#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:04:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312607.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312607
loop_
_publ_author_name
'Zigelstein, Rachel'
'Lough, Alan J.'
'Bender, Timothy P.'
_publ_section_title
;
 The influence of the axial group on the crystal structures of boron
 subphthalocyanines.
;
_journal_coeditor_code           DG3059
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006934
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '6C32 H29 B N6 O, 2H2 O0.50'
_chemical_formula_moiety         '6(C32 H29 B N6 O), 2(H2 O0.50)'
_chemical_formula_sum            'C192 H178 B6 N36 O7'
_chemical_formula_weight         3166.55
_chemical_name_systematic
;
(Octanolato)(subphthalocyaninato)boron
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                103.045(3)
_cell_angle_beta                 105.716(3)
_cell_angle_gamma                94.022(3)
_cell_formula_units_Z            1
_cell_length_a                   15.3028(7)
_cell_length_b                   16.2278(7)
_cell_length_c                   17.3604(7)
_cell_measurement_reflns_used    6400
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.91
_cell_measurement_theta_min      2.73
_cell_volume                     4003.0(3)
_computing_cell_refinement
;
APEX4 (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
APEX4 (Bruker, 2021)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            110436
_diffrn_reflns_theta_full        66.381
_diffrn_reflns_theta_max         66.381
_diffrn_reflns_theta_min         2.734
_diffrn_source                   'Incoatec ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.385
_refine_ls_extinction_coef       0.00223(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         13816
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0697P)²+2.1766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                10618
_reflns_number_total             13816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3059.cif
_cod_data_source_block           d23123_a
_cod_database_code               2312607
_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   0.860
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.77624(11) 0.36183(10) 0.70390(9) 0.0390(4) Uani d 1 . .
N N1A 0.65242(12) 0.26603(12) 0.59626(10) 0.0316(4) Uani d 1 . .
N N2A 0.71668(12) 0.13671(12) 0.57327(10) 0.0326(4) Uani d 1 . .
N N3A 0.72729(12) 0.21399(12) 0.71030(10) 0.0303(4) Uani d 1 . .
N N4A 0.67121(12) 0.23869(12) 0.82811(10) 0.0332(4) Uani d 1 . .
N N5A 0.62832(12) 0.31692(12) 0.72638(11) 0.0332(4) Uani d 1 . .
N N6A 0.52633(13) 0.34070(12) 0.60570(11) 0.0380(5) Uani d 1 . .
C C1A 0.57428(15) 0.29578(14) 0.56100(13) 0.0337(5) Uani d 1 . .
C C2A 0.54488(15) 0.24989(15) 0.47383(13) 0.0345(5) Uani d 1 . .
C C3A 0.46960(17) 0.25264(16) 0.40831(14) 0.0395(6) Uani d 1 . .
H H3AA 0.430692 0.295265 0.414304 0.047 Uiso calc 1 . .
C C4A 0.45320(17) 0.19143(17) 0.33424(14) 0.0426(6) Uani d 1 . .
H H4AA 0.402382 0.192387 0.288788 0.051 Uiso calc 1 . .
C C5A 0.50962(17) 0.12849(17) 0.32495(14) 0.0406(6) Uani d 1 . .
H H5AA 0.496195 0.087195 0.273400 0.049 Uiso calc 1 . .
C C6A 0.58470(16) 0.12477(16) 0.38906(13) 0.0370(5) Uani d 1 . .
H H6AA 0.622853 0.081622 0.382273 0.044 Uiso calc 1 . .
C C7A 0.60278(15) 0.18617(15) 0.46395(13) 0.0328(5) Uani d 1 . .
C C8A 0.66774(14) 0.19482(14) 0.54496(13) 0.0313(5) Uani d 1 . .
C C9A 0.74113(14) 0.14480(14) 0.65553(13) 0.0309(5) Uani d 1 . .
C C10A 0.75977(14) 0.07926(15) 0.70003(13) 0.0321(5) Uani d 1 . .
C C11A 0.77972(15) -0.00374(16) 0.67651(14) 0.0376(5) Uani d 1 . .
H H11A 0.789968 -0.024741 0.624462 0.045 Uiso calc 1 . .
C C12A 0.78409(17) -0.05425(17) 0.73115(15) 0.0442(6) Uani d 1 . .
H H12A 0.798119 -0.110721 0.716502 0.053 Uiso calc 1 . .
C C13A 0.76830(18) -0.02420(17) 0.80787(16) 0.0458(6) Uani d 1 . .
H H13A 0.771315 -0.060867 0.843862 0.055 Uiso calc 1 . .
C C14A 0.74848(16) 0.05751(16) 0.83205(14) 0.0390(5) Uani d 1 . .
H H14A 0.737483 0.077359 0.883948 0.047 Uiso calc 1 . .
C C15A 0.74499(14) 0.11037(15) 0.77825(13) 0.0319(5) Uani d 1 . .
C C16A 0.71809(14) 0.19458(15) 0.78081(12) 0.0321(5) Uani d 1 . .
C C17A 0.62236(15) 0.29559(14) 0.79709(13) 0.0333(5) Uani d 1 . .
C C18A 0.54126(15) 0.32801(14) 0.81356(13) 0.0347(5) Uani d 1 . .
C C19A 0.50171(16) 0.32619(15) 0.87688(14) 0.0375(5) Uani d 1 . .
H H19A 0.531442 0.305859 0.923105 0.045 Uiso calc 1 . .
C C20A 0.41774(16) 0.35503(15) 0.86993(15) 0.0414(6) Uani d 1 . .
H H20A 0.389700 0.354774 0.912483 0.050 Uiso calc 1 . .
C C21A 0.37301(17) 0.38452(15) 0.80207(16) 0.0439(6) Uani d 1 . .
H H21A 0.315361 0.403837 0.799509 0.053 Uiso calc 1 . .
C C22A 0.41091(17) 0.38620(15) 0.73843(15) 0.0425(6) Uani d 1 . .
H H22A 0.379886 0.405570 0.691973 0.051 Uiso calc 1 . .
C C23A 0.49608(16) 0.35851(15) 0.74487(14) 0.0366(5) Uani d 1 . .
C C24A 0.55087(16) 0.34516(14) 0.68727(14) 0.0357(5) Uani d 1 . .
C C25A 0.83225(17) 0.39292(17) 0.78780(15) 0.0457(6) Uani d 1 . .
H H25A 0.802926 0.369796 0.824250 0.055 Uiso calc 1 . .
H H25B 0.837113 0.455978 0.804270 0.055 Uiso calc 1 . .
C C26A 0.92488(19) 0.3681(2) 0.79900(18) 0.0624(8) Uani d 1 . .
H H26A 0.951904 0.386498 0.758791 0.075 Uiso calc 1 . .
H H26B 0.920434 0.305150 0.787606 0.075 Uiso calc 1 . .
C C27A 0.98796(19) 0.4084(2) 0.88718(18) 0.0583(7) Uani d 1 . .
H H27A 0.988059 0.471077 0.899872 0.070 Uiso calc 1 . .
H H27B 0.962854 0.386659 0.926818 0.070 Uiso calc 1 . .
C C28A 1.0846(2) 0.3902(2) 0.8993(2) 0.0710(9) Uani d 1 . .
H H28A 1.108246 0.408854 0.857407 0.085 Uiso calc 1 . .
H H28B 1.084609 0.327667 0.889598 0.085 Uiso calc 1 . .
C C29A 1.1493(2) 0.4336(2) 0.98479(18) 0.0581(7) Uani d 1 . .
H H29A 1.145916 0.495693 0.996609 0.070 Uiso calc 1 . .
H H29B 1.128971 0.411305 1.026644 0.070 Uiso calc 1 . .
C C30A 1.24692(19) 0.41957(19) 0.99252(17) 0.0532(7) Uani d 1 . .
H H30A 1.264479 0.435496 0.946411 0.064 Uiso calc 1 . .
H H30B 1.251065 0.357980 0.986755 0.064 Uiso calc 1 . .
C C31A 1.31477(19) 0.46988(17) 1.07356(15) 0.0486(6) Uani d 1 . .
H H31A 1.310528 0.531503 1.079745 0.058 Uiso calc 1 . .
H H31B 1.297984 0.453492 1.119810 0.058 Uiso calc 1 . .
C C32A 1.41249(18) 0.45535(17) 1.07933(16) 0.0484(6) Uani d 1 . .
H H32A 1.453270 0.489286 1.132747 0.073 Uiso calc 1 . .
H H32B 1.417524 0.394647 1.074539 0.073 Uiso calc 1 . .
H H32C 1.430073 0.472690 1.034459 0.073 Uiso calc 1 . .
B B1A 0.70321(18) 0.29553(17) 0.68701(15) 0.0340(6) Uani d 1 . .
N N1B 0.54418(12) 0.17729(11) 0.14279(10) 0.0290(4) Uani d 1 . .
N N2B 0.68560(12) 0.15591(11) 0.22919(11) 0.0318(4) Uani d 1 . .
N N3B 0.63544(12) 0.29256(11) 0.25022(11) 0.0304(4) Uani d 1 . .
N N4B 0.55947(13) 0.39765(12) 0.31570(11) 0.0339(4) Uani d 1 . .
N N5B 0.48129(12) 0.30104(11) 0.18579(10) 0.0309(4) Uani d 1 . .
N N6B 0.38246(12) 0.17359(11) 0.10262(10) 0.0318(4) Uani d 1 . .
C C1B 0.45758(15) 0.13443(14) 0.10575(12) 0.0292(5) Uani d 1 . .
C C2B 0.46782(15) 0.04419(14) 0.09085(12) 0.0297(5) Uani d 1 . .
C C3B 0.40548(16) -0.03011(14) 0.05101(13) 0.0330(5) Uani d 1 . .
H H3BA 0.342689 -0.027384 0.025991 0.040 Uiso calc 1 . .
C C4B 0.43778(17) -0.10798(15) 0.04899(13) 0.0372(5) Uani d 1 . .
H H4BA 0.396667 -0.159300 0.021258 0.045 Uiso calc 1 . .
C C5B 0.52956(17) -0.11243(15) 0.08691(14) 0.0375(5) Uani d 1 . .
H H5BA 0.549824 -0.166753 0.083954 0.045 Uiso calc 1 . .
C C6B 0.59174(16) -0.03945(14) 0.12875(13) 0.0341(5) Uani d 1 . .
H H6BA 0.653637 -0.042992 0.156134 0.041 Uiso calc 1 . .
C C7B 0.56093(15) 0.03915(14) 0.12949(12) 0.0300(5) Uani d 1 . .
C C8B 0.60736(15) 0.12615(14) 0.16756(13) 0.0297(5) Uani d 1 . .
C C9B 0.69478(14) 0.23733(14) 0.27341(13) 0.0311(5) Uani d 1 . .
C C10B 0.74647(15) 0.27666(14) 0.35949(13) 0.0322(5) Uani d 1 . .
C C11B 0.81553(15) 0.24968(15) 0.41503(14) 0.0362(5) Uani d 1 . .
H H11C 0.842541 0.200634 0.397411 0.043 Uiso calc 1 . .
C C12B 0.84344(17) 0.29682(16) 0.49675(14) 0.0408(6) Uani d 1 . .
H H12C 0.890512 0.279686 0.535696 0.049 Uiso calc 1 . .
C C13B 0.80404(17) 0.36904(16) 0.52340(14) 0.0407(6) Uani d 1 . .
