#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/06/2220630.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_2220630
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Kia, Reza'
'Girish, K. S.'
'Kalluraya, B.'
_publ_section_title
;4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one
 ethanol hemisolvate
;
_journal_coeditor_code           SJ2553
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o66
_journal_page_last               o67
_journal_paper_doi               10.1107/S1600536808039081
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H24 N4 O2, 0.5C2 H6 O'
_chemical_formula_moiety         'C27 H24 N4 O2, 0.5(C2 H6 O)'
_chemical_formula_sum            'C28 H27 N4 O2.5'
_chemical_formula_weight         459.54
_chemical_melting_point          352
_chemical_name_systematic
;
2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.0740(10)
_cell_angle_beta                 93.7230(10)
_cell_angle_gamma                93.5790(10)
_cell_formula_units_Z            4
_cell_length_a                   8.3767(2)
_cell_length_b                   13.9498(3)
_cell_length_c                   20.4797(4)
_cell_measurement_reflns_used    8872
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.54
_cell_volume                     2336.74(9)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41677
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         13462
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0833P)²+0.5342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                9482
_reflns_number_total             13462
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2553.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220630
_cod_database_fobs_code          2220630
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.04693(14) 0.06678(8) 0.31199(5) 0.0191(2) Uani d . 1 . .
O O2A 0.06851(15) 0.10931(9) 0.44047(6) 0.0228(3) Uani d . 1 . .
H H2OA 0.0534 0.0942 0.3997 0.034 Uiso calc R 1 . .
N N1A 0.15609(16) 0.11331(10) 0.22035(6) 0.0160(3) Uani d . 1 . .
N N2A 0.21144(16) 0.20043(10) 0.20320(7) 0.0164(3) Uani d . 1 . .
N N3A 0.30731(16) 0.31761(10) 0.52500(7) 0.0186(3) Uani d . 1 A .
N N4A 0.24860(16) 0.22036(10) 0.51385(7) 0.0173(3) Uani d U 1 . .
C C20A 0.3120(10) 0.1609(6) 0.5553(5) 0.021(2) Uiso d PU 0.542(11) A 1
C C21A 0.3284(6) 0.0608(3) 0.5268(2) 0.0232(10) Uiso d PU 0.542(11) A 1
H H21A 0.2984 0.0369 0.4818 0.028 Uiso calc PR 0.542(11) A 1
C C22A 0.3892(7) -0.0009(3) 0.5663(2) 0.0322(11) Uiso d PU 0.542(11) A 1
H H22A 0.3934 -0.0670 0.5480 0.039 Uiso calc PR 0.542(11) A 1
C C23A 0.4433(7) 0.0336(4) 0.6317(3) 0.0304(13) Uiso d PU 0.542(11) A 1
H H23A 0.4779 -0.0089 0.6586 0.036 Uiso calc PR 0.542(11) A 1
C C24A 0.4451(8) 0.1300(4) 0.6562(3) 0.0352(16) Uiso d PU 0.542(11) A 1
H H24A 0.4884 0.1552 0.6995 0.042 Uiso calc PR 0.542(11) A 1
C C25A 0.3826(7) 0.1931(4) 0.6171(3) 0.0305(16) Uiso d PU 0.542(11) A 1
H H25A 0.3903 0.2600 0.6347 0.037 Uiso calc PR 0.542(11) A 1
C C20C 0.3025(11) 0.1530(7) 0.5557(5) 0.016(2) Uiso d PU 0.458(11) A 2
C C21C 0.2784(8) 0.0544(4) 0.5377(3) 0.0301(13) Uiso d PU 0.458(11) A 2
H H21C 0.2226 0.0262 0.4971 0.036 Uiso calc PR 0.458(11) A 2
C C22C 0.3367(8) -0.0048(3) 0.5795(3) 0.0282(13) Uiso d PU 0.458(11) A 2
H H22C 0.3235 -0.0726 0.5663 0.034 Uiso calc PR 0.458(11) A 2
C C23C 0.4148(7) 0.0373(4) 0.6411(3) 0.0186(11) Uiso d PU 0.458(11) A 2
H H23C 0.4637 -0.0013 0.6676 0.022 Uiso calc PR 0.458(11) A 2
C C24C 0.4187(7) 0.1381(4) 0.6624(3) 0.0146(11) Uiso d PU 0.458(11) A 2
H H24C 0.4645 0.1660 0.7049 0.018 Uiso calc PR 0.458(11) A 2
C C25C 0.3572(7) 0.1980(4) 0.6228(3) 0.0134(12) Uiso d PU 0.458(11) A 2
H H25C 0.3514 0.2646 0.6387 0.016 Uiso calc PR 0.458(11) A 2
C C1A 0.25204(19) -0.05002(12) 0.20784(9) 0.0205(3) Uani d . 1 . .
H H1AA 0.2910 -0.0362 0.2525 0.025 Uiso calc R 1 . .
C C2A 0.2680(2) -0.14120(13) 0.16831(10) 0.0252(4) Uani d . 1 . .
H H2AA 0.3177 -0.1886 0.1868 0.030 Uiso calc R 1 . .
C C3A 0.2111(2) -0.16232(13) 0.10179(9) 0.0247(4) Uani d . 1 . .
H H3AA 0.2225 -0.2235 0.0757 0.030 Uiso calc R 1 . .
C C4A 0.1370(2) -0.09156(13) 0.07439(9) 0.0259(4) Uani d . 1 . .
H H4AA 0.0992 -0.1053 0.0296 0.031 Uiso calc R 1 . .
