0.88 ?
C14B C15B . 1.500(10) ?
C14B H14C . 0.99 ?
C14B H14D . 0.99 ?
C15B C16B . 1.493(10) ?
C15B H15C . 0.99 ?
C15B H15D . 0.99 ?
C16B C17B . 1.500(10) ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
C17B H17D . 0.98 ?
C17B H17E . 0.98 ?
C17B H17F . 0.98 ?
C18 C19 . 1.385(5) ?
C20 C36 . 1.383(5) ?
C20 C21 . 1.409(5) ?
C21 C22 . 1.378(5) ?
C21 H21 . 0.95 ?
C22 C27 . 1.399(5) ?
C23 C24 . 1.510(5) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.511(5) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.524(6) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C35 . 1.423(5) ?
C27 C28 . 1.425(5) ?
C28 C29 . 1.353(5) ?
C28 H28 . 0.95 ?
C29 C30 . 1.471(5) ?
C30 N3B . 1.342(5) ?
C30 N3A . 1.342(5) ?
N3A C31A . 1.468(8) ?
N3A H3A . 0.88 ?
C31A C32A . 1.497(8) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A C33A . 1.481(8) ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
C33A C34A . 1.486(8) ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
C34A H34A . 0.98 ?
C34A H34B . 0.98 ?
C34A H34C . 0.98 ?
N3B C31B . 1.495(11) ?
N3B H3B . 0.88 ?
C31B C32B . 1.441(14) ?
C31B H31C . 0.99 ?
C31B H31D . 0.99 ?
C32B C33B . 1.493(14) ?
C32B H32C . 0.99 ?
C32B H32D . 0.99 ?
C33B C34B . 1.480(16) ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
C34B H34D . 0.98 ?
C34B H34E . 0.98 ?
C34B H34F . 0.98 ?
C35 C36 . 1.385(5) ?
C37 C53 . 1.382(5) ?
C37 C38 . 1.404(5) ?
C38 C39D . 1.349(18) ?
C38 C39B . 1.349(18) ?
C38 C39A . 1.410(11) ?
C38 C39C . 1.410(11) ?
C38 H38 . 0.95 ?
C39A O5A . 1.363(10) ?
C39A C44A . 1.401(9) ?
O5A C40A . 1.417(8) ?
C40A C41A . 1.509(7) ?
C40A H40A . 0.99 ?
C40A H40B . 0.99 ?
C41A C42A . 1.514(8) ?
C41A H41A . 0.99 ?
C41A H41B . 0.99 ?
C42A C43A . 1.511(9) ?
C42A H42A . 0.99 ?
C42A H42B . 0.99 ?
C43A H43A . 0.98 ?
C43A H43B . 0.98 ?
C43A H43C . 0.98 ?
C44A C52A . 1.413(11) ?
C44A C45A . 1.424(8) ?
C45A C46A . 1.356(8) ?
C45A H45A . 0.95 ?
C46A N6A . 1.378(8) ?
C46A C47A . 1.461(8) ?
C47A O6A . 1.252(7) ?
C47A N5A . 1.329(8) ?
N5A C48A . 1.466(7) ?
N5A H5NA . 0.88 ?
C48A C49A . 1.527(9) ?
C48A H48A . 0.99 ?
C48A H48B . 0.99 ?
C49A C50A . 1.447(10) ?
C49A H49A . 0.99 ?
C49A H49B . 0.99 ?
C50A C51A . 1.502(18) ?
C50A H50A . 0.99 ?
C50A H50B . 0.99 ?
C51A H51A . 0.98 ?
C51A H51B . 0.98 ?
C51A H51C . 0.98 ?
N6A C52A . 1.364(8) ?
N6A H6NA . 0.88 ?
C52A C53 . 1.446(11) ?
C39B O5B . 1.366(14) ?
C39B C44B . 1.417(12) ?
O5B C40B . 1.421(13) ?
C40B C41B . 1.498(9) ?
C40B H40C . 0.99 ?
C40B H40D . 0.99 ?
C41B C42B . 1.498(9) ?
C41B H41C . 0.99 ?
C41B H41D . 0.99 ?
C42B C43B . 1.506(9) ?
C42B H42C . 0.99 ?
C42B H42D . 0.99 ?