H H13C 0.824908 0.399989 0.579932 0.049 Uiso calc 1 . .
C C14B 0.73544(16) 0.39605(15) 0.46901(14) 0.0371(5) Uani d 1 . .
H H14C 0.708348 0.444746 0.487447 0.045 Uiso calc 1 . .
C C15B 0.70689(15) 0.35006(14) 0.38632(13) 0.0322(5) Uani d 1 . .
C C16B 0.63209(15) 0.35593(14) 0.31657(13) 0.0322(5) Uani d 1 . .
C C17B 0.48290(15) 0.36609(14) 0.25208(13) 0.0321(5) Uani d 1 . .
C C18B 0.38776(15) 0.37471(15) 0.24656(13) 0.0346(5) Uani d 1 . .
C C19B 0.34798(17) 0.43257(16) 0.29397(15) 0.0415(6) Uani d 1 . .
H H19C 0.384550 0.477172 0.339221 0.050 Uiso calc 1 . .
C C20B 0.25313(18) 0.42293(17) 0.27291(16) 0.0471(6) Uani d 1 . .
H H20C 0.224098 0.462690 0.303123 0.057 Uiso calc 1 . .
C C21B 0.19961(18) 0.35591(18) 0.20819(16) 0.0474(6) Uani d 1 . .
H H21C 0.134749 0.351248 0.195306 0.057 Uiso calc 1 . .
C C22B 0.23781(16) 0.29607(16) 0.16222(15) 0.0411(6) Uani d 1 . .
H H22C 0.200487 0.249811 0.119247 0.049 Uiso calc 1 . .
C C23B 0.33295(16) 0.30587(15) 0.18100(13) 0.0353(5) Uani d 1 . .
C C24B 0.39575(15) 0.25567(14) 0.14705(13) 0.0317(5) Uani d 1 . .
O O1B 0.59133(11) 0.30152(9) 0.10243(9) 0.0359(4) Uani d 1 . .
C C25B 0.63545(18) 0.38710(15) 0.12029(16) 0.0435(6) Uani d 0.735(5) A 1
H H25C 0.627306 0.421193 0.172233 0.052 Uiso calc 0.735(5) A 1
H H25D 0.606933 0.413429 0.075114 0.052 Uiso calc 0.735(5) A 1
C C26B 0.7365(2) 0.3880(2) 0.1291(2) 0.0626(7) Uani d 0.735(5) A 1
H H26C 0.767364 0.447762 0.148176 0.075 Uiso calc 0.735(5) A 1
H H26D 0.763897 0.357832 0.171537 0.075 Uiso calc 0.735(5) A 1
C C27B 0.7525(3) 0.3457(3) 0.0487(3) 0.0637(12) Uani d 0.735(5) A 1
H H27C 0.732392 0.381163 0.009393 0.076 Uiso calc 0.735(5) A 1
H H27D 0.712649 0.289832 0.025785 0.076 Uiso calc 0.735(5) A 1
C C28B 0.8512(3) 0.3304(4) 0.0517(4) 0.0877(16) Uani d 0.735(5) A 1
H H28C 0.851797 0.303487 -0.005252 0.105 Uiso calc 0.735(5) A 1
H H28D 0.889985 0.386726 0.069637 0.105 Uiso calc 0.735(5) A 1
C C29B 0.8957(4) 0.2757(4) 0.1074(4) 0.1024(17) Uani d 0.735(5) A 1
H H29C 0.888217 0.297551 0.162934 0.123 Uiso calc 0.735(5) A 1
H H29D 0.962232 0.281643 0.113476 0.123 Uiso calc 0.735(5) A 1
C C30B 0.8554(4) 0.1785(3) 0.0748(3) 0.1314(16) Uani d 0.735(5) A 1
H H30C 0.787696 0.171374 0.060540 0.158 Uiso calc 0.735(5) A 1
H H30D 0.872783 0.152406 0.024752 0.158 Uiso calc 0.735(5) A 1
C C31B 0.8961(3) 0.1354(4) 0.1454(3) 0.0941(17) Uani d 0.735(5) A 1
H H31C 0.886617 0.167521 0.197569 0.113 Uiso calc 0.735(5) A 1
H H31D 0.864446 0.076314 0.131499 0.113 Uiso calc 0.735(5) A 1
C C32B 0.9955(4) 0.1343(4) 0.1564(4) 0.144(2) Uani d 0.735(5) A 1
H H32D 1.021209 0.107092 0.200944 0.217 Uiso calc 0.735(5) A 1
H H32E 1.004480 0.101969 0.104803 0.217 Uiso calc 0.735(5) A 1
H H32F 1.026597 0.192952 0.170710 0.217 Uiso calc 0.735(5) A 1
C C25D 0.63545(18) 0.38710(15) 0.12029(16) 0.0435(6) Uani d 0.265(5) A 2
H H25E 0.627306 0.421193 0.172233 0.052 Uiso calc 0.265(5) A 2
H H25F 0.606933 0.413429 0.075114 0.052 Uiso calc 0.265(5) A 2
C C26D 0.7365(2) 0.3880(2) 0.1291(2) 0.0626(7) Uani d 0.265(5) A 2
H H26E 0.759478 0.443635 0.122305 0.075 Uiso calc 0.265(5) A 2
H H26F 0.767371 0.386839 0.186856 0.075 Uiso calc 0.265(5) A 2
C C27D 0.7678(8) 0.3223(8) 0.0756(9) 0.075(3) Uani d 0.265(5) A 2
H H27E 0.738522 0.322925 0.017478 0.090 Uiso calc 0.265(5) A 2
H H27F 0.746795 0.266020 0.082469 0.090 Uiso calc 0.265(5) A 2
C C28D 0.8736(8) 0.3314(8) 0.0916(10) 0.084(3) Uani d 0.265(5) A 2
H H28E 0.905607 0.337598 0.150758 0.100 Uiso calc 0.265(5) A 2
H H28F 0.895531 0.381663 0.075013 0.100 Uiso calc 0.265(5) A 2
C C29D 0.8904(10) 0.2463(7) 0.0364(9) 0.098(3) Uani d 0.265(5) A 2
H H29E 0.854867 0.237375 -0.022358 0.118 Uiso calc 0.265(5) A 2
H H29F 0.956241 0.246088 0.040819 0.118 Uiso calc 0.265(5) A 2
C C30D 0.8554(4) 0.1785(3) 0.0748(3) 0.1314(16) Uani d 0.265(5) A 2
H H30E 0.852391 0.206273 0.130823 0.158 Uiso calc 0.265(5) A 2
H H30F 0.792896 0.151282 0.040352 0.158 Uiso calc 0.265(5) A 2
C C31D 0.9189(10) 0.1114(9) 0.0803(9) 0.124(3) Uani d 0.265(5) A 2
H H31E 0.883335 0.056693 0.077173 0.149 Uiso calc 0.265(5) A 2
H H31F 0.943316 0.102492 0.032204 0.149 Uiso calc 0.265(5) A 2
C C32D 0.9955(4) 0.1343(4) 0.1564(4) 0.144(2) Uani d 0.265(5) A 2
H H32M 1.034230 0.088641 0.156635 0.217 Uiso calc 0.265(5) A 2
H H32N 1.031882 0.187663 0.159298 0.217 Uiso calc 0.265(5) A 2
H H32O 0.971874 0.141843 0.204287 0.217 Uiso calc 0.265(5) A 2
B B1B 0.56605(17) 0.27289(16) 0.16599(15) 0.0312(5) Uani d 1 . .
N N1C 0.13334(12) 0.19929(11) 0.72603(10) 0.0318(4) Uani d 1 . .
N N2C -0.02401(12) 0.14414(12) 0.65772(10) 0.0339(4) Uani d 1 . .
N N3C 0.07636(12) 0.17606(11) 0.58153(10) 0.0306(4) Uani d 1 . .
N N4C 0.17635(12) 0.14168(12) 0.49917(11) 0.0344(4) Uani d 1 . .
N N5C 0.23513(12) 0.19534(12) 0.64534(11) 0.0325(4) Uani d 1 . .
N N6C 0.28824(12) 0.17955(11) 0.78215(11) 0.0324(4) Uani d 1 . .
C C1C 0.20267(15) 0.18497(14) 0.78823(13) 0.0316(5) Uani d 1 . .
C C2C 0.15901(15) 0.15785(14) 0.84433(13) 0.0337(5) Uani d 1 . .
C C3C 0.19425(17) 0.13847(16) 0.92022(13) 0.0397(6) Uani d 1 . .
H H3CA 0.258476 0.144692 0.945766 0.048 Uiso calc 1 . .
C C4C 0.13259(18) 0.10997(19) 0.95682(15) 0.0497(7) Uani d 1 . .
H H4CA 0.155069 0.097960 1.009178 0.060 Uiso calc 1 . .
C C5C 0.03801(19) 0.0983(2) 0.91901(15) 0.0540(7) Uani d 1 . .
H H5CA -0.002178 0.078135 0.946022 0.065 Uiso calc 1 . .
C C6C 0.00154(17) 0.11549(18) 0.84299(14) 0.0464(6) Uani d 1 . .
H H6CA -0.062778 0.106536 0.817119 0.056 Uiso calc 1 . .
C C7C 0.06235(15) 0.14635(15) 0.80580(13) 0.0359(5) Uani d 1 . .
C C8C 0.04847(15) 0.16719(14) 0.72637(13) 0.0336(5) Uani d 1 . .
C C9C -0.00699(15) 0.14378(14) 0.58546(13) 0.0308(5) Uani d 1 . .
C C10C -0.05796(14) 0.09803(13) 0.50040(12) 0.0293(5) Uani d 1 . .
C C11C -0.14766(15) 0.05620(14) 0.46462(13) 0.0316(5) Uani d 1 . .
H H11B -0.187949 0.052352 0.497165 0.038 Uiso calc 1 . .
C C12C -0.17588(15) 0.02045(14) 0.37984(13) 0.0336(5) Uani d 1 . .
H H12B -0.237360 -0.006420 0.353825 0.040 Uiso calc 1 . .
C C13C -0.11654(15) 0.02286(14) 0.33174(13) 0.0346(5) Uani d 1 . .
H H13B -0.138655 -0.001474 0.273703 0.042 Uiso calc 1 . .
C C14C -0.02592(16) 0.06010(14) 0.36707(13) 0.0344(5) Uani d 1 . .
H H14B 0.015165 0.059095 0.334596 0.041 Uiso calc 1 . .
C C15C 0.00316(15) 0.09905(14) 0.45160(13) 0.0302(5) Uani d 1 . .
C C16C 0.09146(15) 0.14334(14) 0.50739(13) 0.0315(5) Uani d 1 . .
C C17C 0.24669(15) 0.16291(14) 0.56954(13) 0.0344(5) Uani d 1 . .
C C18C 0.33898(15) 0.13995(15) 0.58579(14) 0.0359(5) Uani d 1 . .
C C19C 0.39147(16) 0.11047(17) 0.53419(15) 0.0416(6) Uani d 1 . .
H H19B 0.369209 0.104444 0.476250 0.050 Uiso calc 1 . .
C C20C 0.47704(16) 0.09008(17) 0.56928(15) 0.0441(6) Uani d 1 . .
H H20B 0.514745 0.071477 0.535220 0.053 Uiso calc 1 . .
C C21C 0.50874(16) 0.09647(16) 0.65411(15) 0.0407(6) Uani d 1 . .
H H21B 0.566956 0.080349 0.676264 0.049 Uiso calc 1 . .