C C5A 0.1188(2) -0.00035(13) 0.11323(8) 0.0218(3) Uani d . 1 . .
H H5AA 0.0679 0.0467 0.0948 0.026 Uiso calc R 1 . .
C C6A 0.17717(18) 0.02021(12) 0.17991(8) 0.0159(3) Uani d . 1 . .
C C7A 0.09891(18) 0.13337(12) 0.28245(7) 0.0150(3) Uani d . 1 . .
C C8A 0.11043(17) 0.23705(11) 0.30291(7) 0.0142(3) Uani d . 1 . .
C C9A 0.17638(18) 0.27454(12) 0.25245(8) 0.0156(3) Uani d . 1 . .
C C10A 0.04788(18) 0.29225(12) 0.36615(7) 0.0147(3) Uani d . 1 A .
H H10A 0.0638 0.3619 0.3643 0.018 Uiso calc R 1 . .
C C11A -0.13429(18) 0.27032(11) 0.36632(8) 0.0150(3) Uani d . 1 . .
C C12A -0.23042(19) 0.24023(13) 0.30674(8) 0.0200(3) Uani d . 1 . .
H H12A -0.1830 0.2303 0.2664 0.024 Uiso calc R 1 . .
C C13A -0.3961(2) 0.22486(14) 0.30669(9) 0.0242(4) Uani d . 1 . .
H H13A -0.4583 0.2041 0.2666 0.029 Uiso calc R 1 . .
C C14A -0.4685(2) 0.24037(14) 0.36616(9) 0.0253(4) Uani d . 1 . .
H H14A -0.5792 0.2301 0.3663 0.030 Uiso calc R 1 . .
C C15A -0.3747(2) 0.27133(15) 0.42537(9) 0.0258(4) Uani d . 1 . .
H H15A -0.4231 0.2827 0.4654 0.031 Uiso calc R 1 . .
C C16A -0.2086(2) 0.28570(13) 0.42591(8) 0.0209(3) Uani d . 1 . .
H H16A -0.1471 0.3057 0.4663 0.025 Uiso calc R 1 . .
C C17A 0.14073(18) 0.28029(12) 0.42951(7) 0.0153(3) Uani d . 1 . .
C C18A 0.24186(18) 0.35227(12) 0.47389(8) 0.0170(3) Uani d . 1 A .
C C19A 0.14672(19) 0.19775(12) 0.45748(8) 0.0168(3) Uani d . 1 A .
C C26A 0.2124(2) 0.37793(13) 0.24580(9) 0.0249(4) Uani d . 1 . .
H H26A 0.2791 0.3795 0.2096 0.037 Uiso calc R 1 . .
H H26B 0.2673 0.4143 0.2865 0.037 Uiso calc R 1 . .
H H26C 0.1140 0.4067 0.2371 0.037 Uiso calc R 1 . .
C C27A 0.2781(2) 0.45637(13) 0.46862(9) 0.0262(4) Uani d . 1 . .
H H27A 0.3384 0.4908 0.5086 0.039 Uiso calc R 1 A .
H H27B 0.1795 0.4865 0.4629 0.039 Uiso calc R 1 . .
H H27C 0.3397 0.4588 0.4310 0.039 Uiso calc R 1 . .
O O2B 0.93942(14) 0.63369(8) 0.04138(6) 0.0179(2) Uani d . 1 . .
H H2OB 0.9272 0.6440 0.0815 0.027 Uiso calc R 1 . .
O O1B 0.91354(13) 0.66225(8) 0.16426(5) 0.0182(2) Uani d . 1 . .
N N4B 0.90424(15) 0.71344(10) -0.04759(6) 0.0150(3) Uani d . 1 . .
N N3B 0.81223(16) 0.78239(10) -0.06849(7) 0.0170(3) Uani d . 1 . .
N N2B 0.88285(17) 0.89755(11) 0.25148(7) 0.0190(3) Uani d . 1 . .
N N1B 0.94837(16) 0.80809(10) 0.24321(7) 0.0173(3) Uani d . 1 . .
C C1B 1.1437(2) 0.70528(14) 0.28164(9) 0.0243(4) Uani d . 1 . .
H H1BA 1.1468 0.6710 0.2381 0.029 Uiso calc R 1 . .
C C2B 1.2358(2) 0.68007(16) 0.33339(9) 0.0314(4) Uani d . 1 . .
H H2BA 1.3002 0.6278 0.3247 0.038 Uiso calc R 1 . .
C C3B 1.2329(2) 0.73225(17) 0.39840(9) 0.0339(5) Uani d . 1 . .
H H3BA 1.2954 0.7149 0.4329 0.041 Uiso calc R 1 . .
C C4B 1.1377(2) 0.80951(16) 0.41180(9) 0.0306(4) Uani d . 1 . .
H H4BA 1.1367 0.8444 0.4553 0.037 Uiso calc R 1 . .
C C5B 1.0431(2) 0.83566(14) 0.36065(8) 0.0233(4) Uani d . 1 . .
H H5BA 0.9785 0.8877 0.3696 0.028 Uiso calc R 1 . .
C C6B 1.04641(19) 0.78271(13) 0.29578(8) 0.0196(3) Uani d . 1 . .
C C7B 0.87984(18) 0.74959(12) 0.18494(8) 0.0157(3) Uani d . 1 . .
C C8B 0.76814(18) 0.80655(11) 0.15665(7) 0.0147(3) Uani d . 1 . .
C C9B 0.77990(19) 0.89732(12) 0.19769(8) 0.0172(3) Uani d . 1 . .