C43B H43D . 0.98 ?
C43B H43E . 0.98 ?
C43B H43F . 0.98 ?
C44B C52B . 1.413(14) ?
C44B C45B . 1.424(12) ?
C45B C46B . 1.352(12) ?
C45B H45B . 0.95 ?
C46B N6B . 1.368(11) ?
C46B C47B . 1.419(14) ?
C47B O6B . 1.238(16) ?
C47B N5B . 1.306(16) ?
N5B C48B . 1.450(14) ?
N5B H5NB . 0.88 ?
C48B C49B . 1.576(17) ?
C48B H48C . 0.99 ?
C48B H48D . 0.99 ?
C49B C50B . 1.454(17) ?
C49B H49C . 0.99 ?
C49B H49D . 0.99 ?
C50B C51B . 1.52(2) ?
C50B H50C . 0.99 ?
C50B H50D . 0.99 ?
C51B H51D . 0.98 ?
C51B H51E . 0.98 ?
C51B H51F . 0.98 ?
N6B C52B . 1.388(12) ?
N6B H6NB . 0.88 ?
C52B C53 . 1.328(14) ?
C39C O5C . 1.363(10) ?
C39C C44C . 1.401(9) ?
O5C C40C . 1.417(8) ?
C40C C41C . 1.509(7) ?
C40C H40E . 0.99 ?
C40C H40F . 0.99 ?
C41C C42C . 1.64(3) ?
C41C H41E . 0.99 ?
C41C H41F . 0.99 ?
C42C C43C . 1.30(5) ?
C42C H42E . 0.99 ?
C42C H42F . 0.99 ?
C43C H43G . 0.98 ?
C43C H43H . 0.98 ?
C43C H43I . 0.98 ?
C44C C52C . 1.413(11) ?
C44C C45C . 1.424(8) ?
C45C C46C . 1.356(8) ?
C45C H45C . 0.95 ?
C46C N6C . 1.378(8) ?
C46C C47C . 1.461(8) ?
C47C O6C . 1.252(7) ?
C47C N5C . 1.329(8) ?
N5C C48C . 1.466(7) ?
N5C H5NC . 0.88 ?
C48C C49C . 1.529(10) ?
C48C H48E . 0.99 ?
C48C H48F . 0.99 ?
C49C C50C . 1.464(11) ?
C49C H49E . 0.99 ?
C49C H49F . 0.99 ?
C50C C51C . 1.51(2) ?
C50C H50E . 0.99 ?
C50C H50F . 0.99 ?
C51C H51G . 0.98 ?
C51C H51H . 0.98 ?
C51C H51I . 0.98 ?
N6C C52C . 1.364(8) ?
N6C H6NC . 0.88 ?
C52C C53 . 1.446(11) ?
C39D O5D . 1.366(14) ?
C39D C44D . 1.417(12) ?
O5D C40D . 1.421(13) ?
C40D C41D . 1.498(9) ?
C40D H40G . 0.99 ?
C40D H40H . 0.99 ?
C41D C42D . 1.26(4) ?
C41D H41G . 0.99 ?
C41D H41H . 0.99 ?
C42D C43D . 1.62(5) ?
C42D H42G . 0.99 ?
C42D H42H . 0.99 ?
C43D H43J . 0.98 ?
C43D H43K . 0.98 ?
C43D H43L . 0.98 ?
C44D C52D . 1.413(14) ?
C44D C45D . 1.424(12) ?
C45D C46D . 1.352(12) ?
C45D H45D . 0.95 ?
C46D N6D . 1.368(11) ?
C46D C47D . 1.57(2) ?
C47D N5D . 1.21(2) ?
C47D O6D . 1.31(2) ?
N5D C48D . 1.482(13) ?
N5D H5ND . 0.88 ?
C48D C49D . 1.579(15) ?
C48D H48G . 0.99 ?
C48D H48H . 0.99 ?
C49D C50D . 1.485(16) ?
C49D H49G . 0.99 ?
C49D H49H . 0.99 ?
C50D C51D . 1.510(19) ?
C50D H50G . 0.99 ?
C50D H50H . 0.99 ?
C51D H51J . 0.98 ?
C51D H51K . 0.98 ?
C51D H51L . 0.98 ?
N6D C52D . 1.388(12) ?