C C22C 0.45746(15) 0.12573(15) 0.70684(14) 0.0364(5) Uani d 1 . .
H H22B 0.479547 0.129540 0.764395 0.044 Uiso calc 1 . .
C C23C 0.37277(15) 0.14928(14) 0.67285(13) 0.0335(5) Uani d 1 . .
C C24C 0.30167(15) 0.18014(14) 0.70868(13) 0.0325(5) Uani d 1 . .
O O1C 0.15664(14) 0.31964(11) 0.66693(12) 0.0652(6) Uani d 0.513(4) B 1
C C25C 0.1609(4) 0.3589(3) 0.6120(3) 0.0466(12) Uani d 0.513(4) B 1
H H25G 0.109155 0.332983 0.561700 0.056 Uiso calc 0.513(4) B 1
H H25H 0.218272 0.349317 0.597403 0.056 Uiso calc 0.513(4) B 1
C C26C 0.1585(4) 0.4530(3) 0.6350(4) 0.0455(13) Uani d 0.513(4) B 1
H H26G 0.179991 0.478739 0.595716 0.055 Uiso calc 0.513(4) B 1
H H26H 0.201974 0.477728 0.690846 0.055 Uiso calc 0.513(4) B 1
C C27C 0.0651(4) 0.4774(4) 0.6353(5) 0.0505(14) Uani d 0.513(4) B 1
H H27G 0.051034 0.466293 0.684721 0.061 Uiso calc 0.513(4) B 1
H H27H 0.018538 0.440629 0.585768 0.061 Uiso calc 0.513(4) B 1
C C28C 0.0579(5) 0.5704(5) 0.6357(9) 0.0539(19) Uani d 0.513(4) B 1
H H28G 0.105235 0.606437 0.685079 0.065 Uiso calc 0.513(4) B 1
H H28H 0.072989 0.580869 0.586412 0.065 Uiso calc 0.513(4) B 1
C C29C -0.0339(4) 0.6006(4) 0.6358(4) 0.0590(14) Uani d 0.513(4) B 1
H H29G -0.046559 0.596393 0.687862 0.071 Uiso calc 0.513(4) B 1
H H29H -0.082615 0.561947 0.589354 0.071 Uiso calc 0.513(4) B 1
C C30C -0.0384(4) 0.6921(4) 0.6279(5) 0.0636(14) Uani d 0.513(4) B 1
H H30G 0.017105 0.728830 0.667853 0.076 Uiso calc 0.513(4) B 1
H H30H -0.036516 0.693653 0.571705 0.076 Uiso calc 0.513(4) B 1
C C31C -0.1219(5) 0.7304(5) 0.6426(6) 0.0804(19) Uani d 0.513(4) B 1
H H31G -0.115212 0.791062 0.640814 0.096 Uiso calc 0.513(4) B 1
H H31H -0.124484 0.728956 0.698623 0.096 Uiso calc 0.513(4) B 1
C C32C -0.2115(8) 0.6844(8) 0.5797(9) 0.123(4) Uani d 0.513(4) B 1
H H32G -0.262620 0.712114 0.592532 0.185 Uiso calc 0.513(4) B 1
H H32H -0.210267 0.686825 0.524148 0.185 Uiso calc 0.513(4) B 1
H H32I -0.219547 0.624666 0.582006 0.185 Uiso calc 0.513(4) B 1
O O1E 0.15664(14) 0.31964(11) 0.66693(12) 0.0652(6) Uani d 0.487(4) B 2
C C25E 0.0916(3) 0.3650(3) 0.6582(3) 0.0408(11) Uani d 0.487(4) B 2
H H25J 0.064748 0.366466 0.704246 0.049 Uiso calc 0.487(4) B 2
H H25K 0.043259 0.336133 0.606179 0.049 Uiso calc 0.487(4) B 2
C C26E 0.1162(5) 0.4543(3) 0.6559(4) 0.0387(12) Uani d 0.487(4) B 2
H H26J 0.133138 0.453758 0.604625 0.046 Uiso calc 0.487(4) B 2
H H26K 0.170502 0.481387 0.703488 0.046 Uiso calc 0.487(4) B 2
C C27E 0.0390(4) 0.5076(4) 0.6587(4) 0.0457(14) Uani d 0.487(4) B 2
H H27J 0.027900 0.515021 0.713227 0.055 Uiso calc 0.487(4) B 2
H H27K -0.017703 0.476710 0.615781 0.055 Uiso calc 0.487(4) B 2
C C28E 0.0598(6) 0.5949(5) 0.6446(8) 0.0510(18) Uani d 0.487(4) B 2
H H28J 0.063627 0.586915 0.587408 0.061 Uiso calc 0.487(4) B 2
H H28K 0.120840 0.622048 0.682711 0.061 Uiso calc 0.487(4) B 2
C C29E -0.0093(4) 0.6559(5) 0.6569(4) 0.0615(15) Uani d 0.487(4) B 2
H H29J -0.016984 0.660866 0.712551 0.074 Uiso calc 0.487(4) B 2
H H29K 0.015268 0.713194 0.654933 0.074 Uiso calc 0.487(4) B 2
C C30E -0.1017(4) 0.6279(4) 0.5931(5) 0.0760(17) Uani d 0.487(4) B 2
H H30J -0.130677 0.574861 0.600377 0.091 Uiso calc 0.487(4) B 2
H H30K -0.093551 0.615192 0.537181 0.091 Uiso calc 0.487(4) B 2
C C31E -0.1651(7) 0.6971(6) 0.6003(7) 0.075(2) Uani d 0.487(4) B 2
H H31J -0.135608 0.751899 0.596813 0.090 Uiso calc 0.487(4) B 2
H H31K -0.179780 0.706188 0.653416 0.090 Uiso calc 0.487(4) B 2
C C32E -0.2526(8) 0.6626(8) 0.5266(8) 0.120(4) Uani d 0.487(4) B 2
H H32J -0.296217 0.704047 0.527533 0.180 Uiso calc 0.487(4) B 2
H H32K -0.236666 0.653725 0.474601 0.180 Uiso calc 0.487(4) B 2
H H32L -0.280579 0.608281 0.530872 0.180 Uiso calc 0.487(4) B 2
B B1C 0.15010(18) 0.23063(16) 0.65562(16) 0.0352(6) Uani d 1 . .
O O1W 0.4156(8) 0.4621(6) 0.5274(6) 0.233(7) Uani d 0.5 . .
H H1WB 0.446348 0.427861 0.548992 0.350 Uiso d 1 . .
H H1WA 0.422128 0.500970 0.570542 0.350 Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
B1A O1A C25A . . 117.29(18) ?
C1A N1A C8A . . 112.41(17) ?
C1A N1A B1A . . 123.00(19) ?
C8A N1A B1A . . 123.16(18) ?
C8A N2A C9A . . 117.18(19) ?
C9A N3A C16A . . 112.27(18) ?
C9A N3A B1A . . 122.79(18) ?
C16A N3A B1A . . 123.52(18) ?
C17A N4A C16A . . 116.72(18) ?
C24A N5A C17A . . 112.40(19) ?
C24A N5A B1A . . 122.71(18) ?
C17A N5A B1A . . 123.86(18) ?
C1A N6A C24A . . 116.90(19) ?
N6A C1A N1A . . 122.66(19) ?
N6A C1A C2A . . 129.0(2) ?
N1A C1A C2A . . 106.23(19) ?
C3A C2A C7A . . 120.4(2) ?
C3A C2A C1A . . 132.1(2) ?
C7A C2A C1A . . 107.01(18) ?
C4A C3A C2A . . 118.0(2) ?
C4A C3A H3AA . . 121.0 ?
C2A C3A H3AA . . 121.0 ?
C3A C4A C5A . . 121.4(2) ?
C3A C4A H4AA . . 119.3 ?
C5A C4A H4AA . . 119.3 ?
C6A C5A C4A . . 121.5(2) ?
C6A C5A H5AA . . 119.3 ?
C4A C5A H5AA . . 119.3 ?
C5A C6A C7A . . 118.0(2) ?
C5A C6A H6AA . . 121.0 ?
C7A C6A H6AA . . 121.0 ?
C6A C7A C2A . . 120.6(2) ?
C6A C7A C8A . . 132.0(2) ?
C2A C7A C8A . . 106.88(19) ?
N2A C8A N1A . . 122.72(18) ?
N2A C8A C7A . . 128.9(2) ?
N1A C8A C7A . . 106.27(18) ?
N2A C9A N3A . . 122.64(19) ?
N2A C9A C10A . . 128.9(2) ?
N3A C9A C10A . . 106.25(18) ?
C11A C10A C15A . . 120.7(2) ?
C11A C10A C9A . . 132.1(2) ?
C15A C10A C9A . . 106.94(19) ?
C12A C11A C10A . . 118.0(2) ?
C12A C11A H11A . . 121.0 ?
C10A C11A H11A . . 121.0 ?
C11A C12A C13A . . 121.5(2) ?
C11A C12A H12A . . 119.2 ?
C13A C12A H12A . . 119.2 ?
C14A C13A C12A . . 121.3(2) ?
C14A C13A H13A . . 119.4 ?
C12A C13A H13A . . 119.4 ?
C13A C14A C15A . . 118.3(2) ?
C13A C14A H14A . . 120.9 ?
C15A C14A H14A . . 120.9 ?
C14A C15A C10A . . 120.3(2) ?
C14A C15A C16A . . 132.1(2) ?
C10A C15A C16A . . 107.21(18) ?
N4A C16A N3A . . 122.7(2) ?
N4A C16A C15A . . 129.2(2) ?
N3A C16A C15A . . 106.07(18) ?
N4A C17A N5A . . 122.4(2) ?
N4A C17A C18A . . 129.7(2) ?
N5A C17A C18A . . 106.05(18) ?
C19A C18A C23A . . 120.6(2) ?
C19A C18A C17A . . 132.0(2) ?
C23A C18A C17A . . 107.2(2) ?
C20A C19A C18A . . 117.6(2) ?
C20A C19A H19A . . 121.2 ?
C18A C19A H19A . . 121.2 ?
C19A C20A C21A . . 121.8(2) ?
C19A C20A H20A . . 119.1 ?
C21A C20A H20A . . 119.1 ?
C22A C21A C20A . . 121.4(2) ?
C22A C21A H21A . . 119.3 ?
C20A C21A H21A . . 119.3 ?
C21A C22A C23A . . 117.7(2) ?
C21A C22A H22A . . 121.2 ?
C23A C22A H22A . . 121.2 ?
C22A C23A C18A . . 120.9(2) ?
C22A C23A C24A . . 131.8(2) ?
C18A C23A C24A . . 106.92(19) ?
N6A C24A N5A . . 122.7(2) ?
N6A C24A C23A . . 129.5(2) ?
N5A C24A C23A . . 106.23(19) ?
O1A C25A C26A . . 111.6(2) ?
O1A C25A H25A . . 109.3 ?
C26A C25A H25A . . 109.3 ?
O1A C25A H25B . . 109.3 ?
C26A C25A H25B . . 109.3 ?
H25A C25A H25B . . 108.0 ?
C25A C26A C27A . . 111.7(2) ?
C25A C26A H26A . . 109.3 ?
C27A C26A H26A . . 109.3 ?
C25A C26A H26B . . 109.3 ?
C27A C26A H26B . . 109.3 ?
H26A C26A H26B . . 107.9 ?