C C10B 0.65481(18) 0.76875(11) 0.09613(7) 0.0142(3) Uani d . 1 . .
H H10B 0.5828 0.8209 0.0936 0.017 Uiso calc R 1 . .
C C11B 0.54597(17) 0.67919(11) 0.10342(8) 0.0137(3) Uani d . 1 . .
C C12B 0.45406(19) 0.62474(12) 0.04803(8) 0.0186(3) Uani d . 1 . .
H H12B 0.4646 0.6404 0.0063 0.022 Uiso calc R 1 . .
C C13B 0.3471(2) 0.54760(13) 0.05414(9) 0.0227(3) Uani d . 1 . .
H H13B 0.2858 0.5125 0.0167 0.027 Uiso calc R 1 . .
C C14B 0.3314(2) 0.52257(13) 0.11590(9) 0.0217(3) Uani d . 1 . .
H H14B 0.2603 0.4704 0.1199 0.026 Uiso calc R 1 . .
C C15B 0.42219(19) 0.57569(12) 0.17175(8) 0.0190(3) Uani d . 1 . .
H H15B 0.4123 0.5591 0.2132 0.023 Uiso calc R 1 . .
C C16B 0.52806(18) 0.65393(12) 0.16558(8) 0.0163(3) Uani d . 1 . .
H H16B 0.5876 0.6898 0.2032 0.020 Uiso calc R 1 . .
C C17B 0.73824(18) 0.75532(11) 0.03188(8) 0.0142(3) Uani d . 1 . .
C C18B 0.71295(19) 0.80612(12) -0.02041(8) 0.0160(3) Uani d . 1 . .
C C19B 0.86207(18) 0.69663(11) 0.01323(7) 0.0140(3) Uani d . 1 . .
C C20B 1.04430(18) 0.68613(12) -0.08021(7) 0.0154(3) Uani d . 1 . .
C C21B 1.09192(19) 0.59116(12) -0.08653(8) 0.0183(3) Uani d . 1 . .
H H21B 1.0316 0.5441 -0.0701 0.022 Uiso calc R 1 . .
C C22B 1.2306(2) 0.56752(13) -0.11770(8) 0.0216(3) Uani d . 1 . .
H H22B 1.2633 0.5043 -0.1220 0.026 Uiso calc R 1 . .
C C23B 1.3209(2) 0.63729(13) -0.14245(8) 0.0221(3) Uani d . 1 . .
H H23B 1.4139 0.6208 -0.1631 0.027 Uiso calc R 1 . .
C C24B 1.2724(2) 0.73159(13) -0.13640(8) 0.0211(3) Uani d . 1 . .
H H24B 1.3327 0.7783 -0.1531 0.025 Uiso calc R 1 . .
C C25B 1.13422(19) 0.75638(12) -0.10552(8) 0.0190(3) Uani d . 1 . .
H H25B 1.1015 0.8196 -0.1017 0.023 Uiso calc R 1 . .
C C26B 0.7042(2) 0.98896(12) 0.19062(9) 0.0231(4) Uani d . 1 . .
H H26D 0.7049 1.0310 0.2337 0.035 Uiso calc R 1 . .
H H26E 0.5955 0.9730 0.1719 0.035 Uiso calc R 1 . .
H H26F 0.7633 1.0219 0.1617 0.035 Uiso calc R 1 . .
C C27B 0.5924(2) 0.87954(13) -0.02620(9) 0.0232(4) Uani d . 1 . .
H H27D 0.5940 0.8972 -0.0692 0.035 Uiso calc R 1 . .
H H27E 0.6185 0.9369 0.0080 0.035 Uiso calc R 1 . .
H H27F 0.4873 0.8516 -0.0211 0.035 Uiso calc R 1 . .
C C28 0.8096(3) 0.54578(19) 0.31209(13) 0.0480(6) Uani d . 1 . .
H H28A 0.8887 0.5014 0.2970 0.072 Uiso calc R 1 . .
H H28B 0.8553 0.5938 0.3498 0.072 Uiso calc R 1 . .
H H28C 0.7754 0.5780 0.2768 0.072 Uiso calc R 1 . .
C C29 0.6683(3) 0.48982(15) 0.33204(10) 0.0331(4) Uani d . 1 . .
H H29A 0.6245 0.4404 0.2940 0.040 Uiso calc R 1 . .
H H29B 0.7043 0.4563 0.3670 0.040 Uiso calc R 1 . .
O O3 0.54565(15) 0.54997(10) 0.35503(7) 0.0291(3) Uani d . 1 . .
H H3 0.5803 0.5897 0.3886 0.044 Uiso calc R 1 . .
H H2NA 0.208(3) 0.2048(18) 0.1585(13) 0.048(7) Uiso d . 1 . .
H H2NB 0.944(3) 0.9543(17) 0.2753(11) 0.035(6) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C19A O2A H2OA . . 109.5 ?
C7A N1A N2A . . 109.22(13) ?
C7A N1A C6A . . 128.56(13) ?
N2A N1A C6A . . 121.86(12) ?
C9A N2A N1A . . 107.11(12) ?
C9A N2A H2NA . . 123.4(15) ?
N1A N2A H2NA . . 119.1(15) ?
C18A N3A N4A . . 104.78(13) ?
C19A N4A N3A . . 110.62(13) ?
C19A N4A C20A . . 131.0(4) ?
N3A N4A C20A . . 118.0(4) ?
C19A N4A C20C . . 126.9(4) ?