N6D H6ND . 0.88 ?
C52D C53 . 1.328(14) ?
N7A C58A . 1.504(12) ?
N7A C66A . 1.512(12) ?
N7A C54A . 1.512(12) ?
N7A C62A . 1.513(12) ?
C54A C55A . 1.493(12) ?
C54A H54A . 0.99 ?
C54A H54B . 0.99 ?
C55A C56A . 1.539(12) ?
C55A H55A . 0.99 ?
C55A H55B . 0.99 ?
C56A C57A . 1.489(12) ?
C56A H56A . 0.99 ?
C56A H56B . 0.99 ?
C57A H57A . 0.98 ?
C57A H57B . 0.98 ?
C57A H57C . 0.98 ?
C58A C59A . 1.520(16) ?
C58A H58A . 0.99 ?
C58A H58B . 0.99 ?
C59A C60A . 1.550(18) ?
C59A H59A . 0.99 ?
C59A H59B . 0.99 ?
C60A C61A . 1.464(19) ?
C60A H60A . 0.99 ?
C60A H60B . 0.99 ?
C61A H61A . 0.98 ?
C61A H61B . 0.98 ?
C61A H61C . 0.98 ?
C62A C63A . 1.549(12) ?
C62A H62A . 0.99 ?
C62A H62B . 0.99 ?
C63A C64A . 1.489(11) ?
C63A H63A . 0.99 ?
C63A H63B . 0.99 ?
C64A C65A . 1.516(13) ?
C64A H64A . 0.99 ?
C64A H64B . 0.99 ?
C65A H65A . 0.98 ?
C65A H65B . 0.98 ?
C65A H65C . 0.98 ?
C66A C67A . 1.494(13) ?
C66A H66A . 0.99 ?
C66A H66B . 0.99 ?
C67A C68A . 1.583(14) ?
C67A H67A . 0.99 ?
C67A H67B . 0.99 ?
C68A C69A . 1.450(18) ?
C68A H68A . 0.99 ?
C68A H68B . 0.99 ?
C69A H69A . 0.98 ?
C69A H69B . 0.98 ?
C69A H69C . 0.98 ?
N7B C58B . 1.506(6) ?
N7B C66B . 1.513(10) ?
N7B C62B . 1.518(10) ?
N7B C54B . 1.530(10) ?
C54B C55B . 1.499(11) ?
C54B H54C . 0.99 ?
C54B H54D . 0.99 ?
C55B C56B . 1.534(10) ?
C55B H55C . 0.99 ?
C55B H55D . 0.99 ?
C56B C57B . 1.490(11) ?
C56B H56C . 0.99 ?
C56B H56D . 0.99 ?
C57B H57D . 0.98 ?
C57B H57E . 0.98 ?
C57B H57F . 0.98 ?
C58B C59B . 1.54(2) ?
C58B H58C . 0.99 ?
C58B H58D . 0.99 ?
C59B C60B . 1.56(2) ?
C59B H59C . 0.99 ?
C59B H59D . 0.99 ?
C60B C61B . 1.46(3) ?
C60B H60C . 0.99 ?
C60B H60D . 0.99 ?
C61B H61D . 0.98 ?
C61B H61E . 0.98 ?
C61B H61F . 0.98 ?
C62B C63B . 1.537(12) ?
C62B H62C . 0.99 ?
C62B H62D . 0.99 ?
C63B C64B . 1.502(12) ?
C63B H63C . 0.99 ?
C63B H63D . 0.99 ?
C64B C65B . 1.504(12) ?
C64B H64C . 0.99 ?
C64B H64D . 0.99 ?
C65B H65D . 0.98 ?
C65B H65E . 0.98 ?
C65B H65F . 0.98 ?
C66B C67B . 1.506(12) ?
C66B H66C . 0.99 ?
C66B H66D . 0.99 ?
C67B C68B . 1.609(14) ?
C67B H67C . 0.99 ?
C67B H67D . 0.99 ?
C68B C69B . 1.462(17) ?
C68B H68C . 0.99 ?
C68B H68D . 0.99 ?
C69B H69D . 0.98 ?
C69B H69E . 0.98 ?
C69B H69F . 0.98 ?
N7C C58C . 1.506(6) ?