C28A C27A C26A . . 113.4(3) ?
C28A C27A H27A . . 108.9 ?
C26A C27A H27A . . 108.9 ?
C28A C27A H27B . . 108.9 ?
C26A C27A H27B . . 108.9 ?
H27A C27A H27B . . 107.7 ?
C27A C28A C29A . . 114.1(3) ?
C27A C28A H28A . . 108.7 ?
C29A C28A H28A . . 108.7 ?
C27A C28A H28B . . 108.7 ?
C29A C28A H28B . . 108.7 ?
H28A C28A H28B . . 107.6 ?
C30A C29A C28A . . 112.6(2) ?
C30A C29A H29A . . 109.1 ?
C28A C29A H29A . . 109.1 ?
C30A C29A H29B . . 109.1 ?
C28A C29A H29B . . 109.1 ?
H29A C29A H29B . . 107.8 ?
C29A C30A C31A . . 114.0(2) ?
C29A C30A H30A . . 108.7 ?
C31A C30A H30A . . 108.7 ?
C29A C30A H30B . . 108.7 ?
C31A C30A H30B . . 108.7 ?
H30A C30A H30B . . 107.6 ?
C32A C31A C30A . . 112.9(2) ?
C32A C31A H31A . . 109.0 ?
C30A C31A H31A . . 109.0 ?
C32A C31A H31B . . 109.0 ?
C30A C31A H31B . . 109.0 ?
H31A C31A H31B . . 107.8 ?
C31A C32A H32A . . 109.5 ?
C31A C32A H32B . . 109.5 ?
H32A C32A H32B . . 109.5 ?
C31A C32A H32C . . 109.5 ?
H32A C32A H32C . . 109.5 ?
H32B C32A H32C . . 109.5 ?
O1A B1A N1A . . 111.98(19) ?
O1A B1A N5A . . 116.5(2) ?
N1A B1A N5A . . 103.26(18) ?
O1A B1A N3A . . 117.28(19) ?
N1A B1A N3A . . 103.62(18) ?
N5A B1A N3A . . 102.45(18) ?
C8B N1B C1B . . 113.48(18) ?
C8B N1B B1B . . 122.40(18) ?
C1B N1B B1B . . 123.49(18) ?
C8B N2B C9B . . 116.97(18) ?
C9B N3B C16B . . 112.23(17) ?
C9B N3B B1B . . 122.45(18) ?
C16B N3B B1B . . 123.70(18) ?
C16B N4B C17B . . 116.94(18) ?
C17B N5B C24B . . 112.65(18) ?
C17B N5B B1B . . 123.72(18) ?
C24B N5B B1B . . 122.88(18) ?
C1B N6B C24B . . 116.74(18) ?
N6B C1B N1B . . 122.37(19) ?
N6B C1B C2B . . 130.8(2) ?
N1B C1B C2B . . 105.49(18) ?
C3B C2B C7B . . 120.3(2) ?
C3B C2B C1B . . 132.6(2) ?
C7B C2B C1B . . 107.05(18) ?
C4B C3B C2B . . 118.1(2) ?
C4B C3B H3BA . . 121.0 ?
C2B C3B H3BA . . 121.0 ?
C3B C4B C5B . . 121.2(2) ?
C3B C4B H4BA . . 119.4 ?
C5B C4B H4BA . . 119.4 ?
C6B C5B C4B . . 121.5(2) ?
C6B C5B H5BA . . 119.3 ?
C4B C5B H5BA . . 119.3 ?
C5B C6B C7B . . 118.0(2) ?
C5B C6B H6BA . . 121.0 ?
C7B C6B H6BA . . 121.0 ?
C6B C7B C2B . . 120.8(2) ?
C6B C7B C8B . . 131.7(2) ?
C2B C7B C8B . . 107.41(18) ?
N2B C8B N1B . . 122.66(19) ?
N2B C8B C7B . . 130.29(19) ?
N1B C8B C7B . . 105.32(18) ?
N2B C9B N3B . . 122.60(19) ?
N2B C9B C10B . . 129.37(19) ?
N3B C9B C10B . . 105.95(18) ?
C11B C10B C15B . . 120.7(2) ?
C11B C10B C9B . . 131.6(2) ?
C15B C10B C9B . . 107.33(18) ?
C12B C11B C10B . . 117.7(2) ?
C12B C11B H11C . . 121.2 ?
C10B C11B H11C . . 121.2 ?
C11B C12B C13B . . 121.6(2) ?
C11B C12B H12C . . 119.2 ?
C13B C12B H12C . . 119.2 ?
C14B C13B C12B . . 121.1(2) ?
C14B C13B H13C . . 119.5 ?
C12B C13B H13C . . 119.5 ?
C13B C14B C15B . . 118.2(2) ?
C13B C14B H14C . . 120.9 ?
C15B C14B H14C . . 120.9 ?
C14B C15B C10B . . 120.6(2) ?
C14B C15B C16B . . 131.9(2) ?
C10B C15B C16B . . 107.10(19) ?
N4B C16B N3B . . 122.59(19) ?
N4B C16B C15B . . 129.4(2) ?
N3B C16B C15B . . 106.27(19) ?
N4B C17B N5B . . 122.3(2) ?
N4B C17B C18B . . 130.0(2) ?
N5B C17B C18B . . 106.08(18) ?
C19B C18B C23B . . 121.0(2) ?
C19B C18B C17B . . 131.7(2) ?
C23B C18B C17B . . 107.16(19) ?
C20B C19B C18B . . 117.7(2) ?
C20B C19B H19C . . 121.2 ?
C18B C19B H19C . . 121.2 ?
C19B C20B C21B . . 121.1(2) ?
C19B C20B H20C . . 119.4 ?
C21B C20B H20C . . 119.4 ?
C22B C21B C20B . . 122.1(2) ?
C22B C21B H21C . . 119.0 ?
C20B C21B H21C . . 119.0 ?
C21B C22B C23B . . 117.7(2) ?
C21B C22B H22C . . 121.2 ?
C23B C22B H22C . . 121.2 ?
C22B C23B C18B . . 120.3(2) ?
C22B C23B C24B . . 132.7(2) ?
C18B C23B C24B . . 106.97(19) ?
N6B C24B N5B . . 122.46(19) ?
N6B C24B C23B . . 130.1(2) ?
N5B C24B C23B . . 105.75(18) ?
B1B O1B C25B . . 119.09(18) ?
B1B O1B C25D . . 119.09(18) ?
O1B C25B C26B . . 110.4(2) ?
O1B C25B H25C . . 109.6 ?
C26B C25B H25C . . 109.6 ?
O1B C25B H25D . . 109.6 ?
C26B C25B H25D . . 109.6 ?
H25C C25B H25D . . 108.1 ?
C27B C26B C25B . . 111.5(3) ?
C27B C26B H26C . . 109.3 ?
C25B C26B H26C . . 109.3 ?
C27B C26B H26D . . 109.3 ?
C25B C26B H26D . . 109.3 ?
H26C C26B H26D . . 108.0 ?
C26B C27B C28B . . 116.8(4) ?
C26B C27B H27C . . 108.1 ?
C28B C27B H27C . . 108.1 ?
C26B C27B H27D . . 108.1 ?
C28B C27B H27D . . 108.1 ?
H27C C27B H27D . . 107.3 ?
C29B C28B C27B . . 117.2(5) ?
C29B C28B H28C . . 108.0 ?
C27B C28B H28C . . 108.0 ?
C29B C28B H28D . . 108.0 ?
C27B C28B H28D . . 108.0 ?
H28C C28B H28D . . 107.2 ?
C28B C29B C30B . . 114.0(5) ?
C28B C29B H29C . . 108.8 ?
C30B C29B H29C . . 108.8 ?
C28B C29B H29D . . 108.8 ?
C30B C29B H29D . . 108.8 ?
H29C C29B H29D . . 107.6 ?
C31B C30B C29B . . 107.0(4) ?
C31B C30B H30C . . 110.3 ?
C29B C30B H30C . . 110.3 ?
C31B C30B H30D . . 110.3 ?
C29B C30B H30D . . 110.3 ?
H30C C30B H30D . . 108.6 ?
C32B C31B C30B . . 109.4(5) ?
C32B C31B H31C . . 109.8 ?
C30B C31B H31C . . 109.8 ?
C32B C31B H31D . . 109.8 ?
C30B C31B H31D . . 109.8 ?
H31C C31B H31D . . 108.2 ?
C31B C32B H32D . . 109.5 ?
C31B C32B H32E . . 109.5 ?
H32D C32B H32E . . 109.5 ?
C31B C32B H32F . . 109.5 ?
H32D C32B H32F . . 109.5 ?
H32E C32B H32F . . 109.5 ?
O1B C25D C26D . . 110.4(2) ?
O1B C25D H25E . . 109.6 ?
C26D C25D H25E . . 109.6 ?
O1B C25D H25F . . 109.6 ?
C26D C25D H25F . . 109.6 ?
H25E C25D H25F . . 108.1 ?
C27D C26D C25D . . 120.4(5) ?
C27D C26D H26E . . 107.2 ?
C25D C26D H26E . . 107.2 ?
C27D C26D H26F . . 107.2 ?
C25D C26D H26F . . 107.2 ?
H26E C26D H26F . . 106.9 ?
C26D C27D C28D . . 114.8(9) ?
C26D C27D H27E . . 108.6 ?
C28D C27D H27E . . 108.6 ?
C26D C27D H27F . . 108.6 ?
C28D C27D H27F . . 108.6 ?
H27E C27D H27F . . 107.5 ?
C27D C28D C29D . . 104.7(8) ?
C27D C28D H28E . . 110.8 ?
C29D C28D H28E . . 110.8 ?
C27D C28D H28F . . 110.8 ?
C29D C28D H28F . . 110.8 ?
H28E C28D H28F . . 108.9 ?
C30D C29D C28D . . 101.8(9) ?
C30D C29D H29E . . 111.4 ?
C28D C29D H29E . . 111.4 ?
C30D C29D H29F . . 111.4 ?
C28D C29D H29F . . 111.4 ?
H29E C29D H29F . . 109.3 ?
C31D C30D C29D . . 110.1(9) ?
C31D C30D H30E . . 109.6 ?
C29D C30D H30E . . 109.6 ?
C31D C30D H30F . . 109.6 ?
C29D C30D H30F . . 109.6 ?
H30E C30D H30F . . 108.1 ?
C32D C31D C30D . . 113.0(8) ?
C32D C31D H31E . . 109.0 ?
C30D C31D H31E . . 109.0 ?
C32D C31D H31F . . 109.0 ?
C30D C31D H31F . . 109.0 ?
H31E C31D H31F . . 107.8 ?
C31D C32D H32M . . 109.5 ?
C31D C32D H32N . . 109.5 ?
H32M C32D H32N . . 109.5 ?
C31D C32D H32O . . 109.5 ?
H32M C32D H32O . . 109.5 ?
H32N C32D H32O . . 109.5 ?
O1B B1B N1B . . 110.72(18) ?
O1B B1B N5B . . 117.42(19) ?
N1B B1B N5B . . 102.59(18) ?
O1B B1B N3B . . 118.1(2) ?
N1B B1B N3B . . 103.49(17) ?
N5B B1B N3B . . 102.61(18) ?
C8C N1C C1C . . 112.88(19) ?
C8C N1C B1C . . 123.24(18) ?
C1C N1C B1C . . 122.78(19) ?
C8C N2C C9C . . 116.7(2) ?