N3A N4A C20C . . 122.3(4) ?
C20A N4A C20C . . 4.7(7) ?
C25A C20A N4A . . 125.2(7) ?
C25A C20A C21A . . 115.9(7) ?
N4A C20A C21A . . 118.0(7) ?
C22A C21A C20A . . 119.9(5) ?
C22A C21A H21A . . 120.1 ?
C20A C21A H21A . . 120.1 ?
C23A C22A C21A . . 121.3(4) ?
C23A C22A H22A . . 119.4 ?
C21A C22A H22A . . 119.4 ?
C24A C23A C22A . . 118.5(5) ?
C24A C23A H23A . . 120.7 ?
C22A C23A H23A . . 120.7 ?
C23A C24A C25A . . 120.7(5) ?
C23A C24A H24A . . 119.6 ?
C25A C24A H24A . . 119.6 ?
C20A C25A C24A . . 122.6(6) ?
C20A C25A H25A . . 118.7 ?
C24A C25A H25A . . 118.7 ?
C21C C20C C25C . . 120.5(7) ?
C21C C20C N4A . . 123.6(7) ?
C25C C20C N4A . . 115.0(7) ?
C20C C21C C22C . . 120.2(6) ?
C20C C21C H21C . . 119.9 ?
C22C C21C H21C . . 119.9 ?
C21C C22C C23C . . 119.9(4) ?
C21C C22C H22C . . 120.1 ?
C23C C22C H22C . . 120.1 ?
C22C C23C C24C . . 118.8(4) ?
C22C C23C H23C . . 120.6 ?
C24C C23C H23C . . 120.6 ?
C25C C24C C23C . . 122.1(5) ?
C25C C24C H24C . . 119.0 ?
C23C C24C H24C . . 119.0 ?
C24C C25C C20C . . 116.8(6) ?
C24C C25C H25C . . 121.6 ?
C20C C25C H25C . . 121.6 ?
C6A C1A C2A . . 119.20(16) ?
C6A C1A H1AA . . 120.4 ?
C2A C1A H1AA . . 120.4 ?
C3A C2A C1A . . 120.86(16) ?
C3A C2A H2AA . . 119.6 ?
C1A C2A H2AA . . 119.6 ?
C2A C3A C4A . . 119.44(16) ?
C2A C3A H3AA . . 120.3 ?
C4A C3A H3AA . . 120.3 ?
C3A C4A C5A . . 120.51(17) ?
C3A C4A H4AA . . 119.7 ?
C5A C4A H4AA . . 119.7 ?
C4A C5A C6A . . 119.54(16) ?
C4A C5A H5AA . . 120.2 ?
C6A C5A H5AA . . 120.2 ?
C1A C6A C5A . . 120.44(15) ?
C1A C6A N1A . . 119.82(14) ?
C5A C6A N1A . . 119.71(14) ?
O1A C7A N1A . . 122.85(14) ?
O1A C7A C8A . . 130.41(14) ?
N1A C7A C8A . . 106.74(13) ?
C9A C8A C7A . . 106.64(13) ?
C9A C8A C10A . . 128.32(14) ?
C7A C8A C10A . . 124.87(13) ?
N2A C9A C8A . . 110.07(14) ?
N2A C9A C26A . . 119.53(13) ?
C8A C9A C26A . . 130.39(14) ?
C17A C10A C8A . . 113.93(12) ?
C17A C10A C11A . . 113.52(12) ?
C8A C10A C11A . . 111.00(13) ?
C17A C10A H10A . . 105.9 ?
C8A C10A H10A . . 105.9 ?
C11A C10A H10A . . 105.9 ?
C16A C11A C12A . . 118.28(14) ?
C16A C11A C10A . . 120.60(14) ?
C12A C11A C10A . . 121.01(13) ?
C13A C12A C11A . . 121.06(15) ?
C13A C12A H12A . . 119.5 ?
C11A C12A H12A . . 119.5 ?
C14A C13A C12A . . 120.13(16) ?
C14A C13A H13A . . 119.9 ?
C12A C13A H13A . . 119.9 ?
C15A C14A C13A . . 119.30(15) ?
C15A C14A H14A . . 120.4 ?
C13A C14A H14A . . 120.4 ?
C14A C15A C16A . . 120.93(16) ?
C14A C15A H15A . . 119.5 ?
C16A C15A H15A . . 119.5 ?
C15A C16A C11A . . 120.29(16) ?
C15A C16A H16A . . 119.9 ?
C11A C16A H16A . . 119.9 ?
C19A C17A C18A . . 104.20(14) ?
C19A C17A C10A . . 128.55(15) ?
C18A C17A C10A . . 127.25(14) ?
N3A C18A C17A . . 112.25(14) ?
N3A C18A C27A . . 120.42(15) ?
C17A C18A C27A . . 127.33(15) ?
O2A C19A N4A . . 119.99(14) ?
O2A C19A C17A . . 131.81(15) ?
N4A C19A C17A . . 108.11(14) ?
C9A C26A H26A . . 109.5 ?
C9A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C9A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C18A C27A H27A . . 109.5 ?
C18A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C18A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C19B O2B H2OB . . 109.5 ?
C19B N4B N3B . . 110.75(12) ?
C19B N4B C20B . . 127.71(13) ?
N3B N4B C20B . . 119.94(12) ?
C18B N3B N4B . . 104.91(12) ?
C9B N2B N1B . . 108.23(13) ?
C9B N2B H2NB . . 123.5(13) ?
N1B N2B H2NB . . 119.7(13) ?