N7C C66C . 1.513(10) ?
N7C C62C . 1.518(10) ?
N7C C54C . 1.530(10) ?
C54C C55C . 1.499(11) ?
C54C H54E . 0.99 ?
C54C H54F . 0.99 ?
C55C C56C . 1.534(10) ?
C55C H55E . 0.99 ?
C55C H55F . 0.99 ?
C56C C57C . 1.490(11) ?
C56C H56E . 0.99 ?
C56C H56F . 0.99 ?
C57C H57G . 0.98 ?
C57C H57H . 0.98 ?
C57C H57I . 0.98 ?
C58C C59C . 1.500(10) ?
C58C H58E . 0.99 ?
C58C H58F . 0.99 ?
C59C C60C . 1.499(10) ?
C59C H59E . 0.99 ?
C59C H59F . 0.99 ?
C60C C61C . 1.499(10) ?
C60C H60E . 0.99 ?
C60C H60F . 0.99 ?
C61C H61G . 0.98 ?
C61C H61H . 0.98 ?
C61C H61I . 0.98 ?
C62C C63C . 1.537(12) ?
C62C H62E . 0.99 ?
C62C H62F . 0.99 ?
C63C C64C . 1.502(12) ?
C63C H63E . 0.99 ?
C63C H63F . 0.99 ?
C64C C65C . 1.504(12) ?
C64C H64E . 0.99 ?
C64C H64F . 0.99 ?
C65C H65G . 0.98 ?
C65C H65H . 0.98 ?
C65C H65I . 0.98 ?
C66C C67C . 1.506(12) ?
C66C H66E . 0.99 ?
C66C H66F . 0.99 ?
C67C C68C . 1.609(14) ?
C67C H67E . 0.99 ?
C67C H67F . 0.99 ?
C68C C69C . 1.462(17) ?
C68C H68E . 0.99 ?
C68C H68F . 0.99 ?
C69C H69G . 0.98 ?
C69C H69H . 0.98 ?
C69C H69I . 0.98 ?
N7D C58D . 1.506(6) ?
N7D C66D . 1.513(10) ?
N7D C62D . 1.518(10) ?
N7D C54D . 1.530(10) ?
C54D C55D . 1.499(11) ?
C54D H54G . 0.99 ?
C54D H54H . 0.99 ?
C55D C56D . 1.534(10) ?
C55D H55G . 0.99 ?
C55D H55H . 0.99 ?
C56D C57D . 1.490(11) ?
C56D H56G . 0.99 ?
C56D H56H . 0.99 ?
C57D H57J . 0.98 ?
C57D H57K . 0.98 ?
C57D H57L . 0.98 ?
C58D C59D . 1.502(10) ?
C58D H58G . 0.99 ?
C58D H58H . 0.99 ?
C59D C60D . 1.497(10) ?
C59D H59G . 0.99 ?
C59D H59H . 0.99 ?
C60D C61D . 1.500(10) ?
C60D H60G . 0.99 ?
C60D H60H . 0.99 ?
C61D H61J . 0.98 ?
C61D H61K . 0.98 ?
C61D H61L . 0.98 ?
C62D C63D . 1.537(12) ?
C62D H62G . 0.99 ?
C62D H62H . 0.99 ?
C63D C64D . 1.502(12) ?
C63D H63G . 0.99 ?
C63D H63H . 0.99 ?
C64D C65D . 1.504(12) ?
C64D H64G . 0.99 ?
C64D H64H . 0.99 ?
C65D H65J . 0.98 ?
C65D H65K . 0.98 ?
C65D H65L . 0.98 ?
C66D C67D . 1.506(12) ?
C66D H66G . 0.99 ?
C66D H66H . 0.99 ?
C67D C68D . 1.609(14) ?
C67D H67G . 0.99 ?
C67D H67H . 0.99 ?
C68D C69D . 1.462(17) ?
C68D H68G . 0.99 ?
C68D H68H . 0.99 ?
C69D H69J . 0.98 ?
C69D H69K . 0.98 ?
C69D H69L . 0.98 ?
N1S C1S . 1.137(6) ?
C1S C2S . 1.437(7) ?
C2S H2SA . 0.98 ?
C2S H2SB . 0.98 ?
C2S H2SC . 0.98 ?