C16C N3C C9C . . 113.21(18) ?
C16C N3C B1C . . 122.8(2) ?
C9C N3C B1C . . 123.29(19) ?
C16C N4C C17C . . 116.72(19) ?
C24C N5C C17C . . 113.03(19) ?
C24C N5C B1C . . 123.58(19) ?
C17C N5C B1C . . 122.65(18) ?
C24C N6C C1C . . 117.39(17) ?
N6C C1C N1C . . 122.3(2) ?
N6C C1C C2C . . 130.14(19) ?
N1C C1C C2C . . 105.85(19) ?
C3C C2C C7C . . 120.5(2) ?
C3C C2C C1C . . 132.3(2) ?
C7C C2C C1C . . 107.12(18) ?
C4C C3C C2C . . 117.7(2) ?
C4C C3C H3CA . . 121.1 ?
C2C C3C H3CA . . 121.1 ?
C3C C4C C5C . . 121.8(2) ?
C3C C4C H4CA . . 119.1 ?
C5C C4C H4CA . . 119.1 ?
C6C C5C C4C . . 121.5(3) ?
C6C C5C H5CA . . 119.3 ?
C4C C5C H5CA . . 119.3 ?
C5C C6C C7C . . 117.8(2) ?
C5C C6C H6CA . . 121.1 ?
C7C C6C H6CA . . 121.1 ?
C6C C7C C2C . . 120.7(2) ?
C6C C7C C8C . . 132.2(2) ?
C2C C7C C8C . . 107.0(2) ?
N2C C8C N1C . . 122.8(2) ?
N2C C8C C7C . . 130.1(2) ?
N1C C8C C7C . . 105.51(18) ?
N2C C9C N3C . . 122.52(18) ?
N2C C9C C10C . . 131.0(2) ?
N3C C9C C10C . . 105.31(18) ?
C11C C10C C15C . . 120.49(19) ?
C11C C10C C9C . . 132.2(2) ?
C15C C10C C9C . . 107.25(19) ?
C12C C11C C10C . . 117.6(2) ?
C12C C11C H11B . . 121.2 ?
C10C C11C H11B . . 121.2 ?
C11C C12C C13C . . 121.8(2) ?
C11C C12C H12B . . 119.1 ?
C13C C12C H12B . . 119.1 ?
C14C C13C C12C . . 121.2(2) ?
C14C C13C H13B . . 119.4 ?
C12C C13C H13B . . 119.4 ?
C13C C14C C15C . . 118.0(2) ?
C13C C14C H14B . . 121.0 ?
C15C C14C H14B . . 121.0 ?
C14C C15C C10C . . 120.7(2) ?
C14C C15C C16C . . 132.3(2) ?
C10C C15C C16C . . 106.97(18) ?
N4C C16C N3C . . 122.39(19) ?
N4C C16C C15C . . 130.6(2) ?
N3C C16C C15C . . 105.83(19) ?
N4C C17C N5C . . 122.6(2) ?
N4C C17C C18C . . 130.0(2) ?
N5C C17C C18C . . 105.88(18) ?
C19C C18C C23C . . 120.7(2) ?
C19C C18C C17C . . 132.5(2) ?
C23C C18C C17C . . 106.8(2) ?
C20C C19C C18C . . 118.3(2) ?
C20C C19C H19B . . 120.8 ?
C18C C19C H19B . . 120.8 ?
C19C C20C C21C . . 120.9(2) ?
C19C C20C H20B . . 119.5 ?
C21C C20C H20B . . 119.5 ?
C22C C21C C20C . . 121.7(2) ?
C22C C21C H21B . . 119.1 ?
C20C C21C H21B . . 119.1 ?
C21C C22C C23C . . 117.9(2) ?
C21C C22C H22B . . 121.0 ?
C23C C22C H22B . . 121.0 ?
C22C C23C C18C . . 120.3(2) ?
C22C C23C C24C . . 132.4(2) ?
C18C C23C C24C . . 107.14(19) ?
N6C C24C N5C . . 122.1(2) ?
N6C C24C C23C . . 130.92(19) ?
N5C C24C C23C . . 105.76(19) ?
C25C O1C B1C . . 125.3(3) ?
O1C C25C C26C . . 116.1(4) ?
O1C C25C H25G . . 108.3 ?
C26C C25C H25G . . 108.3 ?
O1C C25C H25H . . 108.3 ?
C26C C25C H25H . . 108.3 ?
H25G C25C H25H . . 107.4 ?
C25C C26C C27C . . 114.4(5) ?
C25C C26C H26G . . 108.7 ?
C27C C26C H26G . . 108.7 ?
C25C C26C H26H . . 108.7 ?
C27C C26C H26H . . 108.7 ?
H26G C26C H26H . . 107.6 ?
C26C C27C C28C . . 113.4(4) ?
C26C C27C H27G . . 108.9 ?
C28C C27C H27G . . 108.9 ?
C26C C27C H27H . . 108.9 ?
C28C C27C H27H . . 108.9 ?
H27G C27C H27H . . 107.7 ?
C29C C28C C27C . . 117.0(6) ?
C29C C28C H28G . . 108.0 ?
C27C C28C H28G . . 108.0 ?
C29C C28C H28H . . 108.0 ?
C27C C28C H28H . . 108.0 ?
H28G C28C H28H . . 107.3 ?
C28C C29C C30C . . 113.8(5) ?
C28C C29C H29G . . 108.8 ?
C30C C29C H29G . . 108.8 ?
C28C C29C H29H . . 108.8 ?
C30C C29C H29H . . 108.8 ?
H29G C29C H29H . . 107.7 ?
C31C C30C C29C . . 115.7(5) ?
C31C C30C H30G . . 108.4 ?
C29C C30C H30G . . 108.4 ?
C31C C30C H30H . . 108.4 ?
C29C C30C H30H . . 108.4 ?
H30G C30C H30H . . 107.4 ?
C30C C31C C32C . . 113.5(8) ?
C30C C31C H31G . . 108.9 ?
C32C C31C H31G . . 108.9 ?
C30C C31C H31H . . 108.9 ?
C32C C31C H31H . . 108.9 ?
H31G C31C H31H . . 107.7 ?
C31C C32C H32G . . 109.5 ?
C31C C32C H32H . . 109.5 ?
H32G C32C H32H . . 109.5 ?
C31C C32C H32I . . 109.5 ?
H32G C32C H32I . . 109.5 ?
H32H C32C H32I . . 109.5 ?
C25E O1E B1C . . 128.0(3) ?
O1E C25E C26E . . 116.4(4) ?
O1E C25E H25J . . 108.2 ?
C26E C25E H25J . . 108.2 ?
O1E C25E H25K . . 108.2 ?
C26E C25E H25K . . 108.2 ?
H25J C25E H25K . . 107.3 ?
C25E C26E C27E . . 113.0(5) ?
C25E C26E H26J . . 109.0 ?
C27E C26E H26J . . 109.0 ?
C25E C26E H26K . . 109.0 ?
C27E C26E H26K . . 109.0 ?
H26J C26E H26K . . 107.8 ?
C26E C27E C28E . . 112.6(5) ?
C26E C27E H27J . . 109.1 ?
C28E C27E H27J . . 109.1 ?
C26E C27E H27K . . 109.1 ?
C28E C27E H27K . . 109.1 ?
H27J C27E H27K . . 107.8 ?
C27E C28E C29E . . 115.5(7) ?
C27E C28E H28J . . 108.4 ?
C29E C28E H28J . . 108.4 ?
C27E C28E H28K . . 108.4 ?
C29E C28E H28K . . 108.4 ?
H28J C28E H28K . . 107.5 ?
C30E C29E C28E . . 113.3(7) ?
C30E C29E H29J . . 108.9 ?
C28E C29E H29J . . 108.9 ?
C30E C29E H29K . . 108.9 ?
C28E C29E H29K . . 108.9 ?
H29J C29E H29K . . 107.7 ?
C29E C30E C31E . . 111.6(6) ?
C29E C30E H30J . . 109.3 ?
C31E C30E H30J . . 109.3 ?
C29E C30E H30K . . 109.3 ?
C31E C30E H30K . . 109.3 ?
H30J C30E H30K . . 108.0 ?
C30E C31E C32E . . 105.4(8) ?
C30E C31E H31J . . 110.7 ?
C32E C31E H31J . . 110.7 ?
C30E C31E H31K . . 110.7 ?
C32E C31E H31K . . 110.7 ?
H31J C31E H31K . . 108.8 ?
C31E C32E H32J . . 109.5 ?
C31E C32E H32K . . 109.5 ?
H32J C32E H32K . . 109.5 ?
C31E C32E H32L . . 109.5 ?
H32J C32E H32L . . 109.5 ?
H32K C32E H32L . . 109.5 ?
O1E B1C N5C . . 113.6(2) ?
O1C B1C N5C . . 113.6(2) ?
O1E B1C N1C . . 114.8(2) ?
O1C B1C N1C . . 114.8(2) ?
N5C B1C N1C . . 103.66(17) ?
O1E B1C N3C . . 117.28(18) ?
O1C B1C N3C . . 117.28(18) ?
N5C B1C N3C . . 102.80(18) ?
N1C B1C N3C . . 102.97(19) ?
H1WB O1W H1WA . . 98.6 ?
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
O1A B1A . 1.416(3) ?
O1A C25A . 1.429(3) ?
N1A C1A . 1.362(3) ?
N1A C8A . 1.367(3) ?
N1A B1A . 1.503(3) ?
N2A C8A . 1.342(3) ?
N2A C9A . 1.347(3) ?
N3A C9A . 1.368(3) ?
N3A C16A . 1.371(3) ?
N3A B1A . 1.510(3) ?
N4A C17A . 1.343(3) ?
N4A C16A . 1.352(3) ?
N5A C24A . 1.362(3) ?
N5A C17A . 1.372(3) ?
N5A B1A . 1.508(3) ?
N6A C1A . 1.342(3) ?
N6A C24A . 1.347(3) ?
C1A C2A . 1.457(3) ?
C2A C3A . 1.394(3) ?
C2A C7A . 1.419(3) ?
C3A C4A . 1.384(4) ?
C3A H3AA . 0.9500 ?
C4A C5A . 1.393(4) ?
C4A H4AA . 0.9500 ?
C5A C6A . 1.382(3) ?
C5A H5AA . 0.9500 ?
C6A C7A . 1.393(3) ?
C6A H6AA . 0.9500 ?
C7A C8A . 1.456(3) ?
C9A C10A . 1.450(3) ?
C10A C11A . 1.397(3) ?
C10A C15A . 1.422(3) ?
C11A C12A . 1.378(4) ?
C11A H11A . 0.9500 ?
C12A C13A . 1.403(4) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.379(4) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.397(3) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.449(3) ?
C17A C18A . 1.454(3) ?
C18A C19A . 1.396(3) ?
C18A C23A . 1.419(3) ?
C19A C20A . 1.382(3) ?
C19A H19A . 0.9500 ?
C20A C21A . 1.396(4) ?
C20A H20A . 0.9500 ?
C21A C22A . 1.384(4) ?
C21A H21A . 0.9500 ?
C22A C23A . 1.393(3) ?
C22A H22A . 0.9500 ?
C23A C24A . 1.460(3) ?
C25A C26A . 1.475(4) ?
C25A H25A . 0.9900 ?
C25A H25B . 0.9900 ?
C26A C27A . 1.537(4) ?
C26A H26A . 0.9900 ?