C7B N1B N2B . . 108.79(13) ?
C7B N1B C6B . . 129.47(14) ?
N2B N1B C6B . . 120.72(13) ?
C2B C1B C6B . . 118.92(17) ?
C2B C1B H1BA . . 120.5 ?
C6B C1B H1BA . . 120.5 ?
C1B C2B C3B . . 120.51(18) ?
C1B C2B H2BA . . 119.7 ?
C3B C2B H2BA . . 119.7 ?
C4B C3B C2B . . 120.17(18) ?
C4B C3B H3BA . . 119.9 ?
C2B C3B H3BA . . 119.9 ?
C3B C4B C5B . . 120.34(17) ?
C3B C4B H4BA . . 119.8 ?
C5B C4B H4BA . . 119.8 ?
C4B C5B C6B . . 119.04(17) ?
C4B C5B H5BA . . 120.5 ?
C6B C5B H5BA . . 120.5 ?
C1B C6B C5B . . 121.02(16) ?
C1B C6B N1B . . 119.51(15) ?
C5B C6B N1B . . 119.47(15) ?
O1B C7B N1B . . 123.73(14) ?
O1B C7B C8B . . 129.79(15) ?
N1B C7B C8B . . 106.47(13) ?
C9B C8B C7B . . 106.70(14) ?
C9B C8B C10B . . 128.39(14) ?
C7B C8B C10B . . 124.80(14) ?
N2B C9B C8B . . 109.63(14) ?
N2B C9B C26B . . 119.35(15) ?
C8B C9B C26B . . 131.00(15) ?
C8B C10B C17B . . 112.66(12) ?
C8B C10B C11B . . 112.68(12) ?
C17B C10B C11B . . 114.10(13) ?
C8B C10B H10B . . 105.5 ?
C17B C10B H10B . . 105.5 ?
C11B C10B H10B . . 105.5 ?
C12B C11B C16B . . 118.29(14) ?
C12B C11B C10B . . 119.94(13) ?
C16B C11B C10B . . 121.63(14) ?
C13B C12B C11B . . 121.02(15) ?
C13B C12B H12B . . 119.5 ?
C11B C12B H12B . . 119.5 ?
C12B C13B C14B . . 120.23(16) ?
C12B C13B H13B . . 119.9 ?
C14B C13B H13B . . 119.9 ?
C13B C14B C15B . . 119.71(15) ?
C13B C14B H14B . . 120.1 ?
C15B C14B H14B . . 120.1 ?
C14B C15B C16B . . 119.92(15) ?
C14B C15B H15B . . 120.0 ?
C16B C15B H15B . . 120.0 ?
C15B C16B C11B . . 120.82(15) ?
C15B C16B H16B . . 119.6 ?
C11B C16B H16B . . 119.6 ?
C19B C17B C18B . . 104.75(13) ?
C19B C17B C10B . . 128.64(13) ?
C18B C17B C10B . . 126.48(13) ?
N3B C18B C17B . . 112.30(13) ?
N3B C18B C27B . . 120.25(13) ?
C17B C18B C27B . . 127.45(14) ?
O2B C19B N4B . . 119.10(13) ?
O2B C19B C17B . . 133.62(14) ?
N4B C19B C17B . . 107.27(13) ?
C21B C20B C25B . . 120.29(14) ?
C21B C20B N4B . . 120.75(14) ?
C25B C20B N4B . . 118.96(14) ?
C22B C21B C20B . . 119.19(15) ?
C22B C21B H21B . . 120.4 ?
C20B C21B H21B . . 120.4 ?
C23B C22B C21B . . 120.69(16) ?
C23B C22B H22B . . 119.7 ?
C21B C22B H22B . . 119.7 ?
C24B C23B C22B . . 119.87(15) ?
C24B C23B H23B . . 120.1 ?
C22B C23B H23B . . 120.1 ?
C25B C24B C23B . . 120.19(15) ?
C25B C24B H24B . . 119.9 ?
C23B C24B H24B . . 119.9 ?
C24B C25B C20B . . 119.77(15) ?
C24B C25B H25B . . 120.1 ?
C20B C25B H25B . . 120.1 ?
C9B C26B H26D . . 109.5 ?
C9B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C9B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C18B C27B H27D . . 109.5 ?
C18B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C18B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C29 C28 H28A . . 109.5 ?
C29 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C29 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O3 C29 C28 . . 113.16(18) ?
O3 C29 H29A . . 108.9 ?
C28 C29 H29A . . 108.9 ?
O3 C29 H29B . . 108.9 ?
C28 C29 H29B . . 108.9 ?
H29A C29 H29B . . 107.8 ?
C29 O3 H3 . . 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
O1A C7A . 1.2720(19) ?
O2A C19A . 1.333(2) ?
O2A H2OA . 0.8200 ?
N1A C7A . 1.3727(19) ?
N1A N2A . 1.3892(18) ?
N1A C6A . 1.428(2) ?
N2A C9A . 1.359(2) ?
N2A H2NA . 0.93(3) ?
N3A C18A . 1.335(2) ?
N3A N4A . 1.3848(19) ?
N4A C19A . 1.363(2) ?
N4A C20A . 1.400(9) ?
N4A C20C . 1.461(10) ?
C20A C25A . 1.344(11) ?
C20A C21A . 1.424(9) ?
C21A C22A . 1.386(5) ?
C21A H21A . 0.9300 ?
C22A C23A . 1.371(6) ?
C22A H22A . 0.9300 ?
C23A C24A . 1.339(8) ?