C26A H26B . 0.9900 ?
C27A C28A . 1.497(4) ?
C27A H27A . 0.9900 ?
C27A H27B . 0.9900 ?
C28A C29A . 1.520(4) ?
C28A H28A . 0.9900 ?
C28A H28B . 0.9900 ?
C29A C30A . 1.502(4) ?
C29A H29A . 0.9900 ?
C29A H29B . 0.9900 ?
C30A C31A . 1.515(4) ?
C30A H30A . 0.9900 ?
C30A H30B . 0.9900 ?
C31A C32A . 1.510(4) ?
C31A H31A . 0.9900 ?
C31A H31B . 0.9900 ?
C32A H32A . 0.9800 ?
C32A H32B . 0.9800 ?
C32A H32C . 0.9800 ?
N1B C8B . 1.363(3) ?
N1B C1B . 1.364(3) ?
N1B B1B . 1.501(3) ?
N2B C8B . 1.343(3) ?
N2B C9B . 1.346(3) ?
N3B C9B . 1.367(3) ?
N3B C16B . 1.375(3) ?
N3B B1B . 1.506(3) ?
N4B C16B . 1.340(3) ?
N4B C17B . 1.347(3) ?
N5B C17B . 1.368(3) ?
N5B C24B . 1.368(3) ?
N5B B1B . 1.504(3) ?
N6B C1B . 1.346(3) ?
N6B C24B . 1.350(3) ?
C1B C2B . 1.456(3) ?
C2B C3B . 1.395(3) ?
C2B C7B . 1.418(3) ?
C3B C4B . 1.385(3) ?
C3B H3BA . 0.9500 ?
C4B C5B . 1.395(3) ?
C4B H4BA . 0.9500 ?
C5B C6B . 1.384(3) ?
C5B H5BA . 0.9500 ?
C6B C7B . 1.389(3) ?
C6B H6BA . 0.9500 ?
C7B C8B . 1.455(3) ?
C9B C10B . 1.458(3) ?
C10B C11B . 1.393(3) ?
C10B C15B . 1.416(3) ?
C11B C12B . 1.384(3) ?
C11B H11C . 0.9500 ?
C12B C13B . 1.399(4) ?
C12B H12C . 0.9500 ?
C13B C14B . 1.378(3) ?
C13B H13C . 0.9500 ?
C14B C15B . 1.393(3) ?
C14B H14C . 0.9500 ?
C15B C16B . 1.450(3) ?
C17B C18B . 1.452(3) ?
C18B C19B . 1.390(3) ?
C18B C23B . 1.423(3) ?
C19B C20B . 1.386(4) ?
C19B H19C . 0.9500 ?
C20B C21B . 1.393(4) ?
C20B H20C . 0.9500 ?
C21B C22B . 1.380(4) ?
C21B H21C . 0.9500 ?
C22B C23B . 1.392(3) ?
C22B H22C . 0.9500 ?
C23B C24B . 1.461(3) ?
O1B B1B . 1.421(3) ?
O1B C25B . 1.429(3) ?
O1B C25D . 1.429(3) ?
C25B C26B . 1.511(4) ?
C25B H25C . 0.9900 ?
C25B H25D . 0.9900 ?
C26B C27B . 1.503(5) ?
C26B H26C . 0.9900 ?
C26B H26D . 0.9900 ?
C27B C28B . 1.536(5) ?
C27B H27C . 0.9900 ?
C27B H27D . 0.9900 ?
C28B C29B . 1.516(6) ?
C28B H28C . 0.9900 ?
C28B H28D . 0.9900 ?
C29B C30B . 1.568(6) ?
C29B H29C . 0.9900 ?
C29B H29D . 0.9900 ?
C30B C31B . 1.553(6) ?
C30B H30C . 0.9900 ?
C30B H30D . 0.9900 ?
C31B C32B . 1.484(6) ?
C31B H31C . 0.9900 ?
C31B H31D . 0.9900 ?
C32B H32D . 0.9800 ?
C32B H32E . 0.9800 ?
C32B H32F . 0.9800 ?
C25D C26D . 1.511(4) ?
C25D H25E . 0.9900 ?
C25D H25F . 0.9900 ?
C26D C27D . 1.447(9) ?
C26D H26E . 0.9900 ?
C26D H26F . 0.9900 ?
C27D C28D . 1.557(10) ?
C27D H27E . 0.9900 ?
C27D H27F . 0.9900 ?
C28D C29D . 1.573(10) ?
C28D H28E . 0.9900 ?
C28D H28F . 0.9900 ?
C29D C30D . 1.544(10) ?
C29D H29E . 0.9900 ?
C29D H29F . 0.9900 ?
C30D C31D . 1.511(10) ?
C30D H30E . 0.9900 ?
C30D H30F . 0.9900 ?
C31D C32D . 1.462(10) ?
C31D H31E . 0.9900 ?
C31D H31F . 0.9900 ?
C32D H32M . 0.9800 ?
C32D H32N . 0.9800 ?
C32D H32O . 0.9800 ?
N1C C8C . 1.367(3) ?
N1C C1C . 1.369(3) ?
N1C B1C . 1.500(3) ?
N2C C8C . 1.347(3) ?
N2C C9C . 1.347(3) ?
N3C C16C . 1.365(3) ?
N3C C9C . 1.369(3) ?
N3C B1C . 1.507(3) ?
N4C C16C . 1.346(3) ?
N4C C17C . 1.347(3) ?
N5C C24C . 1.363(3) ?
N5C C17C . 1.366(3) ?
N5C B1C . 1.496(3) ?
N6C C24C . 1.348(3) ?
N6C C1C . 1.349(3) ?
C1C C2C . 1.447(3) ?
C2C C3C . 1.397(3) ?
C2C C7C . 1.428(3) ?
C3C C4C . 1.380(4) ?
C3C H3CA . 0.9500 ?
C4C C5C . 1.397(4) ?
C4C H4CA . 0.9500 ?
C5C C6C . 1.386(4) ?
C5C H5CA . 0.9500 ?
C6C C7C . 1.393(4) ?
C6C H6CA . 0.9500 ?
C7C C8C . 1.457(3) ?
C9C C10C . 1.463(3) ?
C10C C11C . 1.396(3) ?
C10C C15C . 1.424(3) ?
C11C C12C . 1.387(3) ?
C11C H11B . 0.9500 ?
C12C C13C . 1.394(3) ?
C12C H12B . 0.9500 ?
C13C C14C . 1.385(3) ?
C13C H13B . 0.9500 ?
C14C C15C . 1.393(3) ?
C14C H14B . 0.9500 ?
C15C C16C . 1.456(3) ?
C17C C18C . 1.456(3) ?
C18C C19C . 1.388(4) ?
C18C C23C . 1.427(3) ?
C19C C20C . 1.384(3) ?
C19C H19B . 0.9500 ?
C20C C21C . 1.397(3) ?
C20C H20B . 0.9500 ?
C21C C22C . 1.387(3) ?
C21C H21B . 0.9500 ?
C22C C23C . 1.390(3) ?
C22C H22B . 0.9500 ?
C23C C24C . 1.457(3) ?
O1C C25C . 1.274(4) ?
O1C B1C . 1.406(3) ?
C25C C26C . 1.494(5) ?
C25C H25G . 0.9900 ?
C25C H25H . 0.9900 ?
C26C C27C . 1.510(6) ?
C26C H26G . 0.9900 ?
C26C H26H . 0.9900 ?
C27C C28C . 1.520(6) ?
C27C H27G . 0.9900 ?
C27C H27H . 0.9900 ?
C28C C29C . 1.520(6) ?
C28C H28G . 0.9900 ?
C28C H28H . 0.9900 ?
C29C C30C . 1.527(6) ?
C29C H29G . 0.9900 ?
C29C H29H . 0.9900 ?
C30C C31C . 1.517(6) ?
C30C H30G . 0.9900 ?
C30C H30H . 0.9900 ?
C31C C32C . 1.518(8) ?
C31C H31G . 0.9900 ?
C31C H31H . 0.9900 ?
C32C H32G . 0.9800 ?
C32C H32H . 0.9800 ?
C32C H32I . 0.9800 ?
O1E C25E . 1.276(4) ?
O1E B1C . 1.406(3) ?
C25E C26E . 1.484(6) ?
C25E H25J . 0.9900 ?
C25E H25K . 0.9900 ?
C26E C27E . 1.516(7) ?
C26E H26J . 0.9900 ?
C26E H26K . 0.9900 ?
C27E C28E . 1.517(8) ?
C27E H27J . 0.9900 ?
C27E H27K . 0.9900 ?
C28E C29E . 1.523(8) ?
C28E H28J . 0.9900 ?
C28E H28K . 0.9900 ?
C29E C30E . 1.505(7) ?
C29E H29J . 0.9900 ?
C29E H29K . 0.9900 ?
C30E C31E . 1.540(8) ?
C30E H30J . 0.9900 ?
C30E H30K . 0.9900 ?
C31E C32E . 1.545(10) ?
C31E H31J . 0.9900 ?
C31E H31K . 0.9900 ?
C32E H32J . 0.9800 ?
C32E H32K . 0.9800 ?
C32E H32L . 0.9800 ?
O1W H1WB . 0.8400 ?
O1W H1WA . 0.8400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WB N6A . 0.84 2.16 3.005(8) 179.4 yes
O1W H1WA N4B 2_666 0.84 2.20 3.043(9) 179.4 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C24A N6A C1A N1A . . . . -9.4(3) ?
C24A N6A C1A C2A . . . . 151.6(2) ?
C8A N1A C1A N6A . . . . 153.4(2) ?
B1A N1A C1A N6A . . . . -13.3(3) ?
C8A N1A C1A C2A . . . . -11.3(2) ?
B1A N1A C1A C2A . . . . -178.0(2) ?
N6A C1A C2A C3A . . . . 15.6(4) ?
N1A C1A C2A C3A . . . . 179.0(2) ?
N6A C1A C2A C7A . . . . -156.3(2) ?
N1A C1A C2A C7A . . . . 7.1(2) ?
C7A C2A C3A C4A . . . . 0.3(3) ?
C1A C2A C3A C4A . . . . -170.6(2) ?
C2A C3A C4A C5A . . . . 0.3(4) ?
C3A C4A C5A C6A . . . . -0.4(4) ?
C4A C5A C6A C7A . . . . 0.0(4) ?
C5A C6A C7A C2A . . . . 0.6(3) ?
C5A C6A C7A C8A . . . . 171.7(2) ?
C3A C2A C7A C6A . . . . -0.8(3) ?
C1A C2A C7A C6A . . . . 172.2(2) ?
C3A C2A C7A C8A . . . . -173.9(2) ?
C1A C2A C7A C8A . . . . -0.9(2) ?
C9A N2A C8A N1A . . . . 8.4(3) ?
C9A N2A C8A C7A . . . . -152.9(2) ?
C1A N1A C8A N2A . . . . -154.2(2) ?
B1A N1A C8A N2A . . . . 12.5(3) ?
C1A N1A C8A C7A . . . . 10.8(2) ?
B1A N1A C8A C7A . . . . 177.5(2) ?
C6A C7A C8A N2A . . . . -13.9(4) ?
C2A C7A C8A N2A . . . . 158.0(2) ?
C6A C7A C8A N1A . . . . -177.6(2) ?
C2A C7A C8A N1A . . . . -5.7(2) ?
C8A N2A C9A N3A . . . . -7.7(3) ?
C8A N2A C9A C10A . . . . 153.0(2) ?
C16A N3A C9A N2A . . . . 153.0(2) ?
B1A N3A C9A N2A . . . . -13.8(3) ?
C16A N3A C9A C10A . . . . -11.5(2) ?
B1A N3A C9A C10A . . . . -178.27(19) ?
N2A C9A C10A C11A . . . . 17.6(4) ?
N3A C9A C10A C11A . . . . -179.3(2) ?
N2A C9A C10A C15A . . . . -156.2(2) ?
N3A C9A C10A C15A . . . . 6.9(2) ?
C15A C10A C11A C12A . . . . 0.3(3) ?
C9A C10A C11A C12A . . . . -172.8(2) ?
C10A C11A C12A C13A . . . . 0.6(4) ?
C11A C12A C13A C14A . . . . -0.6(4) ?
C12A C13A C14A C15A . . . . -0.4(4) ?
C13A C14A C15A C10A . . . . 1.3(3) ?
C13A C14A C15A C16A . . . . 173.2(2) ?
C11A C10A C15A C14A . . . . -1.3(3) ?
C9A C10A C15A C14A . . . . 173.4(2) ?
C11A C10A C15A C16A . . . . -175.02(19) ?
C9A C10A C15A C16A . . . . -0.3(2) ?
C17A N4A C16A N3A . . . . 9.2(3) ?
C17A N4A C16A C15A . . . . -152.6(2) ?
C9A N3A C16A N4A . . . . -154.1(2) ?
B1A N3A C16A N4A . . . . 12.5(3) ?
C9A N3A C16A C15A . . . . 11.3(2) ?
B1A N3A C16A C15A . . . . 177.93(19) ?
C14A C15A C16A N4A . . . . -14.9(4) ?
C10A C15A C16A N4A . . . . 157.8(2) ?
C14A C15A C16A N3A . . . . -179.0(2) ?
C10A C15A C16A N3A . . . . -6.3(2) ?
C16A N4A C17A N5A . . . . -8.4(3) ?
C16A N4A C17A C18A . . . . 154.0(2) ?
C24A N5A C17A N4A . . . . 154.4(2) ?
B1A N5A C17A N4A . . . . -14.2(3) ?
C24A N5A C17A C18A . . . . -11.6(2) ?
B1A N5A C17A C18A . . . . 179.84(19) ?
N4A C17A C18A C19A . . . . 16.3(4) ?
N5A C17A C18A C19A . . . . -179.2(2) ?
N4A C17A C18A C23A . . . . -157.5(2) ?
N5A C17A C18A C23A . . . . 7.0(2) ?
C23A C18A C19A C20A . . . . 0.0(3) ?
C17A C18A C19A C20A . . . . -173.1(2) ?
C18A C19A C20A C21A . . . . 0.4(3) ?
C19A C20A C21A C22A . . . . 0.0(4) ?
C20A C21A C22A C23A . . . . -0.9(3) ?
C21A C22A C23A C18A . . . . 1.3(3) ?
C21A C22A C23A C24A . . . . 174.0(2) ?
C19A C18A C23A C22A . . . . -0.9(3) ?
C17A C18A C23A C22A . . . . 173.7(2) ?
C19A C18A C23A C24A . . . . -175.2(2) ?
C17A C18A C23A C24A . . . . -0.6(2) ?
C1A N6A C24A N5A . . . . 9.4(3) ?
C1A N6A C24A C23A . . . . -154.0(2) ?
C17A N5A C24A N6A . . . . -155.6(2) ?
B1A N5A C24A N6A . . . . 13.2(3) ?
C17A N5A C24A C23A . . . . 11.2(2) ?
B1A N5A C24A C23A . . . . 179.9(2) ?
C22A C23A C24A N6A . . . . -14.1(4) ?
C18A C23A C24A N6A . . . . 159.4(2) ?
C22A C23A C24A N5A . . . . -179.6(2) ?
C18A C23A C24A N5A . . . . -6.1(2) ?
B1A O1A C25A C26A . . . . 110.0(3) ?
O1A C25A C26A C27A . . . . 174.7(2) ?
C25A C26A C27A C28A . . . . -175.7(3) ?
C26A C27A C28A C29A . . . . 176.8(3) ?
C27A C28A C29A C30A . . . . -175.4(3) ?
C28A C29A C30A C31A . . . . 173.6(3) ?
C29A C30A C31A C32A . . . . -179.4(2) ?
C25A O1A B1A N1A . . . . -177.44(19) ?
C25A O1A B1A N5A . . . . 64.0(3) ?
C25A O1A B1A N3A . . . . -57.8(3) ?
C1A N1A B1A O1A . . . . -95.9(3) ?
C8A N1A B1A O1A . . . . 98.8(2) ?
C1A N1A B1A N5A . . . . 30.2(3) ?
C8A N1A B1A N5A . . . . -135.1(2) ?
C1A N1A B1A N3A . . . . 136.8(2) ?
C8A N1A B1A N3A . . . . -28.5(3) ?
C24A N5A B1A O1A . . . . 93.1(2) ?
C17A N5A B1A O1A . . . . -99.5(3) ?
C24A N5A B1A N1A . . . . -30.1(3) ?
C17A N5A B1A N1A . . . . 137.4(2) ?
C24A N5A B1A N3A . . . . -137.5(2) ?
C17A N5A B1A N3A . . . . 29.9(3) ?
C9A N3A B1A O1A . . . . -94.8(2) ?
C16A N3A B1A O1A . . . . 99.9(2) ?
C9A N3A B1A N1A . . . . 29.1(3) ?
C16A N3A B1A N1A . . . . -136.2(2) ?
C9A N3A B1A N5A . . . . 136.29(19) ?
C16A N3A B1A N5A . . . . -29.0(3) ?
C24B N6B C1B N1B . . . . -8.2(3) ?
C24B N6B C1B C2B . . . . 156.6(2) ?
C8B N1B C1B N6B . . . . 156.63(19) ?
B1B N1B C1B N6B . . . . -14.5(3) ?
C8B N1B C1B C2B . . . . -11.5(2) ?
B1B N1B C1B C2B . . . . 177.39(18) ?
N6B C1B C2B C3B . . . . 17.5(4) ?
N1B C1B C2B C3B . . . . -175.8(2) ?
N6B C1B C2B C7B . . . . -160.0(2) ?
N1B C1B C2B C7B . . . . 6.7(2) ?
C7B C2B C3B C4B . . . . -1.4(3) ?
C1B C2B C3B C4B . . . . -178.6(2) ?
C2B C3B C4B C5B . . . . 1.2(3) ?
C3B C4B C5B C6B . . . . 0.7(3) ?
C4B C5B C6B C7B . . . . -2.3(3) ?
C5B C6B C7B C2B . . . . 2.1(3) ?
C5B C6B C7B C8B . . . . 179.3(2) ?
C3B C2B C7B C6B . . . . -0.2(3) ?
C1B C2B C7B C6B . . . . 177.64(19) ?
C3B C2B C7B C8B . . . . -178.10(19) ?
C1B C2B C7B C8B . . . . -0.2(2) ?
C9B N2B C8B N1B . . . . 8.1(3) ?
C9B N2B C8B C7B . . . . -154.6(2) ?
C1B N1B C8B N2B . . . . -155.1(2) ?
B1B N1B C8B N2B . . . . 16.1(3) ?
C1B N1B C8B C7B . . . . 11.3(2) ?
B1B N1B C8B C7B . . . . -177.44(18) ?
C6B C7B C8B N2B . . . . -18.9(4) ?
C2B C7B C8B N2B . . . . 158.6(2) ?
C6B C7B C8B N1B . . . . 176.1(2) ?
C2B C7B C8B N1B . . . . -6.4(2) ?
C8B N2B C9B N3B . . . . -10.1(3) ?
C8B N2B C9B C10B . . . . 151.0(2) ?
C16B N3B C9B N2B . . . . 154.0(2) ?
B1B N3B C9B N2B . . . . -11.9(3) ?
C16B N3B C9B C10B . . . . -10.9(2) ?
B1B N3B C9B C10B . . . . -176.88(19) ?
N2B C9B C10B C11B . . . . 16.2(4) ?
N3B C9B C10B C11B . . . . 179.7(2) ?
N2B C9B C10B C15B . . . . -156.8(2) ?
N3B C9B C10B C15B . . . . 6.8(2) ?
C15B C10B C11B C12B . . . . 0.2(3) ?
C9B C10B C11B C12B . . . . -171.9(2) ?
C10B C11B C12B C13B . . . . 0.1(4) ?
C11B C12B C13B C14B . . . . 0.1(4) ?
C12B C13B C14B C15B . . . . -0.7(4) ?
C13B C14B C15B C10B . . . . 1.1(3) ?
C13B C14B C15B C16B . . . . 172.9(2) ?
C11B C10B C15B C14B . . . . -0.9(3) ?
C9B C10B C15B C14B . . . . 173.0(2) ?
C11B C10B C15B C16B . . . . -174.5(2) ?
C9B C10B C15B C16B . . . . -0.6(2) ?
C17B N4B C16B N3B . . . . 10.4(3) ?
C17B N4B C16B C15B . . . . -152.4(2) ?
C9B N3B C16B N4B . . . . -155.7(2) ?
B1B N3B C16B N4B . . . . 10.1(3) ?
C9B N3B C16B C15B . . . . 10.6(2) ?
B1B N3B C16B C15B . . . . 176.33(19) ?
C14B C15B C16B N4B . . . . -13.4(4) ?
C10B C15B C16B N4B . . . . 159.3(2) ?
C14B C15B C16B N3B . . . . -178.4(2) ?
C10B C15B C16B N3B . . . . -5.7(2) ?
C16B N4B C17B N5B . . . . -7.8(3) ?
C16B N4B C17B C18B . . . . 155.4(2) ?
C24B N5B C17B N4B . . . . 154.7(2) ?
B1B N5B C17B N4B . . . . -15.6(3) ?
C24B N5B C17B C18B . . . . -12.0(2) ?
B1B N5B C17B C18B . . . . 177.66(19) ?
N4B C17B C18B C19B . . . . 18.6(4) ?
N5B C17B C18B C19B . . . . -176.1(2) ?
N4B C17B C18B C23B . . . . -158.4(2) ?
N5B C17B C18B C23B . . . . 6.9(2) ?
C23B C18B C19B C20B . . . . -2.6(3) ?
C17B C18B C19B C20B . . . . -179.3(2) ?
C18B C19B C20B C21B . . . . 2.1(4) ?
C19B C20B C21B C22B . . . . 0.1(4) ?
C20B C21B C22B C23B . . . . -1.8(4) ?
C21B C22B C23B C18B . . . . 1.1(3) ?
C21B C22B C23B C24B . . . . 179.1(2) ?
C19B C18B C23B C22B . . . . 1.1(3) ?
C17B C18B C23B C22B . . . . 178.4(2) ?
C19B C18B C23B C24B . . . . -177.3(2) ?
C17B C18B C23B C24B . . . . 0.0(2) ?
C1B N6B C24B N5B . . . . 7.5(3) ?
C1B N6B C24B C23B . . . . -155.6(2) ?
C17B N5B C24B N6B . . . . -154.7(2) ?
B1B N5B C24B N6B . . . . 15.7(3) ?
C17B N5B C24B C23B . . . . 12.0(2) ?
B1B N5B C24B C23B . . . . -177.59(18) ?
C22B C23B C24B N6B . . . . -19.8(4) ?