C23A H23A . 0.9300 ?
C24A C25A . 1.401(8) ?
C24A H24A . 0.9300 ?
C25A H25A . 0.9300 ?
C20C C21C . 1.353(10) ?
C20C C25C . 1.428(11) ?
C21C C22C . 1.386(6) ?
C21C H21C . 0.9300 ?
C22C C23C . 1.387(7) ?
C22C H22C . 0.9300 ?
C23C C24C . 1.388(7) ?
C23C H23C . 0.9300 ?
C24C C25C . 1.372(7) ?
C24C H24C . 0.9300 ?
C25C H25C . 0.9300 ?
C1A C6A . 1.388(2) ?
C1A C2A . 1.390(2) ?
C1A H1AA . 0.9300 ?
C2A C3A . 1.384(3) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.385(3) ?
C3A H3AA . 0.9300 ?
C4A C5A . 1.388(2) ?
C4A H4AA . 0.9300 ?
C5A C6A . 1.390(2) ?
C5A H5AA . 0.9300 ?
C7A C8A . 1.422(2) ?
C8A C9A . 1.376(2) ?
C8A C10A . 1.517(2) ?
C9A C26A . 1.489(2) ?
C10A C17A . 1.512(2) ?
C10A C11A . 1.538(2) ?
C10A H10A . 0.9800 ?
C11A C16A . 1.392(2) ?
C11A C12A . 1.395(2) ?
C12A C13A . 1.391(2) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.381(2) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.381(3) ?
C14A H14A . 0.9300 ?
C15A C16A . 1.392(2) ?
C15A H15A . 0.9300 ?
C16A H16A . 0.9300 ?
C17A C19A . 1.383(2) ?
C17A C18A . 1.412(2) ?
C18A C27A . 1.491(2) ?
C26A H26A . 0.9600 ?
C26A H26B . 0.9600 ?
C26A H26C . 0.9600 ?
C27A H27A . 0.9600 ?
C27A H27B . 0.9600 ?
C27A H27C . 0.9600 ?
O2B C19B . 1.3191(18) ?
O2B H2OB . 0.8200 ?
O1B C7B . 1.2664(19) ?
N4B C19B . 1.3749(19) ?
N4B N3B . 1.3821(17) ?
N4B C20B . 1.4240(19) ?
N3B C18B . 1.3366(19) ?
N2B C9B . 1.354(2) ?
N2B N1B . 1.3798(19) ?
N2B H2NB . 0.95(2) ?
N1B C7B . 1.378(2) ?
N1B C6B . 1.424(2) ?
C1B C2B . 1.383(2) ?
C1B C6B . 1.391(2) ?
C1B H1BA . 0.9300 ?
C2B C3B . 1.392(3) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.376(3) ?
C3B H3BA . 0.9300 ?
C4B C5B . 1.391(3) ?
C4B H4BA . 0.9300 ?
C5B C6B . 1.394(2) ?
C5B H5BA . 0.9300 ?
C7B C8B . 1.429(2) ?
C8B C9B . 1.373(2) ?
C8B C10B . 1.500(2) ?
C9B C26B . 1.489(2) ?
C10B C17B . 1.515(2) ?
C10B C11B . 1.537(2) ?
C10B H10B . 0.9800 ?
C11B C12B . 1.392(2) ?
C11B C16B . 1.399(2) ?
C12B C13B . 1.386(2) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.387(2) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.388(2) ?
C14B H14B . 0.9300 ?
C15B C16B . 1.393(2) ?
C15B H15B . 0.9300 ?
C16B H16B . 0.9300 ?
C17B C19B . 1.389(2) ?
C17B C18B . 1.405(2) ?
C18B C27B . 1.498(2) ?
C20B C21B . 1.392(2) ?
C20B C25B . 1.396(2) ?
C21B C22B . 1.389(2) ?
C21B H21B . 0.9300 ?
C22B C23B . 1.387(2) ?
C22B H22B . 0.9300 ?
C23B C24B . 1.386(2) ?
C23B H23B . 0.9300 ?
C24B C25B . 1.386(2) ?
C24B H24B . 0.9300 ?
C25B H25B . 0.9300 ?
C26B H26D . 0.9600 ?
C26B H26E . 0.9600 ?
C26B H26F . 0.9600 ?
C27B H27D . 0.9600 ?
C27B H27E . 0.9600 ?
C27B H27F . 0.9600 ?
C28 C29 . 1.499(3) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 O3 . 1.414(2) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
O3 H3 . 0.8200 ?
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
O2A H2OA O1A . 0.8200 1.7600 2.5755(16) 173.00 y
O3 H3 N3A 2_666 0.8200 2.1100 2.923(2) 173.00 y
O2B H2OB O1B . 0.8200 1.6800 2.4970(16) 176.00 y
N2A H2NA N3B 2_665 0.93(3) 1.88(3) 2.810(2) 176(2) y
N2B H2NB O1A 1_665 0.95(2) 1.75(2) 2.6922(19) 173(2) y
C1B H1BA O1B . 0.9300 2.3700 2.925(2) 118.00 y
C2B H2BA O3 1_655 0.9300 2.4800 3.313(2) 149.00 y
C21A H21A O2A . 0.9300 2.4100 2.910(5) 114.00 y
C5B H5BA Cg1 2_666 0.9300 2.8900 3.595(3) 134.00 y
C29 H29B Cg2 1_655 0.9700 2.8000 3.492(2) 129.00 y
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
C7A N1A N2A C9A . . . . -4.81(17) ?