C18B C23B C24B N6B . . . . 158.4(2) ?
C22B C23B C24B N5B . . . . 174.9(2) ?
C18B C23B C24B N5B . . . . -6.9(2) ?
B1B O1B C25B C26B . . . . 105.0(2) ?
O1B C25B C26B C27B . . . . 65.9(3) ?
C25B C26B C27B C28B . . . . -171.3(4) ?
C26B C27B C28B C29B . . . . 59.0(7) ?
C27B C28B C29B C30B . . . . 71.1(7) ?
C28B C29B C30B C31B . . . . -170.4(5) ?
C29B C30B C31B C32B . . . . -69.2(6) ?
B1B O1B C25D C26D . . . . 105.0(2) ?
O1B C25D C26D C27D . . . . 38.3(9) ?
C25D C26D C27D C28D . . . . 179.8(10) ?
C26D C27D C28D C29D . . . . 171.4(12) ?
C27D C28D C29D C30D . . . . -62.7(14) ?
C28D C29D C30D C31D . . . . -139.0(9) ?
C29D C30D C31D C32D . . . . 87.0(15) ?
C25B O1B B1B N1B . . . . -165.08(18) ?
C25D O1B B1B N1B . . . . -165.08(18) ?
C25B O1B B1B N5B . . . . 77.6(3) ?
C25D O1B B1B N5B . . . . 77.6(3) ?
C25B O1B B1B N3B . . . . -46.1(3) ?
C25D O1B B1B N3B . . . . -46.1(3) ?
C8B N1B B1B O1B . . . . 95.1(2) ?
C1B N1B B1B O1B . . . . -94.6(2) ?
C8B N1B B1B N5B . . . . -138.82(19) ?
C1B N1B B1B N5B . . . . 31.5(2) ?
C8B N1B B1B N3B . . . . -32.3(3) ?
C1B N1B B1B N3B . . . . 137.99(19) ?
C17B N5B B1B O1B . . . . -101.0(2) ?
C24B N5B B1B O1B . . . . 89.7(3) ?
C17B N5B B1B N1B . . . . 137.43(19) ?
C24B N5B B1B N1B . . . . -32.0(2) ?
C17B N5B B1B N3B . . . . 30.3(3) ?
C24B N5B B1B N3B . . . . -139.10(19) ?
C9B N3B B1B O1B . . . . -92.4(3) ?
C16B N3B B1B O1B . . . . 103.3(2) ?
C9B N3B B1B N1B . . . . 30.3(3) ?
C16B N3B B1B N1B . . . . -134.0(2) ?
C9B N3B B1B N5B . . . . 136.8(2) ?
C16B N3B B1B N5B . . . . -27.6(3) ?
C24C N6C C1C N1C . . . . -6.6(3) ?
C24C N6C C1C C2C . . . . 156.4(2) ?
C8C N1C C1C N6C . . . . 153.4(2) ?
B1C N1C C1C N6C . . . . -15.0(3) ?
C8C N1C C1C C2C . . . . -13.1(2) ?
B1C N1C C1C C2C . . . . 178.50(19) ?
N6C C1C C2C C3C . . . . 18.6(4) ?
N1C C1C C2C C3C . . . . -176.4(2) ?
N6C C1C C2C C7C . . . . -157.4(2) ?
N1C C1C C2C C7C . . . . 7.7(2) ?
C7C C2C C3C C4C . . . . -1.4(3) ?
C1C C2C C3C C4C . . . . -176.9(2) ?
C2C C3C C4C C5C . . . . 1.7(4) ?
C3C C4C C5C C6C . . . . -0.5(5) ?
C4C C5C C6C C7C . . . . -1.1(4) ?
C5C C6C C7C C2C . . . . 1.4(4) ?
C5C C6C C7C C8C . . . . 177.0(3) ?
C3C C2C C7C C6C . . . . -0.1(3) ?
C1C C2C C7C C6C . . . . 176.3(2) ?
C3C C2C C7C C8C . . . . -176.7(2) ?
C1C C2C C7C C8C . . . . -0.3(2) ?
C9C N2C C8C N1C . . . . 8.2(3) ?
C9C N2C C8C C7C . . . . -155.2(2) ?
C1C N1C C8C N2C . . . . -154.0(2) ?
B1C N1C C8C N2C . . . . 14.3(3) ?
C1C N1C C8C C7C . . . . 12.9(2) ?
B1C N1C C8C C7C . . . . -178.77(19) ?
C6C C7C C8C N2C . . . . -17.8(4) ?
C2C C7C C8C N2C . . . . 158.3(2) ?
C6C C7C C8C N1C . . . . 176.7(3) ?
C2C C7C C8C N1C . . . . -7.3(2) ?
C8C N2C C9C N3C . . . . -8.8(3) ?
C8C N2C C9C C10C . . . . 157.1(2) ?
C16C N3C C9C N2C . . . . 157.42(19) ?
B1C N3C C9C N2C . . . . -13.0(3) ?
C16C N3C C9C C10C . . . . -11.6(2) ?
B1C N3C C9C C10C . . . . 177.97(18) ?
N2C C9C C10C C11C . . . . 16.3(4) ?
N3C C9C C10C C11C . . . . -176.0(2) ?
N2C C9C C10C C15C . . . . -162.0(2) ?
N3C C9C C10C C15C . . . . 5.7(2) ?
C15C C10C C11C C12C . . . . -3.6(3) ?
C9C C10C C11C C12C . . . . 178.3(2) ?
C10C C11C C12C C13C . . . . 2.4(3) ?
C11C C12C C13C C14C . . . . 1.1(3) ?
C12C C13C C14C C15C . . . . -3.2(3) ?
C13C C14C C15C C10C . . . . 2.0(3) ?
C13C C14C C15C C16C . . . . -179.9(2) ?
C11C C10C C15C C14C . . . . 1.5(3) ?
C9C C10C C15C C14C . . . . 180.00(19) ?
C11C C10C C15C C16C . . . . -177.09(19) ?
C9C C10C C15C C16C . . . . 1.4(2) ?
C17C N4C C16C N3C . . . . 9.0(3) ?
C17C N4C C16C C15C . . . . -156.6(2) ?
C9C N3C C16C N4C . . . . -156.07(19) ?
B1C N3C C16C N4C . . . . 14.4(3) ?
C9C N3C C16C C15C . . . . 12.6(2) ?
B1C N3C C16C C15C . . . . -176.95(18) ?
C14C C15C C16C N4C . . . . -19.1(4) ?
C10C C15C C16C N4C . . . . 159.2(2) ?
C14C C15C C16C N3C . . . . 173.5(2) ?
C10C C15C C16C N3C . . . . -8.1(2) ?
C16C N4C C17C N5C . . . . -8.3(3) ?
C16C N4C C17C C18C . . . . 155.5(2) ?
C24C N5C C17C N4C . . . . 154.6(2) ?
B1C N5C C17C N4C . . . . -15.9(3) ?
C24C N5C C17C C18C . . . . -12.6(2) ?
B1C N5C C17C C18C . . . . 176.9(2) ?
N4C C17C C18C C19C . . . . 19.7(4) ?
N5C C17C C18C C19C . . . . -174.4(2) ?
N4C C17C C18C C23C . . . . -157.6(2) ?
N5C C17C C18C C23C . . . . 8.3(2) ?
C23C C18C C19C C20C . . . . 0.3(4) ?
C17C C18C C19C C20C . . . . -176.8(2) ?
C18C C19C C20C C21C . . . . 1.9(4) ?
C19C C20C C21C C22C . . . . -2.0(4) ?
C20C C21C C22C C23C . . . . -0.3(4) ?
C21C C22C C23C C18C . . . . 2.5(3) ?
C21C C22C C23C C24C . . . . 178.4(2) ?
C19C C18C C23C C22C . . . . -2.5(3) ?
C17C C18C C23C C22C . . . . 175.2(2) ?
C19C C18C C23C C24C . . . . -179.4(2) ?
C17C C18C C23C C24C . . . . -1.6(2) ?
C1C N6C C24C N5C . . . . 7.4(3) ?
C1C N6C C24C C23C . . . . -157.9(2) ?
C17C N5C C24C N6C . . . . -156.9(2) ?
B1C N5C C24C N6C . . . . 13.5(3) ?
C17C N5C C24C C23C . . . . 11.6(2) ?
B1C N5C C24C C23C . . . . -178.02(19) ?
C22C C23C C24C N6C . . . . -14.9(4) ?
C18C C23C C24C N6C . . . . 161.4(2) ?
C22C C23C C24C N5C . . . . 178.1(2) ?
C18C C23C C24C N5C . . . . -5.6(2) ?
B1C O1C C25C C26C . . . . 174.3(4) ?
O1C C25C C26C C27C . . . . -74.6(6) ?
C25C C26C C27C C28C . . . . -164.4(7) ?
C26C C27C C28C C29C . . . . 179.9(8) ?
C27C C28C C29C C30C . . . . -174.5(8) ?
C28C C29C C30C C31C . . . . -169.9(8) ?
C29C C30C C31C C32C . . . . -63.5(10) ?
B1C O1E C25E C26E . . . . -166.9(4) ?
O1E C25E C26E C27E . . . . -171.1(5) ?
C25E C26E C27E C28E . . . . -172.2(7) ?
C26E C27E C28E C29E . . . . -172.9(7) ?
C27E C28E C29E C30E . . . . -67.4(11) ?
C28E C29E C30E C31E . . . . -172.0(8) ?
C29E C30E C31E C32E . . . . 175.0(8) ?
C25E O1E B1C N5C . . . . 162.1(4) ?
C25E O1E B1C N1C . . . . -78.8(4) ?
C25E O1E B1C N3C . . . . 42.3(5) ?
C25C O1C B1C N5C . . . . 68.8(4) ?
C25C O1C B1C N1C . . . . -172.2(3) ?
C25C O1C B1C N3C . . . . -51.0(4) ?
C24C N5C B1C O1E . . . . 95.8(3) ?
C17C N5C B1C O1E . . . . -94.7(2) ?
C24C N5C B1C O1C . . . . 95.8(3) ?
C17C N5C B1C O1C . . . . -94.7(2) ?
C24C N5C B1C N1C . . . . -29.5(3) ?
C17C N5C B1C N1C . . . . 140.0(2) ?
C24C N5C B1C N3C . . . . -136.5(2) ?
C17C N5C B1C N3C . . . . 33.0(3) ?
C8C N1C B1C O1E . . . . 98.4(3) ?
C1C N1C B1C O1E . . . . -94.4(3) ?
C8C N1C B1C O1C . . . . 98.4(3) ?
C1C N1C B1C O1C . . . . -94.4(3) ?
C8C N1C B1C N5C . . . . -137.1(2) ?
C1C N1C B1C N5C . . . . 30.0(3) ?
C8C N1C B1C N3C . . . . -30.3(3) ?
C1C N1C B1C N3C . . . . 136.90(19) ?
C16C N3C B1C O1E . . . . 93.0(3) ?
C9C N3C B1C O1E . . . . -97.5(3) ?
C16C N3C B1C O1C . . . . 93.0(3) ?
C9C N3C B1C O1C . . . . -97.5(3) ?
C16C N3C B1C N5C . . . . -32.4(3) ?
C9C N3C B1C N5C . . . . 137.2(2) ?
C16C N3C B1C N1C . . . . -139.87(19) ?
C9C N3C B1C N1C . . . . 29.6(3) ?