C6A N1A N2A C9A . . . . -178.43(14) ?
C18A N3A N4A C19A . . . . -1.23(16) ?
C18A N3A N4A C20A . . . . 172.3(4) ?
C18A N3A N4A C20C . . . . 174.5(4) ?
C19A N4A C20A C25A . . . . -164.5(5) ?
N3A N4A C20A C25A . . . . 23.5(9) ?
C20C N4A C20A C25A . . . . -133(9) ?
C19A N4A C20A C21A . . . . 26.8(9) ?
N3A N4A C20A C21A . . . . -145.2(5) ?
C20C N4A C20A C21A . . . . 58(9) ?
C25A C20A C21A C22A . . . . 10.8(9) ?
N4A C20A C21A C22A . . . . -179.4(5) ?
C20A C21A C22A C23A . . . . -3.9(7) ?
C21A C22A C23A C24A . . . . -3.9(7) ?
C22A C23A C24A C25A . . . . 4.5(8) ?
N4A C20A C25A C24A . . . . -179.5(6) ?
C21A C20A C25A C24A . . . . -10.5(10) ?
C23A C24A C25A C20A . . . . 3.1(9) ?
C19A N4A C20C C21C . . . . 11.4(10) ?
N3A N4A C20C C21C . . . . -163.6(6) ?
C20A N4A C20C C21C . . . . -139(9) ?
C19A N4A C20C C25C . . . . -157.5(4) ?
N3A N4A C20C C25C . . . . 27.5(8) ?
C20A N4A C20C C25C . . . . 52(9) ?
C25C C20C C21C C22C . . . . -13.2(11) ?
N4A C20C C21C C22C . . . . 178.4(6) ?
C20C C21C C22C C23C . . . . 2.4(9) ?
C21C C22C C23C C24C . . . . 6.4(8) ?
C22C C23C C24C C25C . . . . -4.4(8) ?
C23C C24C C25C C20C . . . . -5.9(8) ?
C21C C20C C25C C24C . . . . 14.9(11) ?
N4A C20C C25C C24C . . . . -175.8(5) ?
C6A C1A C2A C3A . . . . 0.3(3) ?
C1A C2A C3A C4A . . . . -0.1(3) ?
C2A C3A C4A C5A . . . . -0.4(3) ?
C3A C4A C5A C6A . . . . 0.7(3) ?
C2A C1A C6A C5A . . . . 0.0(2) ?
C2A C1A C6A N1A . . . . 178.35(14) ?
C4A C5A C6A C1A . . . . -0.6(2) ?
C4A C5A C6A N1A . . . . -178.87(15) ?
C7A N1A C6A C1A . . . . -47.2(2) ?
N2A N1A C6A C1A . . . . 125.08(16) ?
C7A N1A C6A C5A . . . . 131.11(17) ?
N2A N1A C6A C5A . . . . -56.6(2) ?
N2A N1A C7A O1A . . . . -176.91(14) ?
C6A N1A C7A O1A . . . . -3.8(3) ?
N2A N1A C7A C8A . . . . 3.49(17) ?
C6A N1A C7A C8A . . . . 176.56(14) ?
O1A C7A C8A C9A . . . . 179.56(16) ?
N1A C7A C8A C9A . . . . -0.87(17) ?
O1A C7A C8A C10A . . . . -4.8(3) ?
N1A C7A C8A C10A . . . . 174.72(14) ?
N1A N2A C9A C8A . . . . 4.26(17) ?
N1A N2A C9A C26A . . . . -176.17(14) ?
C7A C8A C9A N2A . . . . -2.12(17) ?
C10A C8A C9A N2A . . . . -177.52(14) ?
C7A C8A C9A C26A . . . . 178.36(17) ?
C10A C8A C9A C26A . . . . 3.0(3) ?
C9A C8A C10A C17A . . . . -115.97(17) ?
C7A C8A C10A C17A . . . . 69.41(19) ?
C9A C8A C10A C11A . . . . 114.39(17) ?
C7A C8A C10A C11A . . . . -60.23(19) ?
C17A C10A C11A C16A . . . . 29.1(2) ?
C8A C10A C11A C16A . . . . 158.99(14) ?
C17A C10A C11A C12A . . . . -154.73(15) ?
C8A C10A C11A C12A . . . . -24.9(2) ?
C16A C11A C12A C13A . . . . -0.7(2) ?
C10A C11A C12A C13A . . . . -176.92(15) ?
C11A C12A C13A C14A . . . . 0.7(3) ?
C12A C13A C14A C15A . . . . 0.1(3) ?
C13A C14A C15A C16A . . . . -0.9(3) ?
C14A C15A C16A C11A . . . . 0.9(3) ?
C12A C11A C16A C15A . . . . -0.1(2) ?
C10A C11A C16A C15A . . . . 176.12(16) ?
C8A C10A C17A C19A . . . . -69.5(2) ?
C11A C10A C17A C19A . . . . 58.8(2) ?
C8A C10A C17A C18A . . . . 110.58(17) ?
C11A C10A C17A C18A . . . . -121.05(16) ?
N4A N3A C18A C17A . . . . 0.32(17) ?
N4A N3A C18A C27A . . . . -179.89(14) ?
C19A C17A C18A N3A . . . . 0.66(17) ?
C10A C17A C18A N3A . . . . -179.42(14) ?
C19A C17A C18A C27A . . . . -179.11(16) ?
C10A C17A C18A C27A . . . . 0.8(3) ?
N3A N4A C19A O2A . . . . -175.35(13) ?
C20A N4A C19A O2A . . . . 12.2(5) ?
C20C N4A C19A O2A . . . . 9.1(5) ?
N3A N4A C19A C17A . . . . 1.69(17) ?
C20A N4A C19A C17A . . . . -170.8(5) ?
C20C N4A C19A C17A . . . . -173.8(5) ?
C18A C17A C19A O2A . . . . 175.16(16) ?
C10A C17A C19A O2A . . . . -4.7(3) ?
C18A C17A C19A N4A . . . . -1.39(16) ?
C10A C17A C19A N4A . . . . 178.70(14) ?
C19B N4B N3B C18B . . . . -0.79(17) ?
C20B N4B N3B C18B . . . . -167.49(14) ?
C9B N2B N1B C7B . . . . -2.77(17) ?
C9B N2B N1B C6B . . . . -172.31(13) ?
C6B C1B C2B C3B . . . . -0.9(3) ?
C1B C2B C3B C4B . . . . 0.1(3) ?
C2B C3B C4B C5B . . . . 0.4(3) ?
C3B C4B C5B C6B . . . . -0.2(3) ?
C2B C1B C6B C5B . . . . 1.2(3) ?
C2B C1B C6B N1B . . . . -178.64(16) ?
C4B C5B C6B C1B . . . . -0.6(3) ?
C4B C5B C6B N1B . . . . 179.18(16) ?
C7B N1B C6B C1B . . . . 29.4(2) ?
N2B N1B C6B C1B . . . . -163.45(15) ?
C7B N1B C6B C5B . . . . -150.41(16) ?
N2B N1B C6B C5B . . . . 16.7(2) ?
N2B N1B C7B O1B . . . . -178.76(14) ?
C6B N1B C7B O1B . . . . -10.4(2) ?
N2B N1B C7B C8B . . . . 0.17(16) ?
C6B N1B C7B C8B . . . . 168.50(14) ?
O1B C7B C8B C9B . . . . -178.72(15) ?
N1B C7B C8B C9B . . . . 2.43(16) ?
O1B C7B C8B C10B . . . . 4.9(2) ?
N1B C7B C8B C10B . . . . -173.96(13) ?
N1B N2B C9B C8B . . . . 4.39(17) ?
N1B N2B C9B C26B . . . . -174.06(13) ?
C7B C8B C9B N2B . . . . -4.22(17) ?
C10B C8B C9B N2B . . . . 171.99(14) ?
C7B C8B C9B C26B . . . . 173.99(16) ?
C10B C8B C9B C26B . . . . -9.8(3) ?
C9B C8B C10B C17B . . . . 109.83(17) ?
C7B C8B C10B C17B . . . . -74.59(18) ?
C9B C8B C10B C11B . . . . -119.33(17) ?
C7B C8B C10B C11B . . . . 56.26(18) ?
C8B C10B C11B C12B . . . . -168.74(13) ?
C17B C10B C11B C12B . . . . -38.62(19) ?
C8B C10B C11B C16B . . . . 15.51(19) ?
C17B C10B C11B C16B . . . . 145.62(14) ?
C16B C11B C12B C13B . . . . 0.2(2) ?
C10B C11B C12B C13B . . . . -175.73(14) ?
C11B C12B C13B C14B . . . . -0.8(3) ?
C12B C13B C14B C15B . . . . 0.6(3) ?
C13B C14B C15B C16B . . . . 0.2(2) ?
C14B C15B C16B C11B . . . . -0.8(2) ?
C12B C11B C16B C15B . . . . 0.6(2) ?
C10B C11B C16B C15B . . . . 176.46(14) ?
C8B C10B C17B C19B . . . . 59.2(2) ?
C11B C10B C17B C19B . . . . -70.9(2) ?
C8B C10B C17B C18B . . . . -115.95(17) ?
C11B C10B C17B C18B . . . . 113.92(17) ?
N4B N3B C18B C17B . . . . 0.58(18) ?
N4B N3B C18B C27B . . . . -179.46(14) ?
C19B C17B C18B N3B . . . . -0.16(19) ?
C10B C17B C18B N3B . . . . 175.94(15) ?
C19B C17B C18B C27B . . . . 179.87(16) ?
C10B C17B C18B C27B . . . . -4.0(3) ?
N3B N4B C19B O2B . . . . -179.02(13) ?
C20B N4B C19B O2B . . . . -13.6(2) ?
N3B N4B C19B C17B . . . . 0.71(18) ?
C20B N4B C19B C17B . . . . 166.11(15) ?
C18B C17B C19B O2B . . . . 179.34(17) ?
C10B C17B C19B O2B . . . . 3.4(3) ?
C18B C17B C19B N4B . . . . -0.33(17) ?
C10B C17B C19B N4B . . . . -176.32(15) ?
C19B N4B C20B C21B . . . . 48.7(2) ?
N3B N4B C20B C21B . . . . -147.13(15) ?
C19B N4B C20B C25B . . . . -130.94(17) ?
N3B N4B C20B C25B . . . . 33.3(2) ?
C25B C20B C21B C22B . . . . 0.6(2) ?
N4B C20B C21B C22B . . . . -178.97(15) ?
C20B C21B C22B C23B . . . . -0.1(3) ?
C21B C22B C23B C24B . . . . -0.3(3) ?
C22B C23B C24B C25B . . . . 0.2(3) ?
C23B C24B C25B C20B . . . . 0.3(3) ?
C21B C20B C25B C24B . . . . -0.7(2) ?
N4B C20B C25B C24B . . . . 178.90(15) ?
